data_hasj220913a
_audit_creation_date               2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C55 H105 Mg N4 Na3 Si4'
_chemical_formula_sum              'C55 H105 Mg N4 Na3 Si4'
_chemical_formula_weight           1028.06
_chemical_melting_point            ?
_chemical_oxdiff_formula           C55H105MgN4Na3Si4
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     19.4688(3)
_cell_length_b                     22.1144(3)
_cell_length_c                     45.7469(5)
_cell_angle_alpha                  90
_cell_angle_beta                   98.7055(12)
_cell_angle_gamma                  90
_cell_volume                       19469.0(4)
_cell_formula_units_Z              12
_cell_measurement_reflns_used      34278
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        72.6070
_cell_measurement_theta_min        3.0020
_shelx_estimated_absorpt_T_max     0.915
_shelx_estimated_absorpt_T_min     0.573
_exptl_absorpt_coefficient_mu      1.394
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.262
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear brown'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      brown
_exptl_crystal_density_diffrn      1.052
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               6768
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 -14 -4 0.1429
 2 -1 1 0.2036
 -11 4 -8 0.1633
 -1 14 3 0.1509
 6 12 8 0.1784
 -8 1 25 0.0367
 8 -1 -25 0.0210
 1 11 19 0.1588
 9 -6 15 0.2090
 -2 -10 -20 0.1926
 1 -2 0 0.1798
 -5 -11 16 0.1144
 -5 5 27 0.0920
 -1 -1 30 0.1379
 -4 9 -20 0.1822

_exptl_crystal_size_max            0.45
_exptl_crystal_size_mid            0.308
_exptl_crystal_size_min            0.065
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.5999 -14.2535 -3.5246 0.5415 -0.1904 -0.8188
 2.0001 -1.0010 0.9988 -0.0950 0.0243 -0.1539
 -11.0867 3.9248 -7.6286 0.5987 -0.2126 0.7722
 -1.4885 14.2185 2.8151 -0.4793 0.1683 0.8614
 5.7910 11.7958 7.8673 -0.8787 0.3101 0.3629
 -8.2898 1.1562 24.9737 0.4091 0.8583 0.3098
 8.0980 -0.6816 -25.3681 -0.4141 -0.8687 -0.2719
 1.4149 10.6271 18.9501 -0.5843 0.6841 0.4367
 8.5993 -5.6253 15.1189 -0.3943 0.4598 -0.7957
 -2.3555 -9.6789 -20.1295 0.6125 -0.7168 -0.3333
 0.9993 -2.0022 -0.0010 0.0142 -0.0121 -0.1596
 -5.2430 -11.0141 16.2268 0.7256 0.4986 -0.4743
 -4.6733 4.6660 27.2090 0.0237 0.9431 0.3316
 -1.2773 -1.1795 29.5534 0.0254 0.9853 -0.1690
 -4.0289 8.8197 -19.7637 -0.0166 -0.6087 0.7932

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0713
_diffrn_reflns_av_unetI/netI       0.0575
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         39
_diffrn_reflns_limit_l_min         -54
_diffrn_reflns_number              106171
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.079
_diffrn_reflns_theta_max           67.079
_diffrn_reflns_theta_min           2.628
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -112.00 -17.00   1.00   16.00    --  -41.15 -38.00  90.00   95
  2  ω    -87.00  -6.00   1.00   16.00    --  -41.15 125.00  30.00   81
  3  ω    -47.00 -15.00   1.00   16.00    --  -41.15 125.00 -60.00   32
  4  ω     79.00 172.00   1.00   64.00    --  104.35  45.00  60.00   93
  5  ω     31.00 111.00   1.00   64.00    --  104.35-125.00-120.00   80
  6  ω    115.00 178.00   1.00   64.00    --  104.35  77.00   0.00   63
  7  ω     38.00 133.00   1.00   64.00    --  104.35 -30.00-120.00   95
  8  ω     36.00 106.00   1.00   64.00    --  104.35 -94.00 -90.00   70
  9  ω   -114.00 -80.00   1.00   16.00    --  -41.40 -57.00-150.00   34
 10  ω   -114.00 -13.00   1.00   16.00    --  -41.40 -57.00 -30.00  101
 11  ω   -114.00 -37.00   1.00   16.00    --  -41.40 -57.00-120.00   77
 12  ω    -31.00  70.00   1.00   16.00    --   41.40 -57.00-180.00  101
 13  ω   -114.00 -19.00   1.00   16.00    --  -41.40 -57.00  60.00   95
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0656665000
_diffrn_orient_matrix_UB_12        -0.0398746000
_diffrn_orient_matrix_UB_13        -0.0035685000
_diffrn_orient_matrix_UB_21        -0.0020684000
_diffrn_orient_matrix_UB_22        0.0049975000
_diffrn_orient_matrix_UB_23        0.0334494000
_diffrn_orient_matrix_UB_31        -0.0457861000
_diffrn_orient_matrix_UB_32        0.0568634000
_diffrn_orient_matrix_UB_33        -0.0054271000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  25418
_reflns_number_total               34611
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.603
_refine_diff_density_min           -0.393
_refine_diff_density_rms           0.075
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2241
_refine_ls_number_reflns           34611
_refine_ls_number_restraints       2305
_refine_ls_R_factor_all            0.0960
_refine_ls_R_factor_gt             0.0736
_refine_ls_restrained_S_all        0.999
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1125P)²+15.5454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1907
_refine_ls_wR_factor_ref           0.2166
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26A-C23A \\sim C26-C23 \\sim C24-C23 \\sim C24A-C23A \\sim C21A-C18A \\sim
C21-C18 \\sim C19A-C18A ~
 C19-C18 \\sim C90-C89 \\sim C167-C166 \\sim C92-C89 \\sim C169-C166
 with sigma of 0.02
 C18-C13 \\sim C18A-C13 \\sim C23A-C17 \\sim C23-C17 \\sim C89-C84 \\sim
C84-C166
 with sigma of 0.02
 Si8A-C176 \\sim Si8-C110 \\sim Si8-C109 \\sim Si8A-C175 \\sim Si8-C108 \\sim
Si8A-C174 \\sim Si7B-
 C178 \\sim Si7-C107 \\sim Si7A-C171 \\sim Si7B-C177 \\sim Si7-C105 \\sim
Si7-C106 \\sim Si7A-C173 ~
 Si7B-C179 \\sim Si7A-C172 \\sim Si12-C163 \\sim Si14-C180 \\sim Si12-C164
\\sim Si14-C181 \\sim Si14-
 C182 \\sim Si12-C165 \\sim Si13-C184 \\sim Si11-C160 \\sim Si13-C185 \\sim
Si11-C162 \\sim Si11-C161 ~
 Si13-C183
 with sigma of 0.02
 C27A-C26A \\sim C27-C26 \\sim C25-C24 \\sim C25A-C24A \\sim C22A-C21A \\sim
C22-C21 \\sim C20A-C19A ~
 C20-C19 \\sim C93-C92 \\sim C170-C169 \\sim C168-C167 \\sim C91-C90
 with sigma of 0.02
 Si8-N8 \\sim Si8A-N8 \\sim Si7-N8 \\sim Si7B-N8 \\sim Si7A-N8 \\sim Si12-N12
\\sim Si14-N12A \\sim Si13-
 N12A \\sim Si11-N12
 with sigma of 0.02
 C173-C171 \\sim C171-C172 \\sim C173-C172
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C166 \\sim C167 \\sim C168
\\sim C169 \\sim C170: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
Si7 \\sim Si7A \\sim C171 \\sim C172 \\sim C173 \\sim C177 \\sim C178 \\sim
C179: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
4A
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C18A \\sim C19A \\sim C20A
\\sim C21A \\sim C22A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C23A \\sim C24A \\sim C25A
\\sim C26A \\sim C27A: within 3A with sigma of 0.03 and sigma for terminal
atoms of 0.06 within 3A
Si11 \\sim Si12 \\sim N12 \\sim C160 \\sim C161 \\sim C162 \\sim C163 \\sim
C164 \\sim C165 \\sim Si13 \\sim Si14 \\sim N12A \\sim C180 \\sim C181 \\sim
C182 \\sim C183 \\sim C184 \\sim C185: within 3A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3A
Si8 \\sim C108 \\sim C109 \\sim C110 \\sim Si8A \\sim C174 \\sim C175 \\sim
C176: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
4A
Si7 \\sim C105 \\sim C106 \\sim C107 \\sim Si7A \\sim C171 \\sim C172 \\sim
C173 \\sim Si7B \\sim C177 \\sim C178 \\sim C179: within 4A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 N8, Si7, Si7A, C171, C172, C173, C177, C178, C179
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, Si7B, C177, C178, C179
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(Si7A)+Sof(C171)+Sof(H17M)+Sof(H17N)+Sof(H17O)+Sof(C172)+Sof(H17P)+
 Sof(H17Q)+Sof(H17R)+Sof(C173)+Sof(H17A)+Sof(H17B)+Sof(H17C)]+1*[Sof(Si7)+
 Sof(C105)+Sof(H10V)+Sof(H10W)+Sof(H10X)+Sof(C106)+Sof(H10Z)+Sof(H1AH)+
 Sof(H1AI)+Sof(C107)+Sof(H10Y)+Sof(H1AF)+Sof(H1AG)]+1*[Sof(Si7B)+Sof(C177)+
 Sof(H203)+Sof(H204)+Sof(H205)+Sof(C178)+Sof(H200)+Sof(H201)+Sof(H202)+
 Sof(C179)+Sof(H206)+Sof(H207)+Sof(H208)]=1 with esd of 0.00001
 Sof(C166)=Sof(H166)=Sof(C167)=Sof(H16A)=Sof(H16B)=Sof(C168)=Sof(H16C)=
 Sof(H16D)=Sof(H16E)=Sof(C169)=Sof(H16F)=Sof(H16G)=Sof(C170)=Sof(H17S)=
 Sof(H17T)=Sof(H17U)=1-FVAR(1)
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 FVAR(1)
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(2)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(3)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 FVAR(3)
 Sof(Si13)=Sof(Si14)=Sof(N12A)=Sof(C180)=Sof(H18Q)=Sof(H18R)=Sof(H18S)=
 Sof(C181)=Sof(H18N)=Sof(H18O)=Sof(H18P)=Sof(C182)=Sof(H18K)=Sof(H18L)=
 Sof(H18M)=Sof(C183)=Sof(H18B)=Sof(H18C)=Sof(H18D)=Sof(C184)=Sof(H18H)=
 Sof(H18I)=Sof(H18J)=Sof(C185)=Sof(H18E)=Sof(H18F)=Sof(H18G)=1-FVAR(4)
 Sof(Si11)=Sof(Si12)=Sof(N12)=Sof(C160)=Sof(H16W)=Sof(H16X)=Sof(H16Y)=
 Sof(C161)=Sof(H16N)=Sof(H16O)=Sof(H16P)=Sof(C162)=Sof(H16Q)=Sof(H16R)=
 Sof(H16S)=Sof(C163)=Sof(H16H)=Sof(H16I)=Sof(H16J)=Sof(C164)=Sof(H16K)=
 Sof(H16L)=Sof(H16M)=Sof(C165)=Sof(H16T)=Sof(H16U)=Sof(H16V)=FVAR(4)
 Sof(Si8A)=Sof(C174)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C175)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C176)=Sof(H17G)=Sof(H17H)=Sof(H17I)=1-FVAR(5)
 Sof(Si8)=Sof(C108)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C109)=Sof(H10S)=
 Sof(H10T)=Sof(H10U)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(5)
 Sof(Si7B)=Sof(C177)=Sof(H203)=Sof(H204)=Sof(H205)=Sof(C178)=Sof(H200)=
 Sof(H201)=Sof(H202)=Sof(C179)=Sof(H206)=Sof(H207)=Sof(H208)=FVAR(6)
 Sof(Si7A)=Sof(C171)=Sof(H17M)=Sof(H17N)=Sof(H17O)=Sof(C172)=Sof(H17P)=
 Sof(H17Q)=Sof(H17R)=Sof(C173)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(7)
 Sof(Si7)=Sof(C105)=Sof(H10V)=Sof(H10W)=Sof(H10X)=Sof(C106)=Sof(H10Z)=
 Sof(H1AH)=Sof(H1AI)=Sof(C107)=Sof(H10Y)=Sof(H1AF)=Sof(H1AG)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C34(H34), C39(H39), C18(H18), C23(H23), C18A(H18A), C23A(H23A), C73(H73),
 C78(H78), C94(H94), C89(H89), C166(H166), C128(H128), C133(H133), C144(H144),
 C149(H149)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C37(H37A,H37B), C40(H40A,H40B), C42(H42A,H42B), C19(H19A,
 H19B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B), C19A(H19C,H19D),
 C21A(H21C,H21D), C24A(H24C,H24D), C26A(H26C,H26D), C74(H74A,H74B), C76(H76A,
 H76B), C79(H79A,H79B), C81(H81A,H81B), C95(H95A,H95B), C97(H97A,H97B),
 C90(H90A,H90B), C92(H92A,H92B), C167(H16A,H16B), C169(H16F,H16G), C129(H12A,
 H12B), C131(H13C,H13D), C134(H13A,H13B), C136(H13K,H13L), C145(H14A,H14B),
 C147(H14C,H14D), C150(H15A,H15B), C152(H15C,H15D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C57(H57),
 C69(H69), C70(H70), C71(H71), C85(H85), C86(H86), C87(H87), C112(H112),
 C124(H124), C125(H125), C126(H126), C140(H140), C141(H141), C142(H142)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H,H10,
 H1AA), C11(H11D,H11E,H11F), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C20A(H20D,H20E,
 H20F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C75(H75A,H75B,H75C), C77(H77A,
 H77B,H77C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C96(H96A,H96B,H96C),
 C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10G,H10H,H10I), C101(H10A,H10B,
 H10C), C102(H10M,H10N,H10O), C103(H10J,H10K,H10L), C104(H10D,H10E,H10F),
 C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C105(H10V,H10W,H10X), C106(H10Z,H1AH,
 H1AI), C107(H10Y,H1AF,H1AG), C108(H10P,H10Q,H10R), C109(H10S,H10T,H10U),
 C110(H11A,H11B,H11C), C168(H16C,H16D,H16E), C170(H17S,H17T,H17U), C171(H17M,
 H17N,H17O), C172(H17P,H17Q,H17R), C173(H17A,H17B,H17C), C174(H17J,H17K,H17L),
 C175(H17D,H17E,H17F), C176(H17G,H17H,H17I), C177(H203,H204,H205), C178(H200,
 H201,H202), C179(H206,H207,H208), C115(H11J,H11K,H11L), C116(H11M,H11N,H11O),
 C117(H11P,H11Q,H11R), C119(H11G,H11H,H11I), C120(H12F,H12G,H12H), C121(H12C,
 H12D,H12E), C130(H13E,H13F,H13G), C132(H13H,H13I,H13J), C135(H13P,H13Q,H13R),
 C137(H13M,H13N,H13O), C146(H14E,H14F,H14G), C148(H14H,H14I,H14J), C151(H15H,
 H15I,H15J), C153(H15K,H15L,H15M), C154(H15T,H15U,H15V), C155(H15N,H15O,H15P),
 C156(H15Z,H1AB,H1AC), C157(H15W,H15X,H15Y), C158(H15E,H15F,H15G), C159(H15Q,
 H15R,H15S), C160(H16W,H16X,H16Y), C161(H16N,H16O,H16P), C162(H16Q,H16R,H16S),
 C163(H16H,H16I,H16J), C164(H16K,H16L,H16M), C165(H16T,H16U,H16V), C180(H18Q,
 H18R,H18S), C181(H18N,H18O,H18P), C182(H18K,H18L,H18M), C183(H18B,H18C,H18D),
 C184(H18H,H18I,H18J), C185(H18E,H18F,H18G)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Si1 Si 0.87631(4) 0.86356(4) 0.55590(2) 0.0352(2) Uani 1 1 d . . . . .
 Si2 Si 0.73062(4) 0.81828(5) 0.55825(2) 0.0383(2) Uani 1 1 d . . . . .
 Si3 Si 1.00090(4) 0.65505(4) 0.60702(2) 0.0362(2) Uani 1 1 d . . . . .
 Si4 Si 0.87348(5) 0.59288(4) 0.57671(2) 0.0371(2) Uani 1 1 d . . . . .
 Mg1 Mg 0.82009(5) 0.76851(5) 0.67865(2) 0.0318(2) Uani 1 1 d . . . . .
 Na1 Na 0.81086(8) 0.86497(8) 0.62171(3) 0.0541(4) Uani 1 1 d . . . . .
 Na2 Na 0.86192(7) 0.63956(6) 0.64458(3) 0.0429(3) Uani 1 1 d . . . . .
 Na3 Na 0.86196(7) 0.74230(7) 0.59751(4) 0.0547(4) Uani 1 1 d . . . . .
 N1 N 0.82268(12) 0.84276(11) 0.70873(5) 0.0296(5) Uani 1 1 d . . . . .
 N2 N 0.78643(12) 0.71259(11) 0.71143(5) 0.0295(5) Uani 1 1 d . . . . .
 N3 N 0.81407(14) 0.83215(13) 0.57311(6) 0.0393(6) Uani 1 1 d . . . . .
 N4 N 0.91364(13) 0.64325(12) 0.60136(6) 0.0351(6) Uani 1 1 d . . . . .
 C1 C 0.80790(16) 0.84158(14) 0.73613(7) 0.0331(7) Uani 1 1 d . . . . .
 C2 C 0.78607(16) 0.78842(14) 0.74884(7) 0.0351(7) Uani 1 1 d . . . . .
 H2 H 0.776542 0.793847 0.768436 0.042 Uiso 1 1 calc R U . . .
 C3 C 0.77549(16) 0.72889(14) 0.73842(6) 0.0327(7) Uani 1 1 d . . . . .
 C4 C 0.81553(18) 0.89632(15) 0.75845(7) 0.0397(7) Uani 1 1 d . . . . .
 C5 C 0.83591(19) 0.95720(15) 0.74614(8) 0.0440(8) Uani 1 1 d . . . . .
 H5A H 0.879233 0.952497 0.737902 0.066 Uiso 1 1 calc R U . . .
 H5B H 0.842579 0.987201 0.762085 0.066 Uiso 1 1 calc R U . . .
 H5C H 0.798939 0.970786 0.730572 0.066 Uiso 1 1 calc R U . . .
 C6 C 0.7476(2) 0.90717(17) 0.77125(8) 0.0484(9) Uani 1 1 d . . . . .
 H6A H 0.709811 0.915871 0.755096 0.073 Uiso 1 1 calc R U . . .
 H6B H 0.753779 0.941583 0.784894 0.073 Uiso 1 1 calc R U . . .
 H6C H 0.736188 0.870961 0.781881 0.073 Uiso 1 1 calc R U . . .
 C7 C 0.8732(2) 0.87977(17) 0.78448(7) 0.0486(9) Uani 1 1 d . . . . .
 H7A H 0.858071 0.845118 0.795253 0.073 Uiso 1 1 calc R U . . .
 H7B H 0.881927 0.914405 0.797893 0.073 Uiso 1 1 calc R U . . .
 H7C H 0.915918 0.869341 0.776743 0.073 Uiso 1 1 calc R U . . .
 C8 C 0.74626(18) 0.68622(15) 0.76122(7) 0.0387(7) Uani 1 1 d . . . . .
 C9 C 0.73449(18) 0.61978(15) 0.75260(7) 0.0400(7) Uani 1 1 d . . . . .
 H9A H 0.711420 0.599230 0.767426 0.060 Uiso 1 1 calc R U . . .
 H9B H 0.779318 0.600349 0.751609 0.060 Uiso 1 1 calc R U . . .
 H9C H 0.705181 0.617182 0.733237 0.060 Uiso 1 1 calc R U . . .
 C10 C 0.67536(19) 0.71211(17) 0.76627(8) 0.0487(9) Uani 1 1 d . . . . .
 H H 0.681793 0.753126 0.774329 0.073 Uiso 1 1 calc R U . . .
 H10 H 0.655421 0.686331 0.780253 0.073 Uiso 1 1 calc R U . . .
 H1AA H 0.643856 0.713318 0.747415 0.073 Uiso 1 1 calc R U . . .
 C11 C 0.7961(2) 0.68643(16) 0.79105(7) 0.0443(8) Uani 1 1 d . . . . .
 H11D H 0.776641 0.661266 0.805406 0.066 Uiso 1 1 calc R U . . .
 H11E H 0.801911 0.727930 0.798532 0.066 Uiso 1 1 calc R U . . .
 H11F H 0.841421 0.670213 0.788074 0.066 Uiso 1 1 calc R U . . .
 C12 C 0.83079(16) 0.89401(14) 0.69098(6) 0.0322(6) Uani 1 1 d . . . . .
 C13 C 0.77028(18) 0.92506(17) 0.67726(8) 0.0459(8) Uani 1 1 d D . . . .
 C14 C 0.7782(2) 0.9681(2) 0.65585(10) 0.0701(13) Uani 1 1 d . . . . .
 H14 H 0.738295 0.989135 0.646459 0.084 Uiso 1 1 calc R U . . .
 C15 C 0.8420(2) 0.9812(2) 0.64781(9) 0.0636(12) Uani 1 1 d . . . . .
 H15 H 0.845833 1.010837 0.633098 0.076 Uiso 1 1 calc R U . . .
 C16 C 0.90027(18) 0.95101(15) 0.66128(7) 0.0418(8) Uani 1 1 d . . . . .
 H16 H 0.944184 0.960612 0.655840 0.050 Uiso 1 1 calc R U . . .
 C17 C 0.89649(16) 0.90695(14) 0.68259(7) 0.0341(7) Uani 1 1 d D . . . .
 C28 C 0.79072(15) 0.65257(14) 0.70081(6) 0.0301(6) Uani 1 1 d . . . . .
 C29 C 0.73847(15) 0.63086(14) 0.67806(6) 0.0302(6) Uani 1 1 d . . . . .
 C30 C 0.74800(16) 0.57414(14) 0.66592(7) 0.0349(7) Uani 1 1 d . . . . .
 H30 H 0.713309 0.558851 0.650896 0.042 Uiso 1 1 calc R U . . .
 C31 C 0.80680(17) 0.53932(15) 0.67516(7) 0.0390(7) Uani 1 1 d . . . . .
 H31 H 0.811738 0.500475 0.666860 0.047 Uiso 1 1 calc R U . . .
 C32 C 0.85821(16) 0.56220(15) 0.69672(7) 0.0365(7) Uani 1 1 d . . . . .
 H32 H 0.898711 0.538739 0.702849 0.044 Uiso 1 1 calc R U . . .
 C33 C 0.85193(15) 0.61838(15) 0.70951(6) 0.0330(7) Uani 1 1 d . . . . .
 C34 C 0.67283(15) 0.66733(15) 0.66719(7) 0.0349(7) Uani 1 1 d . . . . .
 H34 H 0.683116 0.710023 0.673608 0.042 Uiso 1 1 calc R U . . .
 C35 C 0.65705(16) 0.66845(16) 0.63353(7) 0.0385(7) Uani 1 1 d . . . . .
 H35A H 0.648475 0.626532 0.626280 0.046 Uiso 1 1 calc R U . . .
 H35B H 0.698456 0.683700 0.625682 0.046 Uiso 1 1 calc R U . . .
 C36 C 0.59449(17) 0.70750(17) 0.62122(8) 0.0451(8) Uani 1 1 d . . . . .
 H36A H 0.592033 0.711346 0.599743 0.068 Uiso 1 1 calc R U . . .
 H36B H 0.599503 0.747696 0.630309 0.068 Uiso 1 1 calc R U . . .
 H36C H 0.551833 0.688485 0.625713 0.068 Uiso 1 1 calc R U . . .
 C37 C 0.61033(18) 0.64739(18) 0.68159(8) 0.0483(9) Uani 1 1 d . . . . .
 H37A H 0.622603 0.652115 0.703270 0.058 Uiso 1 1 calc R U . . .
 H37B H 0.571235 0.675217 0.674966 0.058 Uiso 1 1 calc R U . . .
 C38 C 0.5852(2) 0.5830(2) 0.67520(11) 0.0667(12) Uani 1 1 d . . . . .
 H38A H 0.572544 0.577442 0.653809 0.100 Uiso 1 1 calc R U . . .
 H38B H 0.544457 0.575339 0.684911 0.100 Uiso 1 1 calc R U . . .
 H38C H 0.622286 0.554579 0.682777 0.100 Uiso 1 1 calc R U . . .
 C39 C 0.91063(16) 0.64290(16) 0.73256(7) 0.0376(7) Uani 1 1 d . . . . .
 H39 H 0.889539 0.674622 0.744005 0.045 Uiso 1 1 calc R U . . .
 C40 C 0.96766(17) 0.67460(17) 0.71799(8) 0.0475(9) Uani 1 1 d . . . . .
 H40A H 0.944987 0.703657 0.703108 0.057 Uiso 1 1 calc R U . . .
 H40B H 0.997593 0.698131 0.733348 0.057 Uiso 1 1 calc R U . . .
 C41 C 1.01363(19) 0.6328(2) 0.70300(9) 0.0573(10) Uani 1 1 d . . . . .
 H41A H 0.985098 0.610908 0.686923 0.086 Uiso 1 1 calc R U . . .
 H41B H 1.036666 0.603823 0.717474 0.086 Uiso 1 1 calc R U . . .
 H41C H 1.048771 0.656744 0.694944 0.086 Uiso 1 1 calc R U . . .
 C42 C 0.93980(18) 0.59461(18) 0.75468(8) 0.0491(9) Uani 1 1 d . . . . .
 H42A H 0.962973 0.563134 0.744265 0.059 Uiso 1 1 calc R U . . .
 H42B H 0.900943 0.575172 0.762802 0.059 Uiso 1 1 calc R U . . .
 C43 C 0.9916(2) 0.6195(2) 0.78015(9) 0.0694(13) Uani 1 1 d . . . . .
 H43A H 1.032139 0.635793 0.772439 0.104 Uiso 1 1 calc R U . . .
 H43B H 1.006438 0.587035 0.794264 0.104 Uiso 1 1 calc R U . . .
 H43C H 0.969577 0.651800 0.790118 0.104 Uiso 1 1 calc R U . . .
 C44 C 0.95785(19) 0.8740(2) 0.58341(8) 0.0526(10) Uani 1 1 d . . . . .
 H44A H 0.948143 0.900854 0.599348 0.079 Uiso 1 1 calc R U . . .
 H44B H 0.994117 0.892019 0.573474 0.079 Uiso 1 1 calc R U . . .
 H44C H 0.973685 0.834714 0.591716 0.079 Uiso 1 1 calc R U . . .
 C45 C 0.8547(2) 0.94033(17) 0.53947(8) 0.0510(9) Uani 1 1 d . . . . .
 H45A H 0.814687 0.937109 0.523733 0.076 Uiso 1 1 calc R U . . .
 H45B H 0.894732 0.956121 0.531221 0.076 Uiso 1 1 calc R U . . .
 H45C H 0.843438 0.967797 0.554867 0.076 Uiso 1 1 calc R U . . .
 C46 C 0.90068(18) 0.81486(17) 0.52530(7) 0.0444(8) Uani 1 1 d . . . . .
 H46A H 0.922335 0.777455 0.533685 0.067 Uiso 1 1 calc R U . . .
 H46B H 0.933532 0.836775 0.514931 0.067 Uiso 1 1 calc R U . . .
 H46C H 0.858863 0.805021 0.511341 0.067 Uiso 1 1 calc R U . . .
 C47 C 0.67172(17) 0.83501(17) 0.58622(8) 0.0441(8) Uani 1 1 d . . . . .
 H47A H 0.686793 0.811628 0.604252 0.066 Uiso 1 1 calc R U . . .
 H47B H 0.623933 0.823847 0.578076 0.066 Uiso 1 1 calc R U . . .
 H47C H 0.673726 0.878266 0.590925 0.066 Uiso 1 1 calc R U . . .
 C48 C 0.69591(19) 0.8614(2) 0.52378(8) 0.0643(12) Uani 1 1 d . . . . .
 H48A H 0.696575 0.904774 0.528155 0.096 Uiso 1 1 calc R U . . .
 H48B H 0.648097 0.848556 0.516707 0.096 Uiso 1 1 calc R U . . .
 H48C H 0.724949 0.853290 0.508491 0.096 Uiso 1 1 calc R U . . .
 C49 C 0.7132(2) 0.73622(19) 0.54866(9) 0.0597(11) Uani 1 1 d . . . . .
 H49A H 0.739507 0.724339 0.532930 0.090 Uiso 1 1 calc R U . . .
 H49B H 0.663445 0.730453 0.541859 0.090 Uiso 1 1 calc R U . . .
 H49C H 0.727623 0.711218 0.566202 0.090 Uiso 1 1 calc R U . . .
 C50 C 1.02310(18) 0.71949(17) 0.63349(8) 0.0441(8) Uani 1 1 d . . . . .
 H50A H 1.008734 0.757692 0.623551 0.066 Uiso 1 1 calc R U . . .
 H50B H 1.073356 0.720127 0.640164 0.066 Uiso 1 1 calc R U . . .
 H50C H 0.998785 0.714272 0.650582 0.066 Uiso 1 1 calc R U . . .
 C51 C 1.03818(18) 0.67646(17) 0.57270(8) 0.0463(8) Uani 1 1 d . . . . .
 H51A H 1.025783 0.645590 0.557445 0.069 Uiso 1 1 calc R U . . .
 H51B H 1.088882 0.679294 0.577438 0.069 Uiso 1 1 calc R U . . .
 H51C H 1.019246 0.715625 0.565391 0.069 Uiso 1 1 calc R U . . .
 C52 C 1.05370(19) 0.58924(17) 0.62357(9) 0.0516(9) Uani 1 1 d . . . . .
 H52A H 1.033040 0.572997 0.640179 0.077 Uiso 1 1 calc R U . . .
 H52B H 1.101323 0.602568 0.630638 0.077 Uiso 1 1 calc R U . . .
 H52C H 1.054339 0.557729 0.608551 0.077 Uiso 1 1 calc R U . . .
 C53 C 0.8602(2) 0.62056(19) 0.53740(8) 0.0506(9) Uani 1 1 d . . . . .
 H53A H 0.837859 0.660387 0.536396 0.076 Uiso 1 1 calc R U . . .
 H53B H 0.830453 0.592025 0.524874 0.076 Uiso 1 1 calc R U . . .
 H53C H 0.905211 0.623683 0.530431 0.076 Uiso 1 1 calc R U . . .
 C54 C 0.91909(19) 0.51799(16) 0.57594(8) 0.0483(9) Uani 1 1 d . . . . .
 H54A H 0.963081 0.523705 0.568340 0.073 Uiso 1 1 calc R U . . .
 H54B H 0.889562 0.489904 0.563073 0.073 Uiso 1 1 calc R U . . .
 H54C H 0.928388 0.501368 0.596008 0.073 Uiso 1 1 calc R U . . .
 C55 C 0.78474(18) 0.57444(17) 0.58602(8) 0.0458(8) Uani 1 1 d . . . . .
 H55A H 0.789691 0.553772 0.605169 0.069 Uiso 1 1 calc R U . . .
 H55B H 0.760092 0.548065 0.570688 0.069 Uiso 1 1 calc R U . . .
 H55C H 0.758322 0.611907 0.587029 0.069 Uiso 1 1 calc R U . . .
 C18 C 0.6974(4) 0.9098(4) 0.68414(18) 0.0367(19) Uani 0.653(8) 1 d D U P A 1
 H18 H 0.703196 0.902090 0.705919 0.044 Uiso 0.653(8) 1 calc R U P A 1
 C19 C 0.6463(3) 0.9630(3) 0.67834(12) 0.0463(15) Uani 0.653(8) 1 d D U P A 1
 H19A H 0.639542 0.972462 0.656949 0.056 Uiso 0.653(8) 1 calc R U P A 1
 H19B H 0.600827 0.950122 0.683390 0.056 Uiso 0.653(8) 1 calc R U P A 1
 C20 C 0.6682(3) 1.0183(3) 0.69492(14) 0.0569(18) Uani 0.653(8) 1 d D U P A 1
 H20A H 0.712318 1.032472 0.689543 0.085 Uiso 0.653(8) 1 calc R U P A 1
 H20B H 0.674174 1.009783 0.716172 0.085 Uiso 0.653(8) 1 calc R U P A 1
 H20C H 0.632674 1.049647 0.690098 0.085 Uiso 0.653(8) 1 calc R U P A 1
 C21 C 0.6643(6) 0.8516(4) 0.6692(3) 0.043(2) Uani 0.653(8) 1 d D U P A 1
 H21A H 0.639260 0.861633 0.649347 0.051 Uiso 0.653(8) 1 calc R U P A 1
 H21B H 0.701307 0.822170 0.666825 0.051 Uiso 0.653(8) 1 calc R U P A 1
 C22 C 0.6141(6) 0.8235(5) 0.6877(3) 0.053(3) Uani 0.653(8) 1 d D U P A 1
 H22A H 0.591547 0.788424 0.677237 0.079 Uiso 0.653(8) 1 calc R U P A 1
 H22B H 0.578790 0.853382 0.690870 0.079 Uiso 0.653(8) 1 calc R U P A 1
 H22C H 0.639587 0.810695 0.706779 0.079 Uiso 0.653(8) 1 calc R U P A 1
 C23 C 0.9613(3) 0.8700(3) 0.69415(14) 0.0389(17) Uani 0.695(6) 1 d D U P B 1
 H23 H 0.944803 0.827226 0.694311 0.047 Uiso 0.695(6) 1 calc R U P B 1
 C24 C 0.9885(3) 0.8849(3) 0.72660(11) 0.0545(16) Uani 0.695(6) 1 d D U P B 1
 H24A H 0.949469 0.882076 0.738141 0.065 Uiso 0.695(6) 1 calc R U P B 1
 H24B H 1.023429 0.854153 0.734467 0.065 Uiso 0.695(6) 1 calc R U P B 1
 C25 C 1.0209(4) 0.9469(4) 0.73105(19) 0.078(3) Uani 0.695(6) 1 d D U P B 1
 H25A H 0.988271 0.977335 0.721580 0.117 Uiso 0.695(6) 1 calc R U P B 1
 H25B H 1.063694 0.948151 0.722192 0.117 Uiso 0.695(6) 1 calc R U P B 1
 H25C H 1.031845 0.955540 0.752257 0.117 Uiso 0.695(6) 1 calc R U P B 1
 C26 C 1.0185(3) 0.8693(3) 0.67523(13) 0.0453(14) Uani 0.695(6) 1 d D U P B 1
 H26A H 1.034660 0.911250 0.672920 0.054 Uiso 0.695(6) 1 calc R U P B 1
 H26B H 0.999471 0.853896 0.655326 0.054 Uiso 0.695(6) 1 calc R U P B 1
 C27 C 1.0808(3) 0.8300(3) 0.68829(13) 0.0510(15) Uani 0.695(6) 1 d D U P B 1
 H27A H 1.113333 0.826827 0.673992 0.076 Uiso 0.695(6) 1 calc R U P B 1
 H27B H 1.064402 0.789590 0.692659 0.076 Uiso 0.695(6) 1 calc R U P B 1
 H27C H 1.104275 0.848618 0.706549 0.076 Uiso 0.695(6) 1 calc R U P B 1
 C18A C 0.7038(7) 0.9180(8) 0.6918(4) 0.043(3) Uani 0.347(8) 1 d D U P A 2
 H18A H 0.718267 0.897713 0.711268 0.051 Uiso 0.347(8) 1 calc R U P A 2
 C19A C 0.6604(6) 0.9740(6) 0.6979(3) 0.056(3) Uani 0.347(8) 1 d D U P A 2
 H19C H 0.636262 0.963911 0.714832 0.067 Uiso 0.347(8) 1 calc R U P A 2
 H19D H 0.693486 1.007016 0.704544 0.067 Uiso 0.347(8) 1 calc R U P A 2
 C20A C 0.6075(7) 0.9989(6) 0.6741(3) 0.075(4) Uani 0.347(8) 1 d D U P A 2
 H20D H 0.626860 1.000568 0.655563 0.112 Uiso 0.347(8) 1 calc R U P A 2
 H20E H 0.594446 1.039743 0.679536 0.112 Uiso 0.347(8) 1 calc R U P A 2
 H20F H 0.566318 0.972850 0.671552 0.112 Uiso 0.347(8) 1 calc R U P A 2
 C21A C 0.6615(10) 0.8710(7) 0.6715(5) 0.037(3) Uani 0.347(8) 1 d D U P A 2
 H21C H 0.642084 0.891143 0.652709 0.044 Uiso 0.347(8) 1 calc R U P A 2
 H21D H 0.693657 0.839040 0.666674 0.044 Uiso 0.347(8) 1 calc R U P A 2
 C22A C 0.6022(11) 0.8411(10) 0.6843(6) 0.053(5) Uani 0.347(8) 1 d D U P A 2
 H22D H 0.583926 0.807220 0.671693 0.080 Uiso 0.347(8) 1 calc R U P A 2
 H22E H 0.565193 0.870729 0.685290 0.080 Uiso 0.347(8) 1 calc R U P A 2
 H22F H 0.619422 0.826177 0.704259 0.080 Uiso 0.347(8) 1 calc R U P A 2
 C23A C 0.9619(6) 0.8872(6) 0.7033(3) 0.029(3) Uani 0.305(6) 1 d D U P B 2
 H23A H 0.947228 0.868114 0.721184 0.035 Uiso 0.305(6) 1 calc R U P B 2
 C24A C 1.0067(5) 0.9437(5) 0.7134(2) 0.031(2) Uani 0.305(6) 1 d D U P B 2
 H24C H 1.029122 0.958318 0.696647 0.037 Uiso 0.305(6) 1 calc R U P B 2
 H24D H 0.976047 0.976356 0.718697 0.037 Uiso 0.305(6) 1 calc R U P B 2
 C25A C 1.0630(8) 0.9308(6) 0.7399(3) 0.048(3) Uani 0.305(6) 1 d D U P B 2
 H25D H 1.091592 0.896677 0.735221 0.071 Uiso 0.305(6) 1 calc R U P B 2
 H25E H 1.040960 0.920711 0.757160 0.071 Uiso 0.305(6) 1 calc R U P B 2
 H25F H 1.092317 0.966634 0.744215 0.071 Uiso 0.305(6) 1 calc R U P B 2
 C26A C 1.0021(6) 0.8404(6) 0.6882(3) 0.045(3) Uani 0.305(6) 1 d D U P B 2
 H26C H 1.028478 0.815136 0.703890 0.054 Uiso 0.305(6) 1 calc R U P B 2
 H26D H 0.967636 0.813611 0.676437 0.054 Uiso 0.305(6) 1 calc R U P B 2
 C27A C 1.0517(9) 0.8606(8) 0.6684(4) 0.072(5) Uani 0.305(6) 1 d D U P B 2
 H27D H 1.025748 0.876605 0.649968 0.108 Uiso 0.305(6) 1 calc R U P B 2
 H27E H 1.080130 0.826259 0.663867 0.108 Uiso 0.305(6) 1 calc R U P B 2
 H27F H 1.081896 0.892318 0.678245 0.108 Uiso 0.305(6) 1 calc R U P B 2
 Si5 Si 0.13562(5) 0.40699(5) 0.75053(2) 0.0442(2) Uani 1 1 d . . . . .
 Si6 Si 0.00808(5) 0.36361(6) 0.71201(2) 0.0520(3) Uani 1 1 d . . . . .
 Mg2 Mg 0.19234(5) 0.23070(5) 0.64881(2) 0.0307(2) Uani 1 1 d . . . . .
 Na4 Na 0.14367(7) 0.35660(6) 0.67985(3) 0.0428(3) Uani 1 1 d . . . . .
 Na5 Na 0.17841(8) 0.13633(7) 0.70519(3) 0.0489(3) Uani 1 1 d . . . . .
 Na6 Na 0.13445(8) 0.26043(7) 0.73080(4) 0.0561(4) Uani 1 1 d . . . . .
 N5 N 0.23328(12) 0.28466(11) 0.61698(5) 0.0291(5) Uani 1 1 d . . . . .
 N6 N 0.20314(13) 0.15340(11) 0.62174(5) 0.0305(5) Uani 1 1 d . . . . .
 N7 N 0.09474(13) 0.36176(12) 0.72375(6) 0.0365(6) Uani 1 1 d . . . . .
 N8 N 0.16613(14) 0.16461(13) 0.75329(6) 0.0421(7) Uani 1 1 d D . . . .
 C56 C 0.25280(15) 0.26684(14) 0.59166(6) 0.0321(6) Uani 1 1 d . . . . .
 C57 C 0.24812(16) 0.20575(13) 0.58285(6) 0.0321(6) Uani 1 1 d . . . . .
 H57 H 0.263316 0.198757 0.564367 0.039 Uiso 1 1 calc R U . . .
 C58 C 0.22553(16) 0.15263(13) 0.59577(6) 0.0318(7) Uani 1 1 d . . . . .
 C59 C 0.28659(16) 0.30772(14) 0.56986(7) 0.0358(7) Uani 1 1 d . . . . .
 C60 C 0.28822(18) 0.37568(14) 0.57583(8) 0.0406(8) Uani 1 1 d . . . . .
 H60A H 0.314243 0.395970 0.561922 0.061 Uiso 1 1 calc R U . . .
 H60B H 0.310857 0.383329 0.596119 0.061 Uiso 1 1 calc R U . . .
 H60C H 0.240608 0.391363 0.573281 0.061 Uiso 1 1 calc R U . . .
 C61 C 0.36300(17) 0.28666(16) 0.57170(8) 0.0450(8) Uani 1 1 d . . . . .
 H61A H 0.385844 0.310013 0.557702 0.068 Uiso 1 1 calc R U . . .
 H61B H 0.364062 0.243594 0.566736 0.068 Uiso 1 1 calc R U . . .
 H61C H 0.387445 0.293055 0.591807 0.068 Uiso 1 1 calc R U . . .
 C62 C 0.2506(2) 0.29939(17) 0.53772(7) 0.0459(8) Uani 1 1 d . . . . .
 H62A H 0.201085 0.308949 0.536410 0.069 Uiso 1 1 calc R U . . .
 H62B H 0.255973 0.257407 0.531589 0.069 Uiso 1 1 calc R U . . .
 H62C H 0.271888 0.326528 0.524710 0.069 Uiso 1 1 calc R U . . .
 C63 C 0.22686(18) 0.09614(14) 0.57507(7) 0.0377(7) Uani 1 1 d . . . . .
 C64 C 0.2056(2) 0.03566(15) 0.58741(7) 0.0449(8) Uani 1 1 d . . . . .
 H64A H 0.158013 0.038676 0.591844 0.067 Uiso 1 1 calc R U . . .
 H64B H 0.237275 0.025888 0.605538 0.067 Uiso 1 1 calc R U . . .
 H64C H 0.207867 0.003741 0.572723 0.067 Uiso 1 1 calc R U . . .
 C65 C 0.29998(19) 0.08717(16) 0.56664(8) 0.0451(8) Uani 1 1 d . . . . .
 H65A H 0.300706 0.050048 0.554993 0.068 Uiso 1 1 calc R U . . .
 H65B H 0.334140 0.083990 0.584656 0.068 Uiso 1 1 calc R U . . .
 H65C H 0.311545 0.121780 0.554921 0.068 Uiso 1 1 calc R U . . .
 C66 C 0.1758(2) 0.10834(16) 0.54645(7) 0.0463(9) Uani 1 1 d . . . . .
 H66A H 0.174901 0.073339 0.533261 0.069 Uiso 1 1 calc R U . . .
 H66B H 0.190859 0.144205 0.536564 0.069 Uiso 1 1 calc R U . . .
 H66C H 0.129116 0.115204 0.551365 0.069 Uiso 1 1 calc R U . . .
 C67 C 0.22091(15) 0.34537(13) 0.62510(6) 0.0290(6) Uani 1 1 d . . . . .
 C68 C 0.15903(15) 0.37453(14) 0.61217(7) 0.0313(6) Uani 1 1 d . . . . .
 C69 C 0.14265(16) 0.42994(14) 0.62328(7) 0.0360(7) Uani 1 1 d . . . . .
 H69 H 0.101372 0.449910 0.614584 0.043 Uiso 1 1 calc R U . . .
 C70 C 0.18519(17) 0.45747(15) 0.64699(7) 0.0386(7) Uani 1 1 d . . . . .
 H70 H 0.173059 0.495642 0.654252 0.046 Uiso 1 1 calc R U . . .
 C71 C 0.24530(16) 0.42811(15) 0.65971(7) 0.0373(7) Uani 1 1 d . . . . .
 H71 H 0.274026 0.446620 0.675882 0.045 Uiso 1 1 calc R U . . .
 C72 C 0.26482(15) 0.37232(14) 0.64949(7) 0.0322(7) Uani 1 1 d . . . . .
 C73 C 0.11172(16) 0.34501(14) 0.58652(7) 0.0344(7) Uani 1 1 d . . . . .
 H73 H 0.141489 0.316142 0.577206 0.041 Uiso 1 1 calc R U . . .
 C74 C 0.05440(17) 0.30662(16) 0.59735(8) 0.0451(8) Uani 1 1 d . . . . .
 H74A H 0.032450 0.281045 0.580764 0.054 Uiso 1 1 calc R U . . .
 H74B H 0.076380 0.279293 0.613198 0.054 Uiso 1 1 calc R U . . .
 C75 C -0.00207(19) 0.3426(2) 0.60904(9) 0.0569(10) Uani 1 1 d . . . . .
 H75A H -0.029588 0.364573 0.592717 0.085 Uiso 1 1 calc R U . . .
 H75B H 0.019268 0.371397 0.623979 0.085 Uiso 1 1 calc R U . . .
 H75C H -0.032332 0.314921 0.617963 0.085 Uiso 1 1 calc R U . . .
 C76 C 0.08280(17) 0.39012(16) 0.56226(7) 0.0411(8) Uani 1 1 d . . . . .
 H76A H 0.048097 0.416361 0.569735 0.049 Uiso 1 1 calc R U . . .
 H76B H 0.121096 0.416233 0.557700 0.049 Uiso 1 1 calc R U . . .
 C77 C 0.04891(19) 0.35915(19) 0.53398(8) 0.0511(9) Uani 1 1 d . . . . .
 H77A H 0.033814 0.389759 0.518878 0.077 Uiso 1 1 calc R U . . .
 H77B H 0.008601 0.335794 0.538008 0.077 Uiso 1 1 calc R U . . .
 H77C H 0.082517 0.331961 0.526849 0.077 Uiso 1 1 calc R U . . .
 C78 C 0.33041(16) 0.34067(15) 0.66429(7) 0.0376(7) Uani 1 1 d . . . . .
 H78 H 0.325220 0.297212 0.658328 0.045 Uiso 1 1 calc R U . . .
 C79 C 0.39685(18) 0.36346(18) 0.65301(8) 0.0479(9) Uani 1 1 d . . . . .
 H79A H 0.436334 0.338004 0.661959 0.058 Uiso 1 1 calc R U . . .
 H79B H 0.391007 0.357191 0.631351 0.058 Uiso 1 1 calc R U . . .
 C80 C 0.4160(2) 0.42910(19) 0.65934(11) 0.0633(11) Uani 1 1 d . . . . .
 H80A H 0.378286 0.455153 0.649900 0.095 Uiso 1 1 calc R U . . .
 H80B H 0.458781 0.438612 0.651455 0.095 Uiso 1 1 calc R U . . .
 H80C H 0.423162 0.435978 0.680745 0.095 Uiso 1 1 calc R U . . .
 C81 C 0.33764(18) 0.34152(17) 0.69804(8) 0.0466(8) Uani 1 1 d . . . . .
 H81A H 0.292971 0.328701 0.703925 0.056 Uiso 1 1 calc R U . . .
 H81B H 0.346703 0.383570 0.704995 0.056 Uiso 1 1 calc R U . . .
 C82 C 0.3955(2) 0.30081(19) 0.71357(9) 0.0575(10) Uani 1 1 d . . . . .
 H82A H 0.389867 0.259887 0.705337 0.086 Uiso 1 1 calc R U . . .
 H82B H 0.392948 0.299486 0.734787 0.086 Uiso 1 1 calc R U . . .
 H82C H 0.440735 0.317000 0.710517 0.086 Uiso 1 1 calc R U . . .
 C83 C 0.19194(16) 0.10324(13) 0.63973(6) 0.0319(6) Uani 1 1 d . . . . .
 C84 C 0.12366(17) 0.08751(15) 0.64420(7) 0.0408(8) Uani 1 1 d D . . . .
 C85 C 0.11545(18) 0.04366(15) 0.66533(8) 0.0431(8) Uani 1 1 d . . . . .
 H85 H 0.069944 0.031965 0.668125 0.052 Uiso 1 1 calc R U . . .
 C86 C 0.17242(19) 0.01675(16) 0.68236(7) 0.0435(8) Uani 1 1 d . . . . .
 H86 H 0.165754 -0.012788 0.696747 0.052 Uiso 1 1 calc R U . . .
 C87 C 0.23891(17) 0.03315(15) 0.67829(7) 0.0393(7) Uani 1 1 d . . . . .
 H87 H 0.277575 0.015114 0.690301 0.047 Uiso 1 1 calc R U . . .
 C88 C 0.25052(16) 0.07536(14) 0.65705(6) 0.0320(6) Uani 1 1 d . . . . .
 C94 C 0.32401(16) 0.09145(14) 0.65177(7) 0.0340(7) Uani 1 1 d . . . . .
 H94 H 0.321593 0.097506 0.629975 0.041 Uiso 1 1 calc R U . . .
 C95 C 0.34993(16) 0.15138(15) 0.66652(7) 0.0384(7) Uani 1 1 d . . . . .
 H95A H 0.310046 0.179185 0.666429 0.046 Uiso 1 1 calc R U . . .
 H95B H 0.369985 0.143579 0.687383 0.046 Uiso 1 1 calc R U . . .
 C96 C 0.40475(18) 0.18172(17) 0.65081(8) 0.0476(8) Uani 1 1 d . . . . .
 H96A H 0.384239 0.191943 0.630510 0.071 Uiso 1 1 calc R U . . .
 H96B H 0.443857 0.153984 0.650414 0.071 Uiso 1 1 calc R U . . .
 H96C H 0.421288 0.218688 0.661421 0.071 Uiso 1 1 calc R U . . .
 C97 C 0.37764(17) 0.04127(15) 0.66054(7) 0.0397(7) Uani 1 1 d . . . . .
 H97A H 0.424083 0.056498 0.657849 0.048 Uiso 1 1 calc R U . . .
 H97B H 0.379006 0.032209 0.681818 0.048 Uiso 1 1 calc R U . . .
 C98 C 0.3637(2) -0.01654(16) 0.64329(8) 0.0481(9) Uani 1 1 d . . . . .
 H98A H 0.363316 -0.008382 0.622214 0.072 Uiso 1 1 calc R U . . .
 H98B H 0.318474 -0.032848 0.646308 0.072 Uiso 1 1 calc R U . . .
 H98C H 0.400168 -0.046033 0.650125 0.072 Uiso 1 1 calc R U . . .
 C99 C 0.2312(2) 0.4118(3) 0.74865(12) 0.0920(19) Uani 1 1 d . . . . .
 H99A H 0.251836 0.371359 0.751138 0.138 Uiso 1 1 calc R U . . .
 H99B H 0.253623 0.438379 0.764428 0.138 Uiso 1 1 calc R U . . .
 H99C H 0.238146 0.428240 0.729411 0.138 Uiso 1 1 calc R U . . .
 C100 C 0.1054(3) 0.4877(2) 0.74830(10) 0.0833(16) Uani 1 1 d . . . . .
 H10G H 0.115283 0.505769 0.729817 0.125 Uiso 1 1 calc R U . . .
 H10H H 0.129931 0.510424 0.765123 0.125 Uiso 1 1 calc R U . . .
 H10I H 0.055310 0.489124 0.748813 0.125 Uiso 1 1 calc R U . . .
 C101 C 0.1277(3) 0.3815(2) 0.78889(9) 0.0709(13) Uani 1 1 d . . . . .
 H10A H 0.079932 0.387692 0.792565 0.106 Uiso 1 1 calc R U . . .
 H10B H 0.159640 0.404895 0.803204 0.106 Uiso 1 1 calc R U . . .
 H10C H 0.139467 0.338428 0.790977 0.106 Uiso 1 1 calc R U . . .
 C102 C -0.0469(2) 0.3728(3) 0.74168(12) 0.103(2) Uani 1 1 d . . . . .
 H10M H -0.033882 0.342321 0.757054 0.155 Uiso 1 1 calc R U . . .
 H10N H -0.095871 0.367781 0.733255 0.155 Uiso 1 1 calc R U . . .
 H10O H -0.039729 0.413310 0.750347 0.155 Uiso 1 1 calc R U . . .
 C103 C -0.0169(3) 0.4267(2) 0.68473(11) 0.0900(18) Uani 1 1 d . . . . .
 H10J H -0.001309 0.465434 0.693823 0.135 Uiso 1 1 calc R U . . .
 H10K H -0.067512 0.427364 0.679095 0.135 Uiso 1 1 calc R U . . .
 H10L H 0.005115 0.420111 0.667099 0.135 Uiso 1 1 calc R U . . .
 C104 C -0.0210(2) 0.2911(2) 0.69248(11) 0.0704(13) Uani 1 1 d . . . . .
 H10D H 0.009389 0.281821 0.677841 0.106 Uiso 1 1 calc R U . . .
 H10E H -0.068946 0.295497 0.682497 0.106 Uiso 1 1 calc R U . . .
 H10F H -0.018594 0.258132 0.706927 0.106 Uiso 1 1 calc R U . . .
 Si7 Si 0.2467(3) 0.1634(3) 0.77254(16) 0.0385(11) Uani 0.579(3) 1 d D U P C 1
 Si8 Si 0.0904(3) 0.1406(3) 0.76391(17) 0.0493(12) Uani 0.68(2) 1 d D U P C 1
 C89 C 0.0587(5) 0.1239(5) 0.6299(2) 0.047(2) Uani 0.554(8) 1 d D U P D 1
 H89 H 0.074892 0.166131 0.626926 0.056 Uiso 0.554(8) 1 calc R U P D 1
 C90 C -0.0030(6) 0.1290(5) 0.6483(2) 0.058(2) Uani 0.554(8) 1 d D U P D 1
 H90A H -0.022707 0.088105 0.650096 0.069 Uiso 0.554(8) 1 calc R U P D 1
 H90B H 0.015723 0.143047 0.668448 0.069 Uiso 0.554(8) 1 calc R U P D 1
 C91 C -0.0590(9) 0.1695(9) 0.6358(4) 0.082(5) Uani 0.554(8) 1 d D U P D 1
 H91A H -0.083067 0.152599 0.617276 0.123 Uiso 0.554(8) 1 calc R U P D 1
 H91B H -0.039600 0.209137 0.632011 0.123 Uiso 0.554(8) 1 calc R U P D 1
 H91C H -0.092002 0.174138 0.649885 0.123 Uiso 0.554(8) 1 calc R U P D 1
 C92 C 0.0341(4) 0.0977(3) 0.59880(16) 0.0534(19) Uani 0.554(8) 1 d D U P D 1
 H92A H -0.002413 0.124493 0.588386 0.064 Uiso 0.554(8) 1 calc R U P D 1
 H92B H 0.073654 0.098145 0.587510 0.064 Uiso 0.554(8) 1 calc R U P D 1
 C93 C 0.0058(6) 0.0342(4) 0.5987(2) 0.066(3) Uani 0.554(8) 1 d D U P D 1
 H93A H -0.008390 0.020837 0.578243 0.099 Uiso 0.554(8) 1 calc R U P D 1
 H93B H -0.034482 0.033423 0.609217 0.099 Uiso 0.554(8) 1 calc R U P D 1
 H93C H 0.041804 0.007025 0.608557 0.099 Uiso 0.554(8) 1 calc R U P D 1
 C105 C 0.2630(5) 0.2326(5) 0.7959(2) 0.080(3) Uani 0.579(3) 1 d D U P C 1
 H10V H 0.262890 0.268226 0.783200 0.120 Uiso 0.579(3) 1 calc R U P C 1
 H10W H 0.308279 0.229120 0.808525 0.120 Uiso 0.579(3) 1 calc R U P C 1
 H10X H 0.226477 0.236709 0.808368 0.120 Uiso 0.579(3) 1 calc R U P C 1
 C106 C 0.3108(7) 0.1651(5) 0.7454(3) 0.047(2) Uani 0.579(3) 1 d D U P C 1
 H10Z H 0.308631 0.126722 0.734566 0.070 Uiso 0.579(3) 1 calc R U P C 1
 H1AH H 0.357811 0.170981 0.756117 0.070 Uiso 0.579(3) 1 calc R U P C 1
 H1AI H 0.299137 0.198419 0.731395 0.070 Uiso 0.579(3) 1 calc R U P C 1
 C107 C 0.2714(5) 0.0980(4) 0.79776(19) 0.068(2) Uani 0.579(3) 1 d D U P C 1
 H10Y H 0.244981 0.099627 0.814349 0.102 Uiso 0.579(3) 1 calc R U P C 1
 H1AF H 0.321249 0.099956 0.805321 0.102 Uiso 0.579(3) 1 calc R U P C 1
 H1AG H 0.261076 0.060151 0.786859 0.102 Uiso 0.579(3) 1 calc R U P C 1
 C108 C 0.0472(5) 0.2028(4) 0.7824(3) 0.077(3) Uani 0.68(2) 1 d D U P C 1
 H10P H 0.076777 0.214350 0.800818 0.115 Uiso 0.68(2) 1 calc R U P C 1
 H10Q H 0.002204 0.188619 0.786801 0.115 Uiso 0.68(2) 1 calc R U P C 1
 H10R H 0.040122 0.237885 0.769190 0.115 Uiso 0.68(2) 1 calc R U P C 1
 C109 C 0.0249(5) 0.1175(6) 0.7313(3) 0.064(3) Uani 0.68(2) 1 d D U P C 1
 H10S H 0.014864 0.151885 0.717877 0.096 Uiso 0.68(2) 1 calc R U P C 1
 H10T H -0.018017 0.104431 0.738258 0.096 Uiso 0.68(2) 1 calc R U P C 1
 H10U H 0.043599 0.084020 0.720906 0.096 Uiso 0.68(2) 1 calc R U P C 1
 C110 C 0.0965(8) 0.0730(6) 0.7888(4) 0.076(3) Uani 0.68(2) 1 d D U P C 1
 H11A H 0.126709 0.042603 0.781793 0.115 Uiso 0.68(2) 1 calc R U P C 1
 H11B H 0.050019 0.055894 0.788757 0.115 Uiso 0.68(2) 1 calc R U P C 1
 H11C H 0.115848 0.085226 0.808992 0.115 Uiso 0.68(2) 1 calc R U P C 1
 Si7A Si 0.2486(7) 0.1775(7) 0.7718(4) 0.052(3) Uani 0.261(3) 1 d D U P C 2
 Si8A Si 0.1020(7) 0.1394(6) 0.7708(3) 0.044(2) Uani 0.32(2) 1 d D U P C 2
 C166 C 0.0607(6) 0.1079(5) 0.6221(3) 0.040(3) Uani 0.446(8) 1 d D U P D 2
 H166 H 0.076266 0.135194 0.606999 0.048 Uiso 0.446(8) 1 calc R U P D 2
 C167 C 0.0153(6) 0.1439(6) 0.6412(3) 0.065(3) Uani 0.446(8) 1 d D U P D 2
 H16A H 0.004423 0.116821 0.657156 0.078 Uiso 0.446(8) 1 calc R U P D 2
 H16B H 0.043737 0.177529 0.650837 0.078 Uiso 0.446(8) 1 calc R U P D 2
 C168 C -0.0516(9) 0.1699(11) 0.6261(4) 0.065(4) Uani 0.446(8) 1 d D U P D 2
 H16C H -0.043107 0.192717 0.608624 0.097 Uiso 0.446(8) 1 calc R U P D 2
 H16D H -0.071007 0.196995 0.639716 0.097 Uiso 0.446(8) 1 calc R U P D 2
 H16E H -0.084558 0.137143 0.620024 0.097 Uiso 0.446(8) 1 calc R U P D 2
 C169 C 0.0200(6) 0.0536(5) 0.6066(2) 0.054(3) Uani 0.446(8) 1 d D U P D 2
 H16F H 0.052624 0.019484 0.605749 0.065 Uiso 0.446(8) 1 calc R U P D 2
 H16G H -0.015365 0.040431 0.618675 0.065 Uiso 0.446(8) 1 calc R U P D 2
 C170 C -0.0160(5) 0.0669(5) 0.5755(2) 0.067(3) Uani 0.446(8) 1 d D U P D 2
 H17S H 0.019005 0.073227 0.562479 0.100 Uiso 0.446(8) 1 calc R U P D 2
 H17T H -0.044446 0.103359 0.575687 0.100 Uiso 0.446(8) 1 calc R U P D 2
 H17U H -0.045674 0.032630 0.568228 0.100 Uiso 0.446(8) 1 calc R U P D 2
 C171 C 0.2783(12) 0.1389(10) 0.8078(4) 0.084(5) Uani 0.261(3) 1 d D U P C 2
 H17M H 0.251760 0.154180 0.822772 0.126 Uiso 0.261(3) 1 calc R U P C 2
 H17N H 0.327876 0.147043 0.814016 0.126 Uiso 0.261(3) 1 calc R U P C 2
 H17O H 0.271018 0.095236 0.805405 0.126 Uiso 0.261(3) 1 calc R U P C 2
 C172 C 0.2753(11) 0.2585(7) 0.7801(5) 0.078(4) Uani 0.261(3) 1 d D U P C 2
 H17P H 0.273338 0.281005 0.761585 0.117 Uiso 0.261(3) 1 calc R U P C 2
 H17Q H 0.322847 0.259517 0.790891 0.117 Uiso 0.261(3) 1 calc R U P C 2
 H17R H 0.243656 0.277028 0.792294 0.117 Uiso 0.261(3) 1 calc R U P C 2
 C173 C 0.315(2) 0.1527(13) 0.7484(8) 0.068(5) Uani 0.261(3) 1 d D U P C 2
 H17A H 0.308134 0.109841 0.743396 0.102 Uiso 0.261(3) 1 calc R U P C 2
 H17B H 0.361800 0.158628 0.759418 0.102 Uiso 0.261(3) 1 calc R U P C 2
 H17C H 0.309823 0.176760 0.730208 0.102 Uiso 0.261(3) 1 calc R U P C 2
 C174 C 0.0754(11) 0.1921(8) 0.7992(5) 0.068(5) Uani 0.32(2) 1 d D U P C 2
 H17J H 0.114526 0.198187 0.815111 0.102 Uiso 0.32(2) 1 calc R U P C 2
 H17K H 0.036170 0.174564 0.807446 0.102 Uiso 0.32(2) 1 calc R U P C 2
 H17L H 0.061436 0.231014 0.789939 0.102 Uiso 0.32(2) 1 calc R U P C 2
 C175 C 0.0236(11) 0.1300(15) 0.7419(5) 0.077(6) Uani 0.32(2) 1 d D U P C 2
 H17D H 0.009213 0.169532 0.733394 0.116 Uiso 0.32(2) 1 calc R U P C 2
 H17E H -0.014394 0.112266 0.750815 0.116 Uiso 0.32(2) 1 calc R U P C 2
 H17F H 0.035010 0.103220 0.726200 0.116 Uiso 0.32(2) 1 calc R U P C 2
 C176 C 0.1188(15) 0.0652(12) 0.7902(9) 0.067(6) Uani 0.32(2) 1 d D U P C 2
 H17G H 0.114871 0.032495 0.775569 0.100 Uiso 0.32(2) 1 calc R U P C 2
 H17H H 0.084687 0.058911 0.803616 0.100 Uiso 0.32(2) 1 calc R U P C 2
 H17I H 0.165718 0.065166 0.801578 0.100 Uiso 0.32(2) 1 calc R U P C 2
 Si7B Si 0.2484(7) 0.1649(12) 0.7723(4) 0.066(5) Uani 0.160(3) 1 d D U P C 3
 C177 C 0.2547(15) 0.1970(15) 0.8104(5) 0.063(4) Uani 0.160(3) 1 d D U P C 3
 H203 H 0.228771 0.171303 0.822394 0.095 Uiso 0.160(3) 1 calc R U P C 3
 H204 H 0.234947 0.237904 0.809357 0.095 Uiso 0.160(3) 1 calc R U P C 3
 H205 H 0.303528 0.198764 0.819557 0.095 Uiso 0.160(3) 1 calc R U P C 3
 C178 C 0.2796(17) 0.0855(12) 0.7798(8) 0.075(5) Uani 0.160(3) 1 d D U P C 3
 H200 H 0.290993 0.067479 0.761581 0.112 Uiso 0.160(3) 1 calc R U P C 3
 H201 H 0.242983 0.061663 0.786913 0.112 Uiso 0.160(3) 1 calc R U P C 3
 H202 H 0.321081 0.085753 0.794912 0.112 Uiso 0.160(3) 1 calc R U P C 3
 C179 C 0.3111(13) 0.2092(15) 0.7533(6) 0.069(5) Uani 0.160(3) 1 d D U P C 3
 H206 H 0.356167 0.211455 0.766117 0.103 Uiso 0.160(3) 1 calc R U P C 3
 H207 H 0.293055 0.250153 0.749054 0.103 Uiso 0.160(3) 1 calc R U P C 3
 H208 H 0.316930 0.189130 0.734695 0.103 Uiso 0.160(3) 1 calc R U P C 3
 Si9 Si 0.39067(4) 0.63755(4) 0.39235(2) 0.0360(2) Uani 1 1 d . . . . .
 Si10 Si 0.24243(4) 0.67243(4) 0.38961(2) 0.03330(19) Uani 1 1 d . . . . .
 Mg3 Mg 0.31172(5) 0.73078(4) 0.51672(2) 0.0287(2) Uani 1 1 d . . . . .
 Na7 Na 0.32845(7) 0.64336(7) 0.45830(3) 0.0459(3) Uani 1 1 d . . . . .
 Na8 Na 0.32990(7) 0.85342(6) 0.47904(3) 0.0428(3) Uani 1 1 d . . . . .
 Na9 Na 0.35252(8) 0.76557(7) 0.42631(5) 0.0716(5) Uani 1 1 d . . . . .
 N9 N 0.31543(12) 0.65439(11) 0.54487(5) 0.0287(5) Uani 1 1 d . . . . .
 N10 N 0.28607(12) 0.78525(10) 0.55202(5) 0.0257(5) Uani 1 1 d . . . . .
 N11 N 0.32506(13) 0.66823(12) 0.40795(5) 0.0321(5) Uani 1 1 d . . . . .
 C111 C 0.30618(15) 0.65363(13) 0.57300(6) 0.0297(6) Uani 1 1 d . . . . .
 C112 C 0.28994(16) 0.70636(14) 0.58779(6) 0.0318(6) Uani 1 1 d . . . . .
 H112 H 0.283935 0.699330 0.607728 0.038 Uiso 1 1 calc R U . . .
 C113 C 0.28075(14) 0.76724(13) 0.57924(6) 0.0277(6) Uani 1 1 d . . . . .
 C114 C 0.31270(19) 0.59661(14) 0.59356(7) 0.0377(7) Uani 1 1 d . . . . .
 C115 C 0.3238(2) 0.53583(15) 0.57889(7) 0.0471(9) Uani 1 1 d . . . . .
 H11J H 0.365782 0.537929 0.569478 0.071 Uiso 1 1 calc R U . . .
 H11K H 0.283613 0.526817 0.563909 0.071 Uiso 1 1 calc R U . . .
 H11L H 0.329278 0.503860 0.593898 0.071 Uiso 1 1 calc R U . . .
 C116 C 0.3764(2) 0.60675(16) 0.61796(7) 0.0492(9) Uani 1 1 d . . . . .
 H11M H 0.382583 0.571380 0.630999 0.074 Uiso 1 1 calc R U . . .
 H11N H 0.368562 0.642701 0.629548 0.074 Uiso 1 1 calc R U . . .
 H11O H 0.418160 0.612582 0.608733 0.074 Uiso 1 1 calc R U . . .
 C117 C 0.2470(2) 0.58892(16) 0.60797(8) 0.0511(9) Uani 1 1 d . . . . .
 H11P H 0.206274 0.586599 0.592558 0.077 Uiso 1 1 calc R U . . .
 H11Q H 0.242251 0.623580 0.620859 0.077 Uiso 1 1 calc R U . . .
 H11R H 0.250653 0.551669 0.619709 0.077 Uiso 1 1 calc R U . . .
 C118 C 0.25832(16) 0.80803(14) 0.60412(6) 0.0321(6) Uani 1 1 d . . . . .
 C119 C 0.25242(16) 0.87569(13) 0.59797(7) 0.0335(7) Uani 1 1 d . . . . .
 H11G H 0.221502 0.882597 0.579290 0.050 Uiso 1 1 calc R U . . .
 H11H H 0.298531 0.892188 0.596591 0.050 Uiso 1 1 calc R U . . .
 H11I H 0.233417 0.895791 0.614086 0.050 Uiso 1 1 calc R U . . .
 C120 C 0.31043(19) 0.80119(16) 0.63320(7) 0.0420(8) Uani 1 1 d . . . . .
 H12F H 0.357169 0.812174 0.629567 0.063 Uiso 1 1 calc R U . . .
 H12G H 0.310444 0.759177 0.640013 0.063 Uiso 1 1 calc R U . . .
 H12H H 0.296548 0.827912 0.648368 0.063 Uiso 1 1 calc R U . . .
 C121 C 0.18589(18) 0.78613(15) 0.60963(8) 0.0420(8) Uani 1 1 d . . . . .
 H12C H 0.170839 0.810135 0.625516 0.063 Uiso 1 1 calc R U . . .
 H12D H 0.188527 0.743393 0.615364 0.063 Uiso 1 1 calc R U . . .
 H12E H 0.152424 0.790974 0.591497 0.063 Uiso 1 1 calc R U . . .
 C122 C 0.32499(15) 0.60421(13) 0.52631(6) 0.0282(6) Uani 1 1 d . . . . .
 C123 C 0.26513(16) 0.57640(14) 0.51010(6) 0.0309(6) Uani 1 1 d . . . . .
 C124 C 0.27385(16) 0.53603(14) 0.48751(7) 0.0355(7) Uani 1 1 d . . . . .
 H124 H 0.234204 0.517406 0.476465 0.043 Uiso 1 1 calc R U . . .
 C125 C 0.33962(17) 0.52255(15) 0.48088(7) 0.0387(7) Uani 1 1 d . . . . .
 H125 H 0.344769 0.496066 0.465002 0.046 Uiso 1 1 calc R U . . .
 C126 C 0.39780(17) 0.54833(14) 0.49776(7) 0.0362(7) Uani 1 1 d . . . . .
 H126 H 0.442676 0.537926 0.493619 0.043 Uiso 1 1 calc R U . . .
 C127 C 0.39211(16) 0.58891(13) 0.52055(6) 0.0303(6) Uani 1 1 d . . . . .
 C128 C 0.19316(15) 0.58821(14) 0.51822(6) 0.0314(6) Uani 1 1 d . . . . .
 H128 H 0.200415 0.598957 0.539699 0.038 Uiso 1 1 calc R U . . .
 C129 C 0.15640(16) 0.64271(14) 0.50173(7) 0.0335(7) Uani 1 1 d . . . . .
 H12A H 0.112843 0.650668 0.509776 0.040 Uiso 1 1 calc R U . . .
 H12B H 0.186505 0.678719 0.505892 0.040 Uiso 1 1 calc R U . . .
 C130 C 0.13890(17) 0.63522(16) 0.46847(7) 0.0418(8) Uani 1 1 d . . . . .
 H13E H 0.121871 0.673714 0.459549 0.063 Uiso 1 1 calc R U . . .
 H13F H 0.102881 0.604226 0.463945 0.063 Uiso 1 1 calc R U . . .
 H13G H 0.180643 0.622868 0.460443 0.063 Uiso 1 1 calc R U . . .
 C131 C 0.14741(17) 0.53094(14) 0.51505(7) 0.0370(7) Uani 1 1 d . . . . .
 H13C H 0.134023 0.521695 0.493771 0.044 Uiso 1 1 calc R U . . .
 H13D H 0.175003 0.496432 0.524265 0.044 Uiso 1 1 calc R U . . .
 C132 C 0.08195(17) 0.53721(16) 0.52920(8) 0.0430(8) Uani 1 1 d . . . . .
 H13H H 0.053472 0.570336 0.519689 0.064 Uiso 1 1 calc R U . . .
 H13I H 0.094760 0.545928 0.550328 0.064 Uiso 1 1 calc R U . . .
 H13J H 0.055437 0.499411 0.526713 0.064 Uiso 1 1 calc R U . . .
 C133 C 0.45707(16) 0.61173(15) 0.54039(7) 0.0358(7) Uani 1 1 d . . . . .
 H133 H 0.440934 0.629168 0.558342 0.043 Uiso 1 1 calc R U . . .
 C134 C 0.49618(17) 0.66239(15) 0.52710(7) 0.0407(8) Uani 1 1 d . . . . .
 H13A H 0.461676 0.692665 0.518290 0.049 Uiso 1 1 calc R U . . .
 H13B H 0.526798 0.682598 0.543464 0.049 Uiso 1 1 calc R U . . .
 C135 C 0.5400(2) 0.6447(2) 0.50387(9) 0.0555(10) Uani 1 1 d . . . . .
 H13P H 0.511013 0.623529 0.487678 0.083 Uiso 1 1 calc R U . . .
 H13Q H 0.577712 0.618039 0.512697 0.083 Uiso 1 1 calc R U . . .
 H13R H 0.559700 0.681137 0.496176 0.083 Uiso 1 1 calc R U . . .
 C136 C 0.50506(18) 0.55787(16) 0.55130(8) 0.0439(8) Uani 1 1 d . . . . .
 H13K H 0.476804 0.525738 0.558748 0.053 Uiso 1 1 calc R U . . .
 H13L H 0.524919 0.541103 0.534339 0.053 Uiso 1 1 calc R U . . .
 C137 C 0.56435(19) 0.57482(18) 0.57569(8) 0.0527(10) Uani 1 1 d . . . . .
 H13M H 0.593040 0.606222 0.568434 0.079 Uiso 1 1 calc R U . . .
 H13N H 0.592931 0.539037 0.581425 0.079 Uiso 1 1 calc R U . . .
 H13O H 0.545179 0.590095 0.592876 0.079 Uiso 1 1 calc R U . . .
 C138 C 0.28759(14) 0.84598(13) 0.54154(6) 0.0260(6) Uani 1 1 d . . . . .
 C139 C 0.22935(14) 0.86934(13) 0.52192(6) 0.0284(6) Uani 1 1 d . . . . .
 C140 C 0.23743(15) 0.92404(13) 0.50797(6) 0.0309(6) Uani 1 1 d . . . . .
 H140 H 0.198986 0.940330 0.495124 0.037 Uiso 1 1 calc R U . . .
 C141 C 0.29933(16) 0.95567(14) 0.51209(6) 0.0322(6) Uani 1 1 d . . . . .
 H141 H 0.303687 0.992470 0.501813 0.039 Uiso 1 1 calc R U . . .
 C142 C 0.35553(15) 0.93265(14) 0.53164(7) 0.0314(6) Uani 1 1 d . . . . .
 H142 H 0.398025 0.954506 0.534719 0.038 Uiso 1 1 calc R U . . .
 C143 C 0.35058(14) 0.87869(13) 0.54661(6) 0.0274(6) Uani 1 1 d . . . . .
 C144 C 0.15977(15) 0.83616(15) 0.51675(7) 0.0348(7) Uani 1 1 d . . . . .
 H144 H 0.168048 0.795218 0.525892 0.042 Uiso 1 1 calc R U . . .
 C145 C 0.10334(16) 0.86665(16) 0.53202(7) 0.0396(7) Uani 1 1 d . . . . .
 H14A H 0.063370 0.838626 0.530865 0.048 Uiso 1 1 calc R U . . .
 H14B H 0.122206 0.871851 0.553210 0.048 Uiso 1 1 calc R U . . .
 C146 C 0.07628(18) 0.92777(17) 0.51988(8) 0.0471(8) Uani 1 1 d . . . . .
 H14E H 0.059373 0.924120 0.498666 0.071 Uiso 1 1 calc R U . . .
 H14F H 0.113915 0.957590 0.523049 0.071 Uiso 1 1 calc R U . . .
 H14G H 0.038166 0.940899 0.530139 0.071 Uiso 1 1 calc R U . . .
 C147 C 0.13517(16) 0.82604(16) 0.48369(7) 0.0392(7) Uani 1 1 d . . . . .
 H14C H 0.130468 0.865848 0.473687 0.047 Uiso 1 1 calc R U . . .
 H14D H 0.171300 0.802971 0.475391 0.047 Uiso 1 1 calc R U . . .
 C148 C 0.06635(18) 0.79236(17) 0.47665(9) 0.0511(9) Uani 1 1 d . . . . .
 H14H H 0.058187 0.781548 0.455637 0.077 Uiso 1 1 calc R U . . .
 H14I H 0.028532 0.818353 0.481142 0.077 Uiso 1 1 calc R U . . .
 H14J H 0.068072 0.755523 0.488649 0.077 Uiso 1 1 calc R U . . .
 C149 C 0.41125(14) 0.85645(14) 0.56949(6) 0.0292(6) Uani 1 1 d . . . . .
 H149 H 0.389971 0.834475 0.585001 0.035 Uiso 1 1 calc R U . . .
 C150 C 0.45818(15) 0.81059(14) 0.55683(7) 0.0348(7) Uani 1 1 d . . . . .
 H15A H 0.492515 0.795054 0.573295 0.042 Uiso 1 1 calc R U . . .
 H15B H 0.429137 0.775980 0.548698 0.042 Uiso 1 1 calc R U . . .
 C151 C 0.49705(17) 0.83395(18) 0.53300(8) 0.0469(9) Uani 1 1 d . . . . .
 H15H H 0.463766 0.846780 0.515877 0.070 Uiso 1 1 calc R U . . .
 H15I H 0.526681 0.801804 0.527041 0.070 Uiso 1 1 calc R U . . .
 H15J H 0.525935 0.868452 0.540619 0.070 Uiso 1 1 calc R U . . .
 C152 C 0.45304(16) 0.90907(15) 0.58531(7) 0.0369(7) Uani 1 1 d . . . . .
 H15C H 0.481909 0.927476 0.571622 0.044 Uiso 1 1 calc R U . . .
 H15D H 0.420323 0.940361 0.590284 0.044 Uiso 1 1 calc R U . . .
 C153 C 0.49986(17) 0.88996(18) 0.61342(7) 0.0458(8) Uani 1 1 d . . . . .
 H15K H 0.533708 0.860201 0.608578 0.069 Uiso 1 1 calc R U . . .
 H15L H 0.471646 0.871936 0.627162 0.069 Uiso 1 1 calc R U . . .
 H15M H 0.524437 0.925401 0.622649 0.069 Uiso 1 1 calc R U . . .
 C154 C 0.46363(19) 0.61460(19) 0.42195(8) 0.0532(9) Uani 1 1 d . . . . .
 H15T H 0.479855 0.649948 0.433965 0.080 Uiso 1 1 calc R U . . .
 H15U H 0.502000 0.598227 0.412767 0.080 Uiso 1 1 calc R U . . .
 H15V H 0.447126 0.583657 0.434556 0.080 Uiso 1 1 calc R U . . .
 C155 C 0.36663(19) 0.56770(17) 0.36959(8) 0.0475(9) Uani 1 1 d . . . . .
 H15N H 0.348311 0.537048 0.381827 0.071 Uiso 1 1 calc R U . . .
 H15O H 0.407919 0.551820 0.362344 0.071 Uiso 1 1 calc R U . . .
 H15P H 0.331126 0.577872 0.352755 0.071 Uiso 1 1 calc R U . . .
 C156 C 0.4292(2) 0.69306(19) 0.36800(9) 0.0563(10) Uani 1 1 d . . . . .
 H15Z H 0.392319 0.708981 0.352998 0.084 Uiso 1 1 calc R U . . .
 H1AB H 0.464180 0.672589 0.358269 0.084 Uiso 1 1 calc R U . . .
 H1AC H 0.450938 0.726452 0.380104 0.084 Uiso 1 1 calc R U . . .
 C157 C 0.19317(19) 0.59945(17) 0.39029(8) 0.0488(9) Uani 1 1 d . . . . .
 H15W H 0.217445 0.567415 0.381144 0.073 Uiso 1 1 calc R U . . .
 H15X H 0.146271 0.604418 0.379272 0.073 Uiso 1 1 calc R U . . .
 H15Y H 0.190101 0.588491 0.410809 0.073 Uiso 1 1 calc R U . . .
 C158 C 0.19459(17) 0.73237(16) 0.40721(8) 0.0448(8) Uani 1 1 d . . . . .
 H15E H 0.207101 0.730175 0.428753 0.067 Uiso 1 1 calc R U . . .
 H15F H 0.144438 0.726120 0.401803 0.067 Uiso 1 1 calc R U . . .
 H15G H 0.207155 0.772229 0.400288 0.067 Uiso 1 1 calc R U . . .
 C159 C 0.23473(19) 0.69403(19) 0.34936(7) 0.0514(9) Uani 1 1 d . . . . .
 H15Q H 0.258639 0.732549 0.347564 0.077 Uiso 1 1 calc R U . . .
 H15R H 0.185557 0.698234 0.341005 0.077 Uiso 1 1 calc R U . . .
 H15S H 0.255989 0.662547 0.338594 0.077 Uiso 1 1 calc R U . . .
 Si11 Si 0.45426(15) 0.88317(16) 0.43673(7) 0.0393(6) Uani 0.762(10) 1 d D U P E
 1
 Si12 Si 0.30609(18) 0.91114(12) 0.41236(6) 0.0338(5) Uani 0.762(10) 1 d D U P E
 1
 N12 N 0.3674(3) 0.8705(4) 0.4336(2) 0.0303(10) Uani 0.762(10) 1 d D U P E 1
 C160 C 0.4856(3) 0.9069(4) 0.40143(13) 0.0659(19) Uani 0.762(10) 1 d D U P E
 1
 H16W H 0.470799 0.876939 0.385958 0.099 Uiso 0.762(10) 1 calc R U P E 1
 H16X H 0.536380 0.909636 0.404771 0.099 Uiso 0.762(10) 1 calc R U P E 1
 H16Y H 0.465759 0.946407 0.395202 0.099 Uiso 0.762(10) 1 calc R U P E 1
 C161 C 0.5021(4) 0.8118(3) 0.44925(17) 0.0548(18) Uani 0.762(10) 1 d D U P E
 1
 H16N H 0.480849 0.793263 0.465180 0.082 Uiso 0.762(10) 1 calc R U P E 1
 H16O H 0.550828 0.821290 0.456513 0.082 Uiso 0.762(10) 1 calc R U P E 1
 H16P H 0.499456 0.783570 0.432607 0.082 Uiso 0.762(10) 1 calc R U P E 1
 C162 C 0.4869(4) 0.9428(4) 0.46481(19) 0.0521(18) Uani 0.762(10) 1 d D U P E
 1
 H16Q H 0.465780 0.981776 0.458550 0.078 Uiso 0.762(10) 1 calc R U P E 1
 H16R H 0.537573 0.945887 0.466437 0.078 Uiso 0.762(10) 1 calc R U P E 1
 H16S H 0.474429 0.931625 0.484063 0.078 Uiso 0.762(10) 1 calc R U P E 1
 C163 C 0.2202(3) 0.9037(3) 0.42581(15) 0.0403(13) Uani 0.762(10) 1 d D U P E
 1
 H16H H 0.209254 0.860837 0.427806 0.060 Uiso 0.762(10) 1 calc R U P E 1
 H16I H 0.183983 0.922839 0.411604 0.060 Uiso 0.762(10) 1 calc R U P E 1
 H16J H 0.222605 0.923690 0.445069 0.060 Uiso 0.762(10) 1 calc R U P E 1
 C164 C 0.2914(4) 0.8854(5) 0.37267(16) 0.050(2) Uani 0.762(10) 1 d D U P E 1
 H16K H 0.333546 0.892636 0.363848 0.075 Uiso 0.762(10) 1 calc R U P E 1
 H16L H 0.252600 0.907989 0.361660 0.075 Uiso 0.762(10) 1 calc R U P E 1
 H16M H 0.280576 0.842079 0.371835 0.075 Uiso 0.762(10) 1 calc R U P E 1
 C165 C 0.3238(4) 0.9949(2) 0.41378(13) 0.0537(15) Uani 0.762(10) 1 d D U P E
 1
 H16T H 0.337493 1.007457 0.434382 0.081 Uiso 0.762(10) 1 calc R U P E 1
 H16U H 0.281663 1.016751 0.405252 0.081 Uiso 0.762(10) 1 calc R U P E 1
 H16V H 0.361342 1.004132 0.402444 0.081 Uiso 0.762(10) 1 calc R U P E 1
 Si13 Si 0.4709(6) 0.8635(6) 0.4414(2) 0.047(2) Uani 0.238(10) 1 d D U P E 2
 Si14 Si 0.3334(7) 0.9106(5) 0.4132(2) 0.0470(19) Uani 0.238(10) 1 d D U P E
 2
 N12A N 0.3826(9) 0.8629(13) 0.4362(7) 0.038(4) Uani 0.238(10) 1 d D U P E 2
 C180 C 0.2458(11) 0.9195(11) 0.4249(6) 0.057(5) Uani 0.238(10) 1 d D U P E 2
 H18Q H 0.228582 0.879795 0.429988 0.086 Uiso 0.238(10) 1 calc R U P E 2
 H18R H 0.213404 0.937028 0.408576 0.086 Uiso 0.238(10) 1 calc R U P E 2
 H18S H 0.249497 0.946199 0.442103 0.086 Uiso 0.238(10) 1 calc R U P E 2
 C181 C 0.3158(14) 0.8790(16) 0.3744(4) 0.048(6) Uani 0.238(10) 1 d D U P E 2
 H18N H 0.358788 0.879404 0.365736 0.072 Uiso 0.238(10) 1 calc R U P E 2
 H18O H 0.280600 0.903797 0.362390 0.072 Uiso 0.238(10) 1 calc R U P E 2
 H18P H 0.298859 0.837354 0.375104 0.072 Uiso 0.238(10) 1 calc R U P E 2
 C182 C 0.3664(14) 0.9902(7) 0.4110(5) 0.064(5) Uani 0.238(10) 1 d D U P E 2
 H18K H 0.370175 1.009242 0.430568 0.096 Uiso 0.238(10) 1 calc R U P E 2
 H18L H 0.333978 1.013410 0.396807 0.096 Uiso 0.238(10) 1 calc R U P E 2
 H18M H 0.412193 0.989518 0.404632 0.096 Uiso 0.238(10) 1 calc R U P E 2
 C183 C 0.5032(13) 0.7903(10) 0.4592(6) 0.051(5) Uani 0.238(10) 1 d D U P E 2
 H18B H 0.553660 0.792547 0.465187 0.077 Uiso 0.238(10) 1 calc R U P E 2
 H18C H 0.492046 0.757133 0.445129 0.077 Uiso 0.238(10) 1 calc R U P E 2
 H18D H 0.480789 0.783089 0.476714 0.077 Uiso 0.238(10) 1 calc R U P E 2
 C184 C 0.5068(11) 0.8686(12) 0.4058(3) 0.060(5) Uani 0.238(10) 1 d D U P E 2
 H18H H 0.555574 0.855913 0.409027 0.090 Uiso 0.238(10) 1 calc R U P E 2
 H18I H 0.503538 0.910483 0.398695 0.090 Uiso 0.238(10) 1 calc R U P E 2
 H18J H 0.480073 0.842215 0.391081 0.090 Uiso 0.238(10) 1 calc R U P E 2
 C185 C 0.5115(13) 0.9292(11) 0.4639(7) 0.061(6) Uani 0.238(10) 1 d D U P E 2
 H18E H 0.491737 0.932141 0.482326 0.092 Uiso 0.238(10) 1 calc R U P E 2
 H18F H 0.502082 0.966647 0.452553 0.092 Uiso 0.238(10) 1 calc R U P E 2
 H18G H 0.561820 0.923010 0.468536 0.092 Uiso 0.238(10) 1 calc R U P E 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si1 N3 1.691(3) . ?
 Si1 C44 1.885(4) . ?
 Si1 C45 1.878(4) . ?
 Si1 C46 1.883(4) . ?
 Si2 N3 1.692(3) . ?
 Si2 C47 1.880(3) . ?
 Si2 C48 1.879(4) . ?
 Si2 C49 1.886(4) . ?
 Si3 N4 1.699(3) . ?
 Si3 C50 1.878(3) . ?
 Si3 C51 1.887(3) . ?
 Si3 C52 1.874(4) . ?
 Si4 N4 1.690(3) . ?
 Si4 C53 1.880(4) . ?
 Si4 C54 1.882(4) . ?
 Si4 C55 1.885(3) . ?
 Mg1 Na1 3.3507(17) . ?
 Mg1 Na2 3.4071(16) . ?
 Mg1 N1 2.138(3) . ?
 Mg1 N2 2.123(3) . ?
 Na1 N3 2.348(3) . ?
 Na1 C13 3.075(4) . ?
 Na1 C14 2.889(5) . ?
 Na1 C15 2.861(5) . ?
 Na1 C16 2.996(4) . ?
 Na2 N4 2.352(3) . ?
 Na2 C28 3.115(3) . ?
 Na2 C29 3.045(3) . ?
 Na2 C30 2.936(3) . ?
 Na2 C31 2.912(4) . ?
 Na2 C32 2.945(3) . ?
 Na2 C33 3.042(3) . ?
 Na3 N3 2.397(3) . ?
 Na3 N4 2.406(3) . ?
 N1 C1 1.328(4) . ?
 N1 C12 1.417(4) . ?
 N2 C3 1.334(4) . ?
 N2 C28 1.420(4) . ?
 C1 C2 1.406(4) . ?
 C1 C4 1.576(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.405(4) . ?
 C3 C8 1.576(4) . ?
 C4 C5 1.534(5) . ?
 C4 C6 1.544(5) . ?
 C4 C7 1.551(5) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.530(5) . ?
 C8 C10 1.544(5) . ?
 C8 C11 1.551(5) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H 0.9800 . ?
 C10 H10 0.9800 . ?
 C10 H1AA 0.9800 . ?
 C11 H11D 0.9800 . ?
 C11 H11E 0.9800 . ?
 C11 H11F 0.9800 . ?
 C12 C13 1.425(4) . ?
 C12 C17 1.419(4) . ?
 C13 C14 1.391(5) . ?
 C13 C18 1.536(8) . ?
 C13 C18A 1.550(12) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.380(6) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.379(5) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.388(4) . ?
 C17 C23 1.528(7) . ?
 C17 C23A 1.530(11) . ?
 C28 C29 1.424(4) . ?
 C28 C33 1.417(4) . ?
 C29 C30 1.396(4) . ?
 C29 C34 1.529(4) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.391(5) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.390(5) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.387(4) . ?
 C33 C39 1.532(4) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.524(4) . ?
 C34 C37 1.533(4) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.529(4) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.521(6) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.547(5) . ?
 C39 C42 1.521(5) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.520(5) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.524(5) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C18 H18 1.0000 . ?
 C18 C19 1.538(8) . ?
 C18 C21 1.550(9) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.469(8) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.516(9) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.534(7) . ?
 C23 C26 1.510(8) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.512(8) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.538(6) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C18A H18A 1.0000 . ?
 C18A C19A 1.548(13) . ?
 C18A C21A 1.546(13) . ?
 C19A H19C 0.9900 . ?
 C19A H19D 0.9900 . ?
 C19A C20A 1.487(12) . ?
 C20A H20D 0.9800 . ?
 C20A H20E 0.9800 . ?
 C20A H20F 0.9800 . ?
 C21A H21C 0.9900 . ?
 C21A H21D 0.9900 . ?
 C21A C22A 1.523(13) . ?
 C22A H22D 0.9800 . ?
 C22A H22E 0.9800 . ?
 C22A H22F 0.9800 . ?
 C23A H23A 1.0000 . ?
 C23A C24A 1.554(12) . ?
 C23A C26A 1.526(11) . ?
 C24A H24C 0.9900 . ?
 C24A H24D 0.9900 . ?
 C24A C25A 1.534(10) . ?
 C25A H25D 0.9800 . ?
 C25A H25E 0.9800 . ?
 C25A H25F 0.9800 . ?
 C26A H26C 0.9900 . ?
 C26A H26D 0.9900 . ?
 C26A C27A 1.489(12) . ?
 C27A H27D 0.9800 . ?
 C27A H27E 0.9800 . ?
 C27A H27F 0.9800 . ?
 Si5 N7 1.685(3) . ?
 Si5 C99 1.880(5) . ?
 Si5 C100 1.878(5) . ?
 Si5 C101 1.872(4) . ?
 Si6 N7 1.692(3) . ?
 Si6 C102 1.862(5) . ?
 Si6 C103 1.886(5) . ?
 Si6 C104 1.881(5) . ?
 Mg2 Na4 3.3278(16) . ?
 Mg2 Na5 3.3606(17) . ?
 Mg2 N5 2.129(3) . ?
 Mg2 N6 2.140(3) . ?
 Na4 N7 2.352(3) . ?
 Na4 C67 3.121(3) . ?
 Na4 C69 3.052(3) . ?
 Na4 C70 2.874(4) . ?
 Na4 C71 2.796(3) . ?
 Na4 C72 2.933(3) . ?
 Na5 N8 2.334(3) . ?
 Na5 C84 3.031(4) . ?
 Na5 C85 2.890(4) . ?
 Na5 C86 2.839(4) . ?
 Na5 C87 2.924(4) . ?
 Na5 C88 3.094(3) . ?
 Na6 N7 2.376(3) . ?
 Na6 N8 2.395(3) . ?
 N5 C56 1.332(4) . ?
 N5 C67 1.423(4) . ?
 N6 C58 1.326(4) . ?
 N6 C83 1.418(4) . ?
 N8 Si7 1.678(6) . ?
 N8 Si8 1.705(6) . ?
 N8 Si7A 1.723(12) . ?
 N8 Si8A 1.679(11) . ?
 N8 Si7B 1.703(13) . ?
 C56 C57 1.409(4) . ?
 C56 C59 1.563(4) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.415(4) . ?
 C58 C63 1.570(4) . ?
 C59 C60 1.527(4) . ?
 C59 C61 1.549(4) . ?
 C59 C62 1.541(5) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 C64 1.533(4) . ?
 C63 C65 1.543(5) . ?
 C63 C66 1.543(4) . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 C68 1.415(4) . ?
 C67 C72 1.429(4) . ?
 C68 C69 1.382(4) . ?
 C68 C73 1.525(4) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.400(5) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.387(5) . ?
 C71 H71 0.9500 . ?
 C71 C72 1.392(4) . ?
 C72 C78 1.522(4) . ?
 C73 H73 1.0000 . ?
 C73 C74 1.542(4) . ?
 C73 C76 1.534(4) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.518(5) . ?
 C75 H75A 0.9800 . ?
 C75 H75B 0.9800 . ?
 C75 H75C 0.9800 . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.523(5) . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78 1.0000 . ?
 C78 C79 1.548(5) . ?
 C78 C81 1.529(5) . ?
 C79 H79A 0.9900 . ?
 C79 H79B 0.9900 . ?
 C79 C80 1.515(5) . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.530(5) . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 C84 1.418(4) . ?
 C83 C88 1.427(4) . ?
 C84 C85 1.395(5) . ?
 C84 C89 1.558(9) . ?
 C84 C166 1.533(9) . ?
 C85 H85 0.9500 . ?
 C85 C86 1.389(5) . ?
 C86 H86 0.9500 . ?
 C86 C87 1.384(5) . ?
 C87 H87 0.9500 . ?
 C87 C88 1.390(4) . ?
 C88 C94 1.529(4) . ?
 C94 H94 1.0000 . ?
 C94 C95 1.537(4) . ?
 C94 C97 1.535(4) . ?
 C95 H95A 0.9900 . ?
 C95 H95B 0.9900 . ?
 C95 C96 1.529(5) . ?
 C96 H96A 0.9800 . ?
 C96 H96B 0.9800 . ?
 C96 H96C 0.9800 . ?
 C97 H97A 0.9900 . ?
 C97 H97B 0.9900 . ?
 C97 C98 1.505(5) . ?
 C98 H98A 0.9800 . ?
 C98 H98B 0.9800 . ?
 C98 H98C 0.9800 . ?
 C99 H99A 0.9800 . ?
 C99 H99B 0.9800 . ?
 C99 H99C 0.9800 . ?
 C100 H10G 0.9800 . ?
 C100 H10H 0.9800 . ?
 C100 H10I 0.9800 . ?
 C101 H10A 0.9800 . ?
 C101 H10B 0.9800 . ?
 C101 H10C 0.9800 . ?
 C102 H10M 0.9800 . ?
 C102 H10N 0.9800 . ?
 C102 H10O 0.9800 . ?
 C103 H10J 0.9800 . ?
 C103 H10K 0.9800 . ?
 C103 H10L 0.9800 . ?
 C104 H10D 0.9800 . ?
 C104 H10E 0.9800 . ?
 C104 H10F 0.9800 . ?
 Si7 C105 1.866(9) . ?
 Si7 C106 1.890(8) . ?
 Si7 C107 1.868(8) . ?
 Si8 C108 1.879(8) . ?
 Si8 C109 1.880(8) . ?
 Si8 C110 1.872(9) . ?
 C89 H89 1.0000 . ?
 C89 C90 1.573(11) . ?
 C89 C92 1.542(9) . ?
 C90 H90A 0.9900 . ?
 C90 H90B 0.9900 . ?
 C90 C91 1.459(11) . ?
 C91 H91A 0.9800 . ?
 C91 H91B 0.9800 . ?
 C91 H91C 0.9800 . ?
 C92 H92A 0.9900 . ?
 C92 H92B 0.9900 . ?
 C92 C93 1.510(9) . ?
 C93 H93A 0.9800 . ?
 C93 H93B 0.9800 . ?
 C93 H93C 0.9800 . ?
 C105 H10V 0.9800 . ?
 C105 H10W 0.9800 . ?
 C105 H10X 0.9800 . ?
 C106 H10Z 0.9800 . ?
 C106 H1AH 0.9800 . ?
 C106 H1AI 0.9800 . ?
 C107 H10Y 0.9800 . ?
 C107 H1AF 0.9800 . ?
 C107 H1AG 0.9800 . ?
 C108 H10P 0.9800 . ?
 C108 H10Q 0.9800 . ?
 C108 H10R 0.9800 . ?
 C109 H10S 0.9800 . ?
 C109 H10T 0.9800 . ?
 C109 H10U 0.9800 . ?
 C110 H11A 0.9800 . ?
 C110 H11B 0.9800 . ?
 C110 H11C 0.9800 . ?
 Si7A C171 1.866(13) . ?
 Si7A C172 1.887(13) . ?
 Si7A C173 1.882(14) . ?
 Si8A C174 1.875(12) . ?
 Si8A C175 1.876(13) . ?
 Si8A C176 1.871(13) . ?
 C166 H166 1.0000 . ?
 C166 C167 1.554(12) . ?
 C166 C169 1.551(11) . ?
 C167 H16A 0.9900 . ?
 C167 H16B 0.9900 . ?
 C167 C168 1.494(11) . ?
 C168 H16C 0.9800 . ?
 C168 H16D 0.9800 . ?
 C168 H16E 0.9800 . ?
 C169 H16F 0.9900 . ?
 C169 H16G 0.9900 . ?
 C169 C170 1.515(11) . ?
 C170 H17S 0.9800 . ?
 C170 H17T 0.9800 . ?
 C170 H17U 0.9800 . ?
 C171 H17M 0.9800 . ?
 C171 H17N 0.9800 . ?
 C171 H17O 0.9800 . ?
 C172 H17P 0.9800 . ?
 C172 H17Q 0.9800 . ?
 C172 H17R 0.9800 . ?
 C173 H17A 0.9800 . ?
 C173 H17B 0.9800 . ?
 C173 H17C 0.9800 . ?
 C174 H17J 0.9800 . ?
 C174 H17K 0.9800 . ?
 C174 H17L 0.9800 . ?
 C175 H17D 0.9800 . ?
 C175 H17E 0.9800 . ?
 C175 H17F 0.9800 . ?
 C176 H17G 0.9800 . ?
 C176 H17H 0.9800 . ?
 C176 H17I 0.9800 . ?
 Si7B C177 1.871(14) . ?
 Si7B C178 1.873(14) . ?
 Si7B C179 1.879(14) . ?
 C177 H203 0.9800 . ?
 C177 H204 0.9800 . ?
 C177 H205 0.9800 . ?
 C178 H200 0.9800 . ?
 C178 H201 0.9800 . ?
 C178 H202 0.9800 . ?
 C179 H206 0.9800 . ?
 C179 H207 0.9800 . ?
 C179 H208 0.9800 . ?
 Si9 N11 1.696(3) . ?
 Si9 C154 1.878(4) . ?
 Si9 C155 1.882(4) . ?
 Si9 C156 1.887(4) . ?
 Si10 N11 1.700(2) . ?
 Si10 C157 1.880(4) . ?
 Si10 C158 1.871(4) . ?
 Si10 C159 1.886(4) . ?
 Mg3 Na7 3.3540(16) . ?
 Mg3 Na8 3.2613(16) . ?
 Mg3 N9 2.119(3) . ?
 Mg3 N10 2.133(2) . ?
 Na7 N11 2.359(3) . ?
 Na7 C124 2.997(4) . ?
 Na7 C125 2.861(4) . ?
 Na7 C126 2.960(3) . ?
 Na8 C138 3.097(3) . ?
 Na8 C139 2.994(3) . ?
 Na8 C140 2.855(3) . ?
 Na8 C141 2.833(3) . ?
 Na8 C142 2.957(3) . ?
 Na8 C143 3.107(3) . ?
 Na8 N12 2.336(9) . ?
 Na8 N12A 2.35(3) . ?
 Na9 N11 2.343(3) . ?
 Na9 N12 2.357(9) . ?
 Na9 N12A 2.26(3) . ?
 N9 C111 1.326(4) . ?
 N9 C122 1.426(4) . ?
 N10 C113 1.327(4) . ?
 N10 C138 1.428(4) . ?
 C111 C112 1.408(4) . ?
 C111 C114 1.567(4) . ?
 C112 H112 0.9500 . ?
 C112 C113 1.406(4) . ?
 C113 C118 1.565(4) . ?
 C114 C115 1.532(4) . ?
 C114 C116 1.554(5) . ?
 C114 C117 1.534(5) . ?
 C115 H11J 0.9800 . ?
 C115 H11K 0.9800 . ?
 C115 H11L 0.9800 . ?
 C116 H11M 0.9800 . ?
 C116 H11N 0.9800 . ?
 C116 H11O 0.9800 . ?
 C117 H11P 0.9800 . ?
 C117 H11Q 0.9800 . ?
 C117 H11R 0.9800 . ?
 C118 C119 1.523(4) . ?
 C118 C120 1.554(4) . ?
 C118 C121 1.547(4) . ?
 C119 H11G 0.9800 . ?
 C119 H11H 0.9800 . ?
 C119 H11I 0.9800 . ?
 C120 H12F 0.9800 . ?
 C120 H12G 0.9800 . ?
 C120 H12H 0.9800 . ?
 C121 H12C 0.9800 . ?
 C121 H12D 0.9800 . ?
 C121 H12E 0.9800 . ?
 C122 C123 1.423(4) . ?
 C122 C127 1.413(4) . ?
 C123 C124 1.395(4) . ?
 C123 C128 1.525(4) . ?
 C124 H124 0.9500 . ?
 C124 C125 1.392(4) . ?
 C125 H125 0.9500 . ?
 C125 C126 1.393(4) . ?
 C126 H126 0.9500 . ?
 C126 C127 1.392(4) . ?
 C127 C133 1.527(4) . ?
 C128 H128 1.0000 . ?
 C128 C129 1.540(4) . ?
 C128 C131 1.542(4) . ?
 C129 H12A 0.9900 . ?
 C129 H12B 0.9900 . ?
 C129 C130 1.517(4) . ?
 C130 H13E 0.9800 . ?
 C130 H13F 0.9800 . ?
 C130 H13G 0.9800 . ?
 C131 H13C 0.9900 . ?
 C131 H13D 0.9900 . ?
 C131 C132 1.521(4) . ?
 C132 H13H 0.9800 . ?
 C132 H13I 0.9800 . ?
 C132 H13J 0.9800 . ?
 C133 H133 1.0000 . ?
 C133 C134 1.531(5) . ?
 C133 C136 1.549(4) . ?
 C134 H13A 0.9900 . ?
 C134 H13B 0.9900 . ?
 C134 C135 1.512(5) . ?
 C135 H13P 0.9800 . ?
 C135 H13Q 0.9800 . ?
 C135 H13R 0.9800 . ?
 C136 H13K 0.9900 . ?
 C136 H13L 0.9900 . ?
 C136 C137 1.526(4) . ?
 C137 H13M 0.9800 . ?
 C137 H13N 0.9800 . ?
 C137 H13O 0.9800 . ?
 C138 C139 1.432(4) . ?
 C138 C143 1.412(4) . ?
 C139 C140 1.388(4) . ?
 C139 C144 1.527(4) . ?
 C140 H140 0.9500 . ?
 C140 C141 1.381(4) . ?
 C141 H141 0.9500 . ?
 C141 C142 1.400(4) . ?
 C142 H142 0.9500 . ?
 C142 C143 1.386(4) . ?
 C143 C149 1.536(4) . ?
 C144 H144 1.0000 . ?
 C144 C145 1.543(4) . ?
 C144 C147 1.532(4) . ?
 C145 H14A 0.9900 . ?
 C145 H14B 0.9900 . ?
 C145 C146 1.525(5) . ?
 C146 H14E 0.9800 . ?
 C146 H14F 0.9800 . ?
 C146 H14G 0.9800 . ?
 C147 H14C 0.9900 . ?
 C147 H14D 0.9900 . ?
 C147 C148 1.524(4) . ?
 C148 H14H 0.9800 . ?
 C148 H14I 0.9800 . ?
 C148 H14J 0.9800 . ?
 C149 H149 1.0000 . ?
 C149 C150 1.536(4) . ?
 C149 C152 1.537(4) . ?
 C150 H15A 0.9900 . ?
 C150 H15B 0.9900 . ?
 C150 C151 1.509(5) . ?
 C151 H15H 0.9800 . ?
 C151 H15I 0.9800 . ?
 C151 H15J 0.9800 . ?
 C152 H15C 0.9900 . ?
 C152 H15D 0.9900 . ?
 C152 C153 1.519(4) . ?
 C153 H15K 0.9800 . ?
 C153 H15L 0.9800 . ?
 C153 H15M 0.9800 . ?
 C154 H15T 0.9800 . ?
 C154 H15U 0.9800 . ?
 C154 H15V 0.9800 . ?
 C155 H15N 0.9800 . ?
 C155 H15O 0.9800 . ?
 C155 H15P 0.9800 . ?
 C156 H15Z 0.9800 . ?
 C156 H1AB 0.9800 . ?
 C156 H1AC 0.9800 . ?
 C157 H15W 0.9800 . ?
 C157 H15X 0.9800 . ?
 C157 H15Y 0.9800 . ?
 C158 H15E 0.9800 . ?
 C158 H15F 0.9800 . ?
 C158 H15G 0.9800 . ?
 C159 H15Q 0.9800 . ?
 C159 H15R 0.9800 . ?
 C159 H15S 0.9800 . ?
 Si11 N12 1.698(5) . ?
 Si11 C160 1.885(5) . ?
 Si11 C161 1.877(6) . ?
 Si11 C162 1.883(6) . ?
 Si12 N12 1.681(5) . ?
 Si12 C163 1.873(6) . ?
 Si12 C164 1.883(6) . ?
 Si12 C165 1.884(5) . ?
 C160 H16W 0.9800 . ?
 C160 H16X 0.9800 . ?
 C160 H16Y 0.9800 . ?
 C161 H16N 0.9800 . ?
 C161 H16O 0.9800 . ?
 C161 H16P 0.9800 . ?
 C162 H16Q 0.9800 . ?
 C162 H16R 0.9800 . ?
 C162 H16S 0.9800 . ?
 C163 H16H 0.9800 . ?
 C163 H16I 0.9800 . ?
 C163 H16J 0.9800 . ?
 C164 H16K 0.9800 . ?
 C164 H16L 0.9800 . ?
 C164 H16M 0.9800 . ?
 C165 H16T 0.9800 . ?
 C165 H16U 0.9800 . ?
 C165 H16V 0.9800 . ?
 Si13 N12A 1.699(13) . ?
 Si13 C183 1.876(12) . ?
 Si13 C184 1.871(12) . ?
 Si13 C185 1.884(14) . ?
 Si14 N12A 1.684(13) . ?
 Si14 C180 1.874(13) . ?
 Si14 C181 1.887(13) . ?
 Si14 C182 1.882(12) . ?
 C180 H18Q 0.9800 . ?
 C180 H18R 0.9800 . ?
 C180 H18S 0.9800 . ?
 C181 H18N 0.9800 . ?
 C181 H18O 0.9800 . ?
 C181 H18P 0.9800 . ?
 C182 H18K 0.9800 . ?
 C182 H18L 0.9800 . ?
 C182 H18M 0.9800 . ?
 C183 H18B 0.9800 . ?
 C183 H18C 0.9800 . ?
 C183 H18D 0.9800 . ?
 C184 H18H 0.9800 . ?
 C184 H18I 0.9800 . ?
 C184 H18J 0.9800 . ?
 C185 H18E 0.9800 . ?
 C185 H18F 0.9800 . ?
 C185 H18G 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Si1 C44 109.28(15) . . ?
 N3 Si1 C45 115.14(16) . . ?
 N3 Si1 C46 112.97(16) . . ?
 C45 Si1 C44 105.72(19) . . ?
 C45 Si1 C46 106.58(16) . . ?
 C46 Si1 C44 106.57(17) . . ?
 N3 Si2 C47 109.78(15) . . ?
 N3 Si2 C48 116.55(16) . . ?
 N3 Si2 C49 113.32(16) . . ?
 C47 Si2 C49 103.95(18) . . ?
 C48 Si2 C47 107.02(17) . . ?
 C48 Si2 C49 105.3(2) . . ?
 N4 Si3 C50 110.00(14) . . ?
 N4 Si3 C51 114.41(15) . . ?
 N4 Si3 C52 114.64(16) . . ?
 C50 Si3 C51 105.44(16) . . ?
 C52 Si3 C50 105.68(17) . . ?
 C52 Si3 C51 105.93(17) . . ?
 N4 Si4 C53 113.99(16) . . ?
 N4 Si4 C54 114.86(15) . . ?
 N4 Si4 C55 109.81(14) . . ?
 C53 Si4 C54 105.41(17) . . ?
 C53 Si4 C55 106.73(17) . . ?
 C54 Si4 C55 105.37(17) . . ?
 Na1 Mg1 Na2 99.53(4) . . ?
 N1 Mg1 Na1 90.27(8) . . ?
 N1 Mg1 Na2 162.40(8) . . ?
 N2 Mg1 Na1 159.11(8) . . ?
 N2 Mg1 Na2 87.49(8) . . ?
 N2 Mg1 N1 88.42(10) . . ?
 N3 Na1 Mg1 122.22(9) . . ?
 N3 Na1 C13 164.34(11) . . ?
 N3 Na1 C14 142.69(12) . . ?
 N3 Na1 C15 129.69(12) . . ?
 N3 Na1 C16 132.24(11) . . ?
 C13 Na1 Mg1 67.84(7) . . ?
 C14 Na1 Mg1 94.16(9) . . ?
 C14 Na1 C13 26.73(10) . . ?
 C14 Na1 C16 47.73(11) . . ?
 C15 Na1 Mg1 105.34(9) . . ?
 C15 Na1 C13 48.05(11) . . ?
 C15 Na1 C14 27.77(12) . . ?
 C15 Na1 C16 27.10(10) . . ?
 C16 Na1 Mg1 88.66(7) . . ?
 C16 Na1 C13 54.87(10) . . ?
 N4 Na2 Mg1 121.19(8) . . ?
 N4 Na2 C28 172.62(11) . . ?
 N4 Na2 C29 153.62(10) . . ?
 N4 Na2 C30 137.53(10) . . ?
 N4 Na2 C31 131.77(11) . . ?
 N4 Na2 C32 140.09(11) . . ?
 N4 Na2 C33 157.64(10) . . ?
 C28 Na2 Mg1 51.52(6) . . ?
 C29 Na2 Mg1 63.98(6) . . ?
 C29 Na2 C28 26.70(8) . . ?
 C30 Na2 Mg1 90.88(7) . . ?
 C30 Na2 C28 46.99(8) . . ?
 C30 Na2 C29 26.90(8) . . ?
 C30 Na2 C32 48.10(9) . . ?
 C30 Na2 C33 55.69(9) . . ?
 C31 Na2 Mg1 106.64(8) . . ?
 C31 Na2 C28 55.32(9) . . ?
 C31 Na2 C29 48.23(9) . . ?
 C31 Na2 C30 27.52(9) . . ?
 C31 Na2 C32 27.45(9) . . ?
 C31 Na2 C33 48.00(9) . . ?
 C32 Na2 Mg1 94.52(7) . . ?
 C32 Na2 C28 46.86(8) . . ?
 C32 Na2 C29 55.81(9) . . ?
 C32 Na2 C33 26.72(9) . . ?
 C33 Na2 Mg1 68.11(7) . . ?
 C33 Na2 C28 26.57(8) . . ?
 C33 Na2 C29 47.72(8) . . ?
 N3 Na3 N4 156.57(12) . . ?
 C1 N1 Mg1 127.2(2) . . ?
 C1 N1 C12 128.0(3) . . ?
 C12 N1 Mg1 103.83(18) . . ?
 C3 N2 Mg1 127.3(2) . . ?
 C3 N2 C28 126.5(3) . . ?
 C28 N2 Mg1 105.21(17) . . ?
 Si1 N3 Si2 126.85(16) . . ?
 Si1 N3 Na1 115.93(15) . . ?
 Si1 N3 Na3 107.56(13) . . ?
 Si2 N3 Na1 105.96(13) . . ?
 Si2 N3 Na3 108.61(15) . . ?
 Na1 N3 Na3 83.09(10) . . ?
 Si3 N4 Na2 114.99(14) . . ?
 Si3 N4 Na3 105.59(13) . . ?
 Si4 N4 Si3 123.62(16) . . ?
 Si4 N4 Na2 108.93(13) . . ?
 Si4 N4 Na3 113.89(14) . . ?
 Na2 N4 Na3 82.28(9) . . ?
 N1 C1 C2 122.0(3) . . ?
 N1 C1 C4 125.7(3) . . ?
 C2 C1 C4 112.3(3) . . ?
 C1 C2 H2 113.5 . . ?
 C3 C2 C1 132.9(3) . . ?
 C3 C2 H2 113.5 . . ?
 N2 C3 C2 122.1(3) . . ?
 N2 C3 C8 125.1(3) . . ?
 C2 C3 C8 112.7(3) . . ?
 C5 C4 C1 116.1(3) . . ?
 C5 C4 C6 106.7(3) . . ?
 C5 C4 C7 106.9(3) . . ?
 C6 C4 C1 111.3(3) . . ?
 C6 C4 C7 107.9(3) . . ?
 C7 C4 C1 107.6(3) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 117.4(3) . . ?
 C9 C8 C10 107.0(3) . . ?
 C9 C8 C11 106.2(3) . . ?
 C10 C8 C3 107.3(3) . . ?
 C10 C8 C11 108.8(3) . . ?
 C11 C8 C3 109.9(3) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H 109.5 . . ?
 C8 C10 H10 109.5 . . ?
 C8 C10 H1AA 109.5 . . ?
 H C10 H10 109.5 . . ?
 H C10 H1AA 109.5 . . ?
 H10 C10 H1AA 109.5 . . ?
 C8 C11 H11D 109.5 . . ?
 C8 C11 H11E 109.5 . . ?
 C8 C11 H11F 109.5 . . ?
 H11D C11 H11E 109.5 . . ?
 H11D C11 H11F 109.5 . . ?
 H11E C11 H11F 109.5 . . ?
 N1 C12 C13 118.8(3) . . ?
 N1 C12 C17 120.0(3) . . ?
 C17 C12 C13 120.2(3) . . ?
 C12 C13 Na1 81.78(19) . . ?
 C12 C13 C18 122.1(4) . . ?
 C12 C13 C18A 116.8(8) . . ?
 C14 C13 Na1 69.2(3) . . ?
 C14 C13 C12 117.9(3) . . ?
 C14 C13 C18 119.9(4) . . ?
 C14 C13 C18A 124.0(7) . . ?
 C18 C13 Na1 115.8(4) . . ?
 C18A C13 Na1 130.3(7) . . ?
 Na1 C14 H14 112.0 . . ?
 C13 C14 Na1 84.1(3) . . ?
 C13 C14 H14 118.9 . . ?
 C15 C14 Na1 75.0(3) . . ?
 C15 C14 C13 122.1(4) . . ?
 C15 C14 H14 118.9 . . ?
 Na1 C15 H15 111.0 . . ?
 C14 C15 Na1 77.3(3) . . ?
 C14 C15 H15 120.3 . . ?
 C16 C15 Na1 81.9(3) . . ?
 C16 C15 C14 119.5(3) . . ?
 C16 C15 H15 120.3 . . ?
 Na1 C16 H16 116.6 . . ?
 C15 C16 Na1 71.0(3) . . ?
 C15 C16 H16 119.1 . . ?
 C15 C16 C17 121.8(3) . . ?
 C17 C16 Na1 83.7(2) . . ?
 C17 C16 H16 119.1 . . ?
 C12 C17 C23 121.9(4) . . ?
 C12 C17 C23A 118.3(6) . . ?
 C16 C17 C12 118.5(3) . . ?
 C16 C17 C23 119.3(4) . . ?
 C16 C17 C23A 120.5(6) . . ?
 N2 C28 Na2 115.18(18) . . ?
 N2 C28 C29 119.5(3) . . ?
 C29 C28 Na2 73.94(16) . . ?
 C33 C28 Na2 73.87(17) . . ?
 C33 C28 N2 119.5(3) . . ?
 C33 C28 C29 120.2(3) . . ?
 C28 C29 Na2 79.36(17) . . ?
 C28 C29 C34 122.0(3) . . ?
 C30 C29 Na2 72.18(17) . . ?
 C30 C29 C28 118.1(3) . . ?
 C30 C29 C34 120.0(3) . . ?
 C34 C29 Na2 119.17(19) . . ?
 Na2 C30 H30 115.1 . . ?
 C29 C30 Na2 80.92(18) . . ?
 C29 C30 H30 119.0 . . ?
 C31 C30 Na2 75.26(19) . . ?
 C31 C30 C29 122.0(3) . . ?
 C31 C30 H30 119.0 . . ?
 Na2 C31 H31 115.4 . . ?
 C30 C31 Na2 77.21(19) . . ?
 C30 C31 H31 120.5 . . ?
 C32 C31 Na2 77.6(2) . . ?
 C32 C31 C30 119.0(3) . . ?
 C32 C31 H31 120.5 . . ?
 Na2 C32 H32 115.8 . . ?
 C31 C32 Na2 74.94(19) . . ?
 C31 C32 H32 119.1 . . ?
 C33 C32 Na2 80.55(19) . . ?
 C33 C32 C31 121.7(3) . . ?
 C33 C32 H32 119.1 . . ?
 C28 C33 Na2 79.56(17) . . ?
 C28 C33 C39 120.8(3) . . ?
 C32 C33 Na2 72.73(18) . . ?
 C32 C33 C28 118.9(3) . . ?
 C32 C33 C39 120.2(3) . . ?
 C39 C33 Na2 117.8(2) . . ?
 C29 C34 H34 106.4 . . ?
 C29 C34 C37 112.8(3) . . ?
 C35 C34 C29 111.6(2) . . ?
 C35 C34 H34 106.4 . . ?
 C35 C34 C37 112.8(3) . . ?
 C37 C34 H34 106.4 . . ?
 C34 C35 H35A 108.7 . . ?
 C34 C35 H35B 108.7 . . ?
 C34 C35 C36 114.1(3) . . ?
 H35A C35 H35B 107.6 . . ?
 C36 C35 H35A 108.7 . . ?
 C36 C35 H35B 108.7 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 108.3 . . ?
 C34 C37 H37B 108.3 . . ?
 H37A C37 H37B 107.4 . . ?
 C38 C37 C34 116.1(3) . . ?
 C38 C37 H37A 108.3 . . ?
 C38 C37 H37B 108.3 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 106.6 . . ?
 C33 C39 C40 111.9(3) . . ?
 C40 C39 H39 106.6 . . ?
 C42 C39 C33 112.0(3) . . ?
 C42 C39 H39 106.6 . . ?
 C42 C39 C40 112.6(3) . . ?
 C39 C40 H40A 108.4 . . ?
 C39 C40 H40B 108.4 . . ?
 H40A C40 H40B 107.5 . . ?
 C41 C40 C39 115.4(3) . . ?
 C41 C40 H40A 108.4 . . ?
 C41 C40 H40B 108.4 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 109.0 . . ?
 C39 C42 H42B 109.0 . . ?
 C39 C42 C43 113.1(3) . . ?
 H42A C42 H42B 107.8 . . ?
 C43 C42 H42A 109.0 . . ?
 C43 C42 H42B 109.0 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 Si1 C44 H44A 109.5 . . ?
 Si1 C44 H44B 109.5 . . ?
 Si1 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si2 C47 H47A 109.5 . . ?
 Si2 C47 H47B 109.5 . . ?
 Si2 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 Si3 C50 H50A 109.5 . . ?
 Si3 C50 H50B 109.5 . . ?
 Si3 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 Si3 C51 H51A 109.5 . . ?
 Si3 C51 H51B 109.5 . . ?
 Si3 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 Si3 C52 H52A 109.5 . . ?
 Si3 C52 H52B 109.5 . . ?
 Si3 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 Si4 C53 H53A 109.5 . . ?
 Si4 C53 H53B 109.5 . . ?
 Si4 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 Si4 C54 H54A 109.5 . . ?
 Si4 C54 H54B 109.5 . . ?
 Si4 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 Si4 C55 H55A 109.5 . . ?
 Si4 C55 H55B 109.5 . . ?
 Si4 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C13 C18 H18 105.9 . . ?
 C13 C18 C19 112.9(6) . . ?
 C13 C18 C21 115.4(6) . . ?
 C19 C18 H18 105.9 . . ?
 C19 C18 C21 110.1(6) . . ?
 C21 C18 H18 105.9 . . ?
 C18 C19 H19A 108.6 . . ?
 C18 C19 H19B 108.6 . . ?
 H19A C19 H19B 107.6 . . ?
 C20 C19 C18 114.8(6) . . ?
 C20 C19 H19A 108.6 . . ?
 C20 C19 H19B 108.6 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 109.5 . . ?
 C18 C21 H21B 109.5 . . ?
 H21A C21 H21B 108.1 . . ?
 C22 C21 C18 110.8(9) . . ?
 C22 C21 H21A 109.5 . . ?
 C22 C21 H21B 109.5 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C17 C23 H23 105.0 . . ?
 C17 C23 C24 111.5(5) . . ?
 C24 C23 H23 105.0 . . ?
 C26 C23 C17 116.6(5) . . ?
 C26 C23 H23 105.0 . . ?
 C26 C23 C24 112.4(5) . . ?
 C23 C24 H24A 108.8 . . ?
 C23 C24 H24B 108.8 . . ?
 H24A C24 H24B 107.7 . . ?
 C25 C24 C23 113.6(6) . . ?
 C25 C24 H24A 108.8 . . ?
 C25 C24 H24B 108.8 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 109.0 . . ?
 C23 C26 H26B 109.0 . . ?
 C23 C26 C27 112.9(5) . . ?
 H26A C26 H26B 107.8 . . ?
 C27 C26 H26A 109.0 . . ?
 C27 C26 H26B 109.0 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C13 C18A H18A 106.6 . . ?
 C19A C18A C13 120.8(12) . . ?
 C19A C18A H18A 106.6 . . ?
 C21A C18A C13 102.3(11) . . ?
 C21A C18A H18A 106.6 . . ?
 C21A C18A C19A 113.1(12) . . ?
 C18A C19A H19C 107.3 . . ?
 C18A C19A H19D 107.3 . . ?
 H19C C19A H19D 106.9 . . ?
 C20A C19A C18A 120.0(12) . . ?
 C20A C19A H19C 107.3 . . ?
 C20A C19A H19D 107.3 . . ?
 C19A C20A H20D 109.5 . . ?
 C19A C20A H20E 109.5 . . ?
 C19A C20A H20F 109.5 . . ?
 H20D C20A H20E 109.5 . . ?
 H20D C20A H20F 109.5 . . ?
 H20E C20A H20F 109.5 . . ?
 C18A C21A H21C 108.5 . . ?
 C18A C21A H21D 108.5 . . ?
 H21C C21A H21D 107.5 . . ?
 C22A C21A C18A 115.2(17) . . ?
 C22A C21A H21C 108.5 . . ?
 C22A C21A H21D 108.5 . . ?
 C21A C22A H22D 109.5 . . ?
 C21A C22A H22E 109.5 . . ?
 C21A C22A H22F 109.5 . . ?
 H22D C22A H22E 109.5 . . ?
 H22D C22A H22F 109.5 . . ?
 H22E C22A H22F 109.5 . . ?
 C17 C23A H23A 108.3 . . ?
 C17 C23A C24A 109.3(8) . . ?
 C24A C23A H23A 108.3 . . ?
 C26A C23A C17 110.4(9) . . ?
 C26A C23A H23A 108.3 . . ?
 C26A C23A C24A 112.1(11) . . ?
 C23A C24A H24C 109.1 . . ?
 C23A C24A H24D 109.1 . . ?
 H24C C24A H24D 107.8 . . ?
 C25A C24A C23A 112.7(9) . . ?
 C25A C24A H24C 109.1 . . ?
 C25A C24A H24D 109.1 . . ?
 C24A C25A H25D 109.5 . . ?
 C24A C25A H25E 109.5 . . ?
 C24A C25A H25F 109.5 . . ?
 H25D C25A H25E 109.5 . . ?
 H25D C25A H25F 109.5 . . ?
 H25E C25A H25F 109.5 . . ?
 C23A C26A H26C 107.4 . . ?
 C23A C26A H26D 107.4 . . ?
 H26C C26A H26D 106.9 . . ?
 C27A C26A C23A 119.8(13) . . ?
 C27A C26A H26C 107.4 . . ?
 C27A C26A H26D 107.4 . . ?
 C26A C27A H27D 109.5 . . ?
 C26A C27A H27E 109.5 . . ?
 C26A C27A H27F 109.5 . . ?
 H27D C27A H27E 109.5 . . ?
 H27D C27A H27F 109.5 . . ?
 H27E C27A H27F 109.5 . . ?
 N7 Si5 C99 111.26(17) . . ?
 N7 Si5 C100 114.55(19) . . ?
 N7 Si5 C101 113.94(19) . . ?
 C100 Si5 C99 104.3(3) . . ?
 C101 Si5 C99 106.4(3) . . ?
 C101 Si5 C100 105.6(2) . . ?
 N7 Si6 C102 115.3(2) . . ?
 N7 Si6 C103 111.9(2) . . ?
 N7 Si6 C104 110.13(17) . . ?
 C102 Si6 C103 106.4(3) . . ?
 C102 Si6 C104 106.0(3) . . ?
 C104 Si6 C103 106.7(2) . . ?
 Na4 Mg2 Na5 97.51(4) . . ?
 N5 Mg2 Na4 89.04(7) . . ?
 N5 Mg2 Na5 162.80(8) . . ?
 N5 Mg2 N6 88.42(10) . . ?
 N6 Mg2 Na4 167.07(8) . . ?
 N6 Mg2 Na5 88.53(8) . . ?
 N7 Na4 Mg2 125.69(9) . . ?
 N7 Na4 C67 174.78(10) . . ?
 N7 Na4 C69 138.31(10) . . ?
 N7 Na4 C70 126.25(11) . . ?
 N7 Na4 C71 130.71(11) . . ?
 N7 Na4 C72 148.99(10) . . ?
 C67 Na4 Mg2 52.26(6) . . ?
 C69 Na4 Mg2 92.77(7) . . ?
 C69 Na4 C67 45.86(8) . . ?
 C70 Na4 Mg2 107.78(7) . . ?
 C70 Na4 C67 55.52(9) . . ?
 C70 Na4 C69 27.13(9) . . ?
 C70 Na4 C72 49.48(9) . . ?
 C71 Na4 Mg2 94.08(8) . . ?
 C71 Na4 C67 47.88(8) . . ?
 C71 Na4 C69 48.24(9) . . ?
 C71 Na4 C70 28.28(10) . . ?
 C71 Na4 C72 28.00(9) . . ?
 C72 Na4 Mg2 66.16(7) . . ?
 C72 Na4 C67 27.08(8) . . ?
 C72 Na4 C69 55.80(9) . . ?
 N8 Na5 Mg2 126.08(9) . . ?
 N8 Na5 C84 153.03(11) . . ?
 N8 Na5 C85 133.68(11) . . ?
 N8 Na5 C86 126.29(11) . . ?
 N8 Na5 C87 135.32(11) . . ?
 N8 Na5 C88 155.48(11) . . ?
 C84 Na5 Mg2 64.70(7) . . ?
 C84 Na5 C88 47.46(9) . . ?
 C85 Na5 Mg2 91.82(8) . . ?
 C85 Na5 C84 27.13(9) . . ?
 C85 Na5 C87 48.72(10) . . ?
 C85 Na5 C88 55.71(9) . . ?
 C86 Na5 Mg2 107.44(8) . . ?
 C86 Na5 C84 48.73(9) . . ?
 C86 Na5 C85 28.05(10) . . ?
 C86 Na5 C87 27.74(10) . . ?
 C86 Na5 C88 47.94(9) . . ?
 C87 Na5 Mg2 94.42(7) . . ?
 C87 Na5 C84 56.11(9) . . ?
 C87 Na5 C88 26.52(9) . . ?
 C88 Na5 Mg2 68.06(6) . . ?
 N7 Na6 N8 161.77(12) . . ?
 C56 N5 Mg2 127.9(2) . . ?
 C56 N5 C67 126.0(3) . . ?
 C67 N5 Mg2 104.75(17) . . ?
 C58 N6 Mg2 127.1(2) . . ?
 C58 N6 C83 127.6(3) . . ?
 C83 N6 Mg2 104.59(18) . . ?
 Si5 N7 Si6 123.71(16) . . ?
 Si5 N7 Na4 116.22(14) . . ?
 Si5 N7 Na6 110.67(14) . . ?
 Si6 N7 Na4 104.10(13) . . ?
 Si6 N7 Na6 110.74(14) . . ?
 Na4 N7 Na6 84.52(10) . . ?
 Na5 N8 Na6 83.60(10) . . ?
 Si7 N8 Na5 105.7(3) . . ?
 Si7 N8 Na6 113.5(3) . . ?
 Si7 N8 Si8 128.7(4) . . ?
 Si8 N8 Na5 113.7(3) . . ?
 Si8 N8 Na6 102.7(3) . . ?
 Si7A N8 Na5 106.7(7) . . ?
 Si7A N8 Na6 103.0(5) . . ?
 Si8A N8 Na5 123.5(5) . . ?
 Si8A N8 Na6 109.7(5) . . ?
 Si8A N8 Si7A 121.7(8) . . ?
 Si7B N8 Na5 105.1(7) . . ?
 Si7B N8 Na6 112.2(9) . . ?
 N5 C56 C57 121.2(3) . . ?
 N5 C56 C59 125.9(3) . . ?
 C57 C56 C59 112.8(3) . . ?
 C56 C57 H57 113.3 . . ?
 C56 C57 C58 133.4(3) . . ?
 C58 C57 H57 113.3 . . ?
 N6 C58 C57 121.9(3) . . ?
 N6 C58 C63 126.0(3) . . ?
 C57 C58 C63 112.0(3) . . ?
 C60 C59 C56 117.0(3) . . ?
 C60 C59 C61 107.0(3) . . ?
 C60 C59 C62 106.4(3) . . ?
 C61 C59 C56 106.6(3) . . ?
 C62 C59 C56 111.4(3) . . ?
 C62 C59 C61 108.0(3) . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C59 C61 H61A 109.5 . . ?
 C59 C61 H61B 109.5 . . ?
 C59 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C59 C62 H62A 109.5 . . ?
 C59 C62 H62B 109.5 . . ?
 C59 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C64 C63 C58 116.2(3) . . ?
 C64 C63 C65 106.9(3) . . ?
 C64 C63 C66 106.8(3) . . ?
 C65 C63 C58 110.7(3) . . ?
 C65 C63 C66 108.1(3) . . ?
 C66 C63 C58 107.8(3) . . ?
 C63 C64 H64A 109.5 . . ?
 C63 C64 H64B 109.5 . . ?
 C63 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C63 C65 H65A 109.5 . . ?
 C63 C65 H65B 109.5 . . ?
 C63 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C63 C66 H66A 109.5 . . ?
 C63 C66 H66B 109.5 . . ?
 C63 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 N5 C67 Na4 113.93(18) . . ?
 N5 C67 C72 119.5(3) . . ?
 C68 C67 Na4 79.38(17) . . ?
 C68 C67 N5 119.2(3) . . ?
 C68 C67 C72 120.5(3) . . ?
 C72 C67 Na4 69.14(16) . . ?
 C67 C68 C73 120.2(3) . . ?
 C69 C68 C67 118.7(3) . . ?
 C69 C68 C73 121.1(3) . . ?
 Na4 C69 H69 119.9 . . ?
 C68 C69 Na4 82.44(19) . . ?
 C68 C69 H69 119.1 . . ?
 C68 C69 C70 121.9(3) . . ?
 C70 C69 Na4 69.33(18) . . ?
 C70 C69 H69 119.1 . . ?
 Na4 C70 H70 113.7 . . ?
 C69 C70 Na4 83.55(19) . . ?
 C69 C70 H70 120.5 . . ?
 C71 C70 Na4 72.75(19) . . ?
 C71 C70 C69 118.9(3) . . ?
 C71 C70 H70 120.5 . . ?
 Na4 C71 H71 110.5 . . ?
 C70 C71 Na4 78.97(19) . . ?
 C70 C71 H71 119.0 . . ?
 C70 C71 C72 122.0(3) . . ?
 C72 C71 Na4 81.50(18) . . ?
 C72 C71 H71 119.0 . . ?
 C67 C72 Na4 83.78(17) . . ?
 C67 C72 C78 121.2(3) . . ?
 C71 C72 Na4 70.50(17) . . ?
 C71 C72 C67 118.1(3) . . ?
 C71 C72 C78 120.8(3) . . ?
 C78 C72 Na4 114.6(2) . . ?
 C68 C73 H73 106.2 . . ?
 C68 C73 C74 111.8(3) . . ?
 C68 C73 C76 113.0(3) . . ?
 C74 C73 H73 106.2 . . ?
 C76 C73 H73 106.2 . . ?
 C76 C73 C74 112.7(3) . . ?
 C73 C74 H74A 108.5 . . ?
 C73 C74 H74B 108.5 . . ?
 H74A C74 H74B 107.5 . . ?
 C75 C74 C73 115.0(3) . . ?
 C75 C74 H74A 108.5 . . ?
 C75 C74 H74B 108.5 . . ?
 C74 C75 H75A 109.5 . . ?
 C74 C75 H75B 109.5 . . ?
 C74 C75 H75C 109.5 . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 C73 C76 H76A 109.0 . . ?
 C73 C76 H76B 109.0 . . ?
 H76A C76 H76B 107.8 . . ?
 C77 C76 C73 112.7(3) . . ?
 C77 C76 H76A 109.0 . . ?
 C77 C76 H76B 109.0 . . ?
 C76 C77 H77A 109.5 . . ?
 C76 C77 H77B 109.5 . . ?
 C76 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 C72 C78 H78 106.1 . . ?
 C72 C78 C79 112.9(3) . . ?
 C72 C78 C81 112.7(3) . . ?
 C79 C78 H78 106.1 . . ?
 C81 C78 H78 106.1 . . ?
 C81 C78 C79 112.3(3) . . ?
 C78 C79 H79A 108.2 . . ?
 C78 C79 H79B 108.2 . . ?
 H79A C79 H79B 107.4 . . ?
 C80 C79 C78 116.2(3) . . ?
 C80 C79 H79A 108.2 . . ?
 C80 C79 H79B 108.2 . . ?
 C79 C80 H80A 109.5 . . ?
 C79 C80 H80B 109.5 . . ?
 C79 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 C78 C81 H81A 108.7 . . ?
 C78 C81 H81B 108.7 . . ?
 C78 C81 C82 114.2(3) . . ?
 H81A C81 H81B 107.6 . . ?
 C82 C81 H81A 108.7 . . ?
 C82 C81 H81B 108.7 . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 N6 C83 C84 120.4(3) . . ?
 N6 C83 C88 118.7(3) . . ?
 C84 C83 C88 120.1(3) . . ?
 C83 C84 Na5 80.71(18) . . ?
 C83 C84 C89 122.1(5) . . ?
 C83 C84 C166 120.4(6) . . ?
 C85 C84 Na5 70.8(2) . . ?
 C85 C84 C83 118.6(3) . . ?
 C85 C84 C89 118.7(5) . . ?
 C85 C84 C166 119.7(6) . . ?
 C89 C84 Na5 110.7(4) . . ?
 C166 C84 Na5 129.5(5) . . ?
 Na5 C85 H85 115.0 . . ?
 C84 C85 Na5 82.1(2) . . ?
 C84 C85 H85 119.3 . . ?
 C86 C85 Na5 73.9(2) . . ?
 C86 C85 C84 121.4(3) . . ?
 C86 C85 H85 119.3 . . ?
 Na5 C86 H86 112.8 . . ?
 C85 C86 Na5 78.0(2) . . ?
 C85 C86 H86 120.1 . . ?
 C87 C86 Na5 79.5(2) . . ?
 C87 C86 C85 119.7(3) . . ?
 C87 C86 H86 120.1 . . ?
 Na5 C87 H87 114.7 . . ?
 C86 C87 Na5 72.7(2) . . ?
 C86 C87 H87 119.2 . . ?
 C86 C87 C88 121.6(3) . . ?
 C88 C87 Na5 83.60(19) . . ?
 C88 C87 H87 119.2 . . ?
 C83 C88 Na5 78.24(17) . . ?
 C83 C88 C94 120.0(3) . . ?
 C87 C88 Na5 69.88(18) . . ?
 C87 C88 C83 118.5(3) . . ?
 C87 C88 C94 121.5(3) . . ?
 C94 C88 Na5 123.19(19) . . ?
 C88 C94 H94 106.6 . . ?
 C88 C94 C95 112.6(3) . . ?
 C88 C94 C97 114.0(3) . . ?
 C95 C94 H94 106.6 . . ?
 C97 C94 H94 106.6 . . ?
 C97 C94 C95 110.1(3) . . ?
 C94 C95 H95A 109.2 . . ?
 C94 C95 H95B 109.2 . . ?
 H95A C95 H95B 107.9 . . ?
 C96 C95 C94 112.2(3) . . ?
 C96 C95 H95A 109.2 . . ?
 C96 C95 H95B 109.2 . . ?
 C95 C96 H96A 109.5 . . ?
 C95 C96 H96B 109.5 . . ?
 C95 C96 H96C 109.5 . . ?
 H96A C96 H96B 109.5 . . ?
 H96A C96 H96C 109.5 . . ?
 H96B C96 H96C 109.5 . . ?
 C94 C97 H97A 108.6 . . ?
 C94 C97 H97B 108.6 . . ?
 H97A C97 H97B 107.6 . . ?
 C98 C97 C94 114.5(3) . . ?
 C98 C97 H97A 108.6 . . ?
 C98 C97 H97B 108.6 . . ?
 C97 C98 H98A 109.5 . . ?
 C97 C98 H98B 109.5 . . ?
 C97 C98 H98C 109.5 . . ?
 H98A C98 H98B 109.5 . . ?
 H98A C98 H98C 109.5 . . ?
 H98B C98 H98C 109.5 . . ?
 Si5 C99 H99A 109.5 . . ?
 Si5 C99 H99B 109.5 . . ?
 Si5 C99 H99C 109.5 . . ?
 H99A C99 H99B 109.5 . . ?
 H99A C99 H99C 109.5 . . ?
 H99B C99 H99C 109.5 . . ?
 Si5 C100 H10G 109.5 . . ?
 Si5 C100 H10H 109.5 . . ?
 Si5 C100 H10I 109.5 . . ?
 H10G C100 H10H 109.5 . . ?
 H10G C100 H10I 109.5 . . ?
 H10H C100 H10I 109.5 . . ?
 Si5 C101 H10A 109.5 . . ?
 Si5 C101 H10B 109.5 . . ?
 Si5 C101 H10C 109.5 . . ?
 H10A C101 H10B 109.5 . . ?
 H10A C101 H10C 109.5 . . ?
 H10B C101 H10C 109.5 . . ?
 Si6 C102 H10M 109.5 . . ?
 Si6 C102 H10N 109.5 . . ?
 Si6 C102 H10O 109.5 . . ?
 H10M C102 H10N 109.5 . . ?
 H10M C102 H10O 109.5 . . ?
 H10N C102 H10O 109.5 . . ?
 Si6 C103 H10J 109.5 . . ?
 Si6 C103 H10K 109.5 . . ?
 Si6 C103 H10L 109.5 . . ?
 H10J C103 H10K 109.5 . . ?
 H10J C103 H10L 109.5 . . ?
 H10K C103 H10L 109.5 . . ?
 Si6 C104 H10D 109.5 . . ?
 Si6 C104 H10E 109.5 . . ?
 Si6 C104 H10F 109.5 . . ?
 H10D C104 H10E 109.5 . . ?
 H10D C104 H10F 109.5 . . ?
 H10E C104 H10F 109.5 . . ?
 N8 Si7 C105 110.7(5) . . ?
 N8 Si7 C106 108.2(7) . . ?
 N8 Si7 C107 118.0(5) . . ?
 C105 Si7 C106 106.8(7) . . ?
 C105 Si7 C107 105.9(6) . . ?
 C107 Si7 C106 106.6(5) . . ?
 N8 Si8 C108 111.4(5) . . ?
 N8 Si8 C109 111.8(5) . . ?
 N8 Si8 C110 116.4(5) . . ?
 C108 Si8 C109 105.0(5) . . ?
 C110 Si8 C108 107.5(7) . . ?
 C110 Si8 C109 103.8(7) . . ?
 C84 C89 H89 106.7 . . ?
 C84 C89 C90 116.6(8) . . ?
 C90 C89 H89 106.7 . . ?
 C92 C89 C84 108.2(6) . . ?
 C92 C89 H89 106.7 . . ?
 C92 C89 C90 111.3(9) . . ?
 C89 C90 H90A 108.5 . . ?
 C89 C90 H90B 108.5 . . ?
 H90A C90 H90B 107.5 . . ?
 C91 C90 C89 114.9(10) . . ?
 C91 C90 H90A 108.5 . . ?
 C91 C90 H90B 108.5 . . ?
 C90 C91 H91A 109.5 . . ?
 C90 C91 H91B 109.5 . . ?
 C90 C91 H91C 109.5 . . ?
 H91A C91 H91B 109.5 . . ?
 H91A C91 H91C 109.5 . . ?
 H91B C91 H91C 109.5 . . ?
 C89 C92 H92A 108.6 . . ?
 C89 C92 H92B 108.6 . . ?
 H92A C92 H92B 107.6 . . ?
 C93 C92 C89 114.5(8) . . ?
 C93 C92 H92A 108.6 . . ?
 C93 C92 H92B 108.6 . . ?
 C92 C93 H93A 109.5 . . ?
 C92 C93 H93B 109.5 . . ?
 C92 C93 H93C 109.5 . . ?
 H93A C93 H93B 109.5 . . ?
 H93A C93 H93C 109.5 . . ?
 H93B C93 H93C 109.5 . . ?
 Si7 C105 H10V 109.5 . . ?
 Si7 C105 H10W 109.5 . . ?
 Si7 C105 H10X 109.5 . . ?
 H10V C105 H10W 109.5 . . ?
 H10V C105 H10X 109.5 . . ?
 H10W C105 H10X 109.5 . . ?
 Si7 C106 H10Z 109.5 . . ?
 Si7 C106 H1AH 109.5 . . ?
 Si7 C106 H1AI 109.5 . . ?
 H10Z C106 H1AH 109.5 . . ?
 H10Z C106 H1AI 109.5 . . ?
 H1AH C106 H1AI 109.5 . . ?
 Si7 C107 H10Y 109.5 . . ?
 Si7 C107 H1AF 109.5 . . ?
 Si7 C107 H1AG 109.5 . . ?
 H10Y C107 H1AF 109.5 . . ?
 H10Y C107 H1AG 109.5 . . ?
 H1AF C107 H1AG 109.5 . . ?
 Si8 C108 H10P 109.5 . . ?
 Si8 C108 H10Q 109.5 . . ?
 Si8 C108 H10R 109.5 . . ?
 H10P C108 H10Q 109.5 . . ?
 H10P C108 H10R 109.5 . . ?
 H10Q C108 H10R 109.5 . . ?
 Si8 C109 H10S 109.5 . . ?
 Si8 C109 H10T 109.5 . . ?
 Si8 C109 H10U 109.5 . . ?
 H10S C109 H10T 109.5 . . ?
 H10S C109 H10U 109.5 . . ?
 H10T C109 H10U 109.5 . . ?
 Si8 C110 H11A 109.5 . . ?
 Si8 C110 H11B 109.5 . . ?
 Si8 C110 H11C 109.5 . . ?
 H11A C110 H11B 109.5 . . ?
 H11A C110 H11C 109.5 . . ?
 H11B C110 H11C 109.5 . . ?
 N8 Si7A C171 120.0(12) . . ?
 N8 Si7A C172 117.7(11) . . ?
 N8 Si7A C173 110.0(19) . . ?
 C171 Si7A C172 102.5(10) . . ?
 C171 Si7A C173 102.7(11) . . ?
 C173 Si7A C172 101.5(11) . . ?
 N8 Si8A C174 115.4(9) . . ?
 N8 Si8A C175 106.4(11) . . ?
 N8 Si8A C176 115.4(12) . . ?
 C174 Si8A C175 106.1(11) . . ?
 C176 Si8A C174 105.3(15) . . ?
 C176 Si8A C175 107.6(16) . . ?
 C84 C166 H166 109.7 . . ?
 C84 C166 C167 104.3(8) . . ?
 C84 C166 C169 112.2(8) . . ?
 C167 C166 H166 109.7 . . ?
 C169 C166 H166 109.7 . . ?
 C169 C166 C167 111.1(11) . . ?
 C166 C167 H16A 107.8 . . ?
 C166 C167 H16B 107.8 . . ?
 H16A C167 H16B 107.2 . . ?
 C168 C167 C166 117.9(13) . . ?
 C168 C167 H16A 107.8 . . ?
 C168 C167 H16B 107.8 . . ?
 C167 C168 H16C 109.5 . . ?
 C167 C168 H16D 109.5 . . ?
 C167 C168 H16E 109.5 . . ?
 H16C C168 H16D 109.5 . . ?
 H16C C168 H16E 109.5 . . ?
 H16D C168 H16E 109.5 . . ?
 C166 C169 H16F 108.7 . . ?
 C166 C169 H16G 108.7 . . ?
 H16F C169 H16G 107.6 . . ?
 C170 C169 C166 114.3(9) . . ?
 C170 C169 H16F 108.7 . . ?
 C170 C169 H16G 108.7 . . ?
 C169 C170 H17S 109.5 . . ?
 C169 C170 H17T 109.5 . . ?
 C169 C170 H17U 109.5 . . ?
 H17S C170 H17T 109.5 . . ?
 H17S C170 H17U 109.5 . . ?
 H17T C170 H17U 109.5 . . ?
 Si7A C171 H17M 109.5 . . ?
 Si7A C171 H17N 109.5 . . ?
 Si7A C171 H17O 109.5 . . ?
 H17M C171 H17N 109.5 . . ?
 H17M C171 H17O 109.5 . . ?
 H17N C171 H17O 109.5 . . ?
 Si7A C172 H17P 109.5 . . ?
 Si7A C172 H17Q 109.5 . . ?
 Si7A C172 H17R 109.5 . . ?
 H17P C172 H17Q 109.5 . . ?
 H17P C172 H17R 109.5 . . ?
 H17Q C172 H17R 109.5 . . ?
 Si7A C173 H17A 109.5 . . ?
 Si7A C173 H17B 109.5 . . ?
 Si7A C173 H17C 109.5 . . ?
 H17A C173 H17B 109.5 . . ?
 H17A C173 H17C 109.5 . . ?
 H17B C173 H17C 109.5 . . ?
 Si8A C174 H17J 109.5 . . ?
 Si8A C174 H17K 109.5 . . ?
 Si8A C174 H17L 109.5 . . ?
 H17J C174 H17K 109.5 . . ?
 H17J C174 H17L 109.5 . . ?
 H17K C174 H17L 109.5 . . ?
 Si8A C175 H17D 109.5 . . ?
 Si8A C175 H17E 109.5 . . ?
 Si8A C175 H17F 109.5 . . ?
 H17D C175 H17E 109.5 . . ?
 H17D C175 H17F 109.5 . . ?
 H17E C175 H17F 109.5 . . ?
 Si8A C176 H17G 109.5 . . ?
 Si8A C176 H17H 109.5 . . ?
 Si8A C176 H17I 109.5 . . ?
 H17G C176 H17H 109.5 . . ?
 H17G C176 H17I 109.5 . . ?
 H17H C176 H17I 109.5 . . ?
 N8 Si7B C177 113.6(13) . . ?
 N8 Si7B C178 110.1(15) . . ?
 N8 Si7B C179 113.1(14) . . ?
 C177 Si7B C178 102.2(17) . . ?
 C177 Si7B C179 106.2(17) . . ?
 C178 Si7B C179 111.0(18) . . ?
 Si7B C177 H203 109.5 . . ?
 Si7B C177 H204 109.5 . . ?
 Si7B C177 H205 109.5 . . ?
 H203 C177 H204 109.5 . . ?
 H203 C177 H205 109.5 . . ?
 H204 C177 H205 109.5 . . ?
 Si7B C178 H200 109.5 . . ?
 Si7B C178 H201 109.5 . . ?
 Si7B C178 H202 109.5 . . ?
 H200 C178 H201 109.5 . . ?
 H200 C178 H202 109.5 . . ?
 H201 C178 H202 109.5 . . ?
 Si7B C179 H206 109.5 . . ?
 Si7B C179 H207 109.5 . . ?
 Si7B C179 H208 109.5 . . ?
 H206 C179 H207 109.5 . . ?
 H206 C179 H208 109.5 . . ?
 H207 C179 H208 109.5 . . ?
 N11 Si9 C154 109.91(15) . . ?
 N11 Si9 C155 114.90(15) . . ?
 N11 Si9 C156 112.30(16) . . ?
 C154 Si9 C155 105.95(17) . . ?
 C154 Si9 C156 106.06(19) . . ?
 C155 Si9 C156 107.16(18) . . ?
 N11 Si10 C157 113.08(16) . . ?
 N11 Si10 C158 108.78(14) . . ?
 N11 Si10 C159 115.14(15) . . ?
 C157 Si10 C159 105.55(17) . . ?
 C158 Si10 C157 108.22(16) . . ?
 C158 Si10 C159 105.62(17) . . ?
 Na8 Mg3 Na7 91.54(4) . . ?
 N9 Mg3 Na7 91.50(7) . . ?
 N9 Mg3 Na8 171.04(8) . . ?
 N9 Mg3 N10 88.88(10) . . ?
 N10 Mg3 Na7 172.13(8) . . ?
 N10 Mg3 Na8 89.26(7) . . ?
 N11 Na7 Mg3 130.68(8) . . ?
 N11 Na7 C124 131.35(10) . . ?
 N11 Na7 C125 124.03(10) . . ?
 N11 Na7 C126 134.73(10) . . ?
 C124 Na7 Mg3 91.00(7) . . ?
 C125 Na7 Mg3 105.18(7) . . ?
 C125 Na7 C124 27.38(9) . . ?
 C125 Na7 C126 27.62(9) . . ?
 C126 Na7 Mg3 90.78(7) . . ?
 C126 Na7 C124 47.58(9) . . ?
 C138 Na8 Mg3 53.32(6) . . ?
 C138 Na8 C143 26.32(7) . . ?
 C139 Na8 Mg3 67.52(6) . . ?
 C139 Na8 C138 27.12(7) . . ?
 C139 Na8 C143 47.64(8) . . ?
 C140 Na8 Mg3 94.78(7) . . ?
 C140 Na8 C138 47.68(8) . . ?
 C140 Na8 C139 27.31(8) . . ?
 C140 Na8 C142 48.65(8) . . ?
 C140 Na8 C143 55.69(8) . . ?
 C141 Na8 Mg3 109.48(7) . . ?
 C141 Na8 C138 56.16(8) . . ?
 C141 Na8 C139 49.13(8) . . ?
 C141 Na8 C140 28.11(9) . . ?
 C141 Na8 C142 27.88(8) . . ?
 C141 Na8 C143 48.05(8) . . ?
 C142 Na8 Mg3 94.66(7) . . ?
 C142 Na8 C138 46.85(8) . . ?
 C142 Na8 C139 56.21(8) . . ?
 C142 Na8 C143 26.28(8) . . ?
 C143 Na8 Mg3 68.40(6) . . ?
 N12 Na8 Mg3 132.7(2) . . ?
 N12 Na8 C138 173.0(2) . . ?
 N12 Na8 C139 152.54(16) . . ?
 N12 Na8 C140 128.89(18) . . ?
 N12 Na8 C141 117.7(2) . . ?
 N12 Na8 C142 126.2(2) . . ?
 N12 Na8 C143 147.7(2) . . ?
 N12A Na8 Mg3 127.6(7) . . ?
 N12A Na8 C138 169.4(6) . . ?
 N12A Na8 C139 160.9(4) . . ?
 N12A Na8 C140 136.2(6) . . ?
 N12A Na8 C141 121.7(8) . . ?
 N12A Na8 C142 125.7(8) . . ?
 N12A Na8 C143 143.6(7) . . ?
 N11 Na9 N12 166.5(2) . . ?
 N12A Na9 N11 170.3(8) . . ?
 C111 N9 Mg3 127.1(2) . . ?
 C111 N9 C122 128.1(2) . . ?
 C122 N9 Mg3 104.72(17) . . ?
 C113 N10 Mg3 126.99(19) . . ?
 C113 N10 C138 127.3(2) . . ?
 C138 N10 Mg3 104.95(17) . . ?
 Si9 N11 Si10 122.06(15) . . ?
 Si9 N11 Na7 113.95(13) . . ?
 Si9 N11 Na9 111.90(13) . . ?
 Si10 N11 Na7 112.26(13) . . ?
 Si10 N11 Na9 105.91(13) . . ?
 Na9 N11 Na7 83.86(10) . . ?
 N9 C111 C112 121.9(3) . . ?
 N9 C111 C114 125.6(3) . . ?
 C112 C111 C114 112.5(2) . . ?
 C111 C112 H112 113.3 . . ?
 C113 C112 C111 133.5(3) . . ?
 C113 C112 H112 113.3 . . ?
 N10 C113 C112 121.6(3) . . ?
 N10 C113 C118 125.4(3) . . ?
 C112 C113 C118 112.8(2) . . ?
 C115 C114 C111 116.6(3) . . ?
 C115 C114 C116 106.9(3) . . ?
 C115 C114 C117 105.9(3) . . ?
 C116 C114 C111 107.4(3) . . ?
 C117 C114 C111 110.5(3) . . ?
 C117 C114 C116 109.5(3) . . ?
 C114 C115 H11J 109.5 . . ?
 C114 C115 H11K 109.5 . . ?
 C114 C115 H11L 109.5 . . ?
 H11J C115 H11K 109.5 . . ?
 H11J C115 H11L 109.5 . . ?
 H11K C115 H11L 109.5 . . ?
 C114 C116 H11M 109.5 . . ?
 C114 C116 H11N 109.5 . . ?
 C114 C116 H11O 109.5 . . ?
 H11M C116 H11N 109.5 . . ?
 H11M C116 H11O 109.5 . . ?
 H11N C116 H11O 109.5 . . ?
 C114 C117 H11P 109.5 . . ?
 C114 C117 H11Q 109.5 . . ?
 C114 C117 H11R 109.5 . . ?
 H11P C117 H11Q 109.5 . . ?
 H11P C117 H11R 109.5 . . ?
 H11Q C117 H11R 109.5 . . ?
 C119 C118 C113 117.0(2) . . ?
 C119 C118 C120 106.0(3) . . ?
 C119 C118 C121 107.0(3) . . ?
 C120 C118 C113 110.4(3) . . ?
 C121 C118 C113 107.4(2) . . ?
 C121 C118 C120 108.8(3) . . ?
 C118 C119 H11G 109.5 . . ?
 C118 C119 H11H 109.5 . . ?
 C118 C119 H11I 109.5 . . ?
 H11G C119 H11H 109.5 . . ?
 H11G C119 H11I 109.5 . . ?
 H11H C119 H11I 109.5 . . ?
 C118 C120 H12F 109.5 . . ?
 C118 C120 H12G 109.5 . . ?
 C118 C120 H12H 109.5 . . ?
 H12F C120 H12G 109.5 . . ?
 H12F C120 H12H 109.5 . . ?
 H12G C120 H12H 109.5 . . ?
 C118 C121 H12C 109.5 . . ?
 C118 C121 H12D 109.5 . . ?
 C118 C121 H12E 109.5 . . ?
 H12C C121 H12D 109.5 . . ?
 H12C C121 H12E 109.5 . . ?
 H12D C121 H12E 109.5 . . ?
 C123 C122 N9 118.4(3) . . ?
 C127 C122 N9 120.3(3) . . ?
 C127 C122 C123 120.5(3) . . ?
 C122 C123 C128 120.6(3) . . ?
 C124 C123 C122 118.7(3) . . ?
 C124 C123 C128 120.6(3) . . ?
 Na7 C124 H124 114.9 . . ?
 C123 C124 Na7 85.10(19) . . ?
 C123 C124 H124 119.4 . . ?
 C125 C124 Na7 70.86(19) . . ?
 C125 C124 C123 121.2(3) . . ?
 C125 C124 H124 119.4 . . ?
 Na7 C125 H125 108.1 . . ?
 C124 C125 Na7 81.8(2) . . ?
 C124 C125 H125 120.4 . . ?
 C124 C125 C126 119.3(3) . . ?
 C126 C125 Na7 80.2(2) . . ?
 C126 C125 H125 120.4 . . ?
 Na7 C126 H126 113.5 . . ?
 C125 C126 Na7 72.22(19) . . ?
 C125 C126 H126 119.0 . . ?
 C127 C126 Na7 85.32(18) . . ?
 C127 C126 C125 121.9(3) . . ?
 C127 C126 H126 119.0 . . ?
 C122 C127 C133 121.1(3) . . ?
 C126 C127 C122 118.3(3) . . ?
 C126 C127 C133 120.4(3) . . ?
 C123 C128 H128 106.3 . . ?
 C123 C128 C129 113.0(2) . . ?
 C123 C128 C131 112.0(3) . . ?
 C129 C128 H128 106.3 . . ?
 C129 C128 C131 112.2(3) . . ?
 C131 C128 H128 106.3 . . ?
 C128 C129 H12A 108.5 . . ?
 C128 C129 H12B 108.5 . . ?
 H12A C129 H12B 107.5 . . ?
 C130 C129 C128 115.0(3) . . ?
 C130 C129 H12A 108.5 . . ?
 C130 C129 H12B 108.5 . . ?
 C129 C130 H13E 109.5 . . ?
 C129 C130 H13F 109.5 . . ?
 C129 C130 H13G 109.5 . . ?
 H13E C130 H13F 109.5 . . ?
 H13E C130 H13G 109.5 . . ?
 H13F C130 H13G 109.5 . . ?
 C128 C131 H13C 108.9 . . ?
 C128 C131 H13D 108.9 . . ?
 H13C C131 H13D 107.7 . . ?
 C132 C131 C128 113.2(3) . . ?
 C132 C131 H13C 108.9 . . ?
 C132 C131 H13D 108.9 . . ?
 C131 C132 H13H 109.5 . . ?
 C131 C132 H13I 109.5 . . ?
 C131 C132 H13J 109.5 . . ?
 H13H C132 H13I 109.5 . . ?
 H13H C132 H13J 109.5 . . ?
 H13I C132 H13J 109.5 . . ?
 C127 C133 H133 106.3 . . ?
 C127 C133 C134 115.0(3) . . ?
 C127 C133 C136 110.0(3) . . ?
 C134 C133 H133 106.3 . . ?
 C134 C133 C136 112.2(3) . . ?
 C136 C133 H133 106.3 . . ?
 C133 C134 H13A 108.0 . . ?
 C133 C134 H13B 108.0 . . ?
 H13A C134 H13B 107.2 . . ?
 C135 C134 C133 117.2(3) . . ?
 C135 C134 H13A 108.0 . . ?
 C135 C134 H13B 108.0 . . ?
 C134 C135 H13P 109.5 . . ?
 C134 C135 H13Q 109.5 . . ?
 C134 C135 H13R 109.5 . . ?
 H13P C135 H13Q 109.5 . . ?
 H13P C135 H13R 109.5 . . ?
 H13Q C135 H13R 109.5 . . ?
 C133 C136 H13K 108.9 . . ?
 C133 C136 H13L 108.9 . . ?
 H13K C136 H13L 107.7 . . ?
 C137 C136 C133 113.5(3) . . ?
 C137 C136 H13K 108.9 . . ?
 C137 C136 H13L 108.9 . . ?
 C136 C137 H13M 109.5 . . ?
 C136 C137 H13N 109.5 . . ?
 C136 C137 H13O 109.5 . . ?
 H13M C137 H13N 109.5 . . ?
 H13M C137 H13O 109.5 . . ?
 H13N C137 H13O 109.5 . . ?
 N10 C138 Na8 112.44(17) . . ?
 N10 C138 C139 119.7(2) . . ?
 C139 C138 Na8 72.43(16) . . ?
 C143 C138 Na8 77.21(16) . . ?
 C143 C138 N10 119.2(2) . . ?
 C143 C138 C139 120.2(3) . . ?
 C138 C139 Na8 80.45(16) . . ?
 C138 C139 C144 121.6(3) . . ?
 C140 C139 Na8 70.76(16) . . ?
 C140 C139 C138 117.9(3) . . ?
 C140 C139 C144 120.5(3) . . ?
 C144 C139 Na8 119.65(19) . . ?
 Na8 C140 H140 114.4 . . ?
 C139 C140 Na8 81.93(17) . . ?
 C139 C140 H140 118.8 . . ?
 C141 C140 Na8 75.05(18) . . ?
 C141 C140 C139 122.4(3) . . ?
 C141 C140 H140 118.8 . . ?
 Na8 C141 H141 112.2 . . ?
 C140 C141 Na8 76.85(18) . . ?
 C140 C141 H141 120.5 . . ?
 C140 C141 C142 119.0(3) . . ?
 C142 C141 Na8 81.01(18) . . ?
 C142 C141 H141 120.5 . . ?
 Na8 C142 H142 117.3 . . ?
 C141 C142 Na8 71.11(17) . . ?
 C141 C142 H142 119.3 . . ?
 C143 C142 Na8 82.88(18) . . ?
 C143 C142 C141 121.5(3) . . ?
 C143 C142 H142 119.3 . . ?
 C138 C143 Na8 76.47(16) . . ?
 C138 C143 C149 120.5(3) . . ?
 C142 C143 Na8 70.83(17) . . ?
 C142 C143 C138 118.9(3) . . ?
 C142 C143 C149 120.6(3) . . ?
 C149 C143 Na8 126.24(18) . . ?
 C139 C144 H144 106.7 . . ?
 C139 C144 C145 113.3(3) . . ?
 C139 C144 C147 111.1(3) . . ?
 C145 C144 H144 106.7 . . ?
 C147 C144 H144 106.7 . . ?
 C147 C144 C145 111.9(3) . . ?
 C144 C145 H14A 108.1 . . ?
 C144 C145 H14B 108.1 . . ?
 H14A C145 H14B 107.3 . . ?
 C146 C145 C144 116.9(3) . . ?
 C146 C145 H14A 108.1 . . ?
 C146 C145 H14B 108.1 . . ?
 C145 C146 H14E 109.5 . . ?
 C145 C146 H14F 109.5 . . ?
 C145 C146 H14G 109.5 . . ?
 H14E C146 H14F 109.5 . . ?
 H14E C146 H14G 109.5 . . ?
 H14F C146 H14G 109.5 . . ?
 C144 C147 H14C 108.7 . . ?
 C144 C147 H14D 108.7 . . ?
 H14C C147 H14D 107.6 . . ?
 C148 C147 C144 114.4(3) . . ?
 C148 C147 H14C 108.7 . . ?
 C148 C147 H14D 108.7 . . ?
 C147 C148 H14H 109.5 . . ?
 C147 C148 H14I 109.5 . . ?
 C147 C148 H14J 109.5 . . ?
 H14H C148 H14I 109.5 . . ?
 H14H C148 H14J 109.5 . . ?
 H14I C148 H14J 109.5 . . ?
 C143 C149 H149 106.3 . . ?
 C143 C149 C150 113.2(2) . . ?
 C143 C149 C152 112.1(2) . . ?
 C150 C149 H149 106.3 . . ?
 C150 C149 C152 112.0(2) . . ?
 C152 C149 H149 106.3 . . ?
 C149 C150 H15A 108.3 . . ?
 C149 C150 H15B 108.3 . . ?
 H15A C150 H15B 107.4 . . ?
 C151 C150 C149 116.0(3) . . ?
 C151 C150 H15A 108.3 . . ?
 C151 C150 H15B 108.3 . . ?
 C150 C151 H15H 109.5 . . ?
 C150 C151 H15I 109.5 . . ?
 C150 C151 H15J 109.5 . . ?
 H15H C151 H15I 109.5 . . ?
 H15H C151 H15J 109.5 . . ?
 H15I C151 H15J 109.5 . . ?
 C149 C152 H15C 108.9 . . ?
 C149 C152 H15D 108.9 . . ?
 H15C C152 H15D 107.7 . . ?
 C153 C152 C149 113.3(3) . . ?
 C153 C152 H15C 108.9 . . ?
 C153 C152 H15D 108.9 . . ?
 C152 C153 H15K 109.5 . . ?
 C152 C153 H15L 109.5 . . ?
 C152 C153 H15M 109.5 . . ?
 H15K C153 H15L 109.5 . . ?
 H15K C153 H15M 109.5 . . ?
 H15L C153 H15M 109.5 . . ?
 Si9 C154 H15T 109.5 . . ?
 Si9 C154 H15U 109.5 . . ?
 Si9 C154 H15V 109.5 . . ?
 H15T C154 H15U 109.5 . . ?
 H15T C154 H15V 109.5 . . ?
 H15U C154 H15V 109.5 . . ?
 Si9 C155 H15N 109.5 . . ?
 Si9 C155 H15O 109.5 . . ?
 Si9 C155 H15P 109.5 . . ?
 H15N C155 H15O 109.5 . . ?
 H15N C155 H15P 109.5 . . ?
 H15O C155 H15P 109.5 . . ?
 Si9 C156 H15Z 109.5 . . ?
 Si9 C156 H1AB 109.5 . . ?
 Si9 C156 H1AC 109.5 . . ?
 H15Z C156 H1AB 109.5 . . ?
 H15Z C156 H1AC 109.5 . . ?
 H1AB C156 H1AC 109.5 . . ?
 Si10 C157 H15W 109.5 . . ?
 Si10 C157 H15X 109.5 . . ?
 Si10 C157 H15Y 109.5 . . ?
 H15W C157 H15X 109.5 . . ?
 H15W C157 H15Y 109.5 . . ?
 H15X C157 H15Y 109.5 . . ?
 Si10 C158 H15E 109.5 . . ?
 Si10 C158 H15F 109.5 . . ?
 Si10 C158 H15G 109.5 . . ?
 H15E C158 H15F 109.5 . . ?
 H15E C158 H15G 109.5 . . ?
 H15F C158 H15G 109.5 . . ?
 Si10 C159 H15Q 109.5 . . ?
 Si10 C159 H15R 109.5 . . ?
 Si10 C159 H15S 109.5 . . ?
 H15Q C159 H15R 109.5 . . ?
 H15Q C159 H15S 109.5 . . ?
 H15R C159 H15S 109.5 . . ?
 N12 Si11 C160 114.9(4) . . ?
 N12 Si11 C161 109.2(3) . . ?
 N12 Si11 C162 113.7(4) . . ?
 C161 Si11 C160 106.6(4) . . ?
 C161 Si11 C162 106.2(4) . . ?
 C162 Si11 C160 105.7(4) . . ?
 N12 Si12 C163 110.7(3) . . ?
 N12 Si12 C164 112.7(5) . . ?
 N12 Si12 C165 113.3(4) . . ?
 C163 Si12 C164 106.1(3) . . ?
 C163 Si12 C165 104.0(3) . . ?
 C164 Si12 C165 109.3(4) . . ?
 Na8 N12 Na9 85.3(2) . . ?
 Si11 N12 Na8 113.2(4) . . ?
 Si11 N12 Na9 105.9(3) . . ?
 Si12 N12 Na8 108.1(3) . . ?
 Si12 N12 Na9 112.5(4) . . ?
 Si12 N12 Si11 124.9(4) . . ?
 Si11 C160 H16W 109.5 . . ?
 Si11 C160 H16X 109.5 . . ?
 Si11 C160 H16Y 109.5 . . ?
 H16W C160 H16X 109.5 . . ?
 H16W C160 H16Y 109.5 . . ?
 H16X C160 H16Y 109.5 . . ?
 Si11 C161 H16N 109.5 . . ?
 Si11 C161 H16O 109.5 . . ?
 Si11 C161 H16P 109.5 . . ?
 H16N C161 H16O 109.5 . . ?
 H16N C161 H16P 109.5 . . ?
 H16O C161 H16P 109.5 . . ?
 Si11 C162 H16Q 109.5 . . ?
 Si11 C162 H16R 109.5 . . ?
 Si11 C162 H16S 109.5 . . ?
 H16Q C162 H16R 109.5 . . ?
 H16Q C162 H16S 109.5 . . ?
 H16R C162 H16S 109.5 . . ?
 Si12 C163 H16H 109.5 . . ?
 Si12 C163 H16I 109.5 . . ?
 Si12 C163 H16J 109.5 . . ?
 H16H C163 H16I 109.5 . . ?
 H16H C163 H16J 109.5 . . ?
 H16I C163 H16J 109.5 . . ?
 Si12 C164 H16K 109.5 . . ?
 Si12 C164 H16L 109.5 . . ?
 Si12 C164 H16M 109.5 . . ?
 H16K C164 H16L 109.5 . . ?
 H16K C164 H16M 109.5 . . ?
 H16L C164 H16M 109.5 . . ?
 Si12 C165 H16T 109.5 . . ?
 Si12 C165 H16U 109.5 . . ?
 Si12 C165 H16V 109.5 . . ?
 H16T C165 H16U 109.5 . . ?
 H16T C165 H16V 109.5 . . ?
 H16U C165 H16V 109.5 . . ?
 N12A Si13 C183 108.7(11) . . ?
 N12A Si13 C184 112.4(13) . . ?
 N12A Si13 C185 114.4(15) . . ?
 C183 Si13 C185 110.1(14) . . ?
 C184 Si13 C183 106.6(11) . . ?
 C184 Si13 C185 104.3(13) . . ?
 N12A Si14 C180 110.0(12) . . ?
 N12A Si14 C181 111.2(17) . . ?
 N12A Si14 C182 116.9(12) . . ?
 C180 Si14 C181 105.2(12) . . ?
 C180 Si14 C182 104.4(12) . . ?
 C182 Si14 C181 108.2(14) . . ?
 Na9 N12A Na8 87.1(8) . . ?
 Si13 N12A Na8 116.3(14) . . ?
 Si13 N12A Na9 105.1(13) . . ?
 Si14 N12A Na8 107.4(12) . . ?
 Si14 N12A Na9 111.4(15) . . ?
 Si14 N12A Si13 123.4(13) . . ?
 Si14 C180 H18Q 109.5 . . ?
 Si14 C180 H18R 109.5 . . ?
 Si14 C180 H18S 109.5 . . ?
 H18Q C180 H18R 109.5 . . ?
 H18Q C180 H18S 109.5 . . ?
 H18R C180 H18S 109.5 . . ?
 Si14 C181 H18N 109.5 . . ?
 Si14 C181 H18O 109.5 . . ?
 Si14 C181 H18P 109.5 . . ?
 H18N C181 H18O 109.5 . . ?
 H18N C181 H18P 109.5 . . ?
 H18O C181 H18P 109.5 . . ?
 Si14 C182 H18K 109.5 . . ?
 Si14 C182 H18L 109.5 . . ?
 Si14 C182 H18M 109.5 . . ?
 H18K C182 H18L 109.5 . . ?
 H18K C182 H18M 109.5 . . ?
 H18L C182 H18M 109.5 . . ?
 Si13 C183 H18B 109.5 . . ?
 Si13 C183 H18C 109.5 . . ?
 Si13 C183 H18D 109.5 . . ?
 H18B C183 H18C 109.5 . . ?
 H18B C183 H18D 109.5 . . ?
 H18C C183 H18D 109.5 . . ?
 Si13 C184 H18H 109.5 . . ?
 Si13 C184 H18I 109.5 . . ?
 Si13 C184 H18J 109.5 . . ?
 H18H C184 H18I 109.5 . . ?
 H18H C184 H18J 109.5 . . ?
 H18I C184 H18J 109.5 . . ?
 Si13 C185 H18E 109.5 . . ?
 Si13 C185 H18F 109.5 . . ?
 Si13 C185 H18G 109.5 . . ?
 H18E C185 H18F 109.5 . . ?
 H18E C185 H18G 109.5 . . ?
 H18F C185 H18G 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N1 C1 C2 -1.6(4) . . . . ?
 Mg1 N1 C1 C4 175.4(2) . . . . ?
 Mg1 N1 C12 C13 92.3(3) . . . . ?
 Mg1 N1 C12 C17 -75.9(3) . . . . ?
 Mg1 N2 C3 C2 -0.4(4) . . . . ?
 Mg1 N2 C3 C8 176.2(2) . . . . ?
 Mg1 N2 C28 Na2 7.9(2) . . . . ?
 Mg1 N2 C28 C29 -77.2(3) . . . . ?
 Mg1 N2 C28 C33 93.0(3) . . . . ?
 Na1 C13 C14 C15 -68.1(5) . . . . ?
 Na1 C13 C18 C19 -108.2(5) . . . . ?
 Na1 C13 C18 C21 19.6(8) . . . . ?
 Na1 C13 C18A C19A -125.4(10) . . . . ?
 Na1 C13 C18A C21A 1.2(17) . . . . ?
 Na1 C14 C15 C16 -72.9(4) . . . . ?
 Na1 C15 C16 C17 -69.5(3) . . . . ?
 Na1 C16 C17 C12 -64.4(3) . . . . ?
 Na1 C16 C17 C23 110.0(4) . . . . ?
 Na1 C16 C17 C23A 134.5(6) . . . . ?
 Na2 C28 C29 C30 63.1(2) . . . . ?
 Na2 C28 C29 C34 -117.9(3) . . . . ?
 Na2 C28 C33 C32 -63.5(3) . . . . ?
 Na2 C28 C33 C39 116.2(3) . . . . ?
 Na2 C29 C30 C31 66.2(3) . . . . ?
 Na2 C29 C34 C35 38.6(3) . . . . ?
 Na2 C29 C34 C37 166.7(2) . . . . ?
 Na2 C30 C31 C32 67.8(3) . . . . ?
 Na2 C31 C32 C33 68.5(3) . . . . ?
 Na2 C32 C33 C28 67.1(3) . . . . ?
 Na2 C32 C33 C39 -112.6(3) . . . . ?
 Na2 C33 C39 C40 -0.9(4) . . . . ?
 Na2 C33 C39 C42 -128.5(2) . . . . ?
 N1 C1 C2 C3 0.9(6) . . . . ?
 N1 C1 C4 C5 5.5(5) . . . . ?
 N1 C1 C4 C6 127.8(3) . . . . ?
 N1 C1 C4 C7 -114.2(3) . . . . ?
 N1 C12 C13 Na1 -107.6(2) . . . . ?
 N1 C12 C13 C14 -168.7(4) . . . . ?
 N1 C12 C13 C18 7.8(6) . . . . ?
 N1 C12 C13 C18A 23.7(8) . . . . ?
 N1 C12 C17 C16 169.3(3) . . . . ?
 N1 C12 C17 C23 -5.0(5) . . . . ?
 N1 C12 C17 C23A -29.3(6) . . . . ?
 N2 C3 C8 C9 4.7(5) . . . . ?
 N2 C3 C8 C10 -115.7(3) . . . . ?
 N2 C3 C8 C11 126.1(3) . . . . ?
 N2 C28 C29 Na2 110.2(2) . . . . ?
 N2 C28 C29 C30 173.3(3) . . . . ?
 N2 C28 C29 C34 -7.6(4) . . . . ?
 N2 C28 C33 Na2 -110.2(2) . . . . ?
 N2 C28 C33 C32 -173.7(3) . . . . ?
 N2 C28 C33 C39 6.0(4) . . . . ?
 C1 N1 C12 C13 -77.1(4) . . . . ?
 C1 N1 C12 C17 114.6(3) . . . . ?
 C1 C2 C3 N2 0.2(6) . . . . ?
 C1 C2 C3 C8 -176.8(3) . . . . ?
 C2 C1 C4 C5 -177.3(3) . . . . ?
 C2 C1 C4 C6 -55.0(4) . . . . ?
 C2 C1 C4 C7 63.0(4) . . . . ?
 C2 C3 C8 C9 -178.4(3) . . . . ?
 C2 C3 C8 C10 61.2(3) . . . . ?
 C2 C3 C8 C11 -57.0(4) . . . . ?
 C3 N2 C28 Na2 -161.5(2) . . . . ?
 C3 N2 C28 C29 113.4(3) . . . . ?
 C3 N2 C28 C33 -76.4(4) . . . . ?
 C4 C1 C2 C3 -176.5(3) . . . . ?
 C12 N1 C1 C2 165.5(3) . . . . ?
 C12 N1 C1 C4 -17.6(5) . . . . ?
 C12 C13 C14 Na1 68.0(3) . . . . ?
 C12 C13 C14 C15 -0.1(7) . . . . ?
 C12 C13 C18 C19 155.2(5) . . . . ?
 C12 C13 C18 C21 -77.0(8) . . . . ?
 C12 C13 C18A C19A 131.9(12) . . . . ?
 C12 C13 C18A C21A -101.5(12) . . . . ?
 C12 C17 C23 C24 -73.8(6) . . . . ?
 C12 C17 C23 C26 155.2(5) . . . . ?
 C12 C17 C23A C24A -119.9(9) . . . . ?
 C12 C17 C23A C26A 116.3(10) . . . . ?
 C13 C12 C17 C16 1.2(5) . . . . ?
 C13 C12 C17 C23 -173.1(4) . . . . ?
 C13 C12 C17 C23A 162.7(6) . . . . ?
 C13 C14 C15 Na1 72.9(5) . . . . ?
 C13 C14 C15 C16 0.0(8) . . . . ?
 C13 C18 C19 C20 -57.8(8) . . . . ?
 C13 C18 C21 C22 151.8(7) . . . . ?
 C13 C18A C19A C20A 84.2(18) . . . . ?
 C13 C18A C21A C22A 163.9(14) . . . . ?
 C14 C13 C18 C19 -28.5(8) . . . . ?
 C14 C13 C18 C21 99.3(8) . . . . ?
 C14 C13 C18A C19A -34.9(17) . . . . ?
 C14 C13 C18A C21A 91.7(13) . . . . ?
 C14 C15 C16 Na1 70.4(4) . . . . ?
 C14 C15 C16 C17 0.8(7) . . . . ?
 C15 C16 C17 C12 -1.4(5) . . . . ?
 C15 C16 C17 C23 173.1(4) . . . . ?
 C15 C16 C17 C23A -162.4(6) . . . . ?
 C16 C17 C23 C24 111.9(5) . . . . ?
 C16 C17 C23 C26 -19.0(7) . . . . ?
 C16 C17 C23A C24A 41.2(11) . . . . ?
 C16 C17 C23A C26A -82.6(10) . . . . ?
 C17 C12 C13 Na1 60.6(3) . . . . ?
 C17 C12 C13 C14 -0.4(5) . . . . ?
 C17 C12 C13 C18 176.0(4) . . . . ?
 C17 C12 C13 C18A -168.1(7) . . . . ?
 C17 C23 C24 C25 -70.9(7) . . . . ?
 C17 C23 C26 C27 -178.8(5) . . . . ?
 C17 C23A C24A C25A 165.5(10) . . . . ?
 C17 C23A C26A C27A 84.3(15) . . . . ?
 C28 N2 C3 C2 166.7(3) . . . . ?
 C28 N2 C3 C8 -16.7(5) . . . . ?
 C28 C29 C30 Na2 -67.0(3) . . . . ?
 C28 C29 C30 C31 -0.8(5) . . . . ?
 C28 C29 C34 C35 134.3(3) . . . . ?
 C28 C29 C34 C37 -97.6(4) . . . . ?
 C28 C33 C39 C40 -95.3(4) . . . . ?
 C28 C33 C39 C42 137.1(3) . . . . ?
 C29 C28 C33 Na2 59.9(3) . . . . ?
 C29 C28 C33 C32 -3.6(4) . . . . ?
 C29 C28 C33 C39 176.1(3) . . . . ?
 C29 C30 C31 Na2 -69.1(3) . . . . ?
 C29 C30 C31 C32 -1.3(5) . . . . ?
 C29 C34 C35 C36 -176.4(3) . . . . ?
 C29 C34 C37 C38 -63.2(4) . . . . ?
 C30 C29 C34 C35 -46.7(4) . . . . ?
 C30 C29 C34 C37 81.4(4) . . . . ?
 C30 C31 C32 Na2 -67.6(3) . . . . ?
 C30 C31 C32 C33 0.9(5) . . . . ?
 C31 C32 C33 Na2 -65.6(3) . . . . ?
 C31 C32 C33 C28 1.5(5) . . . . ?
 C31 C32 C33 C39 -178.2(3) . . . . ?
 C32 C33 C39 C40 84.4(4) . . . . ?
 C32 C33 C39 C42 -43.2(4) . . . . ?
 C33 C28 C29 Na2 -59.9(3) . . . . ?
 C33 C28 C29 C30 3.2(4) . . . . ?
 C33 C28 C29 C34 -177.7(3) . . . . ?
 C33 C39 C40 C41 -72.2(4) . . . . ?
 C33 C39 C42 C43 -172.5(3) . . . . ?
 C34 C29 C30 Na2 113.9(3) . . . . ?
 C34 C29 C30 C31 -179.9(3) . . . . ?
 C35 C34 C37 C38 64.3(4) . . . . ?
 C37 C34 C35 C36 55.5(4) . . . . ?
 C40 C39 C42 C43 60.3(4) . . . . ?
 C42 C39 C40 C41 55.0(4) . . . . ?
 C44 Si1 N3 Si2 175.7(2) . . . . ?
 C44 Si1 N3 Na1 37.4(2) . . . . ?
 C44 Si1 N3 Na3 -53.3(2) . . . . ?
 C45 Si1 N3 Si2 56.9(3) . . . . ?
 C45 Si1 N3 Na1 -81.34(19) . . . . ?
 C45 Si1 N3 Na3 -172.11(15) . . . . ?
 C46 Si1 N3 Si2 -65.8(3) . . . . ?
 C46 Si1 N3 Na1 155.89(15) . . . . ?
 C46 Si1 N3 Na3 65.12(17) . . . . ?
 C47 Si2 N3 Si1 -141.2(2) . . . . ?
 C47 Si2 N3 Na1 0.28(19) . . . . ?
 C47 Si2 N3 Na3 88.22(17) . . . . ?
 C48 Si2 N3 Si1 -19.4(3) . . . . ?
 C48 Si2 N3 Na1 122.1(2) . . . . ?
 C48 Si2 N3 Na3 -149.94(19) . . . . ?
 C49 Si2 N3 Si1 103.1(2) . . . . ?
 C49 Si2 N3 Na1 -115.44(18) . . . . ?
 C49 Si2 N3 Na3 -27.5(2) . . . . ?
 C50 Si3 N4 Si4 174.70(19) . . . . ?
 C50 Si3 N4 Na2 -47.60(19) . . . . ?
 C50 Si3 N4 Na3 41.03(18) . . . . ?
 C51 Si3 N4 Si4 56.3(2) . . . . ?
 C51 Si3 N4 Na2 -166.04(15) . . . . ?
 C51 Si3 N4 Na3 -77.41(17) . . . . ?
 C52 Si3 N4 Si4 -66.4(2) . . . . ?
 C52 Si3 N4 Na2 71.3(2) . . . . ?
 C52 Si3 N4 Na3 159.93(15) . . . . ?
 C53 Si4 N4 Si3 -79.4(2) . . . . ?
 C53 Si4 N4 Na2 140.70(16) . . . . ?
 C53 Si4 N4 Na3 50.9(2) . . . . ?
 C54 Si4 N4 Si3 42.3(2) . . . . ?
 C54 Si4 N4 Na2 -97.51(17) . . . . ?
 C54 Si4 N4 Na3 172.69(15) . . . . ?
 C55 Si4 N4 Si3 160.9(2) . . . . ?
 C55 Si4 N4 Na2 21.01(19) . . . . ?
 C55 Si4 N4 Na3 -68.79(19) . . . . ?
 C18 C13 C14 Na1 -108.5(5) . . . . ?
 C18 C13 C14 C15 -176.7(5) . . . . ?
 C19 C18 C21 C22 -79.0(9) . . . . ?
 C21 C18 C19 C20 171.7(7) . . . . ?
 C24 C23 C26 C27 50.6(8) . . . . ?
 C26 C23 C24 C25 62.2(8) . . . . ?
 C18A C13 C14 Na1 -125.3(8) . . . . ?
 C18A C13 C14 C15 166.6(9) . . . . ?
 C19A C18A C21A C22A -65(2) . . . . ?
 C21A C18A C19A C20A -37(2) . . . . ?
 C24A C23A C26A C27A -37.9(17) . . . . ?
 C26A C23A C24A C25A -71.7(15) . . . . ?
 Mg2 N5 C56 C57 -0.2(4) . . . . ?
 Mg2 N5 C56 C59 -176.3(2) . . . . ?
 Mg2 N5 C67 Na4 -1.3(2) . . . . ?
 Mg2 N5 C67 C68 -92.3(3) . . . . ?
 Mg2 N5 C67 C72 77.4(3) . . . . ?
 Mg2 N6 C58 C57 2.2(4) . . . . ?
 Mg2 N6 C58 C63 -174.3(2) . . . . ?
 Mg2 N6 C83 C84 76.8(3) . . . . ?
 Mg2 N6 C83 C88 -92.9(3) . . . . ?
 Na4 C67 C68 C69 59.1(3) . . . . ?
 Na4 C67 C68 C73 -120.9(3) . . . . ?
 Na4 C67 C72 C71 -64.0(2) . . . . ?
 Na4 C67 C72 C78 115.0(3) . . . . ?
 Na4 C69 C70 C71 66.2(3) . . . . ?
 Na4 C70 C71 C72 72.6(3) . . . . ?
 Na4 C71 C72 C67 71.4(3) . . . . ?
 Na4 C71 C72 C78 -107.6(3) . . . . ?
 Na4 C72 C78 C79 -164.4(2) . . . . ?
 Na4 C72 C78 C81 -35.9(3) . . . . ?
 Na5 N8 Si7 C105 134.5(5) . . . . ?
 Na5 N8 Si7 C106 17.9(6) . . . . ?
 Na5 N8 Si7 C107 -103.2(6) . . . . ?
 Na5 N8 Si8 C108 -133.8(4) . . . . ?
 Na5 N8 Si8 C109 -16.6(6) . . . . ?
 Na5 N8 Si8 C110 102.4(8) . . . . ?
 Na5 N8 Si7A C171 -127.3(11) . . . . ?
 Na5 N8 Si7A C172 106.9(11) . . . . ?
 Na5 N8 Si7A C173 -8.6(10) . . . . ?
 Na5 N8 Si8A C174 -151.3(9) . . . . ?
 Na5 N8 Si8A C175 -33.9(15) . . . . ?
 Na5 N8 Si8A C176 85.4(16) . . . . ?
 Na5 N8 Si7B C177 171.6(15) . . . . ?
 Na5 N8 Si7B C178 -74.4(16) . . . . ?
 Na5 N8 Si7B C179 50.5(18) . . . . ?
 Na5 C84 C85 C86 -65.7(3) . . . . ?
 Na5 C84 C89 C90 -54.5(10) . . . . ?
 Na5 C84 C89 C92 179.1(6) . . . . ?
 Na5 C84 C166 C167 -19.1(12) . . . . ?
 Na5 C84 C166 C169 -139.4(8) . . . . ?
 Na5 C85 C86 C87 -70.4(3) . . . . ?
 Na5 C86 C87 C88 -70.8(3) . . . . ?
 Na5 C87 C88 C83 -63.5(3) . . . . ?
 Na5 C87 C88 C94 117.3(3) . . . . ?
 Na5 C88 C94 C95 -15.6(3) . . . . ?
 Na5 C88 C94 C97 110.7(3) . . . . ?
 Na6 N8 Si7 C105 44.8(6) . . . . ?
 Na6 N8 Si7 C106 -71.9(6) . . . . ?
 Na6 N8 Si7 C107 167.0(5) . . . . ?
 Na6 N8 Si8 C108 -45.3(4) . . . . ?
 Na6 N8 Si8 C109 71.9(6) . . . . ?
 Na6 N8 Si8 C110 -169.1(7) . . . . ?
 Na6 N8 Si7A C171 145.6(10) . . . . ?
 Na6 N8 Si7A C172 19.8(12) . . . . ?
 Na6 N8 Si7A C173 -95.7(10) . . . . ?
 Na6 N8 Si8A C174 -55.9(10) . . . . ?
 Na6 N8 Si8A C175 61.6(13) . . . . ?
 Na6 N8 Si8A C176 -179.2(15) . . . . ?
 Na6 N8 Si7B C177 82.5(17) . . . . ?
 Na6 N8 Si7B C178 -163.5(14) . . . . ?
 Na6 N8 Si7B C179 -38.7(18) . . . . ?
 N5 C56 C57 C58 -0.4(5) . . . . ?
 N5 C56 C59 C60 -9.1(5) . . . . ?
 N5 C56 C59 C61 110.6(3) . . . . ?
 N5 C56 C59 C62 -131.8(3) . . . . ?
 N5 C67 C68 C69 170.7(3) . . . . ?
 N5 C67 C68 C73 -9.3(4) . . . . ?
 N5 C67 C72 Na4 -106.5(2) . . . . ?
 N5 C67 C72 C71 -170.4(3) . . . . ?
 N5 C67 C72 C78 8.6(4) . . . . ?
 N6 C58 C63 C64 -5.1(5) . . . . ?
 N6 C58 C63 C65 -127.3(3) . . . . ?
 N6 C58 C63 C66 114.6(3) . . . . ?
 N6 C83 C84 Na5 -108.8(3) . . . . ?
 N6 C83 C84 C85 -170.8(3) . . . . ?
 N6 C83 C84 C89 -0.1(6) . . . . ?
 N6 C83 C84 C166 21.9(6) . . . . ?
 N6 C83 C88 Na5 110.2(2) . . . . ?
 N6 C83 C88 C87 169.3(3) . . . . ?
 N6 C83 C88 C94 -11.5(4) . . . . ?
 C56 N5 C67 Na4 166.4(2) . . . . ?
 C56 N5 C67 C68 75.4(4) . . . . ?
 C56 N5 C67 C72 -115.0(3) . . . . ?
 C56 C57 C58 N6 -0.7(5) . . . . ?
 C56 C57 C58 C63 176.2(3) . . . . ?
 C57 C56 C59 C60 174.6(3) . . . . ?
 C57 C56 C59 C61 -65.7(3) . . . . ?
 C57 C56 C59 C62 51.9(4) . . . . ?
 C57 C58 C63 C64 178.1(3) . . . . ?
 C57 C58 C63 C65 55.9(3) . . . . ?
 C57 C58 C63 C66 -62.2(3) . . . . ?
 C58 N6 C83 C84 -112.3(4) . . . . ?
 C58 N6 C83 C88 78.0(4) . . . . ?
 C59 C56 C57 C58 176.1(3) . . . . ?
 C67 N5 C56 C57 -165.1(3) . . . . ?
 C67 N5 C56 C59 18.9(5) . . . . ?
 C67 C68 C69 Na4 -60.4(3) . . . . ?
 C67 C68 C69 C70 -0.5(5) . . . . ?
 C67 C68 C73 C74 92.9(3) . . . . ?
 C67 C68 C73 C76 -138.7(3) . . . . ?
 C67 C72 C78 C79 97.7(3) . . . . ?
 C67 C72 C78 C81 -133.8(3) . . . . ?
 C68 C67 C72 Na4 63.1(3) . . . . ?
 C68 C67 C72 C71 -0.9(4) . . . . ?
 C68 C67 C72 C78 178.1(3) . . . . ?
 C68 C69 C70 Na4 -66.4(3) . . . . ?
 C68 C69 C70 C71 -0.2(5) . . . . ?
 C68 C73 C74 C75 71.5(4) . . . . ?
 C68 C73 C76 C77 167.5(3) . . . . ?
 C69 C68 C73 C74 -87.1(4) . . . . ?
 C69 C68 C73 C76 41.3(4) . . . . ?
 C69 C70 C71 Na4 -72.2(3) . . . . ?
 C69 C70 C71 C72 0.4(5) . . . . ?
 C70 C71 C72 Na4 -71.3(3) . . . . ?
 C70 C71 C72 C67 0.2(5) . . . . ?
 C70 C71 C72 C78 -178.8(3) . . . . ?
 C71 C72 C78 C79 -83.4(4) . . . . ?
 C71 C72 C78 C81 45.1(4) . . . . ?
 C72 C67 C68 C69 1.1(4) . . . . ?
 C72 C67 C68 C73 -178.9(3) . . . . ?
 C72 C78 C79 C80 64.0(4) . . . . ?
 C72 C78 C81 C82 169.6(3) . . . . ?
 C73 C68 C69 Na4 119.6(3) . . . . ?
 C73 C68 C69 C70 179.4(3) . . . . ?
 C74 C73 C76 C77 -64.6(4) . . . . ?
 C76 C73 C74 C75 -57.0(4) . . . . ?
 C79 C78 C81 C82 -61.5(4) . . . . ?
 C81 C78 C79 C80 -64.8(4) . . . . ?
 C83 N6 C58 C57 -166.7(3) . . . . ?
 C83 N6 C58 C63 16.8(5) . . . . ?
 C83 C84 C85 Na5 67.4(3) . . . . ?
 C83 C84 C85 C86 1.7(5) . . . . ?
 C83 C84 C89 C90 -146.4(8) . . . . ?
 C83 C84 C89 C92 87.2(8) . . . . ?
 C83 C84 C166 C167 -123.1(9) . . . . ?
 C83 C84 C166 C169 116.6(10) . . . . ?
 C83 C88 C94 C95 80.0(3) . . . . ?
 C83 C88 C94 C97 -153.7(3) . . . . ?
 C84 C83 C88 Na5 -59.5(3) . . . . ?
 C84 C83 C88 C87 -0.4(4) . . . . ?
 C84 C83 C88 C94 178.8(3) . . . . ?
 C84 C85 C86 Na5 69.9(3) . . . . ?
 C84 C85 C86 C87 -0.5(6) . . . . ?
 C84 C89 C90 C91 172.7(11) . . . . ?
 C84 C89 C92 C93 67.0(10) . . . . ?
 C84 C166 C167 C168 -179.5(14) . . . . ?
 C84 C166 C169 C170 -149.8(10) . . . . ?
 C85 C84 C89 C90 24.3(11) . . . . ?
 C85 C84 C89 C92 -102.1(8) . . . . ?
 C85 C84 C166 C167 69.8(10) . . . . ?
 C85 C84 C166 C169 -50.5(12) . . . . ?
 C85 C86 C87 Na5 69.6(3) . . . . ?
 C85 C86 C87 C88 -1.2(5) . . . . ?
 C86 C87 C88 Na5 65.2(3) . . . . ?
 C86 C87 C88 C83 1.7(5) . . . . ?
 C86 C87 C88 C94 -177.5(3) . . . . ?
 C87 C88 C94 C95 -100.9(3) . . . . ?
 C87 C88 C94 C97 25.4(4) . . . . ?
 C88 C83 C84 Na5 60.8(3) . . . . ?
 C88 C83 C84 C85 -1.3(5) . . . . ?
 C88 C83 C84 C89 169.5(5) . . . . ?
 C88 C83 C84 C166 -168.5(5) . . . . ?
 C88 C94 C95 C96 -153.9(3) . . . . ?
 C88 C94 C97 C98 62.6(4) . . . . ?
 C95 C94 C97 C98 -169.8(3) . . . . ?
 C97 C94 C95 C96 77.7(3) . . . . ?
 C99 Si5 N7 Si6 -160.3(3) . . . . ?
 C99 Si5 N7 Na4 -29.4(3) . . . . ?
 C99 Si5 N7 Na6 64.7(3) . . . . ?
 C100 Si5 N7 Si6 -42.3(3) . . . . ?
 C100 Si5 N7 Na4 88.6(2) . . . . ?
 C100 Si5 N7 Na6 -177.3(2) . . . . ?
 C101 Si5 N7 Si6 79.4(3) . . . . ?
 C101 Si5 N7 Na4 -149.7(2) . . . . ?
 C101 Si5 N7 Na6 -55.6(2) . . . . ?
 C102 Si6 N7 Si5 -40.6(3) . . . . ?
 C102 Si6 N7 Na4 -176.2(3) . . . . ?
 C102 Si6 N7 Na6 94.4(3) . . . . ?
 C103 Si6 N7 Si5 81.1(2) . . . . ?
 C103 Si6 N7 Na4 -54.5(2) . . . . ?
 C103 Si6 N7 Na6 -143.92(18) . . . . ?
 C104 Si6 N7 Si5 -160.3(2) . . . . ?
 C104 Si6 N7 Na4 64.0(2) . . . . ?
 C104 Si6 N7 Na6 -25.4(2) . . . . ?
 Si7 N8 Si8 C108 89.5(6) . . . . ?
 Si7 N8 Si8 C109 -153.3(6) . . . . ?
 Si7 N8 Si8 C110 -34.3(9) . . . . ?
 Si8 N8 Si7 C105 -86.2(7) . . . . ?
 Si8 N8 Si7 C106 157.2(6) . . . . ?
 Si8 N8 Si7 C107 36.1(8) . . . . ?
 C89 C84 C85 Na5 -103.6(5) . . . . ?
 C89 C84 C85 C86 -169.3(5) . . . . ?
 C90 C89 C92 C93 -62.4(10) . . . . ?
 C92 C89 C90 C91 -62.4(15) . . . . ?
 Si7A N8 Si8A C174 64.3(13) . . . . ?
 Si7A N8 Si8A C175 -178.3(13) . . . . ?
 Si7A N8 Si8A C176 -59.0(18) . . . . ?
 Si8A N8 Si7A C171 22.3(15) . . . . ?
 Si8A N8 Si7A C172 -103.6(12) . . . . ?
 Si8A N8 Si7A C173 141.0(11) . . . . ?
 C166 C84 C85 Na5 -125.3(6) . . . . ?
 C166 C84 C85 C86 169.1(6) . . . . ?
 C167 C166 C169 C170 93.9(13) . . . . ?
 C169 C166 C167 C168 -58.5(18) . . . . ?
 Mg3 N9 C111 C112 2.0(4) . . . . ?
 Mg3 N9 C111 C114 -177.0(2) . . . . ?
 Mg3 N9 C122 C123 -87.1(3) . . . . ?
 Mg3 N9 C122 C127 82.9(3) . . . . ?
 Mg3 N10 C113 C112 -2.1(4) . . . . ?
 Mg3 N10 C113 C118 -176.9(2) . . . . ?
 Mg3 N10 C138 Na8 -1.84(19) . . . . ?
 Mg3 N10 C138 C139 80.1(3) . . . . ?
 Mg3 N10 C138 C143 -89.4(3) . . . . ?
 Na7 C124 C125 C126 73.8(3) . . . . ?
 Na7 C125 C126 C127 72.5(3) . . . . ?
 Na7 C126 C127 C122 65.3(3) . . . . ?
 Na7 C126 C127 C133 -120.0(3) . . . . ?
 Na8 C138 C139 C140 -62.1(2) . . . . ?
 Na8 C138 C139 C144 119.0(3) . . . . ?
 Na8 C138 C143 C142 58.8(2) . . . . ?
 Na8 C138 C143 C149 -124.3(2) . . . . ?
 Na8 C139 C140 C141 -66.5(3) . . . . ?
 Na8 C139 C144 C145 -156.7(2) . . . . ?
 Na8 C139 C144 C147 -29.7(3) . . . . ?
 Na8 C140 C141 C142 -71.8(3) . . . . ?
 Na8 C141 C142 C143 -68.7(3) . . . . ?
 Na8 C142 C143 C138 -61.6(2) . . . . ?
 Na8 C142 C143 C149 121.4(2) . . . . ?
 Na8 C143 C149 C150 -8.9(3) . . . . ?
 Na8 C143 C149 C152 119.0(2) . . . . ?
 N9 C111 C112 C113 -1.0(5) . . . . ?
 N9 C111 C114 C115 -6.2(5) . . . . ?
 N9 C111 C114 C116 113.6(3) . . . . ?
 N9 C111 C114 C117 -127.1(3) . . . . ?
 N9 C122 C123 C124 166.9(3) . . . . ?
 N9 C122 C123 C128 -15.9(4) . . . . ?
 N9 C122 C127 C126 -166.8(3) . . . . ?
 N9 C122 C127 C133 18.5(4) . . . . ?
 N10 C113 C118 C119 -9.4(4) . . . . ?
 N10 C113 C118 C120 -130.6(3) . . . . ?
 N10 C113 C118 C121 110.8(3) . . . . ?
 N10 C138 C139 Na8 -106.3(2) . . . . ?
 N10 C138 C139 C140 -168.4(2) . . . . ?
 N10 C138 C139 C144 12.7(4) . . . . ?
 N10 C138 C143 Na8 108.8(2) . . . . ?
 N10 C138 C143 C142 167.5(3) . . . . ?
 N10 C138 C143 C149 -15.6(4) . . . . ?
 C111 N9 C122 C123 88.8(4) . . . . ?
 C111 N9 C122 C127 -101.2(4) . . . . ?
 C111 C112 C113 N10 1.1(5) . . . . ?
 C111 C112 C113 C118 176.5(3) . . . . ?
 C112 C111 C114 C115 174.7(3) . . . . ?
 C112 C111 C114 C116 -65.5(4) . . . . ?
 C112 C111 C114 C117 53.8(4) . . . . ?
 C112 C113 C118 C119 175.4(3) . . . . ?
 C112 C113 C118 C120 54.2(3) . . . . ?
 C112 C113 C118 C121 -64.4(3) . . . . ?
 C113 N10 C138 Na8 168.7(2) . . . . ?
 C113 N10 C138 C139 -109.4(3) . . . . ?
 C113 N10 C138 C143 81.1(4) . . . . ?
 C114 C111 C112 C113 178.1(3) . . . . ?
 C122 N9 C111 C112 -173.1(3) . . . . ?
 C122 N9 C111 C114 7.9(5) . . . . ?
 C122 C123 C124 Na7 -63.7(3) . . . . ?
 C122 C123 C124 C125 0.4(5) . . . . ?
 C122 C123 C128 C129 90.1(3) . . . . ?
 C122 C123 C128 C131 -142.0(3) . . . . ?
 C122 C127 C133 C134 -105.7(3) . . . . ?
 C122 C127 C133 C136 126.3(3) . . . . ?
 C123 C122 C127 C126 3.0(4) . . . . ?
 C123 C122 C127 C133 -171.7(3) . . . . ?
 C123 C124 C125 Na7 -71.6(3) . . . . ?
 C123 C124 C125 C126 2.2(5) . . . . ?
 C123 C128 C129 C130 65.0(3) . . . . ?
 C123 C128 C131 C132 167.4(3) . . . . ?
 C124 C123 C128 C129 -92.8(3) . . . . ?
 C124 C123 C128 C131 35.1(4) . . . . ?
 C124 C125 C126 Na7 -74.7(3) . . . . ?
 C124 C125 C126 C127 -2.2(5) . . . . ?
 C125 C126 C127 C122 -0.4(5) . . . . ?
 C125 C126 C127 C133 174.4(3) . . . . ?
 C126 C127 C133 C134 79.7(4) . . . . ?
 C126 C127 C133 C136 -48.2(4) . . . . ?
 C127 C122 C123 C124 -3.0(4) . . . . ?
 C127 C122 C123 C128 174.1(3) . . . . ?
 C127 C133 C134 C135 -76.2(4) . . . . ?
 C127 C133 C136 C137 -169.3(3) . . . . ?
 C128 C123 C124 Na7 119.1(3) . . . . ?
 C128 C123 C124 C125 -176.7(3) . . . . ?
 C129 C128 C131 C132 -64.3(3) . . . . ?
 C131 C128 C129 C130 -62.9(3) . . . . ?
 C134 C133 C136 C137 61.3(4) . . . . ?
 C136 C133 C134 C135 50.6(4) . . . . ?
 C138 N10 C113 C112 -170.6(3) . . . . ?
 C138 N10 C113 C118 14.6(4) . . . . ?
 C138 C139 C140 Na8 67.4(2) . . . . ?
 C138 C139 C140 C141 0.9(4) . . . . ?
 C138 C139 C144 C145 106.1(3) . . . . ?
 C138 C139 C144 C147 -126.9(3) . . . . ?
 C138 C143 C149 C150 86.5(3) . . . . ?
 C138 C143 C149 C152 -145.6(3) . . . . ?
 C139 C138 C143 Na8 -60.6(2) . . . . ?
 C139 C138 C143 C142 -1.9(4) . . . . ?
 C139 C138 C143 C149 175.1(3) . . . . ?
 C139 C140 C141 Na8 70.0(3) . . . . ?
 C139 C140 C141 C142 -1.8(4) . . . . ?
 C139 C144 C145 C146 68.6(4) . . . . ?
 C139 C144 C147 C148 179.2(3) . . . . ?
 C140 C139 C144 C145 -72.7(4) . . . . ?
 C140 C139 C144 C147 54.3(4) . . . . ?
 C140 C141 C142 Na8 69.5(3) . . . . ?
 C140 C141 C142 C143 0.8(4) . . . . ?
 C141 C142 C143 Na8 62.7(3) . . . . ?
 C141 C142 C143 C138 1.0(4) . . . . ?
 C141 C142 C143 C149 -175.9(3) . . . . ?
 C142 C143 C149 C150 -96.7(3) . . . . ?
 C142 C143 C149 C152 31.3(4) . . . . ?
 C143 C138 C139 Na8 63.0(2) . . . . ?
 C143 C138 C139 C140 0.9(4) . . . . ?
 C143 C138 C139 C144 -177.9(3) . . . . ?
 C143 C149 C150 C151 64.4(3) . . . . ?
 C143 C149 C152 C153 164.1(3) . . . . ?
 C144 C139 C140 Na8 -113.7(3) . . . . ?
 C144 C139 C140 C141 179.8(3) . . . . ?
 C145 C144 C147 C148 -53.0(4) . . . . ?
 C147 C144 C145 C146 -58.0(4) . . . . ?
 C150 C149 C152 C153 -67.4(3) . . . . ?
 C152 C149 C150 C151 -63.5(3) . . . . ?
 C154 Si9 N11 Si10 -159.34(19) . . . . ?
 C154 Si9 N11 Na7 -19.2(2) . . . . ?
 C154 Si9 N11 Na9 73.77(19) . . . . ?
 C155 Si9 N11 Si10 -40.0(2) . . . . ?
 C155 Si9 N11 Na7 100.13(17) . . . . ?
 C155 Si9 N11 Na9 -166.87(15) . . . . ?
 C156 Si9 N11 Si10 82.8(2) . . . . ?
 C156 Si9 N11 Na7 -137.05(17) . . . . ?
 C156 Si9 N11 Na9 -44.0(2) . . . . ?
 C157 Si10 N11 Si9 80.7(2) . . . . ?
 C157 Si10 N11 Na7 -59.99(18) . . . . ?
 C157 Si10 N11 Na9 -149.80(15) . . . . ?
 C158 Si10 N11 Si9 -159.04(18) . . . . ?
 C158 Si10 N11 Na7 60.26(18) . . . . ?
 C158 Si10 N11 Na9 -29.54(18) . . . . ?
 C159 Si10 N11 Si9 -40.8(3) . . . . ?
 C159 Si10 N11 Na7 178.54(16) . . . . ?
 C159 Si10 N11 Na9 88.74(19) . . . . ?
 C160 Si11 N12 Na8 -172.7(3) . . . . ?
 C160 Si11 N12 Na9 95.7(4) . . . . ?
 C160 Si11 N12 Si12 -37.4(9) . . . . ?
 C161 Si11 N12 Na8 67.7(5) . . . . ?
 C161 Si11 N12 Na9 -24.0(5) . . . . ?
 C161 Si11 N12 Si12 -157.1(6) . . . . ?
 C162 Si11 N12 Na8 -50.7(5) . . . . ?
 C162 Si11 N12 Na9 -142.4(4) . . . . ?
 C162 Si11 N12 Si12 84.5(8) . . . . ?
 C163 Si12 N12 Na8 -20.7(5) . . . . ?
 C163 Si12 N12 Na9 71.7(5) . . . . ?
 C163 Si12 N12 Si11 -157.8(6) . . . . ?
 C164 Si12 N12 Na8 -139.5(5) . . . . ?
 C164 Si12 N12 Na9 -47.1(5) . . . . ?
 C164 Si12 N12 Si11 83.4(8) . . . . ?
 C165 Si12 N12 Na8 95.7(4) . . . . ?
 C165 Si12 N12 Na9 -171.9(3) . . . . ?
 C165 Si12 N12 Si11 -41.4(8) . . . . ?
 C180 Si14 N12A Na8 -16.2(19) . . . . ?
 C180 Si14 N12A Na9 77.6(18) . . . . ?
 C180 Si14 N12A Si13 -156(2) . . . . ?
 C181 Si14 N12A Na8 -132.4(15) . . . . ?
 C181 Si14 N12A Na9 -38.6(18) . . . . ?
 C181 Si14 N12A Si13 88(3) . . . . ?
 C182 Si14 N12A Na8 102.7(13) . . . . ?
 C182 Si14 N12A Na9 -163.5(11) . . . . ?
 C182 Si14 N12A Si13 -37(3) . . . . ?
 C183 Si13 N12A Na8 60(2) . . . . ?
 C183 Si13 N12A Na9 -34.0(18) . . . . ?
 C183 Si13 N12A Si14 -163(2) . . . . ?
 C184 Si13 N12A Na8 178.1(12) . . . . ?
 C184 Si13 N12A Na9 83.8(12) . . . . ?
 C184 Si13 N12A Si14 -45(3) . . . . ?
 C185 Si13 N12A Na8 -63.1(19) . . . . ?
 C185 Si13 N12A Na9 -157.5(15) . . . . ?
 C185 Si13 N12A Si14 73(3) . . . . ?

_olex2_date_sample_data_collection  2022-09-13
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.949
_oxdiff_exptl_absorpt_empirical_full_min  0.558

#===END

data_hasj220919a
_audit_creation_date               2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C55 H105 Mg N4 Na3 O Si4'
_chemical_formula_sum              'C55 H105 Mg N4 Na3 O Si4'
_chemical_formula_weight           1044.06
_chemical_absolute_configuration   unk
_chemical_melting_point            ?
_chemical_oxdiff_formula           C55H105MgN4Na3OSi4
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             29
_space_group_name_H-M_alt          'P c a 21'
_space_group_name_Hall             'P 2c -2ac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y, z'
 '-x+1/2, y, z+1/2'

_cell_length_a                     20.4668(2)
_cell_length_b                     14.4504(2)
_cell_length_c                     21.7229(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6424.62(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11812
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        72.0530
_cell_measurement_theta_min        3.7280
_shelx_estimated_absorpt_T_max     0.897
_shelx_estimated_absorpt_T_min     0.813
_exptl_absorpt_coefficient_mu      1.427
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.841
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.079
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2288
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 3 9 0 0.0384
 -1 -2 -1 0.0659
 -1 6 -10 0.0480
 3 -3 13 0.0593
 -1 1 0 0.0338
 -1 -2 1 0.0523
 -12 -3 6 0.0461
 1 1 0 0.0388
 1 -1 1 0.0561
 11 -3 7 0.0547
 -10 -6 -1 0.0639
 -12 0 -5 0.0626
 -4 -1 -13 0.0666
 5 -2 -13 0.0572
 1 -2 -2 0.0582
 -5 3 12 0.0534
 11 2 -8 0.0370
 7 -8 -2 0.0456
 7 -8 1 0.0430
 13 0 -3 0.0336
 -2 -1 2 0.0482
 -10 3 8 0.0352

_exptl_crystal_size_max            0.151
_exptl_crystal_size_mid            0.095
_exptl_crystal_size_min            0.078
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 3.0601 9.1346 0.0140 -0.2530 0.1535 -0.9552
 -1.0100 -1.9975 -1.0003 0.1164 -0.0744 0.1925
 -0.8865 6.4714 -10.1811 0.4510 -0.2771 -0.8484
 3.0266 -2.7045 13.1166 -0.7364 0.4514 0.5039
 -0.9928 1.0008 0.0062 -0.0473 -0.0803 -0.0911
 -1.0065 -1.9990 0.9966 -0.0157 -0.0423 0.2323
 -11.6609 -2.5446 5.5882 -0.4565 -0.7448 0.4867
 1.0031 0.9986 -0.0008 -0.0178 0.0657 -0.1112
 0.9946 -1.0016 0.9923 -0.0187 0.0963 0.1110
 10.9489 -3.0544 6.5140 -0.1731 0.9288 0.3278
 -10.2923 -5.8629 -1.4216 0.1350 -0.7306 0.6693
 -12.2346 0.0592 -5.4735 0.1828 -0.9831 0.0090
 -4.3422 -1.1584 -13.2057 0.8486 -0.5192 -0.1014
 4.9718 -2.4179 -12.5556 0.9816 0.1826 -0.0553
 0.9842 -1.9989 -2.0057 0.2119 0.0555 0.1525
 -4.9232 2.6884 12.4517 -0.9828 -0.1828 0.0253
 10.7959 1.7235 -7.8109 0.6177 0.6524 -0.4391
 6.7624 -7.9427 -2.1224 0.4964 0.5226 0.6932
 7.3254 -7.7913 1.0061 0.2926 0.6124 0.7344
 12.8792 -0.4179 -3.3863 0.4246 0.8919 -0.1554
 -1.9976 -0.9990 2.0012 -0.1290 -0.1066 0.1611
 -10.1146 3.4368 7.5262 -0.7565 -0.6470 -0.0958

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0290
_diffrn_reflns_av_unetI/netI       0.0330
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.984
_diffrn_reflns_limit_h_max         25
_diffrn_reflns_limit_h_min         -25
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              29504
_diffrn_reflns_point_group_measured_fraction_full  0.889
_diffrn_reflns_point_group_measured_fraction_max  0.860
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.695
_diffrn_reflns_theta_min           3.058
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -108.00 -21.00   1.00   25.00    --  -41.40 -38.00 -90.00   87
  2  ω      6.00  73.00   1.00   25.00    --   41.40 -99.00 120.00   67
  3  ω    101.00 173.00   1.00  100.00    --  104.66 125.00-150.00   72
  4  ω    112.00 138.00   1.00  100.00    --  104.66 103.00  37.00   26
  5  ω     33.00  62.00   1.00  100.00    --  104.66-125.00  30.00   29
  6  ω     78.00 112.00   1.00  100.00    --  104.66-125.00  30.00   34
  7  ω     33.00 130.00   1.00  100.00    --  104.66 -45.00 120.00   97
  8  ω     50.00 119.00   1.00  100.00    --  104.66 -45.00 -60.00   69
  9  ω     28.00  81.00   1.00  100.00    --  104.66 -30.00  60.00   53
 10  ω    -64.00  30.00   1.00   25.00    --  -41.40  38.00   0.00   94
 11  ω    106.00 140.00   1.00  100.00    --  104.35  77.00-120.00   34
 12  ω    123.00 174.00   1.00  100.00    --  104.35 125.00  30.00   51
 13  ω    105.00 131.00   1.00  100.00    --  104.35  77.00-150.00   26
 14  ω     55.00  85.00   1.00  100.00    --  104.35 -61.00 -90.00   30
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0145133000
_diffrn_orient_matrix_UB_12        -0.0324522000
_diffrn_orient_matrix_UB_13        -0.0661863000
_diffrn_orient_matrix_UB_21        0.0731911000
_diffrn_orient_matrix_UB_22        -0.0077338000
_diffrn_orient_matrix_UB_23        0.0159296000
_diffrn_orient_matrix_UB_31        -0.0101250000
_diffrn_orient_matrix_UB_32        -0.1012095000
_diffrn_orient_matrix_UB_33        0.0198838000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.700
_reflns_Friedel_fraction_full      0.773
_reflns_Friedel_fraction_max       0.728
_reflns_number_gt                  10231
_reflns_number_total               10974
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.521
_refine_diff_density_min           -0.245
_refine_diff_density_rms           0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 3865 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.005(13)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       778
_refine_ls_number_reflns           10974
_refine_ls_number_restraints       762
_refine_ls_R_factor_all            0.0475
_refine_ls_R_factor_gt             0.0432
_refine_ls_restrained_S_all        1.021
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0695P)²+2.1745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1151
_refine_ls_wR_factor_ref           0.1189
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si3A-Si4A \\sim Si3-Si4
 with sigma of 0.02
 Si3A-N4A \\sim Si3-N4 \\sim Si4A-N4A \\sim Si4-N4
 with sigma of 0.02
 Si3A-C50A \\sim Si3-C51 \\sim Si3A-C51A \\sim Si3A-C52A \\sim Si3-C52 \\sim
Si3-C50 \\sim Si4A-C54A ~
 Si4-C54 \\sim Si4A-C53A \\sim Si4-C53 \\sim Si4A-C55A \\sim Si4-C55 \\sim
Si1-C45 \\sim Si1-C45A \\sim Si1-
 C46 \\sim Si1-C46A \\sim Si1-C44 \\sim Si1-C44A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si4 \\sim N4 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
Si3A \\sim Si4A \\sim N4A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C55A: within 4A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 4A
4. Others
 Sof(Si3A)=Sof(Si4A)=Sof(Na3A)=Sof(N4A)=Sof(C50A)=Sof(H50d)=Sof(H50e)=
 Sof(H50f)=Sof(C51A)=Sof(H51d)=Sof(H51e)=Sof(H51f)=Sof(C52A)=Sof(H52d)=
 Sof(H52e)=Sof(H52f)=Sof(C53A)=Sof(H53d)=Sof(H53e)=Sof(H53f)=Sof(C54A)=
 Sof(H54d)=Sof(H54e)=Sof(H54f)=Sof(C55A)=Sof(H55d)=Sof(H55e)=Sof(H55f)=1-FVAR(1)
 Sof(Si3)=Sof(Si4)=Sof(Na3)=Sof(N4)=Sof(C50)=Sof(H50a)=Sof(H50b)=Sof(H50c)=
 Sof(C51)=Sof(H51a)=Sof(H51b)=Sof(H51c)=Sof(C52)=Sof(H52a)=Sof(H52b)=Sof(H52c)=
 Sof(C53)=Sof(H53a)=Sof(H53b)=Sof(H53c)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(H54c)=
 Sof(C55)=Sof(H55a)=Sof(H55b)=Sof(H55c)=FVAR(1)
 Sof(H21c)=Sof(H21d)=Sof(C22A)=Sof(H22d)=Sof(H22e)=Sof(H22f)=1-FVAR(2)
 Sof(H21a)=Sof(H21b)=Sof(C22)=Sof(H22a)=Sof(H22b)=Sof(H22c)=FVAR(2)
 Sof(C44A)=Sof(H44d)=Sof(H44e)=Sof(H44f)=Sof(C45A)=Sof(H45d)=Sof(H45e)=
 Sof(H45f)=Sof(C46A)=Sof(H46d)=Sof(H46e)=Sof(H46f)=1-FVAR(3)
 Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C45)=Sof(H45a)=Sof(H45b)=Sof(H45c)=
 Sof(C46)=Sof(H46a)=Sof(H46b)=Sof(H46c)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C21(H21c,H21d), C24(H24a,H24b), C26(H26a,
 H26b), C35(H35a,H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C25(H25a,H25b,H25c),
 C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C41(H41a,H41b,
 H41c), C43(H43a,H43b,H43c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,
 H49b,H49c), C22(H22a,H22b,H22c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c),
 C46(H46a,H46b,H46c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C52(H52a,H52b,
 H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c),
 C22A(H22d,H22e,H22f), C44A(H44d,H44e,H44f), C45A(H45d,H45e,H45f), C46A(H46d,
 H46e,H46f), C50A(H50d,H50e,H50f), C51A(H51d,H51e,H51f), C52A(H52d,H52e,H52f),
 C53A(H53d,H53e,H53f), C54A(H54d,H54e,H54f), C55A(H55d,H55e,H55f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Si1 Si 0.22158(5) 0.37819(8) 0.41287(6) 0.0387(2) Uani 1 1 d D . . . .
 Si2 Si 0.31984(6) 0.50951(8) 0.35990(6) 0.0463(3) Uani 1 1 d . . . . .
 Mg1 Mg 0.45177(5) 0.17972(7) 0.50890(6) 0.0255(2) Uani 1 1 d . . . . .
 Na1 Na 0.36039(8) 0.28567(11) 0.41361(8) 0.0409(4) Uani 1 1 d . . . . .
 Na2 Na 0.36798(8) 0.43900(9) 0.49579(8) 0.0388(4) Uani 1 1 d . . . . .
 O1 O 0.41083(11) 0.29144(15) 0.50503(12) 0.0266(5) Uani 1 1 d . . . . .
 N1 N 0.47128(14) 0.08179(18) 0.44476(13) 0.0251(6) Uani 1 1 d . . . . .
 N2 N 0.49112(13) 0.10804(17) 0.58023(13) 0.0223(5) Uani 1 1 d . . . . .
 N3 N 0.29792(15) 0.4218(2) 0.40628(16) 0.0347(7) Uani 1 1 d . . . . .
 C1 C 0.50551(17) 0.0049(2) 0.45617(17) 0.0269(7) Uani 1 1 d . . . . .
 C2 C 0.52591(18) -0.0177(2) 0.51672(17) 0.0307(7) Uani 1 1 d . . . . .
 H2 H 0.548798 -0.074791 0.518661 0.037 Uiso 1 1 calc R U . . .
 C3 C 0.52001(16) 0.0250(2) 0.57414(17) 0.0269(7) Uani 1 1 d . . . . .
 C4 C 0.52963(19) -0.0644(2) 0.40624(18) 0.0324(8) Uani 1 1 d . . . . .
 C5 C 0.5036(2) -0.0488(3) 0.34125(17) 0.0350(8) Uani 1 1 d . . . . .
 H5A H 0.455774 -0.053163 0.341556 0.053 Uiso 1 1 calc R U . . .
 H5B H 0.521497 -0.096000 0.313612 0.053 Uiso 1 1 calc R U . . .
 H5C H 0.516651 0.012727 0.326851 0.053 Uiso 1 1 calc R U . . .
 C6 C 0.6045(2) -0.0561(3) 0.4031(2) 0.0424(9) Uani 1 1 d . . . . .
 H6A H 0.616474 0.005689 0.388287 0.064 Uiso 1 1 calc R U . . .
 H6B H 0.621806 -0.102925 0.374807 0.064 Uiso 1 1 calc R U . . .
 H6C H 0.623045 -0.065808 0.444206 0.064 Uiso 1 1 calc R U . . .
 C7 C 0.5117(3) -0.1648(3) 0.4238(2) 0.0473(11) Uani 1 1 d . . . . .
 H7A H 0.532516 -0.180852 0.463015 0.071 Uiso 1 1 calc R U . . .
 H7B H 0.527040 -0.207101 0.391630 0.071 Uiso 1 1 calc R U . . .
 H7C H 0.464170 -0.170247 0.427929 0.071 Uiso 1 1 calc R U . . .
 C8 C 0.5450(2) -0.0356(2) 0.62871(18) 0.0371(8) Uani 1 1 d . . . . .
 C9 C 0.5442(2) 0.0103(3) 0.69234(18) 0.0423(9) Uani 1 1 d . . . . .
 H9A H 0.572064 0.065467 0.691696 0.064 Uiso 1 1 calc R U . . .
 H9B H 0.560743 -0.033391 0.723144 0.064 Uiso 1 1 calc R U . . .
 H9C H 0.499405 0.028153 0.702861 0.064 Uiso 1 1 calc R U . . .
 C10 C 0.6150(3) -0.0702(4) 0.6175(2) 0.0548(12) Uani 1 1 d . . . . .
 H10A H 0.615633 -0.110956 0.581448 0.082 Uiso 1 1 calc R U . . .
 H10B H 0.630260 -0.104444 0.653688 0.082 Uiso 1 1 calc R U . . .
 H10C H 0.643875 -0.017162 0.610195 0.082 Uiso 1 1 calc R U . . .
 C11 C 0.4977(3) -0.1190(3) 0.6325(2) 0.0553(13) Uani 1 1 d . . . . .
 H11A H 0.453089 -0.096531 0.639302 0.083 Uiso 1 1 calc R U . . .
 H11B H 0.510619 -0.159136 0.666778 0.083 Uiso 1 1 calc R U . . .
 H11C H 0.499458 -0.153992 0.593942 0.083 Uiso 1 1 calc R U . . .
 C12 C 0.43730(17) 0.1080(2) 0.38975(17) 0.0283(7) Uani 1 1 d . . . . .
 C13 C 0.37272(19) 0.0746(3) 0.3811(2) 0.0388(9) Uani 1 1 d . . . . .
 C14 C 0.3349(2) 0.1147(3) 0.3349(2) 0.0484(11) Uani 1 1 d . . . . .
 H14 H 0.291076 0.094678 0.329472 0.058 Uiso 1 1 calc R U . . .
 C15 C 0.3593(2) 0.1823(3) 0.2972(2) 0.0462(11) Uani 1 1 d . . . . .
 H15 H 0.332295 0.208749 0.266243 0.055 Uiso 1 1 calc R U . . .
 C16 C 0.4236(2) 0.2125(3) 0.30398(19) 0.0387(9) Uani 1 1 d . . . . .
 H16 H 0.440625 0.257672 0.276537 0.046 Uiso 1 1 calc R U . . .
 C17 C 0.46341(17) 0.1769(2) 0.35090(17) 0.0289(7) Uani 1 1 d . . . . .
 C18 C 0.3458(2) -0.0027(3) 0.4218(2) 0.0500(11) Uani 1 1 d . . . . .
 H18 H 0.383862 -0.043012 0.432351 0.060 Uiso 1 1 calc R U . . .
 C19 C 0.3172(2) 0.0290(4) 0.4827(3) 0.0633(15) Uani 1 1 d . . . . .
 H19A H 0.270606 0.044799 0.476381 0.076 Uiso 1 1 calc R U . . .
 H19B H 0.340030 0.086082 0.495815 0.076 Uiso 1 1 calc R U . . .
 C20 C 0.3222(4) -0.0444(5) 0.5359(3) 0.084(2) Uani 1 1 d . . . . .
 H20A H 0.304915 -0.103860 0.521518 0.126 Uiso 1 1 calc R U . . .
 H20B H 0.296701 -0.023230 0.571424 0.126 Uiso 1 1 calc R U . . .
 H20C H 0.368006 -0.051925 0.547982 0.126 Uiso 1 1 calc R U . . .
 C21 C 0.2955(3) -0.0661(4) 0.3892(3) 0.0707(17) Uani 1 1 d D . . . .
 H21A H 0.278640 -0.110911 0.419845 0.085 Uiso 0.721(14) 1 calc R U P A 1
 H21B H 0.258167 -0.027363 0.375925 0.085 Uiso 0.721(14) 1 calc R U P A 1
 H21C H 0.251355 -0.055387 0.406495 0.085 Uiso 0.279(14) 1 calc R U P A 2
 H21D H 0.294220 -0.051774 0.344679 0.085 Uiso 0.279(14) 1 calc R U P A 2
 C23 C 0.53429(18) 0.2077(2) 0.35753(18) 0.0326(7) Uani 1 1 d . . . . .
 H23 H 0.555684 0.162206 0.385767 0.039 Uiso 1 1 calc R U . . .
 C24 C 0.5695(2) 0.1994(3) 0.2952(2) 0.0404(9) Uani 1 1 d . . . . .
 H24A H 0.558993 0.138684 0.276583 0.048 Uiso 1 1 calc R U . . .
 H24B H 0.553227 0.248213 0.267215 0.048 Uiso 1 1 calc R U . . .
 C25 C 0.6429(2) 0.2083(4) 0.3012(3) 0.0537(12) Uani 1 1 d . . . . .
 H25A H 0.663374 0.195475 0.261301 0.081 Uiso 1 1 calc R U . . .
 H25B H 0.658853 0.163868 0.331778 0.081 Uiso 1 1 calc R U . . .
 H25C H 0.653958 0.271229 0.314302 0.081 Uiso 1 1 calc R U . . .
 C26 C 0.5420(2) 0.3030(3) 0.3877(2) 0.0420(9) Uani 1 1 d . . . . .
 H26A H 0.516457 0.303300 0.426394 0.050 Uiso 1 1 calc R U . . .
 H26B H 0.588538 0.311220 0.398942 0.050 Uiso 1 1 calc R U . . .
 C27 C 0.5212(3) 0.3848(3) 0.3497(3) 0.0646(14) Uani 1 1 d . . . . .
 H27A H 0.547177 0.387044 0.311827 0.097 Uiso 1 1 calc R U . . .
 H27B H 0.528164 0.441820 0.373298 0.097 Uiso 1 1 calc R U . . .
 H27C H 0.474841 0.378999 0.339284 0.097 Uiso 1 1 calc R U . . .
 C28 C 0.49135(15) 0.1684(2) 0.63210(16) 0.0230(6) Uani 1 1 d . . . . .
 C29 C 0.43361(17) 0.1832(2) 0.66631(16) 0.0278(7) Uani 1 1 d . . . . .
 C30 C 0.43344(19) 0.2535(3) 0.71124(18) 0.0350(8) Uani 1 1 d . . . . .
 H30 H 0.395384 0.263230 0.735439 0.042 Uiso 1 1 calc R U . B 1
 C31 C 0.4879(2) 0.3088(3) 0.72073(19) 0.0390(9) Uani 1 1 d . . . . .
 H31 H 0.486606 0.357066 0.750422 0.047 Uiso 1 1 calc R U . C 1
 C32 C 0.5440(2) 0.2936(3) 0.6869(2) 0.0381(8) Uani 1 1 d . . . . .
 H32 H 0.581212 0.331413 0.694128 0.046 Uiso 1 1 calc R U . D 1
 C33 C 0.54754(17) 0.2242(2) 0.64248(17) 0.0298(7) Uani 1 1 d . . . . .
 C34 C 0.37354(18) 0.1236(3) 0.65766(19) 0.0355(8) Uani 1 1 d . . . . .
 H34 H 0.386891 0.070176 0.631230 0.043 Uiso 1 1 calc R U . . .
 C35 C 0.31776(18) 0.1736(3) 0.6236(2) 0.0411(9) Uani 1 1 d . . . . .
 H35A H 0.336001 0.200740 0.585440 0.049 Uiso 1 1 calc R U . . .
 H35B H 0.285200 0.126551 0.611088 0.049 Uiso 1 1 calc R U . . .
 C36 C 0.2820(2) 0.2498(4) 0.6582(2) 0.0559(12) Uani 1 1 d . . . . .
 H36A H 0.245759 0.272848 0.632944 0.084 Uiso 1 1 calc R U . . .
 H36B H 0.312278 0.300615 0.666979 0.084 Uiso 1 1 calc R U . . .
 H36C H 0.264761 0.225082 0.696954 0.084 Uiso 1 1 calc R U . . .
 C37 C 0.3515(2) 0.0827(3) 0.7202(2) 0.0475(10) Uani 1 1 d . . . . .
 H37A H 0.389426 0.052892 0.740283 0.057 Uiso 1 1 calc R U . . .
 H37B H 0.336594 0.133786 0.747129 0.057 Uiso 1 1 calc R U . . .
 C38 C 0.2966(3) 0.0120(4) 0.7140(3) 0.0625(14) Uani 1 1 d . . . . .
 H38A H 0.310652 -0.038149 0.686737 0.094 Uiso 1 1 calc R U . . .
 H38B H 0.257831 0.042106 0.696758 0.094 Uiso 1 1 calc R U . . .
 H38C H 0.286135 -0.013288 0.754709 0.094 Uiso 1 1 calc R U . . .
 C39 C 0.61078(18) 0.2048(3) 0.6072(2) 0.0398(9) Uani 1 1 d . . . . .
 H39 H 0.615346 0.135997 0.604772 0.048 Uiso 1 1 calc R U . . .
 C40 C 0.6724(2) 0.2413(5) 0.6403(3) 0.0737(18) Uani 1 1 d . . . . .
 H40A H 0.710706 0.231357 0.613286 0.088 Uiso 1 1 calc R U . . .
 H40B H 0.667644 0.308764 0.646669 0.088 Uiso 1 1 calc R U . . .
 C41 C 0.6853(3) 0.1967(6) 0.7008(4) 0.094(3) Uani 1 1 d . . . . .
 H41A H 0.691925 0.130115 0.694903 0.141 Uiso 1 1 calc R U . . .
 H41B H 0.647919 0.206748 0.728213 0.141 Uiso 1 1 calc R U . . .
 H41C H 0.724587 0.223839 0.719259 0.141 Uiso 1 1 calc R U . . .
 C42 C 0.61037(19) 0.2404(3) 0.5411(2) 0.0432(10) Uani 1 1 d . . . . .
 H42A H 0.623255 0.306441 0.541109 0.052 Uiso 1 1 calc R U . . .
 H42B H 0.565279 0.236500 0.524758 0.052 Uiso 1 1 calc R U . . .
 C43 C 0.6560(2) 0.1872(4) 0.4981(2) 0.0542(12) Uani 1 1 d . . . . .
 H43A H 0.654468 0.214886 0.456887 0.081 Uiso 1 1 calc R U . . .
 H43B H 0.642042 0.122463 0.495750 0.081 Uiso 1 1 calc R U . . .
 H43C H 0.700758 0.190282 0.513960 0.081 Uiso 1 1 calc R U . . .
 C47 C 0.3393(3) 0.4719(5) 0.2790(3) 0.0673(15) Uani 1 1 d . . . . .
 H47A H 0.372530 0.423097 0.279992 0.101 Uiso 1 1 calc R U . . .
 H47B H 0.355799 0.524812 0.255485 0.101 Uiso 1 1 calc R U . . .
 H47C H 0.299580 0.448056 0.259312 0.101 Uiso 1 1 calc R U . . .
 C48 C 0.3946(3) 0.5688(4) 0.3915(3) 0.0688(15) Uani 1 1 d . . . . .
 H48A H 0.384244 0.596435 0.431529 0.103 Uiso 1 1 calc R U . . .
 H48B H 0.408585 0.617452 0.362929 0.103 Uiso 1 1 calc R U . . .
 H48C H 0.429807 0.523515 0.396436 0.103 Uiso 1 1 calc R U . . .
 C49 C 0.2578(3) 0.6046(4) 0.3523(4) 0.082(2) Uani 1 1 d . . . . .
 H49A H 0.217477 0.579560 0.334542 0.122 Uiso 1 1 calc R U . . .
 H49B H 0.275036 0.653235 0.325352 0.122 Uiso 1 1 calc R U . . .
 H49C H 0.248471 0.630701 0.392999 0.122 Uiso 1 1 calc R U . . .
 Si3 Si 0.35078(9) 0.56479(9) 0.62185(10) 0.0401(5) Uani 0.855(6) 1 d D . P E
 1
 Si4 Si 0.49008(9) 0.56224(14) 0.58618(11) 0.0312(4) Uani 0.855(6) 1 d D U P E
 1
 Na3 Na 0.44072(16) 0.35781(18) 0.59503(14) 0.0328(6) Uani 0.855(6) 1 d . . P E
 1
 N4 N 0.4147(2) 0.5153(3) 0.5862(3) 0.0314(9) Uani 0.855(6) 1 d D U P E 1
 C22 C 0.3185(3) -0.1174(4) 0.3365(3) 0.047(2) Uani 0.721(14) 1 d D . P A 1
 H22A H 0.336609 -0.074414 0.306058 0.071 Uiso 0.721(14) 1 calc R U P A 1
 H22B H 0.282092 -0.151690 0.318163 0.071 Uiso 0.721(14) 1 calc R U P A 1
 H22C H 0.352551 -0.160952 0.349506 0.071 Uiso 0.721(14) 1 calc R U P A 1
 C44 C 0.2246(7) 0.2708(12) 0.4629(9) 0.063(4) Uani 0.62(4) 1 d D . P F 1
 H44A H 0.247355 0.221252 0.440870 0.095 Uiso 0.62(4) 1 calc R U P F 1
 H44B H 0.179989 0.250934 0.472634 0.095 Uiso 0.62(4) 1 calc R U P F 1
 H44C H 0.247979 0.284846 0.501180 0.095 Uiso 0.62(4) 1 calc R U P F 1
 C45 C 0.1830(11) 0.3354(15) 0.3404(8) 0.061(4) Uani 0.62(4) 1 d D . P F 1
 H45A H 0.176677 0.387292 0.311970 0.092 Uiso 0.62(4) 1 calc R U P F 1
 H45B H 0.140657 0.307221 0.349897 0.092 Uiso 0.62(4) 1 calc R U P F 1
 H45C H 0.211522 0.289123 0.321183 0.092 Uiso 0.62(4) 1 calc R U P F 1
 C46 C 0.1600(5) 0.4549(13) 0.4497(12) 0.077(6) Uani 0.62(4) 1 d D . P F 1
 H46A H 0.174795 0.471618 0.491158 0.115 Uiso 0.62(4) 1 calc R U P F 1
 H46B H 0.118095 0.422420 0.452397 0.115 Uiso 0.62(4) 1 calc R U P F 1
 H46C H 0.154744 0.511146 0.424984 0.115 Uiso 0.62(4) 1 calc R U P F 1
 C50 C 0.3466(4) 0.5359(5) 0.7065(3) 0.0681(18) Uani 0.855(6) 1 d D U P E 1
 H50A H 0.343878 0.468677 0.711620 0.102 Uiso 0.855(6) 1 calc R U P E 1
 H50B H 0.307830 0.565005 0.724570 0.102 Uiso 0.855(6) 1 calc R U P E 1
 H50C H 0.385866 0.559151 0.727118 0.102 Uiso 0.855(6) 1 calc R U P E 1
 C51 C 0.2734(3) 0.5206(4) 0.5891(4) 0.0666(19) Uani 0.855(6) 1 d D U P E 1
 H51A H 0.267403 0.545547 0.547564 0.100 Uiso 0.855(6) 1 calc R U P E 1
 H51B H 0.236782 0.539912 0.615246 0.100 Uiso 0.855(6) 1 calc R U P E 1
 H51C H 0.274897 0.452851 0.587252 0.100 Uiso 0.855(6) 1 calc R U P E 1
 C52 C 0.3488(3) 0.6943(4) 0.6173(4) 0.0608(17) Uani 0.855(6) 1 d D U P E 1
 H52A H 0.389665 0.719475 0.633779 0.091 Uiso 0.855(6) 1 calc R U P E 1
 H52B H 0.311905 0.717717 0.641422 0.091 Uiso 0.855(6) 1 calc R U P E 1
 H52C H 0.343829 0.713325 0.574235 0.091 Uiso 0.855(6) 1 calc R U P E 1
 C53 C 0.5178(3) 0.6083(4) 0.6631(3) 0.0446(13) Uani 0.855(6) 1 d D U P E 1
 H53A H 0.488378 0.657845 0.676372 0.067 Uiso 0.855(6) 1 calc R U P E 1
 H53B H 0.562341 0.632635 0.659347 0.067 Uiso 0.855(6) 1 calc R U P E 1
 H53C H 0.517221 0.558186 0.693515 0.067 Uiso 0.855(6) 1 calc R U P E 1
 C54 C 0.5030(3) 0.6585(4) 0.5295(3) 0.0408(14) Uani 0.855(6) 1 d D U P E 1
 H54A H 0.496887 0.634939 0.487616 0.061 Uiso 0.855(6) 1 calc R U P E 1
 H54B H 0.547439 0.682876 0.533897 0.061 Uiso 0.855(6) 1 calc R U P E 1
 H54C H 0.471391 0.708067 0.537455 0.061 Uiso 0.855(6) 1 calc R U P E 1
 C55 C 0.5520(3) 0.4717(4) 0.5645(4) 0.0492(17) Uani 0.855(6) 1 d D U P E 1
 H55A H 0.553834 0.424264 0.596706 0.074 Uiso 0.855(6) 1 calc R U P E 1
 H55B H 0.595083 0.500647 0.560167 0.074 Uiso 0.855(6) 1 calc R U P E 1
 H55C H 0.539426 0.443055 0.525385 0.074 Uiso 0.855(6) 1 calc R U P E 1
 Si3A Si 0.3237(7) 0.5626(7) 0.5991(5) 0.052(3) Uani 0.145(6) 1 d D U P E 2
 Si4A Si 0.4651(10) 0.5588(12) 0.5862(9) 0.067(4) Uani 0.145(6) 1 d D U P E 2
 Na3A Na 0.4123(8) 0.3491(11) 0.5974(8) 0.028(3) Uani 0.145(6) 1 d . . P E 2
 N4A N 0.3926(10) 0.505(2) 0.586(2) 0.044(5) Uani 0.145(6) 1 d D U P E 2
 C22A C 0.3149(12) -0.1652(12) 0.3987(13) 0.094(11) Uani 0.279(14) 1 d D . P A
 2
 H22D H 0.314975 -0.197376 0.358950 0.141 Uiso 0.279(14) 1 calc R U P A 2
 H22E H 0.283777 -0.195160 0.426486 0.141 Uiso 0.279(14) 1 calc R U P A 2
 H22F H 0.358804 -0.167684 0.416673 0.141 Uiso 0.279(14) 1 calc R U P A 2
 C44A C 0.2136(13) 0.303(2) 0.4812(9) 0.060(6) Uani 0.38(4) 1 d D . P F 2
 H44D H 0.249289 0.257378 0.481465 0.090 Uiso 0.38(4) 1 calc R U P F 2
 H44E H 0.171633 0.270004 0.479596 0.090 Uiso 0.38(4) 1 calc R U P F 2
 H44F H 0.215638 0.340301 0.518604 0.090 Uiso 0.38(4) 1 calc R U P F 2
 C45A C 0.1980(15) 0.310(2) 0.3432(11) 0.059(8) Uani 0.38(4) 1 d D . P F 2
 H45D H 0.195126 0.350848 0.307514 0.088 Uiso 0.38(4) 1 calc R U P F 2
 H45E H 0.155568 0.280098 0.350213 0.088 Uiso 0.38(4) 1 calc R U P F 2
 H45F H 0.231097 0.261946 0.335466 0.088 Uiso 0.38(4) 1 calc R U P F 2
 C46A C 0.1549(10) 0.4693(16) 0.4157(17) 0.077(7) Uani 0.38(4) 1 d D . P F 2
 H46D H 0.162919 0.511183 0.450385 0.116 Uiso 0.38(4) 1 calc R U P F 2
 H46E H 0.112412 0.439146 0.420949 0.116 Uiso 0.38(4) 1 calc R U P F 2
 H46F H 0.155023 0.504725 0.377217 0.116 Uiso 0.38(4) 1 calc R U P F 2
 C50A C 0.2951(15) 0.636(2) 0.5334(12) 0.049(6) Uani 0.145(6) 1 d D U P E 2
 H50D H 0.257229 0.672266 0.546299 0.074 Uiso 0.145(6) 1 calc R U P E 2
 H50E H 0.282803 0.595731 0.498815 0.074 Uiso 0.145(6) 1 calc R U P E 2
 H50F H 0.330408 0.677277 0.520563 0.074 Uiso 0.145(6) 1 calc R U P E 2
 C51A C 0.2612(16) 0.474(3) 0.619(2) 0.066(8) Uani 0.145(6) 1 d D U P E 2
 H51D H 0.217660 0.502462 0.617169 0.100 Uiso 0.145(6) 1 calc R U P E 2
 H51E H 0.269268 0.451552 0.660942 0.100 Uiso 0.145(6) 1 calc R U P E 2
 H51F H 0.263771 0.422919 0.589965 0.100 Uiso 0.145(6) 1 calc R U P E 2
 C52A C 0.3342(18) 0.644(2) 0.6660(14) 0.057(6) Uani 0.145(6) 1 d D U P E 2
 H52D H 0.376888 0.634051 0.685250 0.085 Uiso 0.145(6) 1 calc R U P E 2
 H52E H 0.299591 0.633453 0.696353 0.085 Uiso 0.145(6) 1 calc R U P E 2
 H52F H 0.331556 0.708445 0.651279 0.085 Uiso 0.145(6) 1 calc R U P E 2
 C53A C 0.490(2) 0.592(4) 0.6664(15) 0.069(8) Uani 0.145(6) 1 d D U P E 2
 H53D H 0.482208 0.658136 0.672714 0.104 Uiso 0.145(6) 1 calc R U P E 2
 H53E H 0.536765 0.578808 0.672067 0.104 Uiso 0.145(6) 1 calc R U P E 2
 H53F H 0.464646 0.556168 0.696222 0.104 Uiso 0.145(6) 1 calc R U P E 2
 C54A C 0.479(2) 0.665(3) 0.538(2) 0.056(8) Uani 0.145(6) 1 d D U P E 2
 H54D H 0.481789 0.647483 0.494682 0.083 Uiso 0.145(6) 1 calc R U P E 2
 H54E H 0.520167 0.694535 0.550719 0.083 Uiso 0.145(6) 1 calc R U P E 2
 H54F H 0.442902 0.708349 0.544135 0.083 Uiso 0.145(6) 1 calc R U P E 2
 C55A C 0.526(2) 0.475(3) 0.556(3) 0.062(9) Uani 0.145(6) 1 d D U P E 2
 H55D H 0.534322 0.427135 0.586775 0.093 Uiso 0.145(6) 1 calc R U P E 2
 H55E H 0.567154 0.507922 0.546996 0.093 Uiso 0.145(6) 1 calc R U P E 2
 H55F H 0.509540 0.446885 0.518149 0.093 Uiso 0.145(6) 1 calc R U P E 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si1 N3 1.691(3) . ?
 Si1 C44 1.895(11) . ?
 Si1 C45 1.867(12) . ?
 Si1 C46 1.859(9) . ?
 Si1 C44A 1.850(15) . ?
 Si1 C45A 1.872(16) . ?
 Si1 C46A 1.897(13) . ?
 Si2 N3 1.681(4) . ?
 Si2 C47 1.883(6) . ?
 Si2 C48 1.883(6) . ?
 Si2 C49 1.879(5) . ?
 Mg1 O1 1.821(2) . ?
 Mg1 N1 2.026(3) . ?
 Mg1 N2 2.030(3) . ?
 Na1 O1 2.240(3) . ?
 Na1 N3 2.351(3) . ?
 Na1 C12 3.056(4) . ?
 Na1 C14 3.049(4) . ?
 Na1 C15 2.937(5) . ?
 Na1 C16 2.909(4) . ?
 Na1 C17 2.962(4) . ?
 Na2 O1 2.314(2) . ?
 Na2 N3 2.429(4) . ?
 Na2 N4 2.446(6) . ?
 Na2 N4A 2.24(4) . ?
 O1 Na3 2.262(4) . ?
 O1 Na3A 2.173(16) . ?
 N1 C1 1.337(4) . ?
 N1 C12 1.434(5) . ?
 N2 C3 1.345(4) . ?
 N2 C28 1.425(4) . ?
 C1 C2 1.418(5) . ?
 C1 C4 1.556(5) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.397(5) . ?
 C3 C8 1.560(5) . ?
 C4 C5 1.526(5) . ?
 C4 C6 1.539(6) . ?
 C4 C7 1.545(5) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.533(6) . ?
 C8 C10 1.538(6) . ?
 C8 C11 1.547(6) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.420(5) . ?
 C12 C17 1.411(5) . ?
 C13 C14 1.394(6) . ?
 C13 C18 1.528(7) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.369(7) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.394(6) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.403(5) . ?
 C17 C23 1.524(5) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.517(8) . ?
 C18 C21 1.550(6) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.572(9) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 H21C 0.9900 . ?
 C21 H21D 0.9900 . ?
 C21 C22 1.444(9) . ?
 C21 C22A 1.50(2) . ?
 C23 H23 1.0000 . ?
 C23 C24 1.538(6) . ?
 C23 C26 1.533(5) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.512(6) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.504(7) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.412(5) . ?
 C28 C33 1.422(5) . ?
 C28 Na3 3.035(4) . ?
 C29 C30 1.409(5) . ?
 C29 C34 1.513(5) . ?
 C29 Na3 2.964(4) . ?
 C29 Na3A 2.860(17) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.387(6) . ?
 C30 Na3 2.944(5) . ?
 C30 Na3A 2.866(17) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.381(6) . ?
 C31 Na3 2.981(5) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.394(5) . ?
 C32 Na3 3.052(5) . ?
 C33 C39 1.530(5) . ?
 C33 Na3 3.094(5) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.540(6) . ?
 C34 C37 1.548(6) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.522(6) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.524(6) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.545(6) . ?
 C39 C42 1.526(6) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.488(11) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.528(6) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 Si3 N4 1.680(5) . ?
 Si3 C50 1.886(7) . ?
 Si3 C51 1.850(6) . ?
 Si3 C52 1.874(6) . ?
 Si4 N4 1.685(4) . ?
 Si4 C53 1.886(6) . ?
 Si4 C54 1.876(6) . ?
 Si4 C55 1.882(6) . ?
 Na3 N4 2.346(5) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 Si3A N4A 1.663(19) . ?
 Si3A C50A 1.870(18) . ?
 Si3A C51A 1.856(18) . ?
 Si3A C52A 1.886(18) . ?
 Si4A N4A 1.676(19) . ?
 Si4A C53A 1.878(19) . ?
 Si4A C54A 1.877(19) . ?
 Si4A C55A 1.858(19) . ?
 Na3A N4A 2.30(4) . ?
 C22A H22D 0.9800 . ?
 C22A H22E 0.9800 . ?
 C22A H22F 0.9800 . ?
 C44A H44D 0.9800 . ?
 C44A H44E 0.9800 . ?
 C44A H44F 0.9800 . ?
 C45A H45D 0.9800 . ?
 C45A H45E 0.9800 . ?
 C45A H45F 0.9800 . ?
 C46A H46D 0.9800 . ?
 C46A H46E 0.9800 . ?
 C46A H46F 0.9800 . ?
 C50A H50D 0.9800 . ?
 C50A H50E 0.9800 . ?
 C50A H50F 0.9800 . ?
 C51A H51D 0.9800 . ?
 C51A H51E 0.9800 . ?
 C51A H51F 0.9800 . ?
 C52A H52D 0.9800 . ?
 C52A H52E 0.9800 . ?
 C52A H52F 0.9800 . ?
 C53A H53D 0.9800 . ?
 C53A H53E 0.9800 . ?
 C53A H53F 0.9800 . ?
 C54A H54D 0.9800 . ?
 C54A H54E 0.9800 . ?
 C54A H54F 0.9800 . ?
 C55A H55D 0.9800 . ?
 C55A H55E 0.9800 . ?
 C55A H55F 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Si1 C44 108.9(4) . . ?
 N3 Si1 C45 116.3(8) . . ?
 N3 Si1 C46 116.2(4) . . ?
 N3 Si1 C44A 111.7(8) . . ?
 N3 Si1 C45A 111.5(9) . . ?
 N3 Si1 C46A 114.1(8) . . ?
 C45 Si1 C44 103.1(9) . . ?
 C46 Si1 C44 105.3(7) . . ?
 C46 Si1 C45 105.9(7) . . ?
 C44A Si1 C45A 108.2(12) . . ?
 C44A Si1 C46A 108.7(9) . . ?
 C45A Si1 C46A 102.0(12) . . ?
 N3 Si2 C47 113.5(2) . . ?
 N3 Si2 C48 110.0(2) . . ?
 N3 Si2 C49 115.1(3) . . ?
 C47 Si2 C48 107.5(3) . . ?
 C49 Si2 C47 105.8(3) . . ?
 C49 Si2 C48 104.4(3) . . ?
 O1 Mg1 N1 132.72(13) . . ?
 O1 Mg1 N2 132.07(12) . . ?
 N1 Mg1 N2 95.18(11) . . ?
 O1 Na1 N3 106.24(12) . . ?
 O1 Na1 C12 86.80(9) . . ?
 O1 Na1 C14 127.31(12) . . ?
 O1 Na1 C15 141.81(11) . . ?
 O1 Na1 C16 122.30(11) . . ?
 O1 Na1 C17 95.71(10) . . ?
 N3 Na1 C12 166.27(13) . . ?
 N3 Na1 C14 123.13(13) . . ?
 N3 Na1 C15 111.27(13) . . ?
 N3 Na1 C16 119.36(13) . . ?
 N3 Na1 C17 143.12(13) . . ?
 C14 Na1 C12 46.56(10) . . ?
 C15 Na1 C12 55.30(11) . . ?
 C15 Na1 C14 26.36(14) . . ?
 C15 Na1 C17 48.67(10) . . ?
 C16 Na1 C12 47.68(10) . . ?
 C16 Na1 C14 47.37(13) . . ?
 C16 Na1 C15 27.59(13) . . ?
 C16 Na1 C17 27.63(10) . . ?
 C17 Na1 C12 27.06(10) . . ?
 C17 Na1 C14 55.53(11) . . ?
 O1 Na2 N3 101.45(11) . . ?
 O1 Na2 N4 101.40(14) . . ?
 N3 Na2 N4 156.85(15) . . ?
 N4A Na2 O1 103.3(9) . . ?
 N4A Na2 N3 151.5(6) . . ?
 Mg1 O1 Na1 102.71(12) . . ?
 Mg1 O1 Na2 174.44(14) . . ?
 Mg1 O1 Na3 102.22(13) . . ?
 Mg1 O1 Na3A 106.9(5) . . ?
 Na1 O1 Na2 77.45(9) . . ?
 Na1 O1 Na3 155.07(13) . . ?
 Na3 O1 Na2 77.69(10) . . ?
 Na3A O1 Na1 147.1(4) . . ?
 Na3A O1 Na2 74.5(4) . . ?
 C1 N1 Mg1 123.8(2) . . ?
 C1 N1 C12 128.9(3) . . ?
 C12 N1 Mg1 107.0(2) . . ?
 C3 N2 Mg1 123.7(2) . . ?
 C3 N2 C28 128.5(3) . . ?
 C28 N2 Mg1 107.00(19) . . ?
 Si1 N3 Na1 100.69(16) . . ?
 Si1 N3 Na2 121.06(18) . . ?
 Si2 N3 Si1 125.35(19) . . ?
 Si2 N3 Na1 121.77(17) . . ?
 Si2 N3 Na2 104.17(16) . . ?
 Na1 N3 Na2 73.17(10) . . ?
 N1 C1 C2 121.2(3) . . ?
 N1 C1 C4 124.9(3) . . ?
 C2 C1 C4 113.9(3) . . ?
 C1 C2 H2 112.7 . . ?
 C3 C2 C1 134.6(3) . . ?
 C3 C2 H2 112.7 . . ?
 N2 C3 C2 121.3(3) . . ?
 N2 C3 C8 124.8(3) . . ?
 C2 C3 C8 113.7(3) . . ?
 C5 C4 C1 116.0(3) . . ?
 C5 C4 C6 107.2(3) . . ?
 C5 C4 C7 106.5(3) . . ?
 C6 C4 C1 107.3(3) . . ?
 C6 C4 C7 108.7(3) . . ?
 C7 C4 C1 110.9(3) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 116.0(3) . . ?
 C9 C8 C10 107.0(4) . . ?
 C9 C8 C11 106.4(4) . . ?
 C10 C8 C3 111.5(3) . . ?
 C10 C8 C11 109.8(4) . . ?
 C11 C8 C3 105.8(3) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N1 C12 Na1 109.3(2) . . ?
 C13 C12 Na1 80.1(2) . . ?
 C13 C12 N1 118.2(3) . . ?
 C17 C12 Na1 72.74(18) . . ?
 C17 C12 N1 120.1(3) . . ?
 C17 C12 C13 120.9(3) . . ?
 C12 C13 C18 120.5(4) . . ?
 C14 C13 C12 118.1(4) . . ?
 C14 C13 C18 121.4(4) . . ?
 Na1 C14 H14 118.6 . . ?
 C13 C14 Na1 80.7(2) . . ?
 C13 C14 H14 119.2 . . ?
 C15 C14 Na1 72.3(2) . . ?
 C15 C14 C13 121.7(4) . . ?
 C15 C14 H14 119.2 . . ?
 Na1 C15 H15 114.2 . . ?
 C14 C15 Na1 81.4(3) . . ?
 C14 C15 H15 119.9 . . ?
 C14 C15 C16 120.2(4) . . ?
 C16 C15 Na1 75.1(2) . . ?
 C16 C15 H15 119.9 . . ?
 Na1 C16 H16 115.3 . . ?
 C15 C16 Na1 77.3(3) . . ?
 C15 C16 H16 119.6 . . ?
 C15 C16 C17 120.7(4) . . ?
 C17 C16 Na1 78.3(2) . . ?
 C17 C16 H16 119.6 . . ?
 C12 C17 Na1 80.2(2) . . ?
 C12 C17 C23 120.7(3) . . ?
 C16 C17 Na1 74.1(2) . . ?
 C16 C17 C12 118.3(3) . . ?
 C16 C17 C23 121.0(4) . . ?
 C23 C17 Na1 118.6(2) . . ?
 C13 C18 H18 106.1 . . ?
 C13 C18 C21 114.1(4) . . ?
 C19 C18 C13 115.1(4) . . ?
 C19 C18 H18 106.1 . . ?
 C19 C18 C21 108.7(4) . . ?
 C21 C18 H18 106.1 . . ?
 C18 C19 H19A 108.7 . . ?
 C18 C19 H19B 108.7 . . ?
 C18 C19 C20 114.4(5) . . ?
 H19A C19 H19B 107.6 . . ?
 C20 C19 H19A 108.7 . . ?
 C20 C19 H19B 108.7 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 108.1 . . ?
 C18 C21 H21B 108.1 . . ?
 C18 C21 H21C 109.9 . . ?
 C18 C21 H21D 109.9 . . ?
 H21A C21 H21B 107.3 . . ?
 H21C C21 H21D 108.3 . . ?
 C22 C21 C18 116.7(5) . . ?
 C22 C21 H21A 108.1 . . ?
 C22 C21 H21B 108.1 . . ?
 C22A C21 C18 109.0(11) . . ?
 C22A C21 H21C 109.9 . . ?
 C22A C21 H21D 109.9 . . ?
 C17 C23 H23 106.4 . . ?
 C17 C23 C24 109.9(3) . . ?
 C17 C23 C26 113.6(3) . . ?
 C24 C23 H23 106.4 . . ?
 C26 C23 H23 106.4 . . ?
 C26 C23 C24 113.4(3) . . ?
 C23 C24 H24A 109.1 . . ?
 C23 C24 H24B 109.1 . . ?
 H24A C24 H24B 107.8 . . ?
 C25 C24 C23 112.6(4) . . ?
 C25 C24 H24A 109.1 . . ?
 C25 C24 H24B 109.1 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 108.2 . . ?
 C23 C26 H26B 108.2 . . ?
 H26A C26 H26B 107.4 . . ?
 C27 C26 C23 116.3(4) . . ?
 C27 C26 H26A 108.2 . . ?
 C27 C26 H26B 108.2 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 N2 C28 Na3 109.9(2) . . ?
 C29 C28 N2 120.4(3) . . ?
 C29 C28 C33 120.5(3) . . ?
 C29 C28 Na3 73.58(19) . . ?
 C33 C28 N2 118.3(3) . . ?
 C33 C28 Na3 78.9(2) . . ?
 C28 C29 C34 121.9(3) . . ?
 C28 C29 Na3 79.2(2) . . ?
 C28 C29 Na3A 88.8(4) . . ?
 C30 C29 C28 118.4(3) . . ?
 C30 C29 C34 119.7(3) . . ?
 C30 C29 Na3 75.4(2) . . ?
 C30 C29 Na3A 76.0(4) . . ?
 C34 C29 Na3 117.4(2) . . ?
 C34 C29 Na3A 106.8(4) . . ?
 C29 C30 H30 119.5 . . ?
 C29 C30 Na3 77.0(2) . . ?
 C29 C30 Na3A 75.5(4) . . ?
 C31 C30 C29 121.1(3) . . ?
 C31 C30 H30 119.5 . . ?
 C31 C30 Na3 78.0(2) . . ?
 C31 C30 Na3A 88.4(4) . . ?
 Na3 C30 H30 116.1 . . ?
 C30 C31 H31 120.1 . . ?
 C30 C31 Na3 74.9(2) . . ?
 C32 C31 C30 119.8(3) . . ?
 C32 C31 H31 120.1 . . ?
 C32 C31 Na3 79.6(3) . . ?
 Na3 C31 H31 116.0 . . ?
 C31 C32 H32 119.1 . . ?
 C31 C32 C33 121.7(4) . . ?
 C31 C32 Na3 73.9(2) . . ?
 C33 C32 H32 119.1 . . ?
 C33 C32 Na3 78.6(2) . . ?
 Na3 C32 H32 119.2 . . ?
 C28 C33 C39 120.1(3) . . ?
 C28 C33 Na3 74.30(19) . . ?
 C32 C33 C28 118.4(3) . . ?
 C32 C33 C39 121.5(3) . . ?
 C32 C33 Na3 75.2(2) . . ?
 C39 C33 Na3 123.0(3) . . ?
 C29 C34 H34 106.8 . . ?
 C29 C34 C35 113.2(3) . . ?
 C29 C34 C37 110.2(3) . . ?
 C35 C34 H34 106.8 . . ?
 C35 C34 C37 112.6(3) . . ?
 C37 C34 H34 106.8 . . ?
 C34 C35 H35A 108.0 . . ?
 C34 C35 H35B 108.0 . . ?
 H35A C35 H35B 107.2 . . ?
 C36 C35 C34 117.3(4) . . ?
 C36 C35 H35A 108.0 . . ?
 C36 C35 H35B 108.0 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 108.9 . . ?
 C34 C37 H37B 108.9 . . ?
 H37A C37 H37B 107.7 . . ?
 C38 C37 C34 113.2(4) . . ?
 C38 C37 H37A 108.9 . . ?
 C38 C37 H37B 108.9 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 106.7 . . ?
 C33 C39 C40 113.2(4) . . ?
 C40 C39 H39 106.7 . . ?
 C42 C39 C33 113.9(3) . . ?
 C42 C39 H39 106.7 . . ?
 C42 C39 C40 109.2(4) . . ?
 C39 C40 H40A 108.7 . . ?
 C39 C40 H40B 108.7 . . ?
 H40A C40 H40B 107.6 . . ?
 C41 C40 C39 114.2(5) . . ?
 C41 C40 H40A 108.7 . . ?
 C41 C40 H40B 108.7 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 108.8 . . ?
 C39 C42 H42B 108.8 . . ?
 C39 C42 C43 113.7(4) . . ?
 H42A C42 H42B 107.7 . . ?
 C43 C42 H42A 108.8 . . ?
 C43 C42 H42B 108.8 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 Si2 C47 H47A 109.5 . . ?
 Si2 C47 H47B 109.5 . . ?
 Si2 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 N4 Si3 C50 113.0(3) . . ?
 N4 Si3 C51 110.0(3) . . ?
 N4 Si3 C52 114.6(3) . . ?
 C51 Si3 C50 105.0(3) . . ?
 C51 Si3 C52 107.8(3) . . ?
 C52 Si3 C50 105.7(3) . . ?
 N4 Si4 C53 114.7(3) . . ?
 N4 Si4 C54 115.3(3) . . ?
 N4 Si4 C55 109.7(3) . . ?
 C54 Si4 C53 106.1(3) . . ?
 C54 Si4 C55 104.9(3) . . ?
 C55 Si4 C53 105.3(3) . . ?
 O1 Na3 C28 86.52(12) . . ?
 O1 Na3 C29 94.44(13) . . ?
 O1 Na3 C30 120.70(14) . . ?
 O1 Na3 C31 141.13(14) . . ?
 O1 Na3 C32 128.59(14) . . ?
 O1 Na3 C33 102.38(13) . . ?
 O1 Na3 N4 106.20(19) . . ?
 C28 Na3 C32 46.83(10) . . ?
 C28 Na3 C33 26.81(9) . . ?
 C29 Na3 C28 27.20(10) . . ?
 C29 Na3 C31 48.35(11) . . ?
 C29 Na3 C32 55.50(12) . . ?
 C29 Na3 C33 47.88(10) . . ?
 C30 Na3 C28 47.79(10) . . ?
 C30 Na3 C29 27.59(11) . . ?
 C30 Na3 C31 27.06(12) . . ?
 C30 Na3 C32 47.05(12) . . ?
 C30 Na3 C33 55.29(11) . . ?
 C31 Na3 C28 55.42(11) . . ?
 C31 Na3 C32 26.43(12) . . ?
 C31 Na3 C33 46.99(11) . . ?
 C32 Na3 C33 26.21(10) . . ?
 N4 Na3 C28 167.0(2) . . ?
 N4 Na3 C29 149.1(2) . . ?
 N4 Na3 C30 123.8(2) . . ?
 N4 Na3 C31 112.3(2) . . ?
 N4 Na3 C32 120.41(19) . . ?
 N4 Na3 C33 142.52(17) . . ?
 Si3 N4 Na2 104.9(2) . . ?
 Si3 N4 Si4 122.8(3) . . ?
 Si3 N4 Na3 123.5(3) . . ?
 Si4 N4 Na2 122.6(3) . . ?
 Si4 N4 Na3 100.5(2) . . ?
 Na3 N4 Na2 73.57(16) . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 Si1 C44 H44A 109.5 . . ?
 Si1 C44 H44B 109.5 . . ?
 Si1 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si3 C50 H50A 109.5 . . ?
 Si3 C50 H50B 109.5 . . ?
 Si3 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 Si3 C51 H51A 109.5 . . ?
 Si3 C51 H51B 109.5 . . ?
 Si3 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 Si3 C52 H52A 109.5 . . ?
 Si3 C52 H52B 109.5 . . ?
 Si3 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 Si4 C53 H53A 109.5 . . ?
 Si4 C53 H53B 109.5 . . ?
 Si4 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 Si4 C54 H54A 109.5 . . ?
 Si4 C54 H54B 109.5 . . ?
 Si4 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 Si4 C55 H55A 109.5 . . ?
 Si4 C55 H55B 109.5 . . ?
 Si4 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 N4A Si3A C50A 115(2) . . ?
 N4A Si3A C51A 106.3(18) . . ?
 N4A Si3A C52A 110.3(18) . . ?
 C50A Si3A C52A 105.7(16) . . ?
 C51A Si3A C50A 111(2) . . ?
 C51A Si3A C52A 109(2) . . ?
 N4A Si4A C53A 111(2) . . ?
 N4A Si4A C54A 121(2) . . ?
 N4A Si4A C55A 107(2) . . ?
 C54A Si4A C53A 105(3) . . ?
 C55A Si4A C53A 108(3) . . ?
 C55A Si4A C54A 103(2) . . ?
 O1 Na3A C29 99.4(6) . . ?
 O1 Na3A C30 127.9(7) . . ?
 O1 Na3A N4A 106.0(14) . . ?
 C29 Na3A C30 28.5(2) . . ?
 N4A Na3A C29 154.5(14) . . ?
 N4A Na3A C30 126.1(14) . . ?
 Na2 N4A Na3A 73.5(10) . . ?
 Si3A N4A Na2 99.8(17) . . ?
 Si3A N4A Si4A 121.2(19) . . ?
 Si3A N4A Na3A 128.5(16) . . ?
 Si4A N4A Na2 113(2) . . ?
 Si4A N4A Na3A 107.5(14) . . ?
 C21 C22A H22D 109.5 . . ?
 C21 C22A H22E 109.5 . . ?
 C21 C22A H22F 109.5 . . ?
 H22D C22A H22E 109.5 . . ?
 H22D C22A H22F 109.5 . . ?
 H22E C22A H22F 109.5 . . ?
 Si1 C44A H44D 109.5 . . ?
 Si1 C44A H44E 109.5 . . ?
 Si1 C44A H44F 109.5 . . ?
 H44D C44A H44E 109.5 . . ?
 H44D C44A H44F 109.5 . . ?
 H44E C44A H44F 109.5 . . ?
 Si1 C45A H45D 109.5 . . ?
 Si1 C45A H45E 109.5 . . ?
 Si1 C45A H45F 109.5 . . ?
 H45D C45A H45E 109.5 . . ?
 H45D C45A H45F 109.5 . . ?
 H45E C45A H45F 109.5 . . ?
 Si1 C46A H46D 109.5 . . ?
 Si1 C46A H46E 109.5 . . ?
 Si1 C46A H46F 109.5 . . ?
 H46D C46A H46E 109.5 . . ?
 H46D C46A H46F 109.5 . . ?
 H46E C46A H46F 109.5 . . ?
 Si3A C50A H50D 109.5 . . ?
 Si3A C50A H50E 109.5 . . ?
 Si3A C50A H50F 109.5 . . ?
 H50D C50A H50E 109.5 . . ?
 H50D C50A H50F 109.5 . . ?
 H50E C50A H50F 109.5 . . ?
 Si3A C51A H51D 109.5 . . ?
 Si3A C51A H51E 109.5 . . ?
 Si3A C51A H51F 109.5 . . ?
 H51D C51A H51E 109.5 . . ?
 H51D C51A H51F 109.5 . . ?
 H51E C51A H51F 109.5 . . ?
 Si3A C52A H52D 109.5 . . ?
 Si3A C52A H52E 109.5 . . ?
 Si3A C52A H52F 109.5 . . ?
 H52D C52A H52E 109.5 . . ?
 H52D C52A H52F 109.5 . . ?
 H52E C52A H52F 109.5 . . ?
 Si4A C53A H53D 109.5 . . ?
 Si4A C53A H53E 109.5 . . ?
 Si4A C53A H53F 109.5 . . ?
 H53D C53A H53E 109.5 . . ?
 H53D C53A H53F 109.5 . . ?
 H53E C53A H53F 109.5 . . ?
 Si4A C54A H54D 109.5 . . ?
 Si4A C54A H54E 109.5 . . ?
 Si4A C54A H54F 109.5 . . ?
 H54D C54A H54E 109.5 . . ?
 H54D C54A H54F 109.5 . . ?
 H54E C54A H54F 109.5 . . ?
 Si4A C55A H55D 109.5 . . ?
 Si4A C55A H55E 109.5 . . ?
 Si4A C55A H55F 109.5 . . ?
 H55D C55A H55E 109.5 . . ?
 H55D C55A H55F 109.5 . . ?
 H55E C55A H55F 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N1 C1 C2 5.8(5) . . . . ?
 Mg1 N1 C1 C4 -170.9(3) . . . . ?
 Mg1 N1 C12 Na1 -1.5(2) . . . . ?
 Mg1 N1 C12 C13 -90.4(3) . . . . ?
 Mg1 N1 C12 C17 79.3(3) . . . . ?
 Mg1 N2 C3 C2 1.1(5) . . . . ?
 Mg1 N2 C3 C8 -174.2(3) . . . . ?
 Mg1 N2 C28 C29 79.1(3) . . . . ?
 Mg1 N2 C28 C33 -90.9(3) . . . . ?
 Mg1 N2 C28 Na3 -3.1(2) . . . . ?
 Na1 C12 C13 C14 60.2(3) . . . . ?
 Na1 C12 C13 C18 -119.5(4) . . . . ?
 Na1 C12 C17 C16 -65.9(3) . . . . ?
 Na1 C12 C17 C23 117.6(3) . . . . ?
 Na1 C14 C15 C16 67.0(4) . . . . ?
 Na1 C15 C16 C17 67.9(3) . . . . ?
 Na1 C16 C17 C12 69.3(3) . . . . ?
 Na1 C16 C17 C23 -114.2(3) . . . . ?
 Na1 C17 C23 C24 -138.4(3) . . . . ?
 Na1 C17 C23 C26 -10.0(4) . . . . ?
 N1 Mg1 O1 Na1 14.4(2) . . . . ?
 N1 Mg1 O1 Na3 -165.07(16) . . . . ?
 N1 Mg1 O1 Na3A 179.9(5) . . . . ?
 N1 C1 C2 C3 -1.5(7) . . . . ?
 N1 C1 C4 C5 -8.9(5) . . . . ?
 N1 C1 C4 C6 110.9(4) . . . . ?
 N1 C1 C4 C7 -130.5(4) . . . . ?
 N1 C12 C13 C14 166.8(3) . . . . ?
 N1 C12 C13 C18 -12.8(5) . . . . ?
 N1 C12 C17 Na1 -102.7(3) . . . . ?
 N1 C12 C17 C16 -168.6(3) . . . . ?
 N1 C12 C17 C23 14.9(5) . . . . ?
 N2 Mg1 O1 Na1 -163.17(13) . . . . ?
 N2 Mg1 O1 Na3 17.4(2) . . . . ?
 N2 Mg1 O1 Na3A 2.3(5) . . . . ?
 N2 C3 C8 C9 -8.6(6) . . . . ?
 N2 C3 C8 C10 -131.5(4) . . . . ?
 N2 C3 C8 C11 109.1(4) . . . . ?
 N2 C28 C29 C30 -170.6(3) . . . . ?
 N2 C28 C29 C34 11.8(5) . . . . ?
 N2 C28 C29 Na3 -103.9(3) . . . . ?
 N2 C28 C29 Na3A -97.3(4) . . . . ?
 N2 C28 C33 C32 169.9(3) . . . . ?
 N2 C28 C33 C39 -12.6(5) . . . . ?
 N2 C28 C33 Na3 106.8(3) . . . . ?
 C1 N1 C12 Na1 173.3(3) . . . . ?
 C1 N1 C12 C13 84.4(5) . . . . ?
 C1 N1 C12 C17 -105.9(4) . . . . ?
 C1 C2 C3 N2 -2.4(6) . . . . ?
 C1 C2 C3 C8 173.4(4) . . . . ?
 C2 C1 C4 C5 174.2(3) . . . . ?
 C2 C1 C4 C6 -66.0(4) . . . . ?
 C2 C1 C4 C7 52.5(4) . . . . ?
 C2 C3 C8 C9 175.8(4) . . . . ?
 C2 C3 C8 C10 52.9(5) . . . . ?
 C2 C3 C8 C11 -66.5(4) . . . . ?
 C3 N2 C28 C29 -110.8(4) . . . . ?
 C3 N2 C28 C33 79.1(4) . . . . ?
 C3 N2 C28 Na3 167.0(3) . . . . ?
 C4 C1 C2 C3 175.5(4) . . . . ?
 C12 N1 C1 C2 -168.2(3) . . . . ?
 C12 N1 C1 C4 15.0(6) . . . . ?
 C12 C13 C14 Na1 -60.2(3) . . . . ?
 C12 C13 C14 C15 2.1(6) . . . . ?
 C12 C13 C18 C19 84.6(5) . . . . ?
 C12 C13 C18 C21 -148.8(4) . . . . ?
 C12 C17 C23 C24 126.0(3) . . . . ?
 C12 C17 C23 C26 -105.7(4) . . . . ?
 C13 C12 C17 Na1 66.7(3) . . . . ?
 C13 C12 C17 C16 0.8(5) . . . . ?
 C13 C12 C17 C23 -175.7(3) . . . . ?
 C13 C14 C15 Na1 -66.6(4) . . . . ?
 C13 C14 C15 C16 0.4(6) . . . . ?
 C13 C18 C19 C20 -150.9(4) . . . . ?
 C13 C18 C21 C22 61.8(7) . . . . ?
 C13 C18 C21 C22A 129.4(11) . . . . ?
 C14 C13 C18 C19 -95.0(5) . . . . ?
 C14 C13 C18 C21 31.6(6) . . . . ?
 C14 C15 C16 Na1 -70.4(4) . . . . ?
 C14 C15 C16 C17 -2.5(6) . . . . ?
 C15 C16 C17 Na1 -67.4(3) . . . . ?
 C15 C16 C17 C12 1.8(5) . . . . ?
 C15 C16 C17 C23 178.3(3) . . . . ?
 C16 C17 C23 C24 -50.4(4) . . . . ?
 C16 C17 C23 C26 77.9(4) . . . . ?
 C17 C12 C13 C14 -2.7(5) . . . . ?
 C17 C12 C13 C18 177.6(4) . . . . ?
 C17 C23 C24 C25 -167.3(3) . . . . ?
 C17 C23 C26 C27 -70.9(5) . . . . ?
 C18 C13 C14 Na1 119.4(4) . . . . ?
 C18 C13 C14 C15 -178.2(4) . . . . ?
 C19 C18 C21 C22 -168.3(6) . . . . ?
 C19 C18 C21 C22A -100.7(12) . . . . ?
 C21 C18 C19 C20 79.8(6) . . . . ?
 C24 C23 C26 C27 55.6(5) . . . . ?
 C26 C23 C24 C25 64.3(5) . . . . ?
 C28 N2 C3 C2 -167.4(3) . . . . ?
 C28 N2 C3 C8 17.3(5) . . . . ?
 C28 C29 C30 C31 1.7(5) . . . . ?
 C28 C29 C30 Na3 68.9(3) . . . . ?
 C28 C29 C30 Na3A 80.8(4) . . . . ?
 C28 C29 C34 C35 -107.1(4) . . . . ?
 C28 C29 C34 C37 125.7(4) . . . . ?
 C28 C33 C39 C40 -156.6(4) . . . . ?
 C28 C33 C39 C42 77.9(5) . . . . ?
 C29 C28 C33 C32 -0.2(5) . . . . ?
 C29 C28 C33 C39 177.3(3) . . . . ?
 C29 C28 C33 Na3 -63.3(3) . . . . ?
 C29 C30 C31 C32 -1.7(6) . . . . ?
 C29 C30 C31 Na3 66.6(3) . . . . ?
 C29 C34 C35 C36 -71.2(5) . . . . ?
 C29 C34 C37 C38 -172.6(4) . . . . ?
 C30 C29 C34 C35 75.3(4) . . . . ?
 C30 C29 C34 C37 -51.8(5) . . . . ?
 C30 C31 C32 C33 0.7(6) . . . . ?
 C30 C31 C32 Na3 65.8(4) . . . . ?
 C31 C32 C33 C28 0.2(6) . . . . ?
 C31 C32 C33 C39 -177.3(4) . . . . ?
 C31 C32 C33 Na3 62.8(4) . . . . ?
 C32 C33 C39 C40 20.9(6) . . . . ?
 C32 C33 C39 C42 -104.6(4) . . . . ?
 C33 C28 C29 C30 -0.8(5) . . . . ?
 C33 C28 C29 C34 -178.4(3) . . . . ?
 C33 C28 C29 Na3 66.0(3) . . . . ?
 C33 C28 C29 Na3A 72.6(5) . . . . ?
 C33 C39 C40 C41 63.4(6) . . . . ?
 C33 C39 C42 C43 -154.0(4) . . . . ?
 C34 C29 C30 C31 179.4(3) . . . . ?
 C34 C29 C30 Na3 -113.5(3) . . . . ?
 C34 C29 C30 Na3A -101.6(5) . . . . ?
 C35 C34 C37 C38 60.0(5) . . . . ?
 C37 C34 C35 C36 54.7(5) . . . . ?
 C40 C39 C42 C43 78.3(5) . . . . ?
 C42 C39 C40 C41 -168.5(5) . . . . ?
 C47 Si2 N3 Si1 -85.1(3) . . . . ?
 C47 Si2 N3 Na1 49.9(3) . . . . ?
 C47 Si2 N3 Na2 128.6(2) . . . . ?
 C48 Si2 N3 Si1 154.5(3) . . . . ?
 C48 Si2 N3 Na1 -70.6(3) . . . . ?
 C48 Si2 N3 Na2 8.2(3) . . . . ?
 C49 Si2 N3 Si1 36.9(4) . . . . ?
 C49 Si2 N3 Na1 171.9(3) . . . . ?
 C49 Si2 N3 Na2 -109.3(3) . . . . ?
 Na3 C28 C29 C30 -66.8(3) . . . . ?
 Na3 C28 C29 C34 115.6(3) . . . . ?
 Na3 C28 C33 C32 63.1(3) . . . . ?
 Na3 C28 C33 C39 -119.4(3) . . . . ?
 Na3 C29 C30 C31 -67.1(3) . . . . ?
 Na3 C29 C34 C35 -12.9(4) . . . . ?
 Na3 C29 C34 C37 -140.0(3) . . . . ?
 Na3 C30 C31 C32 -68.3(4) . . . . ?
 Na3 C31 C32 C33 -65.1(4) . . . . ?
 Na3 C32 C33 C28 -62.6(3) . . . . ?
 Na3 C32 C33 C39 119.9(4) . . . . ?
 Na3 C33 C39 C40 113.3(4) . . . . ?
 Na3 C33 C39 C42 -12.3(4) . . . . ?
 C44 Si1 N3 Si2 172.8(8) . . . . ?
 C44 Si1 N3 Na1 30.5(8) . . . . ?
 C44 Si1 N3 Na2 -46.2(8) . . . . ?
 C45 Si1 N3 Si2 57.0(8) . . . . ?
 C45 Si1 N3 Na1 -85.3(7) . . . . ?
 C45 Si1 N3 Na2 -162.0(7) . . . . ?
 C46 Si1 N3 Si2 -68.7(11) . . . . ?
 C46 Si1 N3 Na1 149.0(10) . . . . ?
 C46 Si1 N3 Na2 72.3(10) . . . . ?
 C50 Si3 N4 Na2 129.3(3) . . . . ?
 C50 Si3 N4 Si4 -83.9(4) . . . . ?
 C50 Si3 N4 Na3 49.4(4) . . . . ?
 C51 Si3 N4 Na2 12.3(4) . . . . ?
 C51 Si3 N4 Si4 159.0(4) . . . . ?
 C51 Si3 N4 Na3 -67.7(5) . . . . ?
 C52 Si3 N4 Na2 -109.4(3) . . . . ?
 C52 Si3 N4 Si4 37.3(6) . . . . ?
 C52 Si3 N4 Na3 170.6(3) . . . . ?
 C53 Si4 N4 Na2 -175.2(3) . . . . ?
 C53 Si4 N4 Si3 43.9(5) . . . . ?
 C53 Si4 N4 Na3 -98.0(3) . . . . ?
 C54 Si4 N4 Na2 61.2(4) . . . . ?
 C54 Si4 N4 Si3 -79.8(5) . . . . ?
 C54 Si4 N4 Na3 138.3(3) . . . . ?
 C55 Si4 N4 Na2 -56.9(4) . . . . ?
 C55 Si4 N4 Si3 162.1(4) . . . . ?
 C55 Si4 N4 Na3 20.2(4) . . . . ?
 Na3A C29 C30 C31 -79.1(5) . . . . ?
 Na3A C29 C34 C35 -7.8(5) . . . . ?
 Na3A C29 C34 C37 -135.0(4) . . . . ?
 Na3A C30 C31 C32 -73.7(5) . . . . ?
 C44A Si1 N3 Si2 -166.3(11) . . . . ?
 C44A Si1 N3 Na1 51.5(11) . . . . ?
 C44A Si1 N3 Na2 -25.2(11) . . . . ?
 C45A Si1 N3 Si2 72.5(13) . . . . ?
 C45A Si1 N3 Na1 -69.8(13) . . . . ?
 C45A Si1 N3 Na2 -146.5(13) . . . . ?
 C46A Si1 N3 Si2 -42.5(13) . . . . ?
 C46A Si1 N3 Na1 175.3(13) . . . . ?
 C46A Si1 N3 Na2 98.6(13) . . . . ?
 C50A Si3A N4A Na2 -50.3(19) . . . . ?
 C50A Si3A N4A Si4A 75(4) . . . . ?
 C50A Si3A N4A Na3A -127(3) . . . . ?
 C51A Si3A N4A Na2 72(2) . . . . ?
 C51A Si3A N4A Si4A -163(3) . . . . ?
 C51A Si3A N4A Na3A -4(4) . . . . ?
 C52A Si3A N4A Na2 -169.5(16) . . . . ?
 C52A Si3A N4A Si4A -44(4) . . . . ?
 C52A Si3A N4A Na3A 114(3) . . . . ?
 C53A Si4A N4A Na2 -169(2) . . . . ?
 C53A Si4A N4A Si3A 73(4) . . . . ?
 C53A Si4A N4A Na3A -90(3) . . . . ?
 C54A Si4A N4A Na2 67(3) . . . . ?
 C54A Si4A N4A Si3A -52(4) . . . . ?
 C54A Si4A N4A Na3A 146(2) . . . . ?
 C55A Si4A N4A Na2 -51(3) . . . . ?
 C55A Si4A N4A Si3A -170(3) . . . . ?
 C55A Si4A N4A Na3A 28(3) . . . . ?

_olex2_date_sample_data_collection  2022-09-19
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.869
_oxdiff_exptl_absorpt_empirical_full_min  0.599

#===END

data_hasj220203b
_audit_creation_date               2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C86 H138 Mg2 N4 Na2 O2, 3(C7 H8)'
_chemical_formula_sum              'C107 H162 Mg2 N4 Na2 O2'
_chemical_formula_weight           1631.00
_chemical_melting_point            ?
_chemical_oxdiff_formula           C107H162Mg2N4Na2O2
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     12.1701(4)
_cell_length_b                     12.4334(3)
_cell_length_c                     18.6675(5)
_cell_angle_alpha                  79.887(2)
_cell_angle_beta                   75.914(3)
_cell_angle_gamma                  63.312(3)
_cell_volume                       2440.70(14)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      15219
_cell_measurement_temperature      100.0(5)
_cell_measurement_theta_max        72.6240
_cell_measurement_theta_min        3.9540
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.677
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.713
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.110
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               894
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -1 -1 -2 0.0687
 2 -2 -10 0.0719
 0 2 -1 0.1534
 -1 -1 -1 0.0783
 -5 1 -8 0.0874
 1 1 1 0.1029
 1 0 0 0.0929
 0 -2 -1 0.1080
 1 0 2 0.0898
 0 -1 2 0.0981
 0 0 1 0.0379
 0 0 -1 0.0595
 -1 0 0 0.0878
 -1 2 -11 0.0663
 1 1 0 0.1064

_exptl_crystal_size_max            0.285
_exptl_crystal_size_mid            0.194
_exptl_crystal_size_min            0.097
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.9988 -0.9997 -1.9986 0.0270 0.0692 0.1838
 2.1225 -1.8780 -9.8555 0.2268 0.9484 0.2216
 0.0004 1.9983 -0.9986 0.2833 -0.0729 -0.0503
 -0.9993 -0.9997 -0.9999 -0.0258 0.0103 0.1521
 -5.3722 0.7966 -8.3608 0.7310 -0.1758 0.6593
 0.9993 0.9997 0.9999 0.0258 -0.0103 -0.1521
 0.9997 0.0006 0.0011 -0.0366 0.1146 -0.0794
 0.0005 -1.9982 -0.9988 -0.1777 0.1908 0.1137
 0.9989 0.0006 1.9986 -0.1423 -0.0033 -0.1428
 -0.0009 -0.9992 1.9974 -0.2209 -0.0519 -0.0224
 -0.0004 -0.0000 0.9987 -0.0528 -0.0589 -0.0317
 0.0004 0.0000 -0.9987 0.0528 0.0589 0.0317
 -0.9997 -0.0006 -0.0011 0.0366 -0.1146 0.0794
 -0.7759 1.8057 -11.1403 0.8260 0.4487 0.3413
 0.9997 0.9998 0.0012 0.0786 0.0486 -0.1204

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0301
_diffrn_reflns_av_unetI/netI       0.0288
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.971
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              27510
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.971
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.668
_diffrn_reflns_theta_min           3.991
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(5)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.50    --  -41.69  57.00-150.00  101
  2  ω   -114.00 -14.00   1.00    1.50    --  -41.69 -57.00  60.00  100
  3  ω    -21.00  74.00   1.00    1.50    --   41.69 -77.00 -60.00   95
  4  ω     28.00 133.00   1.00    6.00    --  104.37 -30.00 120.00  105
  5  ω    103.00 178.00   1.00    6.00    --  104.37  77.00  60.00   75
  6  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00 172.00   84
  7  ω     28.00 137.00   1.00    6.00    --  104.37 -77.00-120.00  109
  8  ω     79.00 177.00   1.00    6.00    --  104.37  45.00 150.00   98
  9  ω     31.00 112.00   1.00    6.00    --  104.37-125.00 150.00   81
 10  ω     23.00 157.00   1.00    6.00    --  104.37 -15.00-120.00  134
 11  ω     22.00 106.00   1.00    6.00    --  104.37 -94.00   0.00   84
 12  ω    103.00 178.00   1.00    6.00    --  104.37  77.00-150.00   75
 13  ω     32.00 133.00   1.00    6.00    --  104.37 -61.00   0.00  101
 14  ω   -114.00 -14.00   1.00    1.50    --  -41.69 -57.00 150.00  100
 15  ω   -114.00 -14.00   1.00    1.50    --  -41.69 -57.00-120.00  100
 16  ω   -114.00 -14.00   1.00    1.50    --  -41.69 -57.00 -30.00  100
 17  ω     75.00 129.00   1.00    6.00    --  104.37  61.00  90.00   54
 18  ω     76.00 178.00   1.00    6.00    --  104.37  30.00  30.00  102
 19  ω     76.00 178.00   1.00    6.00    --  104.37  30.00 -60.00  102
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0366593000
_diffrn_orient_matrix_UB_12        0.1153571000
_diffrn_orient_matrix_UB_13        -0.0528904000
_diffrn_orient_matrix_UB_21        0.1146945000
_diffrn_orient_matrix_UB_22        -0.0659757000
_diffrn_orient_matrix_UB_23        -0.0589571000
_diffrn_orient_matrix_UB_31        -0.0793849000
_diffrn_orient_matrix_UB_32        -0.0410471000
_diffrn_orient_matrix_UB_33        -0.0317600000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8401
_reflns_number_total               9409
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.442
_refine_diff_density_min           -0.501
_refine_diff_density_rms           0.048
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       626
_refine_ls_number_reflns           9409
_refine_ls_number_restraints       651
_refine_ls_R_factor_all            0.0520
_refine_ls_R_factor_gt             0.0473
_refine_ls_restrained_S_all        1.029
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0732P)²+1.0622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1287
_refine_ls_wR_factor_ref           0.1335
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C50 \\sim C50-C49
 with sigma of 0.02
 C52A-C57A \\sim C57A-C56A
 with sigma of 0.02
 C57A-C51A \\sim C57-C51
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C51A
\\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C44, C50
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C51A, C57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C51A)=Sof(C56A)=Sof(H56A)=Sof(C55A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=
 Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=Sof(C57A)=Sof(H57d)=Sof(H57e)=
 Sof(H57f)=1-FVAR(1)
 Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57a)=Sof(H57b)=Sof(H57c)=FVAR(1)
 Fixed Sof: C46(0.5) H46(0.5) C45(0.5) H45(0.5) C44(0.5) C49(0.5) H49(0.5)
 C48(0.5) H48(0.5) C47(0.5) H47(0.5) C50(0.5) H50a(0.5) H50b(0.5) H50c(0.5)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C24(H24a,H24b), C26(H26a,H26b), C35(H35a,
 H35b), C37(H37a,H37b), C40(H40a,H40b), C42(H42a,H42b)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C56A(H56A), C55A(H55A), C54A(H54A),
 C53A(H53A), C52A(H52A), C46(H46), C45(H45), C49(H49), C48(H48), C47(H47)
6.d Fitted hexagon refined as free rotating group:
 C51A(C56A,C55A,C54A,C53A,C52A), C46(C45,C44,C49,C48,C47)
6.e Idealised Me refined with riding coordinates:
 C57A(H57d,H57e,H57f)
6.f Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C22(H22a,H22b,H22c), C25(H25a,H25b,H25c),
 C27(H27a,H27b,H27c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C41(H41a,H41b,
 H41c), C43(H43a,H43b,H43c), C57(H57a,H57b,H57c), C50(H50a,H50b,H50c)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Mg1 Mg 0.38441(4) 0.54255(4) 0.65871(2) 0.01825(12) Uani 1 1 d . . . . .
 Na1 Na 0.38762(5) 0.57219(5) 0.46424(3) 0.02678(15) Uani 1 1 d . . . . .
 H20A H 0.6396(18) 0.5011(17) 0.6356(10) 0.030(5) Uiso 1 1 d . . . . .
 O1 O 0.40775(10) 0.45921(9) 0.57388(5) 0.0228(2) Uani 1 1 d . . . . .
 H1 H 0.394(2) 0.398(2) 0.5806(14) 0.054(7) Uiso 1 1 d . . . . .
 N1 N 0.23877(11) 0.71406(10) 0.65674(6) 0.0183(2) Uani 1 1 d . . . . .
 N2 N 0.30093(11) 0.49272(10) 0.76193(6) 0.0183(2) Uani 1 1 d . . . . .
 C1 C 0.17483(12) 0.76769(12) 0.71876(8) 0.0195(3) Uani 1 1 d . . . . .
 C2 C 0.17616(13) 0.70062(13) 0.78811(8) 0.0220(3) Uani 1 1 d . . . . .
 H2 H 0.135615 0.749834 0.828737 0.026 Uiso 1 1 calc R U . . .
 C3 C 0.22510(13) 0.57556(12) 0.80997(7) 0.0194(3) Uani 1 1 d . . . . .
 C4 C 0.09084(14) 0.90612(12) 0.72425(8) 0.0241(3) Uani 1 1 d . . . . .
 C5 C 0.08910(16) 0.98536(13) 0.65114(9) 0.0318(4) Uani 1 1 d . . . . .
 H5A H 0.174335 0.976053 0.629027 0.048 Uiso 1 1 calc R U . . .
 H5B H 0.035231 1.070073 0.660780 0.048 Uiso 1 1 calc R U . . .
 H5C H 0.056620 0.960536 0.616954 0.048 Uiso 1 1 calc R U . . .
 C6 C 0.13674(17) 0.95444(14) 0.77590(10) 0.0326(4) Uani 1 1 d . . . . .
 H6A H 0.128746 0.914011 0.825647 0.049 Uiso 1 1 calc R U . . .
 H6B H 0.086032 1.041623 0.778229 0.049 Uiso 1 1 calc R U . . .
 H6C H 0.224683 0.938434 0.756718 0.049 Uiso 1 1 calc R U . . .
 C7 C -0.04534(15) 0.92560(15) 0.75642(10) 0.0348(4) Uani 1 1 d . . . . .
 H7A H -0.073905 0.893153 0.724129 0.052 Uiso 1 1 calc R U . . .
 H7B H -0.098998 1.012158 0.759608 0.052 Uiso 1 1 calc R U . . .
 H7C H -0.049774 0.883899 0.805990 0.052 Uiso 1 1 calc R U . . .
 C8 C 0.18832(14) 0.54972(13) 0.89592(8) 0.0240(3) Uani 1 1 d . . . . .
 C9 C 0.04818(16) 0.62360(16) 0.92552(9) 0.0327(4) Uani 1 1 d . . . . .
 H9A H 0.026852 0.709848 0.913796 0.049 Uiso 1 1 calc R U . . .
 H9B H 0.030154 0.607039 0.979337 0.049 Uiso 1 1 calc R U . . .
 H9C H -0.001682 0.600948 0.902278 0.049 Uiso 1 1 calc R U . . .
 C10 C 0.26337(18) 0.58993(17) 0.93213(9) 0.0346(4) Uani 1 1 d . . . . .
 H10A H 0.352934 0.546604 0.912450 0.052 Uiso 1 1 calc R U . . .
 H10B H 0.247306 0.571814 0.985883 0.052 Uiso 1 1 calc R U . . .
 H10C H 0.237644 0.676979 0.921119 0.052 Uiso 1 1 calc R U . . .
 C11 C 0.21636(17) 0.41853(15) 0.92551(8) 0.0318(3) Uani 1 1 d . . . . .
 H11A H 0.173532 0.388093 0.901744 0.048 Uiso 1 1 calc R U . . .
 H11B H 0.186609 0.415123 0.979225 0.048 Uiso 1 1 calc R U . . .
 H11C H 0.306822 0.368646 0.914457 0.048 Uiso 1 1 calc R U . . .
 C12 C 0.25173(13) 0.76652(11) 0.58290(7) 0.0191(3) Uani 1 1 d . . . . .
 C13 C 0.35604(13) 0.79388(12) 0.55483(8) 0.0206(3) Uani 1 1 d . . . . .
 C14 C 0.38059(14) 0.82695(12) 0.47921(8) 0.0240(3) Uani 1 1 d . . . . .
 H14 H 0.451493 0.843664 0.459573 0.029 Uiso 1 1 calc R U . . .
 C15 C 0.30421(15) 0.83597(13) 0.43220(8) 0.0259(3) Uani 1 1 d . . . . .
 H15 H 0.322687 0.858691 0.380969 0.031 Uiso 1 1 calc R U . . .
 C16 C 0.20003(14) 0.81153(12) 0.46047(8) 0.0238(3) Uani 1 1 d . . . . .
 H16 H 0.146695 0.819566 0.428296 0.029 Uiso 1 1 calc R U . . .
 C17 C 0.17259(13) 0.77528(12) 0.53557(8) 0.0208(3) Uani 1 1 d . . . . .
 C18 C 0.43705(13) 0.79546(12) 0.60472(8) 0.0222(3) Uani 1 1 d . . . . .
 H18 H 0.390606 0.795889 0.656912 0.027 Uiso 1 1 calc R U . . .
 C19 C 0.56368(14) 0.68189(13) 0.60001(8) 0.0247(3) Uani 1 1 d . . . . .
 H19A H 0.597395 0.663240 0.547546 0.030 Uiso 1 1 calc R U . . .
 H19B H 0.623817 0.699987 0.617368 0.030 Uiso 1 1 calc R U . . .
 C20 C 0.55404(14) 0.56931(13) 0.64622(8) 0.0240(3) Uani 1 1 d . . . . .
 H20B H 0.5408(19) 0.5851(18) 0.7010(12) 0.038(5) Uiso 1 1 d . . . . .
 C21 C 0.45866(15) 0.91120(13) 0.58764(9) 0.0275(3) Uani 1 1 d . . . . .
 H21A H 0.528246 0.900223 0.544808 0.033 Uiso 1 1 calc R U . . .
 H21B H 0.382404 0.979371 0.573765 0.033 Uiso 1 1 calc R U . . .
 C22 C 0.48970(16) 0.94219(15) 0.65338(9) 0.0315(3) Uani 1 1 d . . . . .
 H22A H 0.507650 1.013198 0.639158 0.047 Uiso 1 1 calc R U . . .
 H22B H 0.563173 0.873677 0.668609 0.047 Uiso 1 1 calc R U . . .
 H22C H 0.418260 0.959624 0.694680 0.047 Uiso 1 1 calc R U . . .
 C23 C 0.05851(13) 0.74885(13) 0.56630(8) 0.0227(3) Uani 1 1 d . . . . .
 H23 H 0.038813 0.756708 0.620872 0.027 Uiso 1 1 calc R U . . .
 C24 C 0.08689(14) 0.61781(13) 0.55638(9) 0.0259(3) Uani 1 1 d . . . . .
 H24A H 0.166864 0.563411 0.572818 0.031 Uiso 1 1 calc R U . . .
 H24B H 0.020403 0.598011 0.589541 0.031 Uiso 1 1 calc R U . . .
 C25 C 0.09631(16) 0.59080(15) 0.47780(10) 0.0321(3) Uani 1 1 d . . . . .
 H25A H 0.158677 0.613932 0.443715 0.048 Uiso 1 1 calc R U . . .
 H25B H 0.014716 0.636851 0.462824 0.048 Uiso 1 1 calc R U . . .
 H25C H 0.121594 0.504304 0.476471 0.048 Uiso 1 1 calc R U . . .
 C26 C -0.05809(14) 0.84199(14) 0.53567(10) 0.0301(3) Uani 1 1 d . . . . .
 H26A H -0.068679 0.924199 0.540762 0.036 Uiso 1 1 calc R U . . .
 H26B H -0.044817 0.832668 0.482230 0.036 Uiso 1 1 calc R U . . .
 C27 C -0.17739(16) 0.82916(17) 0.57504(11) 0.0383(4) Uani 1 1 d . . . . .
 H27A H -0.248823 0.892443 0.554698 0.058 Uiso 1 1 calc R U . . .
 H27B H -0.190461 0.837017 0.628133 0.058 Uiso 1 1 calc R U . . .
 H27C H -0.169620 0.749768 0.567616 0.058 Uiso 1 1 calc R U . . .
 C28 C 0.33598(14) 0.36565(12) 0.77640(7) 0.0211(3) Uani 1 1 d . . . . .
 C29 C 0.25954(15) 0.31756(13) 0.76041(8) 0.0249(3) Uani 1 1 d . . . . .
 C30 C 0.29022(18) 0.19539(15) 0.77800(9) 0.0348(4) Uani 1 1 d . . . . .
 H30 H 0.236498 0.163378 0.770575 0.042 Uiso 1 1 calc R U . . .
 C31 C 0.3971(2) 0.11921(15) 0.80606(10) 0.0405(4) Uani 1 1 d . . . . .
 H31 H 0.414560 0.036642 0.819748 0.049 Uiso 1 1 calc R U . . .
 C32 C 0.47783(18) 0.16441(14) 0.81394(9) 0.0344(4) Uani 1 1 d . . . . .
 H32 H 0.554015 0.110843 0.829927 0.041 Uiso 1 1 calc R U . . .
 C33 C 0.45052(15) 0.28716(13) 0.79900(8) 0.0249(3) Uani 1 1 d . . . . .
 C34 C 0.14719(14) 0.39761(14) 0.72300(8) 0.0261(3) Uani 1 1 d . . . . .
 H34 H 0.170935 0.458591 0.688988 0.031 Uiso 1 1 calc R U . . .
 C35 C 0.02675(17) 0.47014(19) 0.77659(10) 0.0401(4) Uani 1 1 d . . . . .
 H35A H 0.044598 0.522116 0.802266 0.048 Uiso 1 1 calc R U . . .
 H35B H -0.037710 0.524022 0.746918 0.048 Uiso 1 1 calc R U . . .
 C36 C -0.0274(2) 0.3976(3) 0.83411(12) 0.0585(6) Uani 1 1 d . . . . .
 H36A H -0.055033 0.352797 0.809822 0.088 Uiso 1 1 calc R U . . .
 H36B H -0.099006 0.451909 0.867585 0.088 Uiso 1 1 calc R U . . .
 H36C H 0.036477 0.340731 0.862501 0.088 Uiso 1 1 calc R U . . .
 C37 C 0.11927(16) 0.32895(15) 0.67375(9) 0.0302(3) Uani 1 1 d . . . . .
 H37A H 0.100410 0.264033 0.704986 0.036 Uiso 1 1 calc R U . . .
 H37B H 0.043431 0.385366 0.653603 0.036 Uiso 1 1 calc R U . . .
 C38 C 0.22534(17) 0.27305(15) 0.60940(9) 0.0333(4) Uani 1 1 d . . . . .
 H38A H 0.240488 0.337106 0.575889 0.050 Uiso 1 1 calc R U . . .
 H38B H 0.202142 0.227866 0.582402 0.050 Uiso 1 1 calc R U . . .
 H38C H 0.301547 0.218259 0.628545 0.050 Uiso 1 1 calc R U . . .
 C39 C 0.54610(15) 0.32826(14) 0.80859(8) 0.0267(3) Uani 1 1 d . . . . .
 H39 H 0.508532 0.418501 0.803275 0.032 Uiso 1 1 calc R U . . .
 C40 C 0.58289(17) 0.28511(17) 0.88582(9) 0.0358(4) Uani 1 1 d . . . . .
 H40A H 0.510478 0.279216 0.921468 0.043 Uiso 1 1 calc R U . . .
 H40B H 0.652053 0.202917 0.883264 0.043 Uiso 1 1 calc R U . . .
 C41 C 0.62376(19) 0.36529(19) 0.91604(11) 0.0445(4) Uani 1 1 d . . . . .
 H41A H 0.702121 0.363214 0.884979 0.067 Uiso 1 1 calc R U . . .
 H41B H 0.636632 0.335593 0.966924 0.067 Uiso 1 1 calc R U . . .
 H41C H 0.558716 0.448425 0.915582 0.067 Uiso 1 1 calc R U . . .
 C42 C 0.66018(15) 0.28013(14) 0.74526(9) 0.0309(3) Uani 1 1 d . . . . .
 H42A H 0.689876 0.191577 0.746792 0.037 Uiso 1 1 calc R U . . .
 H42B H 0.631446 0.314879 0.697631 0.037 Uiso 1 1 calc R U . . .
 C43 C 0.77132(16) 0.30568(17) 0.74538(10) 0.0374(4) Uani 1 1 d . . . . .
 H43A H 0.831735 0.282454 0.699013 0.056 Uiso 1 1 calc R U . . .
 H43B H 0.811472 0.259038 0.787320 0.056 Uiso 1 1 calc R U . . .
 H43C H 0.742278 0.392006 0.749876 0.056 Uiso 1 1 calc R U . . .
 C51 C 0.3757(5) 0.1874(4) 0.0988(3) 0.0707(12) Uani 0.770(4) 1 d D U P A 1
 C52 C 0.5006(4) 0.1634(3) 0.0767(2) 0.0703(10) Uani 0.770(4) 1 d . U P A 1
 H52 H 0.548095 0.115845 0.035868 0.084 Uiso 0.770(4) 1 calc R U P A 1
 C53 C 0.5602(5) 0.2067(3) 0.1126(2) 0.0750(10) Uani 0.770(4) 1 d . U P A 1
 H53 H 0.647142 0.186297 0.096900 0.090 Uiso 0.770(4) 1 calc R U P A 1
 C54 C 0.4944(5) 0.2764(3) 0.16841(19) 0.0669(10) Uani 0.770(4) 1 d . U P A 1
 H54 H 0.536413 0.304561 0.192037 0.080 Uiso 0.770(4) 1 calc R U P A 1
 C55 C 0.3588(6) 0.3123(5) 0.1955(3) 0.0837(13) Uani 0.770(4) 1 d . U P A 1
 H55 H 0.310108 0.364952 0.233881 0.100 Uiso 0.770(4) 1 calc R U P A 1
 C56 C 0.3107(5) 0.2601(4) 0.1585(3) 0.0847(12) Uani 0.770(4) 1 d . U P A 1
 H56 H 0.225178 0.275285 0.175368 0.102 Uiso 0.770(4) 1 calc R U P A 1
 C57 C 0.3161(4) 0.1398(3) 0.0616(2) 0.0730(11) Uani 0.770(4) 1 d D U P A 1
 H57A H 0.371565 0.107524 0.015211 0.110 Uiso 0.770(4) 1 calc R U P A 1
 H57B H 0.236838 0.204702 0.050761 0.110 Uiso 0.770(4) 1 calc R U P A 1
 H57C H 0.299820 0.075278 0.093830 0.110 Uiso 0.770(4) 1 calc R U P A 1
 C51A C 0.2945(10) 0.1941(10) 0.1368(6) 0.099(3) Uani 0.230(4) 1 d DG U P A 2
 C56A C 0.2579(9) 0.2503(10) 0.2022(5) 0.076(3) Uani 0.230(4) 1 d DG U P A 2
 H56A H 0.186635 0.250179 0.237067 0.091 Uiso 0.230(4) 1 calc R U P A 2
 C55A C 0.3256(11) 0.3066(11) 0.2165(5) 0.081(3) Uani 0.230(4) 1 d G U P A 2
 H55A H 0.300565 0.345032 0.261194 0.098 Uiso 0.230(4) 1 calc R U P A 2
 C54A C 0.4299(11) 0.3067(10) 0.1654(6) 0.084(3) Uani 0.230(4) 1 d G U P A 2
 H54A H 0.476148 0.345256 0.175241 0.100 Uiso 0.230(4) 1 calc R U P A 2
 C53A C 0.4665(10) 0.2505(10) 0.1001(5) 0.068(2) Uani 0.230(4) 1 d G U P A 2
 H53A H 0.537803 0.250627 0.065161 0.082 Uiso 0.230(4) 1 calc R U P A 2
 C52A C 0.3988(12) 0.1942(11) 0.0857(5) 0.075(4) Uani 0.230(4) 1 d DG U P A 2
 H52A H 0.423875 0.155772 0.041033 0.090 Uiso 0.230(4) 1 calc R U P A 2
 C57A C 0.2088(18) 0.167(2) 0.1099(11) 0.150(5) Uani 0.230(4) 1 d D U P A 2
 H57D H 0.123547 0.210699 0.136922 0.225 Uiso 0.230(4) 1 calc R U P A 2
 H57E H 0.232270 0.080063 0.117678 0.225 Uiso 0.230(4) 1 calc R U P A 2
 H57F H 0.212290 0.192127 0.056942 0.225 Uiso 0.230(4) 1 calc R U P A 2
 C46 C 0.9783(5) 1.1346(4) 0.9454(3) 0.096(2) Uani 0.5 1 d G U P B -1
 H46 H 0.948570 1.209772 0.916958 0.115 Uiso 0.5 1 calc R U P B -1
 C45 C 0.9014(4) 1.0751(5) 0.9718(4) 0.113(3) Uani 0.5 1 d DG U P B -1
 H45 H 0.819242 1.109677 0.961384 0.136 Uiso 0.5 1 calc R U P B -1
 C44 C 0.9449(5) 0.9651(5) 1.0135(4) 0.096(2) Uani 0.5 1 d G U P B -1
 C49 C 1.0651(5) 0.9146(4) 1.0287(3) 0.099(3) Uani 0.5 1 d DG U P B -1
 H49 H 1.094816 0.839374 1.057208 0.119 Uiso 0.5 1 calc R U P B -1
 C48 C 1.1420(4) 0.9740(5) 1.0023(3) 0.118(3) Uani 0.5 1 d G U P B -1
 H48 H 1.224144 0.939468 1.012783 0.142 Uiso 0.5 1 calc R U P B -1
 C47 C 1.0985(5) 1.0840(5) 0.9607(3) 0.081(2) Uani 0.5 1 d G U P B -1
 H47 H 1.151024 1.124666 0.942657 0.097 Uiso 0.5 1 calc R U P B -1
 C50 C 0.8540(13) 0.9144(12) 1.0417(9) 0.167(5) Uani 0.5 1 d D U P B -1
 H50A H 0.809280 0.922427 1.002530 0.251 Uiso 0.5 1 calc R U P B -1
 H50B H 0.794137 0.957834 1.083905 0.251 Uiso 0.5 1 calc R U P B -1
 H50C H 0.897618 0.828824 1.057601 0.251 Uiso 0.5 1 calc R U P B -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Mg1 O1 1.9377(11) . ?
 Mg1 N1 2.0734(12) . ?
 Mg1 N2 2.0791(12) . ?
 Mg1 C12 2.8379(14) . ?
 Mg1 C20 2.1869(16) . ?
 Na1 O1 2.2689(12) . ?
 Na1 O1 2.2853(12) 2_666 ?
 Na1 C15 2.9599(15) . ?
 Na1 C16 2.8239(15) . ?
 Na1 C17 2.9235(15) . ?
 Na1 C20 2.7001(16) 2_666 ?
 O1 H1 0.83(3) . ?
 N1 C1 1.3256(18) . ?
 N1 C12 1.4216(17) . ?
 N2 C3 1.3358(18) . ?
 N2 C28 1.4324(17) . ?
 C1 C2 1.411(2) . ?
 C1 C4 1.5647(18) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.4151(19) . ?
 C3 C8 1.5737(19) . ?
 C4 C5 1.535(2) . ?
 C4 C6 1.539(2) . ?
 C4 C7 1.540(2) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.540(2) . ?
 C8 C10 1.540(2) . ?
 C8 C11 1.535(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.415(2) . ?
 C12 C17 1.416(2) . ?
 C13 C14 1.397(2) . ?
 C13 C18 1.520(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.384(2) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.394(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.402(2) . ?
 C17 C23 1.523(2) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.549(2) . ?
 C18 C21 1.5426(19) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.546(2) . ?
 C20 H20A 1.00(2) . ?
 C20 H20B 1.04(2) . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.523(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.542(2) . ?
 C23 C26 1.539(2) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.528(2) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.524(2) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.418(2) . ?
 C28 C33 1.412(2) . ?
 C29 C30 1.389(2) . ?
 C29 C34 1.532(2) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.383(3) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.378(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.399(2) . ?
 C33 C39 1.521(2) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.542(2) . ?
 C34 C37 1.542(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.500(3) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.525(2) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.547(2) . ?
 C39 C42 1.545(2) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.529(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.523(2) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C51 C52 1.378(7) . ?
 C51 C56 1.403(7) . ?
 C51 C57 1.461(6) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.407(6) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.329(6) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.480(8) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.392(6) . ?
 C56 H56 0.9500 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C51A C56A 1.3900 . ?
 C51A C52A 1.3900 . ?
 C51A C57A 1.443(11) . ?
 C56A H56A 0.9500 . ?
 C56A C55A 1.3900 . ?
 C55A H55A 0.9500 . ?
 C55A C54A 1.3900 . ?
 C54A H54A 0.9500 . ?
 C54A C53A 1.3900 . ?
 C53A H53A 0.9500 . ?
 C53A C52A 1.3900 . ?
 C52A H52A 0.9500 . ?
 C57A H57D 0.9800 . ?
 C57A H57E 0.9800 . ?
 C57A H57F 0.9800 . ?
 C46 H46 0.9500 . ?
 C46 C45 1.3900 . ?
 C46 C47 1.3900 . ?
 C45 H45 0.9500 . ?
 C45 C44 1.3900 . ?
 C44 C49 1.3900 . ?
 C44 C50 1.457(14) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.3900 . ?
 C48 H48 0.9500 . ?
 C48 C47 1.3900 . ?
 C47 H47 0.9500 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Mg1 N1 111.36(5) . . ?
 O1 Mg1 N2 119.07(5) . . ?
 O1 Mg1 C12 89.89(4) . . ?
 O1 Mg1 C20 106.02(5) . . ?
 N1 Mg1 N2 92.23(5) . . ?
 N1 Mg1 C12 28.61(4) . . ?
 N1 Mg1 C20 105.82(5) . . ?
 N2 Mg1 C12 119.94(5) . . ?
 N2 Mg1 C20 120.61(5) . . ?
 C20 Mg1 C12 95.11(5) . . ?
 O1 Na1 Mg1 38.88(3) 2_666 2_666 ?
 O1 Na1 Mg1 112.03(3) . 2_666 ?
 O1 Na1 O1 97.52(4) . 2_666 ?
 O1 Na1 C15 90.78(5) 2_666 . ?
 O1 Na1 C15 129.74(5) . . ?
 O1 Na1 C16 118.53(5) 2_666 . ?
 O1 Na1 C16 119.66(5) . . ?
 O1 Na1 C17 91.55(4) . . ?
 O1 Na1 C17 130.22(5) 2_666 . ?
 O1 Na1 C20 110.14(5) . 2_666 ?
 O1 Na1 C20 82.37(4) 2_666 2_666 ?
 C15 Na1 Mg1 105.22(4) . 2_666 ?
 C16 Na1 Mg1 126.70(4) . 2_666 ?
 C16 Na1 C15 27.76(4) . . ?
 C16 Na1 C17 28.17(4) . . ?
 C17 Na1 Mg1 153.85(4) . 2_666 ?
 C17 Na1 C15 48.89(4) . . ?
 C20 Na1 Mg1 43.84(3) 2_666 2_666 ?
 C20 Na1 C15 120.09(5) 2_666 . ?
 C20 Na1 C16 120.59(5) 2_666 . ?
 C20 Na1 C17 138.98(5) 2_666 . ?
 Mg1 O1 Na1 116.24(5) . . ?
 Mg1 O1 Na1 93.35(5) . 2_666 ?
 Mg1 O1 H1 119.1(17) . . ?
 Na1 O1 Na1 82.48(4) . 2_666 ?
 Na1 O1 H1 116.2(17) 2_666 . ?
 Na1 O1 H1 119.3(17) . . ?
 C1 N1 Mg1 121.09(9) . . ?
 C1 N1 C12 129.06(11) . . ?
 C12 N1 Mg1 107.10(8) . . ?
 C3 N2 Mg1 120.52(9) . . ?
 C3 N2 C28 124.88(12) . . ?
 C28 N2 Mg1 114.55(9) . . ?
 N1 C1 C2 121.17(12) . . ?
 N1 C1 C4 125.64(12) . . ?
 C2 C1 C4 113.18(12) . . ?
 C1 C2 H2 113.2 . . ?
 C1 C2 C3 133.57(13) . . ?
 C3 C2 H2 113.2 . . ?
 N2 C3 C2 121.88(12) . . ?
 N2 C3 C8 125.76(12) . . ?
 C2 C3 C8 112.20(12) . . ?
 C5 C4 C1 116.00(12) . . ?
 C5 C4 C6 106.27(13) . . ?
 C5 C4 C7 106.92(13) . . ?
 C6 C4 C1 109.25(12) . . ?
 C6 C4 C7 109.48(13) . . ?
 C7 C4 C1 108.77(12) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 112.26(12) . . ?
 C9 C8 C10 107.97(13) . . ?
 C10 C8 C3 106.02(12) . . ?
 C11 C8 C3 117.58(12) . . ?
 C11 C8 C9 105.64(13) . . ?
 C11 C8 C10 106.94(13) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N1 C12 Mg1 44.29(6) . . ?
 C13 C12 Mg1 95.83(8) . . ?
 C13 C12 N1 118.24(12) . . ?
 C13 C12 C17 120.61(13) . . ?
 C17 C12 Mg1 120.58(9) . . ?
 C17 C12 N1 120.57(12) . . ?
 C12 C13 C18 122.25(12) . . ?
 C14 C13 C12 118.46(13) . . ?
 C14 C13 C18 119.19(13) . . ?
 C13 C14 H14 119.2 . . ?
 C15 C14 C13 121.66(14) . . ?
 C15 C14 H14 119.2 . . ?
 Na1 C15 H15 112.9 . . ?
 C14 C15 Na1 86.49(9) . . ?
 C14 C15 H15 120.2 . . ?
 C14 C15 C16 119.60(13) . . ?
 C16 C15 Na1 70.68(8) . . ?
 C16 C15 H15 120.2 . . ?
 Na1 C16 H16 109.2 . . ?
 C15 C16 Na1 81.56(9) . . ?
 C15 C16 H16 119.4 . . ?
 C15 C16 C17 121.14(14) . . ?
 C17 C16 Na1 79.86(8) . . ?
 C17 C16 H16 119.4 . . ?
 C12 C17 Na1 86.08(8) . . ?
 C12 C17 C23 120.50(12) . . ?
 C16 C17 Na1 71.97(8) . . ?
 C16 C17 C12 118.50(13) . . ?
 C16 C17 C23 120.99(13) . . ?
 C23 C17 Na1 113.02(9) . . ?
 C13 C18 H18 107.5 . . ?
 C13 C18 C19 112.34(12) . . ?
 C13 C18 C21 111.19(12) . . ?
 C19 C18 H18 107.5 . . ?
 C21 C18 H18 107.5 . . ?
 C21 C18 C19 110.53(12) . . ?
 C18 C19 H19A 108.8 . . ?
 C18 C19 H19B 108.8 . . ?
 H19A C19 H19B 107.7 . . ?
 C20 C19 C18 113.61(12) . . ?
 C20 C19 H19A 108.8 . . ?
 C20 C19 H19B 108.8 . . ?
 Mg1 C20 Na1 77.39(5) . 2_666 ?
 Mg1 C20 H20A 121.5(11) . . ?
 Mg1 C20 H20B 95.7(12) . . ?
 Na1 C20 H20A 59.9(11) 2_666 . ?
 Na1 C20 H20B 153.8(11) 2_666 . ?
 H20A C20 H20B 105.4(16) . . ?
 C19 C20 Mg1 119.72(10) . . ?
 C19 C20 Na1 99.58(9) . 2_666 ?
 C19 C20 H20A 106.1(11) . . ?
 C19 C20 H20B 105.7(11) . . ?
 C18 C21 H21A 109.2 . . ?
 C18 C21 H21B 109.2 . . ?
 H21A C21 H21B 107.9 . . ?
 C22 C21 C18 112.26(13) . . ?
 C22 C21 H21A 109.2 . . ?
 C22 C21 H21B 109.2 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C17 C23 H23 106.5 . . ?
 C17 C23 C24 111.79(12) . . ?
 C17 C23 C26 112.41(12) . . ?
 C24 C23 H23 106.5 . . ?
 C26 C23 H23 106.5 . . ?
 C26 C23 C24 112.59(12) . . ?
 C23 C24 H24A 108.3 . . ?
 C23 C24 H24B 108.3 . . ?
 H24A C24 H24B 107.4 . . ?
 C25 C24 C23 115.77(12) . . ?
 C25 C24 H24A 108.3 . . ?
 C25 C24 H24B 108.3 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 109.0 . . ?
 C23 C26 H26B 109.0 . . ?
 H26A C26 H26B 107.8 . . ?
 C27 C26 C23 112.99(13) . . ?
 C27 C26 H26A 109.0 . . ?
 C27 C26 H26B 109.0 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C29 C28 N2 118.70(12) . . ?
 C33 C28 N2 121.16(13) . . ?
 C33 C28 C29 119.84(13) . . ?
 C28 C29 C34 120.91(13) . . ?
 C30 C29 C28 118.54(14) . . ?
 C30 C29 C34 120.54(14) . . ?
 C29 C30 H30 119.2 . . ?
 C31 C30 C29 121.63(15) . . ?
 C31 C30 H30 119.2 . . ?
 C30 C31 H31 120.4 . . ?
 C32 C31 C30 119.26(15) . . ?
 C32 C31 H31 120.4 . . ?
 C31 C32 H32 119.2 . . ?
 C31 C32 C33 121.70(15) . . ?
 C33 C32 H32 119.2 . . ?
 C28 C33 C39 123.83(13) . . ?
 C32 C33 C28 118.33(14) . . ?
 C32 C33 C39 117.84(14) . . ?
 C29 C34 H34 106.1 . . ?
 C29 C34 C35 114.37(13) . . ?
 C29 C34 C37 113.37(13) . . ?
 C35 C34 H34 106.1 . . ?
 C37 C34 H34 106.1 . . ?
 C37 C34 C35 110.11(13) . . ?
 C34 C35 H35A 108.2 . . ?
 C34 C35 H35B 108.2 . . ?
 H35A C35 H35B 107.4 . . ?
 C36 C35 C34 116.21(18) . . ?
 C36 C35 H35A 108.2 . . ?
 C36 C35 H35B 108.2 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 108.6 . . ?
 C34 C37 H37B 108.6 . . ?
 H37A C37 H37B 107.6 . . ?
 C38 C37 C34 114.45(13) . . ?
 C38 C37 H37A 108.6 . . ?
 C38 C37 H37B 108.6 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 108.5 . . ?
 C33 C39 C40 111.62(13) . . ?
 C33 C39 C42 107.45(12) . . ?
 C40 C39 H39 108.5 . . ?
 C42 C39 H39 108.5 . . ?
 C42 C39 C40 112.08(13) . . ?
 C39 C40 H40A 108.4 . . ?
 C39 C40 H40B 108.4 . . ?
 H40A C40 H40B 107.5 . . ?
 C41 C40 C39 115.46(15) . . ?
 C41 C40 H40A 108.4 . . ?
 C41 C40 H40B 108.4 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 108.1 . . ?
 C39 C42 H42B 108.1 . . ?
 H42A C42 H42B 107.3 . . ?
 C43 C42 C39 116.92(14) . . ?
 C43 C42 H42A 108.1 . . ?
 C43 C42 H42B 108.1 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C52 C51 C56 115.8(5) . . ?
 C52 C51 C57 121.5(4) . . ?
 C56 C51 C57 122.7(5) . . ?
 C51 C52 H52 118.8 . . ?
 C51 C52 C53 122.4(4) . . ?
 C53 C52 H52 118.8 . . ?
 C52 C53 H53 120.2 . . ?
 C54 C53 C52 119.7(4) . . ?
 C54 C53 H53 120.2 . . ?
 C53 C54 H54 118.4 . . ?
 C53 C54 C55 123.1(4) . . ?
 C55 C54 H54 118.4 . . ?
 C54 C55 H55 123.8 . . ?
 C56 C55 C54 112.4(5) . . ?
 C56 C55 H55 123.8 . . ?
 C51 C56 H56 116.7 . . ?
 C55 C56 C51 126.5(5) . . ?
 C55 C56 H56 116.7 . . ?
 C51 C57 H57A 109.5 . . ?
 C51 C57 H57B 109.5 . . ?
 C51 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C56A C51A C52A 120.0 . . ?
 C56A C51A C57A 120.9(7) . . ?
 C52A C51A C57A 116.5(7) . . ?
 C51A C56A H56A 120.0 . . ?
 C55A C56A C51A 120.0 . . ?
 C55A C56A H56A 120.0 . . ?
 C56A C55A H55A 120.0 . . ?
 C54A C55A C56A 120.0 . . ?
 C54A C55A H55A 120.0 . . ?
 C55A C54A H54A 120.0 . . ?
 C53A C54A C55A 120.0 . . ?
 C53A C54A H54A 120.0 . . ?
 C54A C53A H53A 120.0 . . ?
 C54A C53A C52A 120.0 . . ?
 C52A C53A H53A 120.0 . . ?
 C51A C52A H52A 120.0 . . ?
 C53A C52A C51A 120.0 . . ?
 C53A C52A H52A 120.0 . . ?
 C51A C57A H57D 109.5 . . ?
 C51A C57A H57E 109.5 . . ?
 C51A C57A H57F 109.5 . . ?
 H57D C57A H57E 109.5 . . ?
 H57D C57A H57F 109.5 . . ?
 H57E C57A H57F 109.5 . . ?
 C45 C46 H46 120.0 . . ?
 C45 C46 C47 120.0 . . ?
 C47 C46 H46 120.0 . . ?
 C46 C45 H45 120.0 . . ?
 C46 C45 C44 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C45 C44 C50 115.2(6) . . ?
 C49 C44 C45 120.0 . . ?
 C49 C44 C50 124.7(6) . . ?
 C44 C49 H49 120.0 . . ?
 C44 C49 C48 120.0 . . ?
 C48 C49 H49 120.0 . . ?
 C49 C48 H48 120.0 . . ?
 C47 C48 C49 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C46 C47 H47 120.0 . . ?
 C48 C47 C46 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C44 C50 H50A 109.5 . . ?
 C44 C50 H50B 109.5 . . ?
 C44 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 N1 C1 C2 -19.10(18) . . . . ?
 Mg1 N1 C1 C4 161.81(11) . . . . ?
 Mg1 N1 C12 C13 -67.33(13) . . . . ?
 Mg1 N1 C12 C17 103.92(12) . . . . ?
 Mg1 N2 C3 C2 14.35(18) . . . . ?
 Mg1 N2 C3 C8 -160.50(10) . . . . ?
 Mg1 N2 C28 C29 -93.70(14) . . . . ?
 Mg1 N2 C28 C33 79.94(14) . . . . ?
 Mg1 C12 C13 C14 129.44(11) . . . . ?
 Mg1 C12 C13 C18 -54.16(13) . . . . ?
 Mg1 C12 C17 Na1 -52.05(8) . . . . ?
 Mg1 C12 C17 C16 -119.08(12) . . . . ?
 Mg1 C12 C17 C23 62.43(15) . . . . ?
 Na1 C15 C16 C17 72.69(12) . . . . ?
 Na1 C16 C17 C12 75.02(11) . . . . ?
 Na1 C16 C17 C23 -106.51(12) . . . . ?
 Na1 C17 C23 C24 3.46(14) . . . . ?
 Na1 C17 C23 C26 -124.30(11) . . . . ?
 N1 C1 C2 C3 -7.4(2) . . . . ?
 N1 C1 C4 C5 -3.2(2) . . . . ?
 N1 C1 C4 C6 -123.20(15) . . . . ?
 N1 C1 C4 C7 117.34(16) . . . . ?
 N1 C12 C13 C14 169.81(12) . . . . ?
 N1 C12 C13 C18 -13.80(19) . . . . ?
 N1 C12 C17 Na1 -103.98(11) . . . . ?
 N1 C12 C17 C16 -171.01(12) . . . . ?
 N1 C12 C17 C23 10.50(19) . . . . ?
 N2 C3 C8 C9 -137.51(14) . . . . ?
 N2 C3 C8 C10 104.82(16) . . . . ?
 N2 C3 C8 C11 -14.7(2) . . . . ?
 N2 C28 C29 C30 -176.77(14) . . . . ?
 N2 C28 C29 C34 4.6(2) . . . . ?
 N2 C28 C33 C32 178.51(14) . . . . ?
 N2 C28 C33 C39 -1.1(2) . . . . ?
 C1 N1 C12 Mg1 161.01(18) . . . . ?
 C1 N1 C12 C13 93.68(17) . . . . ?
 C1 N1 C12 C17 -95.07(17) . . . . ?
 C1 C2 C3 N2 10.1(2) . . . . ?
 C1 C2 C3 C8 -174.40(15) . . . . ?
 C2 C1 C4 C5 177.68(13) . . . . ?
 C2 C1 C4 C6 57.65(16) . . . . ?
 C2 C1 C4 C7 -61.81(16) . . . . ?
 C2 C3 C8 C9 47.21(17) . . . . ?
 C2 C3 C8 C10 -70.45(16) . . . . ?
 C2 C3 C8 C11 170.07(13) . . . . ?
 C3 N2 C28 C29 88.81(17) . . . . ?
 C3 N2 C28 C33 -97.55(17) . . . . ?
 C4 C1 C2 C3 171.75(15) . . . . ?
 C12 N1 C1 C2 -177.81(13) . . . . ?
 C12 N1 C1 C4 3.1(2) . . . . ?
 C12 C13 C14 C15 1.5(2) . . . . ?
 C12 C13 C18 C19 103.78(15) . . . . ?
 C12 C13 C18 C21 -131.74(14) . . . . ?
 C12 C17 C23 C24 -95.98(15) . . . . ?
 C12 C17 C23 C26 136.26(13) . . . . ?
 C13 C12 C17 Na1 67.06(12) . . . . ?
 C13 C12 C17 C16 0.03(19) . . . . ?
 C13 C12 C17 C23 -178.45(12) . . . . ?
 C13 C14 C15 Na1 -65.47(13) . . . . ?
 C13 C14 C15 C16 -0.1(2) . . . . ?
 C13 C18 C19 C20 -79.46(15) . . . . ?
 C13 C18 C21 C22 156.16(13) . . . . ?
 C14 C13 C18 C19 -79.85(16) . . . . ?
 C14 C13 C18 C21 44.62(17) . . . . ?
 C14 C15 C16 Na1 -74.11(13) . . . . ?
 C14 C15 C16 C17 -1.4(2) . . . . ?
 C15 C16 C17 Na1 -73.60(13) . . . . ?
 C15 C16 C17 C12 1.4(2) . . . . ?
 C15 C16 C17 C23 179.89(13) . . . . ?
 C16 C17 C23 C24 85.57(16) . . . . ?
 C16 C17 C23 C26 -42.19(18) . . . . ?
 C17 C12 C13 C14 -1.44(19) . . . . ?
 C17 C12 C13 C18 174.95(12) . . . . ?
 C17 C23 C24 C25 -74.78(16) . . . . ?
 C17 C23 C26 C27 -170.57(14) . . . . ?
 C18 C13 C14 C15 -175.04(13) . . . . ?
 C18 C19 C20 Mg1 33.54(16) . . . . ?
 C18 C19 C20 Na1 114.42(11) . . . 2_666 ?
 C19 C18 C21 C22 -78.35(16) . . . . ?
 C21 C18 C19 C20 155.69(12) . . . . ?
 C24 C23 C26 C27 62.09(18) . . . . ?
 C26 C23 C24 C25 52.89(18) . . . . ?
 C28 N2 C3 C2 -168.30(13) . . . . ?
 C28 N2 C3 C8 16.9(2) . . . . ?
 C28 C29 C30 C31 -4.2(3) . . . . ?
 C28 C29 C34 C35 -83.51(18) . . . . ?
 C28 C29 C34 C37 149.12(14) . . . . ?
 C28 C33 C39 C40 127.37(15) . . . . ?
 C28 C33 C39 C42 -109.36(16) . . . . ?
 C29 C28 C33 C32 -7.9(2) . . . . ?
 C29 C28 C33 C39 172.47(14) . . . . ?
 C29 C30 C31 C32 -2.7(3) . . . . ?
 C29 C34 C35 C36 -63.0(2) . . . . ?
 C29 C34 C37 C38 -61.15(18) . . . . ?
 C30 C29 C34 C35 97.85(18) . . . . ?
 C30 C29 C34 C37 -29.5(2) . . . . ?
 C30 C31 C32 C33 4.4(3) . . . . ?
 C31 C32 C33 C28 1.0(3) . . . . ?
 C31 C32 C33 C39 -179.41(16) . . . . ?
 C32 C33 C39 C40 -52.2(2) . . . . ?
 C32 C33 C39 C42 71.03(17) . . . . ?
 C33 C28 C29 C30 9.5(2) . . . . ?
 C33 C28 C29 C34 -169.16(13) . . . . ?
 C33 C39 C40 C41 -151.68(15) . . . . ?
 C33 C39 C42 C43 -177.40(13) . . . . ?
 C34 C29 C30 C31 174.50(16) . . . . ?
 C35 C34 C37 C38 169.29(14) . . . . ?
 C37 C34 C35 C36 66.04(19) . . . . ?
 C40 C39 C42 C43 -54.42(19) . . . . ?
 C42 C39 C40 C41 87.73(19) . . . . ?
 C51 C52 C53 C54 -2.0(6) . . . . ?
 C52 C51 C56 C55 2.0(7) . . . . ?
 C52 C53 C54 C55 -0.2(6) . . . . ?
 C53 C54 C55 C56 3.0(6) . . . . ?
 C54 C55 C56 C51 -3.9(7) . . . . ?
 C56 C51 C52 C53 1.2(6) . . . . ?
 C57 C51 C52 C53 -178.9(4) . . . . ?
 C57 C51 C56 C55 -177.8(5) . . . . ?
 C51A C56A C55A C54A 0.0 . . . . ?
 C56A C51A C52A C53A 0.0 . . . . ?
 C56A C55A C54A C53A 0.0 . . . . ?
 C55A C54A C53A C52A 0.0 . . . . ?
 C54A C53A C52A C51A 0.0 . . . . ?
 C52A C51A C56A C55A 0.0 . . . . ?
 C57A C51A C56A C55A -161.4(16) . . . . ?
 C57A C51A C52A C53A 162.2(15) . . . . ?
 C46 C45 C44 C49 0.0 . . . . ?
 C46 C45 C44 C50 176.7(10) . . . . ?
 C45 C46 C47 C48 0.0 . . . . ?
 C45 C44 C49 C48 0.0 . . . . ?
 C44 C49 C48 C47 0.0 . . . . ?
 C49 C48 C47 C46 0.0 . . . . ?
 C47 C46 C45 C44 0.0 . . . . ?
 C50 C44 C49 C48 -176.4(11) . . . . ?

_olex2_date_sample_data_collection  2022-02-03
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.276
_oxdiff_exptl_absorpt_empirical_full_min  0.801

#===END

data_hasj231016a
_audit_creation_date               2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C55 H105 Mg N4 Na3 O2 Si4'
_chemical_formula_sum              'C55 H105 Mg N4 Na3 O2 Si4'
_chemical_formula_weight           1060.06
_chemical_melting_point            ?
_chemical_oxdiff_formula           C55H105MgN4Na3O2Si4
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     16.1046(3)
_cell_length_b                     19.7957(3)
_cell_length_c                     31.4472(4)
_cell_angle_alpha                  77.9310(10)
_cell_angle_beta                   86.2060(10)
_cell_angle_gamma                  81.7310(10)
_cell_volume                       9695.2(3)
_cell_formula_units_Z              6
_cell_measurement_reflns_used      31361
_cell_measurement_temperature      99.97(10)
_cell_measurement_theta_max        72.5080
_cell_measurement_theta_min        2.8340
_shelx_estimated_absorpt_T_max     0.888
_shelx_estimated_absorpt_T_min     0.618
_exptl_absorpt_coefficient_mu      1.437
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.333
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.089
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3480
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 1 1 0.0790
 0 -1 -1 0.0881
 -4 -6 15 0.1977
 1 0 1 0.0516
 -1 0 -1 0.0332
 -1 4 -17 0.1148
 1 0 20 0.1791
 0 -1 1 0.1862
 -2 -9 -18 0.0862
 3 -11 1 0.1285
 -6 -12 -7 0.1382
 5 -1 17 0.1183
 5 9 15 0.0794
 -5 3 -16 0.0867
 -5 -10 -14 0.0782
 -10 -6 -4 0.1259
 -5 -2 -19 0.0830

_exptl_crystal_size_max            0.37
_exptl_crystal_size_mid            0.167
_exptl_crystal_size_min            0.085
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.0015 1.0014 0.9961 -0.0305 0.0247 -0.0761
 -0.0015 -1.0014 -0.9961 0.0305 -0.0247 0.0761
 -4.0942 -5.5962 14.5807 -0.7503 0.4586 0.4762
 1.0007 0.0006 0.9948 0.0512 0.0941 0.0038
 -1.0007 -0.0006 -0.9948 -0.0512 -0.0941 -0.0038
 -0.7966 4.1724 -17.4101 0.4420 -0.8139 -0.3772
 1.2812 -0.4557 19.7131 -0.4756 0.8749 0.0914
 0.0002 -0.9986 1.0070 -0.0283 0.0565 0.0814
 -1.9477 -8.6789 -17.5498 0.3705 -0.6797 0.6331
 3.4035 -11.0579 1.2690 0.2509 0.4080 0.8778
 -5.6269 -11.5852 -6.7298 -0.2394 -0.3934 0.8876
 5.2976 -0.6287 17.1981 -0.0785 0.9916 0.1024
 4.8939 9.3369 14.9546 -0.0582 0.7226 -0.6888
 -4.7895 3.2669 -15.8022 0.0749 -0.9492 -0.3058
 -4.6464 -10.0361 -14.0882 0.0536 -0.6632 0.7465
 -9.8634 -5.9123 -3.5759 -0.6802 -0.5824 0.4451
 -4.6053 -1.6758 -18.7306 0.1823 -0.9803 0.0756

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0306
_diffrn_reflns_av_unetI/netI       0.0439
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.967
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         38
_diffrn_reflns_limit_l_min         -38
_diffrn_reflns_number              66974
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.967
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.515
_diffrn_reflns_theta_min           2.775
_diffrn_ambient_temperature        99.97(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00  26.00   1.00    3.50    --  -41.40  57.00-180.00   95
  2  ω   -114.00 -17.00   1.00    3.50    --  -41.40 -57.00  30.00   97
  3  ω    -21.00  74.00   1.00    3.50    --   41.40 -77.00 -90.00   95
  4  ω     29.00  79.00   1.00   14.00    --  104.66 -77.00-120.00   50
  5  ω    128.00 166.00   1.00   14.00    --  104.66  77.00-150.00   38
  6  ω     51.00 113.00   1.00   14.00    --  104.66-125.00-120.00   62
  7  ω     32.00 117.00   1.00   14.00    --  104.66 -45.00  60.00   85
  8  ω     28.00 132.00   1.00   14.00    --  104.66 -30.00 -90.00  104
  9  ω     99.00 127.00   1.00   14.00    --  104.66 125.00 -90.00   28
 10  ω    146.00 173.00   1.00   14.00    --  104.66 125.00 -90.00   27
 11  ω     85.00 133.00   1.00   14.00    --  104.66 -77.00-120.00   48
 12  ω     34.00 156.00   1.00   14.00    --  104.66 -15.00 150.00  122
 13  ω     46.00 113.00   1.00   14.00    --  104.66-125.00 -30.00   67
 14  ω    109.00 178.00   1.00   14.00    --  104.66  77.00 -30.00   69
 15  ω     68.00 126.00   1.00   14.00    --  104.66-143.00  97.00   58
 16  ω     54.00 113.00   1.00   14.00    --  104.66-125.00 120.00   59
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0804065000
_diffrn_orient_matrix_UB_12        -0.0013163000
_diffrn_orient_matrix_UB_13        -0.0293834000
_diffrn_orient_matrix_UB_21        0.0537653000
_diffrn_orient_matrix_UB_22        -0.0156973000
_diffrn_orient_matrix_UB_23        0.0405240000
_diffrn_orient_matrix_UB_31        0.0010787000
_diffrn_orient_matrix_UB_32        -0.0787374000
_diffrn_orient_matrix_UB_33        0.0027451000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  31634
_reflns_number_total               37195
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.643
_refine_diff_density_min           -0.377
_refine_diff_density_rms           0.048
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1942
_refine_ls_number_reflns           37195
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0504
_refine_ls_R_factor_gt             0.0412
_refine_ls_restrained_S_all        1.042
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0369P)²+4.7981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0990
_refine_ls_wR_factor_ref           0.1045
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39), C73(H73), C78(H78), C89(H89),
 C94(H94), C128(H128), C133(H133), C144(H144), C149(H149)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B), C35(H35A,
 H35B), C37(H37A,H37B), C40(H40A,H40B), C42(H42A,H42B), C74(H74A,H74B),
 C76(H76A,H76B), C79(H79A,H79B), C81(H81A,H81B), C90(H90A,H90B), C92(H92A,H92B),
  C95(H95A,H95B), C97(H97A,H97B), C129(H12G,H12H), C131(H13D,H13E), C134(H13I,
 H13J), C136(H13N,H13O), C145(H14A,H14B), C147(H14F,H14G), C150(H15A,H15B),
 C152(H15F,H15G)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C57(H57),
 C69(H69), C70(H70), C71(H71), C85(H85), C86(H86), C87(H87), C112(H112),
 C124(H124), C125(H125), C126(H126), C140(H140), C141(H141), C142(H142)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C75(H75A,H75B,H75C), C77(H77A,H77B,
 H77C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C91(H91A,H91B,H91C), C93(H93A,
 H93B,H93C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10D,H10E,H10F), C101(H10G,H10H,H10I), C102(H10J,H10K,H10L), C103(H10M,
 H10N,H10O), C104(H10P,H10Q,H10R), C105(H10S,H10T,H10U), C106(H10V,H10W,H10X),
 C107(H,H10Y,H1AA), C108(H10Z,H1AB,H1AC), C109(H10,H1AD,H1AE), C110(H11D,H11E,
 H11F), C115(H11G,H11H,H11I), C116(H11J,H11K,H11L), C117(H11M,H11N,H11O),
 C119(H11P,H11Q,H11R), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C130(H13A,
 H13B,H13C), C132(H13F,H13G,H13H), C135(H13K,H13L,H13M), C137(H13P,H13Q,H13R),
 C146(H14C,H14D,H14E), C148(H14H,H14I,H14J), C151(H15C,H15D,H15E), C153(H15H,
 H15I,H15J), C154(H15K,H15L,H15M), C155(H15N,H15O,H15P), C156(H15Q,H15R,H15S),
 C157(H15T,H15U,H15V), C158(H15W,H15X,H15Y), C159(H15Z,H1AF,H1AG), C160(H16A,
 H16B,H16C), C161(H16D,H16E,H16F), C162(H16G,H16H,H16I), C163(H16J,H16L,H16K),
 C164(H16M,H16N,H16O), C165(H16P,H16Q,H16R)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Si1 Si -0.14308(3) 0.14459(3) 1.03071(2) 0.02602(11) Uani 1 1 d . . . . .
 Si2 Si -0.15935(3) 0.28101(2) 1.05638(2) 0.02064(9) Uani 1 1 d . . . . .
 Si3 Si 0.03735(3) 0.29235(3) 0.88859(2) 0.02590(10) Uani 1 1 d . . . . .
 Si4 Si 0.04339(3) 0.42027(3) 0.92589(2) 0.02420(10) Uani 1 1 d . . . . .
 Mg1 Mg 0.22310(3) 0.18382(3) 1.05986(2) 0.01736(11) Uani 1 1 d . . . . .
 Na1 Na 0.03006(4) 0.15628(4) 1.06634(2) 0.02454(15) Uani 1 1 d . . . . .
 Na2 Na 0.00423(5) 0.26617(4) 0.99311(2) 0.02951(16) Uani 1 1 d . . . . .
 Na3 Na 0.17297(4) 0.29412(4) 0.97180(2) 0.02360(14) Uani 1 1 d . . . . .
 O1 O 0.14009(8) 0.18488(6) 1.01730(4) 0.0206(2) Uani 1 1 d . . . . .
 O2 O 0.12212(8) 0.24782(6) 1.04215(4) 0.0206(2) Uani 1 1 d . . . . .
 N1 N 0.24328(9) 0.12228(7) 1.11954(4) 0.0172(3) Uani 1 1 d . . . . .
 N2 N 0.34603(8) 0.19326(7) 1.04492(4) 0.0157(3) Uani 1 1 d . . . . .
 N3 N -0.09983(9) 0.21339(8) 1.03898(5) 0.0204(3) Uani 1 1 d . . . . .
 N4 N 0.05584(9) 0.33306(8) 0.92839(5) 0.0224(3) Uani 1 1 d . . . . .
 C1 C 0.31876(11) 0.10429(8) 1.13682(5) 0.0180(3) Uani 1 1 d . . . . .
 C2 C 0.39212(11) 0.12411(9) 1.11351(5) 0.0186(3) Uani 1 1 d . . . . .
 H2 H 0.441584 0.107439 1.129437 0.022 Uiso 1 1 calc R U . . .
 C3 C 0.40794(10) 0.16350(8) 1.07149(5) 0.0171(3) Uani 1 1 d . . . . .
 C4 C 0.33559(11) 0.06406(9) 1.18439(6) 0.0209(3) Uani 1 1 d . . . . .
 C5 C 0.25913(12) 0.03814(10) 1.21145(6) 0.0251(4) Uani 1 1 d . . . . .
 H5A H 0.215068 0.077591 1.212236 0.038 Uiso 1 1 calc R U . . .
 H5B H 0.275784 0.016570 1.241160 0.038 Uiso 1 1 calc R U . . .
 H5C H 0.237796 0.003726 1.198208 0.038 Uiso 1 1 calc R U . . .
 C6 C 0.36947(12) 0.11463(10) 1.20821(6) 0.0259(4) Uani 1 1 d . . . . .
 H6A H 0.423418 0.126420 1.194575 0.039 Uiso 1 1 calc R U . . .
 H6B H 0.377209 0.092337 1.238837 0.039 Uiso 1 1 calc R U . . .
 H6C H 0.329269 0.157211 1.206320 0.039 Uiso 1 1 calc R U . . .
 C7 C 0.40263(12) -0.00028(9) 1.18480(6) 0.0263(4) Uani 1 1 d . . . . .
 H7A H 0.383134 -0.031643 1.168427 0.039 Uiso 1 1 calc R U . . .
 H7B H 0.411984 -0.024815 1.214906 0.039 Uiso 1 1 calc R U . . .
 H7C H 0.455291 0.014815 1.171329 0.039 Uiso 1 1 calc R U . . .
 C8 C 0.50396(10) 0.16506(9) 1.06030(6) 0.0199(3) Uani 1 1 d . . . . .
 C9 C 0.52701(11) 0.20533(10) 1.01475(6) 0.0239(4) Uani 1 1 d . . . . .
 H9A H 0.501776 0.187061 0.992711 0.036 Uiso 1 1 calc R U . . .
 H9B H 0.588195 0.199721 1.010190 0.036 Uiso 1 1 calc R U . . .
 H9C H 0.505745 0.254872 1.012298 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.54337(11) 0.19693(10) 1.09356(6) 0.0252(4) Uani 1 1 d . . . . .
 H10A H 0.515468 0.244498 1.092893 0.038 Uiso 1 1 calc R U . . .
 H10B H 0.603313 0.197985 1.086167 0.038 Uiso 1 1 calc R U . . .
 H10C H 0.536406 0.168573 1.122770 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.54567(11) 0.08887(10) 1.06314(6) 0.0256(4) Uani 1 1 d . . . . .
 H11A H 0.540582 0.062953 1.093161 0.038 Uiso 1 1 calc R U . . .
 H11B H 0.605170 0.088398 1.054196 0.038 Uiso 1 1 calc R U . . .
 H11C H 0.517661 0.066995 1.043866 0.038 Uiso 1 1 calc R U . . .
 C12 C 0.16547(10) 0.09756(9) 1.13452(5) 0.0175(3) Uani 1 1 d . . . . .
 C13 C 0.09909(11) 0.14396(9) 1.14854(5) 0.0197(3) Uani 1 1 d . . . . .
 C14 C 0.01934(11) 0.12243(9) 1.15624(6) 0.0221(3) Uani 1 1 d . . . . .
 H14 H -0.025421 0.152175 1.166717 0.026 Uiso 1 1 calc R U . . .
 C15 C 0.00431(12) 0.05867(10) 1.14892(6) 0.0253(4) Uani 1 1 d . . . . .
 H15 H -0.050576 0.045603 1.153595 0.030 Uiso 1 1 calc R U . . .
 C16 C 0.06996(12) 0.01382(9) 1.13468(6) 0.0231(4) Uani 1 1 d . . . . .
 H16 H 0.059202 -0.029709 1.129594 0.028 Uiso 1 1 calc R U . . .
 C17 C 0.15089(11) 0.03152(9) 1.12777(5) 0.0200(3) Uani 1 1 d . . . . .
 C18 C 0.11198(11) 0.21588(9) 1.15534(6) 0.0207(3) Uani 1 1 d . . . . .
 H18 H 0.162291 0.229639 1.136975 0.025 Uiso 1 1 calc R U . . .
 C19 C 0.03722(12) 0.27136(9) 1.13979(6) 0.0254(4) Uani 1 1 d . . . . .
 H19A H 0.018830 0.263747 1.111935 0.031 Uiso 1 1 calc R U . . .
 H19B H -0.010087 0.265276 1.161389 0.031 Uiso 1 1 calc R U . . .
 C20 C 0.05708(14) 0.34592(10) 1.13333(8) 0.0356(5) Uani 1 1 d . . . . .
 H20A H 0.101783 0.353236 1.110804 0.053 Uiso 1 1 calc R U . . .
 H20B H 0.075596 0.353925 1.160713 0.053 Uiso 1 1 calc R U . . .
 H20C H 0.006638 0.378539 1.124303 0.053 Uiso 1 1 calc R U . . .
 C21 C 0.13081(12) 0.21516(10) 1.20273(6) 0.0255(4) Uani 1 1 d . . . . .
 H21A H 0.185920 0.186778 1.209486 0.031 Uiso 1 1 calc R U . . .
 H21B H 0.135667 0.263383 1.205401 0.031 Uiso 1 1 calc R U . . .
 C22 C 0.06574(15) 0.18678(12) 1.23645(6) 0.0368(5) Uani 1 1 d . . . . .
 H22A H 0.010017 0.211925 1.228841 0.055 Uiso 1 1 calc R U . . .
 H22B H 0.079314 0.193048 1.265177 0.055 Uiso 1 1 calc R U . . .
 H22C H 0.065932 0.137054 1.237054 0.055 Uiso 1 1 calc R U . . .
 C23 C 0.22269(12) -0.01819(9) 1.11252(6) 0.0215(3) Uani 1 1 d . . . . .
 H23 H 0.274606 -0.012442 1.126438 0.026 Uiso 1 1 calc R U . . .
 C24 C 0.23861(12) 0.00150(9) 1.06265(6) 0.0233(4) Uani 1 1 d . . . . .
 H24A H 0.199137 -0.019429 1.048054 0.028 Uiso 1 1 calc R U . . .
 H24B H 0.227086 0.052763 1.053133 0.028 Uiso 1 1 calc R U . . .
 C25 C 0.32817(13) -0.02312(10) 1.04853(6) 0.0286(4) Uani 1 1 d . . . . .
 H25A H 0.334120 -0.012025 1.016708 0.043 Uiso 1 1 calc R U . . .
 H25B H 0.340716 -0.073616 1.058869 0.043 Uiso 1 1 calc R U . . .
 H25C H 0.367328 0.000437 1.060935 0.043 Uiso 1 1 calc R U . . .
 C26 C 0.21071(14) -0.09569(9) 1.12572(6) 0.0293(4) Uani 1 1 d . . . . .
 H26A H 0.158103 -0.102151 1.113379 0.035 Uiso 1 1 calc R U . . .
 H26B H 0.257595 -0.123418 1.112456 0.035 Uiso 1 1 calc R U . . .
 C27 C 0.20686(15) -0.12457(10) 1.17461(7) 0.0349(5) Uani 1 1 d . . . . .
 H27A H 0.197967 -0.173634 1.180009 0.052 Uiso 1 1 calc R U . . .
 H27B H 0.160358 -0.097874 1.188173 0.052 Uiso 1 1 calc R U . . .
 H27C H 0.259784 -0.120775 1.187060 0.052 Uiso 1 1 calc R U . . .
 C28 C 0.34984(10) 0.24241(9) 1.00481(5) 0.0167(3) Uani 1 1 d . . . . .
 C29 C 0.35148(10) 0.31379(9) 1.00550(6) 0.0188(3) Uani 1 1 d . . . . .
 C30 C 0.34153(11) 0.36245(9) 0.96672(6) 0.0221(3) Uani 1 1 d . . . . .
 H30 H 0.341460 0.410379 0.966917 0.027 Uiso 1 1 calc R U . . .
 C31 C 0.33170(11) 0.34273(9) 0.92768(6) 0.0234(4) Uani 1 1 d . . . . .
 H31 H 0.325890 0.376836 0.901488 0.028 Uiso 1 1 calc R U . . .
 C32 C 0.33040(11) 0.27336(9) 0.92709(6) 0.0214(3) Uani 1 1 d . . . . .
 H32 H 0.324378 0.260139 0.900221 0.026 Uiso 1 1 calc R U . . .
 C33 C 0.33779(10) 0.22195(9) 0.96537(5) 0.0178(3) Uani 1 1 d . . . . .
 C34 C 0.36496(11) 0.33640(9) 1.04783(6) 0.0219(3) Uani 1 1 d . . . . .
 H34 H 0.402808 0.297657 1.065479 0.026 Uiso 1 1 calc R U . . .
 C35 C 0.28252(12) 0.34602(10) 1.07504(6) 0.0283(4) Uani 1 1 d . . . . .
 H35A H 0.251447 0.392597 1.063779 0.034 Uiso 1 1 calc R U . . .
 H35B H 0.247120 0.310608 1.071766 0.034 Uiso 1 1 calc R U . . .
 C36 C 0.29805(17) 0.33922(16) 1.12343(8) 0.0514(7) Uani 1 1 d . . . . .
 H36A H 0.332164 0.374784 1.126886 0.077 Uiso 1 1 calc R U . . .
 H36B H 0.327761 0.292819 1.134880 0.077 Uiso 1 1 calc R U . . .
 H36C H 0.244164 0.345711 1.139438 0.077 Uiso 1 1 calc R U . . .
 C37 C 0.40891(13) 0.40233(10) 1.04116(7) 0.0276(4) Uani 1 1 d . . . . .
 H37A H 0.372866 0.441471 1.023464 0.033 Uiso 1 1 calc R U . . .
 H37B H 0.413499 0.414141 1.069917 0.033 Uiso 1 1 calc R U . . .
 C38 C 0.49636(13) 0.39647(11) 1.01911(7) 0.0315(4) Uani 1 1 d . . . . .
 H38A H 0.492357 0.387919 0.989772 0.047 Uiso 1 1 calc R U . . .
 H38B H 0.532808 0.357764 1.036190 0.047 Uiso 1 1 calc R U . . .
 H38C H 0.520007 0.439984 1.017228 0.047 Uiso 1 1 calc R U . . .
 C39 C 0.33070(11) 0.14664(9) 0.96333(5) 0.0197(3) Uani 1 1 d . . . . .
 H39 H 0.312055 0.123495 0.993109 0.024 Uiso 1 1 calc R U . . .
 C40 C 0.26254(11) 0.14241(9) 0.93231(6) 0.0228(4) Uani 1 1 d . . . . .
 H40A H 0.213435 0.177173 0.936222 0.027 Uiso 1 1 calc R U . . .
 H40B H 0.284525 0.154985 0.901946 0.027 Uiso 1 1 calc R U . . .
 C41 C 0.23387(16) 0.07120(11) 0.93923(8) 0.0399(5) Uani 1 1 d . . . . .
 H41A H 0.189966 0.072398 0.918841 0.060 Uiso 1 1 calc R U . . .
 H41B H 0.211499 0.058426 0.969143 0.060 Uiso 1 1 calc R U . . .
 H41C H 0.281581 0.036692 0.934190 0.060 Uiso 1 1 calc R U . . .
 C42 C 0.41575(12) 0.10517(9) 0.95255(6) 0.0250(4) Uani 1 1 d . . . . .
 H42A H 0.453243 0.100538 0.977003 0.030 Uiso 1 1 calc R U . . .
 H42B H 0.405915 0.057651 0.950721 0.030 Uiso 1 1 calc R U . . .
 C43 C 0.46120(13) 0.13665(11) 0.91057(7) 0.0311(4) Uani 1 1 d . . . . .
 H43A H 0.424644 0.142176 0.886028 0.047 Uiso 1 1 calc R U . . .
 H43B H 0.512754 0.105708 0.905952 0.047 Uiso 1 1 calc R U . . .
 H43C H 0.475409 0.182277 0.912747 0.047 Uiso 1 1 calc R U . . .
 C44 C -0.05738(14) 0.07102(11) 1.02356(8) 0.0377(5) Uani 1 1 d . . . . .
 H44A H -0.030345 0.051721 1.051317 0.056 Uiso 1 1 calc R U . . .
 H44B H -0.015535 0.088901 1.001622 0.056 Uiso 1 1 calc R U . . .
 H44C H -0.081958 0.034406 1.014046 0.056 Uiso 1 1 calc R U . . .
 C45 C -0.21206(13) 0.10697(11) 1.07820(9) 0.0386(5) Uani 1 1 d . . . . .
 H45A H -0.179817 0.094643 1.104717 0.058 Uiso 1 1 calc R U . . .
 H45B H -0.231637 0.065159 1.072523 0.058 Uiso 1 1 calc R U . . .
 H45C H -0.260500 0.141588 1.081978 0.058 Uiso 1 1 calc R U . . .
 C46 C -0.20838(14) 0.16253(13) 0.98115(8) 0.0424(5) Uani 1 1 d . . . . .
 H46A H -0.252650 0.201545 0.982745 0.064 Uiso 1 1 calc R U . . .
 H46B H -0.233903 0.120965 0.979906 0.064 Uiso 1 1 calc R U . . .
 H46C H -0.172597 0.174433 0.954970 0.064 Uiso 1 1 calc R U . . .
 C47 C -0.18888(13) 0.26242(10) 1.11635(6) 0.0289(4) Uani 1 1 d . . . . .
 H47A H -0.231980 0.231054 1.121898 0.043 Uiso 1 1 calc R U . . .
 H47B H -0.210839 0.306181 1.125477 0.043 Uiso 1 1 calc R U . . .
 H47C H -0.139146 0.240357 1.132832 0.043 Uiso 1 1 calc R U . . .
 C48 C -0.26160(13) 0.31219(11) 1.02742(8) 0.0341(4) Uani 1 1 d . . . . .
 H48A H -0.249751 0.325139 0.996017 0.051 Uiso 1 1 calc R U . . .
 H48B H -0.290852 0.352797 1.037974 0.051 Uiso 1 1 calc R U . . .
 H48C H -0.297071 0.274742 1.033284 0.051 Uiso 1 1 calc R U . . .
 C49 C -0.10131(13) 0.35935(10) 1.04603(7) 0.0296(4) Uani 1 1 d . . . . .
 H49A H -0.044584 0.345494 1.057069 0.044 Uiso 1 1 calc R U . . .
 H49B H -0.131422 0.394893 1.060962 0.044 Uiso 1 1 calc R U . . .
 H49C H -0.097746 0.378412 1.014691 0.044 Uiso 1 1 calc R U . . .
 C50 C 0.02036(14) 0.19936(11) 0.91248(7) 0.0351(5) Uani 1 1 d . . . . .
 H50A H 0.066570 0.176689 0.931408 0.053 Uiso 1 1 calc R U . . .
 H50B H 0.018562 0.174130 0.888929 0.053 Uiso 1 1 calc R U . . .
 H50C H -0.032860 0.199011 0.929491 0.053 Uiso 1 1 calc R U . . .
 C51 C -0.05938(17) 0.33227(15) 0.85718(9) 0.0531(7) Uani 1 1 d . . . . .
 H51A H -0.107948 0.335839 0.877457 0.080 Uiso 1 1 calc R U . . .
 H51B H -0.069137 0.302867 0.836988 0.080 Uiso 1 1 calc R U . . .
 H51C H -0.051378 0.378858 0.840741 0.080 Uiso 1 1 calc R U . . .
 C52 C 0.12561(16) 0.28774(12) 0.84640(7) 0.0394(5) Uani 1 1 d . . . . .
 H52A H 0.130850 0.334732 0.829714 0.059 Uiso 1 1 calc R U . . .
 H52B H 0.113612 0.258270 0.826712 0.059 Uiso 1 1 calc R U . . .
 H52C H 0.178254 0.267828 0.860844 0.059 Uiso 1 1 calc R U . . .
 C53 C 0.08989(13) 0.43757(10) 0.97563(7) 0.0311(4) Uani 1 1 d . . . . .
 H53A H 0.151265 0.428198 0.973193 0.047 Uiso 1 1 calc R U . . .
 H53B H 0.069449 0.407103 1.001733 0.047 Uiso 1 1 calc R U . . .
 H53C H 0.073053 0.486380 0.977729 0.047 Uiso 1 1 calc R U . . .
 C54 C -0.06866(13) 0.46416(11) 0.92303(7) 0.0348(5) Uani 1 1 d . . . . .
 H54A H -0.088040 0.469673 0.893457 0.052 Uiso 1 1 calc R U . . .
 H54B H -0.071821 0.510078 0.930572 0.052 Uiso 1 1 calc R U . . .
 H54C H -0.104344 0.435529 0.943580 0.052 Uiso 1 1 calc R U . . .
 C55 C 0.10200(15) 0.46987(11) 0.87860(8) 0.0405(5) Uani 1 1 d . . . . .
 H55A H 0.161071 0.449236 0.878460 0.061 Uiso 1 1 calc R U . . .
 H55B H 0.098196 0.518653 0.881317 0.061 Uiso 1 1 calc R U . . .
 H55C H 0.077264 0.467578 0.851369 0.061 Uiso 1 1 calc R U . . .
 Si5 Si 0.15235(3) 0.51927(3) 0.69244(2) 0.02586(11) Uani 1 1 d . . . . .
 Si6 Si 0.16760(3) 0.65491(3) 0.71679(2) 0.02899(11) Uani 1 1 d . . . . .
 Si7 Si 0.40341(3) 0.58680(3) 0.55124(2) 0.02352(10) Uani 1 1 d . . . . .
 Si8 Si 0.35659(3) 0.72847(3) 0.57110(2) 0.02452(10) Uani 1 1 d . . . . .
 Mg2 Mg 0.53113(3) 0.52080(3) 0.73308(2) 0.01721(11) Uani 1 1 d . . . . .
 Na4 Na 0.33005(5) 0.53027(5) 0.73887(2) 0.03540(19) Uani 1 1 d . . . . .
 Na5 Na 0.32420(5) 0.58943(5) 0.64970(2) 0.03472(19) Uani 1 1 d . . . . .
 Na6 Na 0.49431(4) 0.62441(4) 0.63867(2) 0.02538(15) Uani 1 1 d . . . . .
 O3 O 0.44731(8) 0.52378(6) 0.69036(4) 0.0203(2) Uani 1 1 d . . . . .
 O4 O 0.44071(8) 0.59245(6) 0.70946(4) 0.0212(2) Uani 1 1 d . . . . .
 N5 N 0.54131(9) 0.45972(7) 0.79373(4) 0.0168(3) Uani 1 1 d . . . . .
 N6 N 0.65558(9) 0.52985(7) 0.72569(5) 0.0174(3) Uani 1 1 d . . . . .
 N7 N 0.20928(9) 0.58046(8) 0.70040(5) 0.0229(3) Uani 1 1 d . . . . .
 N8 N 0.39164(9) 0.64267(8) 0.58568(5) 0.0211(3) Uani 1 1 d . . . . .
 C56 C 0.61322(11) 0.43739(9) 0.81426(5) 0.0185(3) Uani 1 1 d . . . . .
 C57 C 0.68964(11) 0.45860(9) 0.79554(6) 0.0215(3) Uani 1 1 d . . . . .
 H57 H 0.736011 0.440747 0.813631 0.026 Uiso 1 1 calc R U . . .
 C58 C 0.71174(10) 0.50082(9) 0.75553(6) 0.0190(3) Uani 1 1 d . . . . .
 C59 C 0.62238(11) 0.38925(9) 0.86033(6) 0.0228(4) Uani 1 1 d . . . . .
 C60 C 0.54344(11) 0.35848(10) 0.88104(6) 0.0240(4) Uani 1 1 d . . . . .
 H60A H 0.555642 0.330981 0.910204 0.036 Uiso 1 1 calc R U . . .
 H60B H 0.526357 0.328459 0.862977 0.036 Uiso 1 1 calc R U . . .
 H60C H 0.497934 0.396375 0.883156 0.036 Uiso 1 1 calc R U . . .
 C61 C 0.64884(14) 0.43294(12) 0.89120(6) 0.0336(4) Uani 1 1 d . . . . .
 H61A H 0.702646 0.449122 0.880696 0.050 Uiso 1 1 calc R U . . .
 H61B H 0.654683 0.404209 0.920546 0.050 Uiso 1 1 calc R U . . .
 H61C H 0.605975 0.473223 0.891966 0.050 Uiso 1 1 calc R U . . .
 C62 C 0.69043(12) 0.32654(11) 0.85843(7) 0.0321(4) Uani 1 1 d . . . . .
 H62A H 0.674439 0.299769 0.838065 0.048 Uiso 1 1 calc R U . . .
 H62B H 0.695904 0.296671 0.887458 0.048 Uiso 1 1 calc R U . . .
 H62C H 0.744204 0.343304 0.848575 0.048 Uiso 1 1 calc R U . . .
 C63 C 0.80818(10) 0.50470(9) 0.74987(6) 0.0215(3) Uani 1 1 d . . . . .
 C64 C 0.83743(11) 0.55229(10) 0.70814(6) 0.0260(4) Uani 1 1 d . . . . .
 H64A H 0.820647 0.536859 0.682711 0.039 Uiso 1 1 calc R U . . .
 H64B H 0.898688 0.549970 0.707472 0.039 Uiso 1 1 calc R U . . .
 H64C H 0.811618 0.600392 0.707625 0.039 Uiso 1 1 calc R U . . .
 C65 C 0.83865(12) 0.53068(11) 0.78832(6) 0.0280(4) Uani 1 1 d . . . . .
 H65A H 0.808559 0.576998 0.789455 0.042 Uiso 1 1 calc R U . . .
 H65B H 0.899050 0.533332 0.784378 0.042 Uiso 1 1 calc R U . . .
 H65C H 0.827695 0.498215 0.815563 0.042 Uiso 1 1 calc R U . . .
 C66 C 0.85131(11) 0.43022(10) 0.74925(6) 0.0272(4) Uani 1 1 d . . . . .
 H66A H 0.841447 0.399818 0.777463 0.041 Uiso 1 1 calc R U . . .
 H66B H 0.911809 0.430800 0.743605 0.041 Uiso 1 1 calc R U . . .
 H66C H 0.828113 0.412660 0.726273 0.041 Uiso 1 1 calc R U . . .
 C67 C 0.45942(10) 0.44186(8) 0.80576(5) 0.0163(3) Uani 1 1 d . . . . .
 C68 C 0.39906(11) 0.48942(9) 0.82314(5) 0.0186(3) Uani 1 1 d . . . . .
 C69 C 0.31439(11) 0.47908(9) 0.82473(5) 0.0205(3) Uani 1 1 d . . . . .
 H69 H 0.272830 0.511167 0.835451 0.025 Uiso 1 1 calc R U . . .
 C70 C 0.29026(11) 0.42293(9) 0.81093(6) 0.0216(3) Uani 1 1 d . . . . .
 H70 H 0.232520 0.417437 0.811570 0.026 Uiso 1 1 calc R U . . .
 C71 C 0.35058(11) 0.37474(9) 0.79617(6) 0.0216(3) Uani 1 1 d . . . . .
 H71 H 0.333694 0.335361 0.787968 0.026 Uiso 1 1 calc R U . . .
 C72 C 0.43527(11) 0.38296(8) 0.79316(5) 0.0178(3) Uani 1 1 d . . . . .
 C73 C 0.42446(12) 0.54939(10) 0.84064(6) 0.0247(4) Uani 1 1 d . . . . .
 H73 H 0.485549 0.550525 0.832910 0.030 Uiso 1 1 calc R U . . .
 C74 C 0.37856(13) 0.62040(9) 0.81880(6) 0.0266(4) Uani 1 1 d . . . . .
 H74A H 0.390682 0.627508 0.787016 0.032 Uiso 1 1 calc R U . . .
 H74B H 0.317311 0.619782 0.823814 0.032 Uiso 1 1 calc R U . . .
 C75 C 0.40320(15) 0.68183(11) 0.83537(8) 0.0364(5) Uani 1 1 d . . . . .
 H75A H 0.378776 0.725646 0.817103 0.055 Uiso 1 1 calc R U . . .
 H75B H 0.464505 0.679366 0.834129 0.055 Uiso 1 1 calc R U . . .
 H75C H 0.382116 0.679855 0.865503 0.055 Uiso 1 1 calc R U . . .
 C76 C 0.41542(16) 0.53698(11) 0.89097(7) 0.0368(5) Uani 1 1 d . . . . .
 H76A H 0.444834 0.490046 0.902935 0.044 Uiso 1 1 calc R U . . .
 H76B H 0.444904 0.571244 0.900775 0.044 Uiso 1 1 calc R U . . .
 C77 C 0.32705(17) 0.54200(11) 0.91063(7) 0.0390(5) Uani 1 1 d . . . . .
 H77A H 0.295502 0.586897 0.897659 0.058 Uiso 1 1 calc R U . . .
 H77B H 0.329057 0.538293 0.942128 0.058 Uiso 1 1 calc R U . . .
 H77C H 0.299322 0.504068 0.904865 0.058 Uiso 1 1 calc R U . . .
 C78 C 0.50150(11) 0.32844(9) 0.77849(6) 0.0203(3) Uani 1 1 d . . . . .
 H78 H 0.554474 0.330685 0.792731 0.024 Uiso 1 1 calc R U . . .
 C79 C 0.47905(13) 0.25404(9) 0.79524(7) 0.0274(4) Uani 1 1 d . . . . .
 H79A H 0.453057 0.250879 0.824895 0.033 Uiso 1 1 calc R U . . .
 H79B H 0.436968 0.245207 0.776197 0.033 Uiso 1 1 calc R U . . .
 C80 C 0.55452(15) 0.19791(10) 0.79654(8) 0.0379(5) Uani 1 1 d . . . . .
 H80A H 0.580624 0.200653 0.767291 0.057 Uiso 1 1 calc R U . . .
 H80B H 0.536217 0.151942 0.806741 0.057 Uiso 1 1 calc R U . . .
 H80C H 0.595342 0.204969 0.816432 0.057 Uiso 1 1 calc R U . . .
 C81 C 0.52158(12) 0.34322(9) 0.72903(6) 0.0244(4) Uani 1 1 d . . . . .
 H81A H 0.546648 0.387200 0.721169 0.029 Uiso 1 1 calc R U . . .
 H81B H 0.564490 0.305413 0.722318 0.029 Uiso 1 1 calc R U . . .
 C82 C 0.44736(13) 0.34920(11) 0.70052(7) 0.0319(4) Uani 1 1 d . . . . .
 H82A H 0.467252 0.352906 0.670094 0.048 Uiso 1 1 calc R U . . .
 H82B H 0.408142 0.390816 0.703448 0.048 Uiso 1 1 calc R U . . .
 H82C H 0.418766 0.307747 0.709612 0.048 Uiso 1 1 calc R U . . .
 C83 C 0.66585(10) 0.57698(9) 0.68503(6) 0.0184(3) Uani 1 1 d . . . . .
 C84 C 0.65576(11) 0.64951(9) 0.68437(6) 0.0210(3) Uani 1 1 d . . . . .
 C85 C 0.64802(12) 0.69537(9) 0.64418(6) 0.0240(4) Uani 1 1 d . . . . .
 H85 H 0.639442 0.744138 0.643262 0.029 Uiso 1 1 calc R U . . .
 C86 C 0.65253(12) 0.67154(10) 0.60549(6) 0.0255(4) Uani 1 1 d . . . . .
 H86 H 0.646884 0.703676 0.578473 0.031 Uiso 1 1 calc R U . . .
 C87 C 0.66536(11) 0.60035(10) 0.60662(6) 0.0240(4) Uani 1 1 d . . . . .
 H87 H 0.669914 0.584300 0.580014 0.029 Uiso 1 1 calc R U . . .
 C88 C 0.67177(11) 0.55166(9) 0.64585(6) 0.0208(3) Uani 1 1 d . . . . .
 C89 C 0.65669(12) 0.67714(10) 0.72623(6) 0.0257(4) Uani 1 1 d . . . . .
 H89 H 0.693709 0.641355 0.746395 0.031 Uiso 1 1 calc R U . . .
 C90 C 0.57034(13) 0.68511(10) 0.74981(6) 0.0274(4) Uani 1 1 d . . . . .
 H90A H 0.548252 0.639811 0.755030 0.033 Uiso 1 1 calc R U . . .
 H90B H 0.577916 0.695834 0.778566 0.033 Uiso 1 1 calc R U . . .
 C91 C 0.50486(14) 0.74099(11) 0.72603(7) 0.0366(5) Uani 1 1 d . . . . .
 H91A H 0.499972 0.733367 0.696546 0.055 Uiso 1 1 calc R U . . .
 H91B H 0.521955 0.787045 0.724413 0.055 Uiso 1 1 calc R U . . .
 H91C H 0.450490 0.738542 0.741833 0.055 Uiso 1 1 calc R U . . .
 C92 C 0.69543(14) 0.74544(11) 0.71980(7) 0.0337(4) Uani 1 1 d . . . . .
 H92A H 0.661109 0.781722 0.699183 0.040 Uiso 1 1 calc R U . . .
 H92B H 0.691778 0.760628 0.748005 0.040 Uiso 1 1 calc R U . . .
 C93 C 0.78637(15) 0.74156(12) 0.70292(8) 0.0397(5) Uani 1 1 d . . . . .
 H93A H 0.791193 0.726146 0.675095 0.060 Uiso 1 1 calc R U . . .
 H93B H 0.821874 0.708324 0.724039 0.060 Uiso 1 1 calc R U . . .
 H93C H 0.804625 0.787716 0.698736 0.060 Uiso 1 1 calc R U . . .
 C94 C 0.68532(12) 0.47370(10) 0.64542(6) 0.0254(4) Uani 1 1 d . . . . .
 H94 H 0.678959 0.449273 0.676450 0.030 Uiso 1 1 calc R U . . .
 C95 C 0.61542(12) 0.45418(10) 0.62146(7) 0.0275(4) Uani 1 1 d . . . . .
 H95A H 0.614114 0.482669 0.591559 0.033 Uiso 1 1 calc R U . . .
 H95B H 0.560951 0.466464 0.636358 0.033 Uiso 1 1 calc R U . . .
 C96 C 0.62412(14) 0.37718(10) 0.61863(7) 0.0329(4) Uani 1 1 d . . . . .
 H96A H 0.673116 0.366150 0.599890 0.049 Uiso 1 1 calc R U . . .
 H96B H 0.573473 0.367983 0.606377 0.049 Uiso 1 1 calc R U . . .
 H96C H 0.631321 0.348131 0.647808 0.049 Uiso 1 1 calc R U . . .
 C97 C 0.77398(13) 0.44665(11) 0.62984(7) 0.0326(4) Uani 1 1 d . . . . .
 H97A H 0.814911 0.457871 0.648599 0.039 Uiso 1 1 calc R U . . .
 H97B H 0.778983 0.395232 0.634406 0.039 Uiso 1 1 calc R U . . .
 C98 C 0.79906(15) 0.47445(13) 0.58294(8) 0.0424(5) Uani 1 1 d . . . . .
 H98A H 0.754480 0.470964 0.564062 0.064 Uiso 1 1 calc R U . . .
 H98B H 0.851237 0.447057 0.574999 0.064 Uiso 1 1 calc R U . . .
 H98C H 0.807707 0.523357 0.579364 0.064 Uiso 1 1 calc R U . . .
 C99 C 0.22317(14) 0.43720(11) 0.68598(7) 0.0358(5) Uani 1 1 d . . . . .
 H99A H 0.262846 0.447872 0.661292 0.054 Uiso 1 1 calc R U . . .
 H99B H 0.189209 0.402670 0.680723 0.054 Uiso 1 1 calc R U . . .
 H99C H 0.254260 0.418396 0.712580 0.054 Uiso 1 1 calc R U . . .
 C100 C 0.07829(14) 0.49012(15) 0.73933(8) 0.0482(6) Uani 1 1 d . . . . .
 H10D H 0.109573 0.474668 0.766104 0.072 Uiso 1 1 calc R U . . .
 H10E H 0.051747 0.451465 0.733698 0.072 Uiso 1 1 calc R U . . .
 H10F H 0.034960 0.529047 0.742617 0.072 Uiso 1 1 calc R U . . .
 C101 C 0.08760(16) 0.54598(13) 0.64233(8) 0.0446(6) Uani 1 1 d . . . . .
 H10G H 0.044622 0.585095 0.645705 0.067 Uiso 1 1 calc R U . . .
 H10H H 0.060444 0.506547 0.638461 0.067 Uiso 1 1 calc R U . . .
 H10I H 0.124112 0.560178 0.616786 0.067 Uiso 1 1 calc R U . . .
 C102 C 0.13232(16) 0.64108(14) 0.77618(7) 0.0452(6) Uani 1 1 d . . . . .
 H10J H 0.082845 0.616456 0.780654 0.068 Uiso 1 1 calc R U . . .
 H10K H 0.118071 0.686341 0.784710 0.068 Uiso 1 1 calc R U . . .
 H10L H 0.177747 0.613284 0.793963 0.068 Uiso 1 1 calc R U . . .
 C103 C 0.07358(15) 0.70485(14) 0.68605(8) 0.0445(6) Uani 1 1 d . . . . .
 H10M H 0.086540 0.710959 0.654694 0.067 Uiso 1 1 calc R U . . .
 H10N H 0.059950 0.750626 0.693932 0.067 Uiso 1 1 calc R U . . .
 H10O H 0.025458 0.678871 0.693562 0.067 Uiso 1 1 calc R U . . .
 C104 C 0.24811(17) 0.71681(12) 0.71015(8) 0.0428(5) Uani 1 1 d . . . . .
 H10P H 0.299133 0.692961 0.724893 0.064 Uiso 1 1 calc R U . . .
 H10Q H 0.225598 0.757055 0.722960 0.064 Uiso 1 1 calc R U . . .
 H10R H 0.261536 0.732652 0.679125 0.064 Uiso 1 1 calc R U . . .
 C105 C 0.39625(14) 0.49545(10) 0.58304(6) 0.0304(4) Uani 1 1 d . . . . .
 H10S H 0.429989 0.486541 0.608936 0.046 Uiso 1 1 calc R U . . .
 H10T H 0.417506 0.461793 0.564751 0.046 Uiso 1 1 calc R U . . .
 H10U H 0.337559 0.490650 0.591922 0.046 Uiso 1 1 calc R U . . .
 C106 C 0.32152(16) 0.60153(13) 0.50905(7) 0.0401(5) Uani 1 1 d . . . . .
 H10V H 0.265585 0.602512 0.523405 0.060 Uiso 1 1 calc R U . . .
 H10W H 0.330847 0.563668 0.492864 0.060 Uiso 1 1 calc R U . . .
 H10X H 0.325483 0.646090 0.488909 0.060 Uiso 1 1 calc R U . . .
 C107 C 0.50688(15) 0.58808(12) 0.51896(7) 0.0383(5) Uani 1 1 d . . . . .
 H H 0.518569 0.546395 0.506220 0.057 Uiso 1 1 calc R U . . .
 H10Y H 0.551975 0.588703 0.538271 0.057 Uiso 1 1 calc R U . . .
 H1AA H 0.503651 0.629799 0.495686 0.057 Uiso 1 1 calc R U . . .
 C108 C 0.40028(16) 0.77667(11) 0.60819(9) 0.0428(6) Uani 1 1 d . . . . .
 H10Z H 0.388645 0.754801 0.638539 0.064 Uiso 1 1 calc R U . . .
 H1AB H 0.373875 0.825313 0.602629 0.064 Uiso 1 1 calc R U . . .
 H1AC H 0.461083 0.775011 0.602730 0.064 Uiso 1 1 calc R U . . .
 C109 C 0.23856(13) 0.74640(11) 0.57430(7) 0.0342(4) Uani 1 1 d . . . . .
 H10 H 0.215116 0.720983 0.555357 0.051 Uiso 1 1 calc R U . . .
 H1AD H 0.220776 0.796498 0.564839 0.051 Uiso 1 1 calc R U . . .
 H1AE H 0.218362 0.731040 0.604381 0.051 Uiso 1 1 calc R U . . .
 C110 C 0.38612(15) 0.77126(13) 0.51371(8) 0.0439(6) Uani 1 1 d . . . . .
 H11D H 0.445164 0.755454 0.507124 0.066 Uiso 1 1 calc R U . . .
 H11E H 0.377898 0.821991 0.510929 0.066 Uiso 1 1 calc R U . . .
 H11F H 0.350625 0.758538 0.493283 0.066 Uiso 1 1 calc R U . . .
 Si9 Si 0.48752(3) 0.89018(3) 0.35128(2) 0.02312(10) Uani 1 1 d . . . . .
 Si10 Si 0.51896(3) 0.99459(2) 0.40275(2) 0.02232(10) Uani 1 1 d . . . . .
 Si11 Si 0.75332(3) 0.90929(3) 0.21959(2) 0.02261(10) Uani 1 1 d . . . . .
 Si12 Si 0.71488(3) 1.05414(2) 0.23972(2) 0.02081(10) Uani 1 1 d . . . . .
 Mg3 Mg 0.87103(3) 0.85239(3) 0.40129(2) 0.01829(11) Uani 1 1 d . . . . .
 Na7 Na 0.67054(4) 0.87223(4) 0.41173(2) 0.02452(15) Uani 1 1 d . . . . .
 Na8 Na 0.67030(4) 0.94220(4) 0.32297(2) 0.02480(15) Uani 1 1 d . . . . .
 Na9 Na 0.84805(4) 0.91778(4) 0.30104(2) 0.02326(14) Uani 1 1 d . . . . .
 O5 O 0.78362(8) 0.85157(6) 0.36154(4) 0.0209(2) Uani 1 1 d . . . . .
 O6 O 0.78632(8) 0.92528(6) 0.37296(4) 0.0206(2) Uani 1 1 d . . . . .
 N9 N 0.87728(9) 0.79025(7) 0.46126(4) 0.0171(3) Uani 1 1 d . . . . .
 N10 N 0.99677(9) 0.85346(7) 0.39160(5) 0.0183(3) Uani 1 1 d . . . . .
 N11 N 0.55190(9) 0.93299(8) 0.37308(5) 0.0205(3) Uani 1 1 d . . . . .
 N12 N 0.74010(9) 0.96667(8) 0.25304(4) 0.0196(3) Uani 1 1 d . . . . .
 C111 C 0.94937(11) 0.76527(9) 0.48116(5) 0.0186(3) Uani 1 1 d . . . . .
 C112 C 1.02705(11) 0.78249(9) 0.46184(6) 0.0210(3) Uani 1 1 d . . . . .
 H112 H 1.072882 0.762832 0.479998 0.025 Uiso 1 1 calc R U . . .
 C113 C 1.05220(11) 0.82240(9) 0.42156(6) 0.0197(3) Uani 1 1 d . . . . .
 C114 C 0.95812(11) 0.71349(10) 0.52604(6) 0.0237(4) Uani 1 1 d . . . . .
 C115 C 0.87588(12) 0.69216(10) 0.54878(6) 0.0284(4) Uani 1 1 d . . . . .
 H11G H 0.839700 0.733602 0.554765 0.043 Uiso 1 1 calc R U . . .
 H11H H 0.888260 0.659150 0.576206 0.043 Uiso 1 1 calc R U . . .
 H11I H 0.847137 0.670115 0.529892 0.043 Uiso 1 1 calc R U . . .
 C116 C 1.00185(12) 0.74510(11) 0.55796(6) 0.0293(4) Uani 1 1 d . . . . .
 H11J H 1.057377 0.755183 0.545770 0.044 Uiso 1 1 calc R U . . .
 H11K H 1.008093 0.711866 0.585785 0.044 Uiso 1 1 calc R U . . .
 H11L H 0.967877 0.788336 0.562615 0.044 Uiso 1 1 calc R U . . .
 C117 C 1.01230(14) 0.64590(10) 0.51834(7) 0.0342(5) Uani 1 1 d . . . . .
 H11M H 0.986026 0.626975 0.496957 0.051 Uiso 1 1 calc R U . . .
 H11N H 1.016823 0.611647 0.545812 0.051 Uiso 1 1 calc R U . . .
 H11O H 1.068460 0.656159 0.507381 0.051 Uiso 1 1 calc R U . . .
 C118 C 1.14849(11) 0.82804(10) 0.41812(6) 0.0257(4) Uani 1 1 d . . . . .
 C119 C 1.18103(12) 0.86954(12) 0.37482(7) 0.0322(4) Uani 1 1 d . . . . .
 H11P H 1.172673 0.846203 0.351157 0.048 Uiso 1 1 calc R U . . .
 H11Q H 1.240999 0.872132 0.376534 0.048 Uiso 1 1 calc R U . . .
 H11R H 1.150164 0.916745 0.369185 0.048 Uiso 1 1 calc R U . . .
 C120 C 1.16795(13) 0.86496(11) 0.45429(7) 0.0314(4) Uani 1 1 d . . . . .
 H12A H 1.132798 0.910306 0.451243 0.047 Uiso 1 1 calc R U . . .
 H12B H 1.227284 0.871808 0.451758 0.047 Uiso 1 1 calc R U . . .
 H12C H 1.156118 0.836198 0.482823 0.047 Uiso 1 1 calc R U . . .
 C121 C 1.20012(12) 0.75488(11) 0.42558(7) 0.0324(4) Uani 1 1 d . . . . .
 H12D H 1.187327 0.729299 0.454939 0.049 Uiso 1 1 calc R U . . .
 H12E H 1.260132 0.759398 0.422457 0.049 Uiso 1 1 calc R U . . .
 H12F H 1.185688 0.729470 0.404089 0.049 Uiso 1 1 calc R U . . .
 C122 C 0.79299(11) 0.78673(9) 0.47798(5) 0.0180(3) Uani 1 1 d . . . . .
 C123 C 0.75473(11) 0.83889(9) 0.50049(5) 0.0193(3) Uani 1 1 d . . . . .
 C124 C 0.66788(11) 0.84418(10) 0.50922(6) 0.0233(4) Uani 1 1 d . . . . .
 H124 H 0.641143 0.879568 0.523655 0.028 Uiso 1 1 calc R U . . .
 C125 C 0.62022(11) 0.79869(10) 0.49717(6) 0.0258(4) Uani 1 1 d . . . . .
 H125 H 0.561137 0.803914 0.502576 0.031 Uiso 1 1 calc R U . . .
 C126 C 0.65886(12) 0.74564(10) 0.47725(6) 0.0254(4) Uani 1 1 d . . . . .
 H126 H 0.626086 0.713227 0.470587 0.031 Uiso 1 1 calc R U . . .
 C127 C 0.74525(11) 0.73862(9) 0.46668(6) 0.0214(3) Uani 1 1 d . . . . .
 C128 C 0.80798(11) 0.88578(9) 0.51628(5) 0.0194(3) Uani 1 1 d . . . . .
 H128 H 0.863982 0.857677 0.523070 0.023 Uiso 1 1 calc R U . . .
 C129 C 0.82402(12) 0.95064(9) 0.48138(6) 0.0230(4) Uani 1 1 d . . . . .
 H12G H 0.822078 0.940020 0.452094 0.028 Uiso 1 1 calc R U . . .
 H12H H 0.779096 0.989511 0.483938 0.028 Uiso 1 1 calc R U . . .
 C130 C 0.90909(13) 0.97296(11) 0.48640(7) 0.0318(4) Uani 1 1 d . . . . .
 H13A H 0.914501 1.017233 0.466227 0.048 Uiso 1 1 calc R U . . .
 H13B H 0.953992 0.937191 0.479864 0.048 Uiso 1 1 calc R U . . .
 H13C H 0.913399 0.978779 0.516331 0.048 Uiso 1 1 calc R U . . .
 C131 C 0.77248(12) 0.90887(10) 0.55840(6) 0.0253(4) Uani 1 1 d . . . . .
 H13D H 0.808792 0.940755 0.565798 0.030 Uiso 1 1 calc R U . . .
 H13E H 0.715919 0.935402 0.552994 0.030 Uiso 1 1 calc R U . . .
 C132 C 0.76601(14) 0.84911(11) 0.59723(6) 0.0316(4) Uani 1 1 d . . . . .
 H13F H 0.729064 0.817766 0.590554 0.047 Uiso 1 1 calc R U . . .
 H13G H 0.742852 0.867792 0.622668 0.047 Uiso 1 1 calc R U . . .
 H13H H 0.821956 0.823296 0.603470 0.047 Uiso 1 1 calc R U . . .
 C133 C 0.78669(12) 0.67838(9) 0.44624(6) 0.0252(4) Uani 1 1 d . . . . .
 H133 H 0.848621 0.676423 0.448691 0.030 Uiso 1 1 calc R U . . .
 C134 C 0.77069(14) 0.68851(10) 0.39728(6) 0.0300(4) Uani 1 1 d . . . . .
 H13I H 0.794594 0.730763 0.381925 0.036 Uiso 1 1 calc R U . . .
 H13J H 0.802423 0.648396 0.386474 0.036 Uiso 1 1 calc R U . . .
 C135 C 0.68055(15) 0.69555(11) 0.38434(7) 0.0377(5) Uani 1 1 d . . . . .
 H13K H 0.679122 0.697694 0.352975 0.057 Uiso 1 1 calc R U . . .
 H13L H 0.649420 0.738303 0.391481 0.057 Uiso 1 1 calc R U . . .
 H13M H 0.654706 0.655231 0.400183 0.057 Uiso 1 1 calc R U . . .
 C136 C 0.76289(14) 0.60780(10) 0.47200(7) 0.0315(4) Uani 1 1 d . . . . .
 H13N H 0.763337 0.607169 0.503550 0.038 Uiso 1 1 calc R U . . .
 H13O H 0.705146 0.603251 0.465046 0.038 Uiso 1 1 calc R U . . .
 C137 C 0.82252(17) 0.54597(11) 0.46170(9) 0.0450(6) Uani 1 1 d . . . . .
 H13P H 0.819445 0.544480 0.430894 0.068 Uiso 1 1 calc R U . . .
 H13Q H 0.806521 0.502787 0.479741 0.068 Uiso 1 1 calc R U . . .
 H13R H 0.880018 0.550806 0.467814 0.068 Uiso 1 1 calc R U . . .
 C138 C 1.01193(10) 0.88490(9) 0.34696(5) 0.0195(3) Uani 1 1 d . . . . .
 C139 C 0.98959(11) 0.95773(9) 0.33313(6) 0.0209(3) Uani 1 1 d . . . . .
 C140 C 0.99498(11) 0.98610(10) 0.28852(6) 0.0253(4) Uani 1 1 d . . . . .
 H140 H 0.982379 1.035086 0.278788 0.030 Uiso 1 1 calc R U . . .
 C141 C 1.01817(12) 0.94460(11) 0.25827(6) 0.0306(4) Uani 1 1 d . . . . .
 H141 H 1.021358 0.965081 0.228167 0.037 Uiso 1 1 calc R U . . .
 C142 C 1.03676(13) 0.87307(11) 0.27194(6) 0.0301(4) Uani 1 1 d . . . . .
 H142 H 1.051016 0.844803 0.250880 0.036 Uiso 1 1 calc R U . . .
 C143 C 1.03499(11) 0.84176(10) 0.31596(6) 0.0245(4) Uani 1 1 d . . . . .
 C144 C 0.96003(12) 1.00567(9) 0.36478(6) 0.0238(4) Uani 1 1 d . . . . .
 H144 H 0.933089 0.976818 0.390491 0.029 Uiso 1 1 calc R U . . .
 C145 C 0.89203(14) 1.06522(10) 0.34548(7) 0.0319(4) Uani 1 1 d . . . . .
 H14A H 0.918830 1.099458 0.323262 0.038 Uiso 1 1 calc R U . . .
 H14B H 0.851350 1.045868 0.330665 0.038 Uiso 1 1 calc R U . . .
 C146 C 0.84459(17) 1.10285(11) 0.37915(8) 0.0424(5) Uani 1 1 d . . . . .
 H14C H 0.801995 1.139443 0.364793 0.064 Uiso 1 1 calc R U . . .
 H14D H 0.884013 1.123840 0.393192 0.064 Uiso 1 1 calc R U . . .
 H14E H 0.817240 1.069493 0.401129 0.064 Uiso 1 1 calc R U . . .
 C147 C 1.03390(14) 1.03262(11) 0.38192(7) 0.0330(4) Uani 1 1 d . . . . .
 H14F H 1.011276 1.062881 0.402529 0.040 Uiso 1 1 calc R U . . .
 H14G H 1.070327 0.992305 0.398319 0.040 Uiso 1 1 calc R U . . .
 C148 C 1.08734(19) 1.07330(16) 0.34679(8) 0.0566(8) Uani 1 1 d . . . . .
 H14H H 1.110014 1.043955 0.326087 0.085 Uiso 1 1 calc R U . . .
 H14I H 1.133723 1.087216 0.360183 0.085 Uiso 1 1 calc R U . . .
 H14J H 1.052745 1.114971 0.331454 0.085 Uiso 1 1 calc R U . . .
 C149 C 1.05746(13) 0.76309(10) 0.33015(6) 0.0285(4) Uani 1 1 d . . . . .
 H149 H 1.086593 0.754591 0.358263 0.034 Uiso 1 1 calc R U . . .
 C150 C 0.97839(14) 0.72619(11) 0.33935(8) 0.0380(5) Uani 1 1 d . . . . .
 H15A H 0.934378 0.755201 0.353552 0.046 Uiso 1 1 calc R U . . .
 H15B H 0.956939 0.721856 0.311384 0.046 Uiso 1 1 calc R U . . .
 C151 C 0.99480(18) 0.65360(13) 0.36848(12) 0.0641(9) Uani 1 1 d . . . . .
 H15C H 1.035820 0.623712 0.353821 0.096 Uiso 1 1 calc R U . . .
 H15D H 0.942193 0.633240 0.374211 0.096 Uiso 1 1 calc R U . . .
 H15E H 1.016897 0.657410 0.396064 0.096 Uiso 1 1 calc R U . . .
 C152 C 1.11794(16) 0.72916(12) 0.29828(7) 0.0424(5) Uani 1 1 d . . . . .
 H15F H 1.125855 0.678103 0.309305 0.051 Uiso 1 1 calc R U . . .
 H15G H 1.090945 0.738092 0.269899 0.051 Uiso 1 1 calc R U . . .
 C153 C 1.20364(17) 0.75354(15) 0.29073(8) 0.0545(7) Uani 1 1 d . . . . .
 H15H H 1.237507 0.728260 0.270522 0.082 Uiso 1 1 calc R U . . .
 H15I H 1.231664 0.744511 0.318468 0.082 Uiso 1 1 calc R U . . .
 H15J H 1.197177 0.803634 0.278307 0.082 Uiso 1 1 calc R U . . .
 C154 C 0.44844(14) 0.81441(11) 0.39031(7) 0.0335(4) Uani 1 1 d . . . . .
 H15K H 0.496398 0.782225 0.403283 0.050 Uiso 1 1 calc R U . . .
 H15L H 0.415782 0.790012 0.374619 0.050 Uiso 1 1 calc R U . . .
 H15M H 0.412815 0.831595 0.413321 0.050 Uiso 1 1 calc R U . . .
 C155 C 0.39025(14) 0.94614(12) 0.32687(8) 0.0392(5) Uani 1 1 d . . . . .
 H15N H 0.354439 0.962986 0.349935 0.059 Uiso 1 1 calc R U . . .
 H15O H 0.359305 0.918453 0.312617 0.059 Uiso 1 1 calc R U . . .
 H15P H 0.406581 0.985980 0.305405 0.059 Uiso 1 1 calc R U . . .
 C156 C 0.54497(15) 0.85303(13) 0.30525(7) 0.0387(5) Uani 1 1 d . . . . .
 H15Q H 0.557765 0.891190 0.281477 0.058 Uiso 1 1 calc R U . . .
 H15R H 0.509602 0.824101 0.294708 0.058 Uiso 1 1 calc R U . . .
 H15S H 0.597359 0.824499 0.315678 0.058 Uiso 1 1 calc R U . . .
 C157 C 0.44591(14) 0.96452(11) 0.45015(7) 0.0327(4) Uani 1 1 d . . . . .
 H15T H 0.393339 0.956405 0.439255 0.049 Uiso 1 1 calc R U . . .
 H15U H 0.434006 1.000393 0.467792 0.049 Uiso 1 1 calc R U . . .
 H15V H 0.472430 0.921135 0.468027 0.049 Uiso 1 1 calc R U . . .
 C158 C 0.46375(13) 1.07961(10) 0.37194(7) 0.0324(4) Uani 1 1 d . . . . .
 H15W H 0.501997 1.100932 0.349171 0.049 Uiso 1 1 calc R U . . .
 H15X H 0.446499 1.111213 0.392045 0.049 Uiso 1 1 calc R U . . .
 H15Y H 0.414084 1.070823 0.358617 0.049 Uiso 1 1 calc R U . . .
 C159 C 0.61187(13) 1.01829(10) 0.42743(7) 0.0301(4) Uani 1 1 d . . . . .
 H15Z H 0.635648 0.978430 0.449217 0.045 Uiso 1 1 calc R U . . .
 H1AF H 0.593558 1.058127 0.441342 0.045 Uiso 1 1 calc R U . . .
 H1AG H 0.654594 1.030615 0.404542 0.045 Uiso 1 1 calc R U . . .
 C160 C 0.78359(17) 0.81820(11) 0.25211(7) 0.0399(5) Uani 1 1 d . . . . .
 H16A H 0.840259 0.814195 0.262784 0.060 Uiso 1 1 calc R U . . .
 H16B H 0.782478 0.784310 0.233535 0.060 Uiso 1 1 calc R U . . .
 H16C H 0.743716 0.808887 0.276873 0.060 Uiso 1 1 calc R U . . .
 C161 C 0.65923(14) 0.90493(13) 0.18821(7) 0.0381(5) Uani 1 1 d . . . . .
 H16D H 0.610008 0.900441 0.208146 0.057 Uiso 1 1 calc R U . . .
 H16E H 0.670087 0.864495 0.174255 0.057 Uiso 1 1 calc R U . . .
 H16F H 0.648649 0.947575 0.165914 0.057 Uiso 1 1 calc R U . . .
 C162 C 0.84130(14) 0.92352(11) 0.17731(7) 0.0328(4) Uani 1 1 d . . . . .
 H16G H 0.827688 0.968592 0.157535 0.049 Uiso 1 1 calc R U . . .
 H16H H 0.848363 0.886200 0.160712 0.049 Uiso 1 1 calc R U . . .
 H16I H 0.893528 0.923168 0.191724 0.049 Uiso 1 1 calc R U . . .
 C163 C 0.66687(14) 1.08844(10) 0.28880(7) 0.0334(4) Uani 1 1 d . . . . .
 H16J H 0.611852 1.072618 0.296357 0.050 Uiso 1 1 calc R U . . .
 H16L H 0.660147 1.139506 0.282091 0.050 Uiso 1 1 calc R U . . .
 H16K H 0.703701 1.070994 0.313419 0.050 Uiso 1 1 calc R U . . .
 C164 C 0.63592(15) 1.08547(12) 0.19608(8) 0.0415(5) Uani 1 1 d . . . . .
 H16M H 0.660095 1.073887 0.168660 0.062 Uiso 1 1 calc R U . . .
 H16N H 0.621070 1.136093 0.192278 0.062 Uiso 1 1 calc R U . . .
 H16O H 0.585434 1.062772 0.204557 0.062 Uiso 1 1 calc R U . . .
 C165 C 0.80652(13) 1.10349(10) 0.22065(7) 0.0308(4) Uani 1 1 d . . . . .
 H16P H 0.848439 1.092162 0.243163 0.046 Uiso 1 1 calc R U . . .
 H16Q H 0.787057 1.153663 0.215033 0.046 Uiso 1 1 calc R U . . .
 H16R H 0.831768 1.090328 0.193836 0.046 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si1 N3 1.6889(15) . ?
 Si1 C44 1.896(2) . ?
 Si1 C45 1.890(2) . ?
 Si1 C46 1.881(2) . ?
 Si2 N3 1.6964(15) . ?
 Si2 C47 1.887(2) . ?
 Si2 C48 1.896(2) . ?
 Si2 C49 1.8842(19) . ?
 Si3 N4 1.6865(16) . ?
 Si3 C50 1.889(2) . ?
 Si3 C51 1.884(2) . ?
 Si3 C52 1.885(2) . ?
 Si4 N4 1.6948(16) . ?
 Si4 C53 1.892(2) . ?
 Si4 C54 1.886(2) . ?
 Si4 C55 1.881(2) . ?
 Mg1 O1 1.9482(13) . ?
 Mg1 O2 1.9474(13) . ?
 Mg1 N1 2.0304(15) . ?
 Mg1 N2 2.0302(14) . ?
 Na1 O1 2.3239(14) . ?
 Na1 O2 2.4715(14) . ?
 Na1 N3 2.3549(16) . ?
 Na1 C12 3.0906(18) . ?
 Na1 C13 2.8315(19) . ?
 Na1 C14 2.7657(19) . ?
 Na1 C15 2.9392(19) . ?
 Na2 O1 2.5791(14) . ?
 Na2 O2 2.4637(14) . ?
 Na2 N3 2.3526(15) . ?
 Na2 N4 2.3563(16) . ?
 Na3 O1 2.4369(14) . ?
 Na3 O2 2.3520(14) . ?
 Na3 N4 2.3450(16) . ?
 Na3 C28 3.0573(17) . ?
 Na3 C31 3.0110(19) . ?
 Na3 C32 2.8362(19) . ?
 Na3 C33 2.8437(18) . ?
 O1 O2 1.5875(16) . ?
 N1 C1 1.335(2) . ?
 N1 C12 1.426(2) . ?
 N2 C3 1.332(2) . ?
 N2 C28 1.427(2) . ?
 C1 C2 1.409(2) . ?
 C1 C4 1.562(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.414(2) . ?
 C3 C8 1.566(2) . ?
 C4 C5 1.538(2) . ?
 C4 C6 1.544(2) . ?
 C4 C7 1.545(2) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.537(2) . ?
 C8 C10 1.541(2) . ?
 C8 C11 1.547(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.416(2) . ?
 C12 C17 1.421(2) . ?
 C13 C14 1.401(3) . ?
 C13 C18 1.527(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.386(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.393(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.389(3) . ?
 C17 C23 1.527(2) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.539(2) . ?
 C18 C21 1.537(2) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.524(3) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.520(3) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.548(2) . ?
 C23 C26 1.540(2) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.523(3) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.525(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.422(2) . ?
 C28 C33 1.416(2) . ?
 C29 C30 1.390(2) . ?
 C29 C34 1.528(2) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.389(3) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.380(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.404(2) . ?
 C33 C39 1.526(2) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.541(3) . ?
 C34 C37 1.543(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.533(3) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.528(3) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.538(2) . ?
 C39 C42 1.548(2) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.515(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.525(3) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 Si5 N7 1.6874(16) . ?
 Si5 C99 1.886(2) . ?
 Si5 C100 1.881(2) . ?
 Si5 C101 1.887(2) . ?
 Si6 N7 1.6957(16) . ?
 Si6 C102 1.891(2) . ?
 Si6 C103 1.889(2) . ?
 Si6 C104 1.882(3) . ?
 Si7 N8 1.6870(16) . ?
 Si7 C105 1.890(2) . ?
 Si7 C106 1.882(2) . ?
 Si7 C107 1.893(2) . ?
 Si8 N8 1.6871(16) . ?
 Si8 C108 1.879(2) . ?
 Si8 C109 1.883(2) . ?
 Si8 C110 1.888(2) . ?
 Mg2 O3 1.9532(13) . ?
 Mg2 O4 1.9475(13) . ?
 Mg2 N5 2.0361(15) . ?
 Mg2 N6 2.0315(15) . ?
 Na4 O3 2.3540(14) . ?
 Na4 O4 2.3417(14) . ?
 Na4 N7 2.3424(17) . ?
 Na4 C68 2.8544(19) . ?
 Na4 C69 2.6868(18) . ?
 Na4 C70 2.8716(18) . ?
 Na5 O3 2.4807(14) . ?
 Na5 O4 2.7570(15) . ?
 Na5 N7 2.3631(16) . ?
 Na5 N8 2.3444(16) . ?
 Na6 O3 2.4698(14) . ?
 Na6 O4 2.3270(14) . ?
 Na6 N8 2.3626(16) . ?
 Na6 C85 3.0479(19) . ?
 Na6 C86 2.8943(19) . ?
 Na6 C87 2.879(2) . ?
 Na6 C88 3.0097(19) . ?
 O3 O4 1.5849(16) . ?
 N5 C56 1.336(2) . ?
 N5 C67 1.421(2) . ?
 N6 C58 1.329(2) . ?
 N6 C83 1.432(2) . ?
 C56 C57 1.410(2) . ?
 C56 C59 1.562(2) . ?
 C57 H57 0.9500 . ?
 C57 C58 1.412(2) . ?
 C58 C63 1.563(2) . ?
 C59 C60 1.536(2) . ?
 C59 C61 1.544(3) . ?
 C59 C62 1.542(3) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 C64 1.536(2) . ?
 C63 C65 1.542(3) . ?
 C63 C66 1.540(3) . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 C68 1.418(2) . ?
 C67 C72 1.418(2) . ?
 C68 C69 1.404(2) . ?
 C68 C73 1.524(2) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.387(3) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.389(3) . ?
 C71 H71 0.9500 . ?
 C71 C72 1.391(2) . ?
 C72 C78 1.526(2) . ?
 C73 H73 1.0000 . ?
 C73 C74 1.536(3) . ?
 C73 C76 1.550(3) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.529(3) . ?
 C75 H75A 0.9800 . ?
 C75 H75B 0.9800 . ?
 C75 H75C 0.9800 . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.512(3) . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78 1.0000 . ?
 C78 C79 1.543(2) . ?
 C78 C81 1.543(2) . ?
 C79 H79A 0.9900 . ?
 C79 H79B 0.9900 . ?
 C79 C80 1.521(3) . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.518(3) . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 C84 1.417(3) . ?
 C83 C88 1.417(2) . ?
 C84 C85 1.395(3) . ?
 C84 C89 1.529(2) . ?
 C85 H85 0.9500 . ?
 C85 C86 1.388(3) . ?
 C86 H86 0.9500 . ?
 C86 C87 1.388(3) . ?
 C87 H87 0.9500 . ?
 C87 C88 1.398(3) . ?
 C88 C94 1.530(3) . ?
 C89 H89 1.0000 . ?
 C89 C90 1.536(3) . ?
 C89 C92 1.539(3) . ?
 C90 H90A 0.9900 . ?
 C90 H90B 0.9900 . ?
 C90 C91 1.522(3) . ?
 C91 H91A 0.9800 . ?
 C91 H91B 0.9800 . ?
 C91 H91C 0.9800 . ?
 C92 H92A 0.9900 . ?
 C92 H92B 0.9900 . ?
 C92 C93 1.521(3) . ?
 C93 H93A 0.9800 . ?
 C93 H93B 0.9800 . ?
 C93 H93C 0.9800 . ?
 C94 H94 1.0000 . ?
 C94 C95 1.531(3) . ?
 C94 C97 1.537(3) . ?
 C95 H95A 0.9900 . ?
 C95 H95B 0.9900 . ?
 C95 C96 1.531(3) . ?
 C96 H96A 0.9800 . ?
 C96 H96B 0.9800 . ?
 C96 H96C 0.9800 . ?
 C97 H97A 0.9900 . ?
 C97 H97B 0.9900 . ?
 C97 C98 1.512(3) . ?
 C98 H98A 0.9800 . ?
 C98 H98B 0.9800 . ?
 C98 H98C 0.9800 . ?
 C99 H99A 0.9800 . ?
 C99 H99B 0.9800 . ?
 C99 H99C 0.9800 . ?
 C100 H10D 0.9800 . ?
 C100 H10E 0.9800 . ?
 C100 H10F 0.9800 . ?
 C101 H10G 0.9800 . ?
 C101 H10H 0.9800 . ?
 C101 H10I 0.9800 . ?
 C102 H10J 0.9800 . ?
 C102 H10K 0.9800 . ?
 C102 H10L 0.9800 . ?
 C103 H10M 0.9800 . ?
 C103 H10N 0.9800 . ?
 C103 H10O 0.9800 . ?
 C104 H10P 0.9800 . ?
 C104 H10Q 0.9800 . ?
 C104 H10R 0.9800 . ?
 C105 H10S 0.9800 . ?
 C105 H10T 0.9800 . ?
 C105 H10U 0.9800 . ?
 C106 H10V 0.9800 . ?
 C106 H10W 0.9800 . ?
 C106 H10X 0.9800 . ?
 C107 H 0.9800 . ?
 C107 H10Y 0.9800 . ?
 C107 H1AA 0.9800 . ?
 C108 H10Z 0.9800 . ?
 C108 H1AB 0.9800 . ?
 C108 H1AC 0.9800 . ?
 C109 H10 0.9800 . ?
 C109 H1AD 0.9800 . ?
 C109 H1AE 0.9800 . ?
 C110 H11D 0.9800 . ?
 C110 H11E 0.9800 . ?
 C110 H11F 0.9800 . ?
 Si9 N11 1.6890(15) . ?
 Si9 C154 1.885(2) . ?
 Si9 C155 1.891(2) . ?
 Si9 C156 1.888(2) . ?
 Si10 N11 1.6921(16) . ?
 Si10 C157 1.8865(19) . ?
 Si10 C158 1.888(2) . ?
 Si10 C159 1.889(2) . ?
 Si11 N12 1.6860(15) . ?
 Si11 C160 1.891(2) . ?
 Si11 C161 1.884(2) . ?
 Si11 C162 1.888(2) . ?
 Si12 N12 1.6897(15) . ?
 Si12 C163 1.890(2) . ?
 Si12 C164 1.880(2) . ?
 Si12 C165 1.883(2) . ?
 Mg3 O5 1.9474(13) . ?
 Mg3 O6 1.9478(13) . ?
 Mg3 N9 2.0245(15) . ?
 Mg3 N10 2.0302(15) . ?
 Na7 O5 2.3768(14) . ?
 Na7 O6 2.4068(14) . ?
 Na7 N11 2.3684(16) . ?
 Na7 C122 3.0338(18) . ?
 Na7 C123 3.0884(18) . ?
 Na7 C124 2.9979(19) . ?
 Na7 C125 2.9002(19) . ?
 Na7 C126 2.9131(19) . ?
 Na7 C127 2.9796(19) . ?
 Na8 O5 2.5421(14) . ?
 Na8 O6 2.4625(14) . ?
 Na8 N11 2.3946(15) . ?
 Na8 N12 2.3912(15) . ?
 Na9 O5 2.3455(14) . ?
 Na9 O6 2.4343(14) . ?
 Na9 N12 2.3431(15) . ?
 Na9 C138 3.0152(18) . ?
 Na9 C139 2.8278(19) . ?
 Na9 C140 2.8562(19) . ?
 Na9 C141 3.038(2) . ?
 O5 O6 1.5809(16) . ?
 N9 C111 1.336(2) . ?
 N9 C122 1.429(2) . ?
 N10 C113 1.332(2) . ?
 N10 C138 1.432(2) . ?
 C111 C112 1.409(2) . ?
 C111 C114 1.563(2) . ?
 C112 H112 0.9500 . ?
 C112 C113 1.414(2) . ?
 C113 C118 1.566(2) . ?
 C114 C115 1.534(3) . ?
 C114 C116 1.542(3) . ?
 C114 C117 1.543(3) . ?
 C115 H11G 0.9800 . ?
 C115 H11H 0.9800 . ?
 C115 H11I 0.9800 . ?
 C116 H11J 0.9800 . ?
 C116 H11K 0.9800 . ?
 C116 H11L 0.9800 . ?
 C117 H11M 0.9800 . ?
 C117 H11N 0.9800 . ?
 C117 H11O 0.9800 . ?
 C118 C119 1.538(2) . ?
 C118 C120 1.545(3) . ?
 C118 C121 1.543(3) . ?
 C119 H11P 0.9800 . ?
 C119 H11Q 0.9800 . ?
 C119 H11R 0.9800 . ?
 C120 H12A 0.9800 . ?
 C120 H12B 0.9800 . ?
 C120 H12C 0.9800 . ?
 C121 H12D 0.9800 . ?
 C121 H12E 0.9800 . ?
 C121 H12F 0.9800 . ?
 C122 C123 1.418(3) . ?
 C122 C127 1.419(2) . ?
 C123 C124 1.401(3) . ?
 C123 C128 1.524(2) . ?
 C124 H124 0.9500 . ?
 C124 C125 1.387(3) . ?
 C125 H125 0.9500 . ?
 C125 C126 1.385(3) . ?
 C126 H126 0.9500 . ?
 C126 C127 1.403(3) . ?
 C127 C133 1.522(3) . ?
 C128 H128 1.0000 . ?
 C128 C129 1.545(2) . ?
 C128 C131 1.539(2) . ?
 C129 H12G 0.9900 . ?
 C129 H12H 0.9900 . ?
 C129 C130 1.526(3) . ?
 C130 H13A 0.9800 . ?
 C130 H13B 0.9800 . ?
 C130 H13C 0.9800 . ?
 C131 H13D 0.9900 . ?
 C131 H13E 0.9900 . ?
 C131 C132 1.522(3) . ?
 C132 H13F 0.9800 . ?
 C132 H13G 0.9800 . ?
 C132 H13H 0.9800 . ?
 C133 H133 1.0000 . ?
 C133 C134 1.544(3) . ?
 C133 C136 1.548(2) . ?
 C134 H13I 0.9900 . ?
 C134 H13J 0.9900 . ?
 C134 C135 1.513(3) . ?
 C135 H13K 0.9800 . ?
 C135 H13L 0.9800 . ?
 C135 H13M 0.9800 . ?
 C136 H13N 0.9900 . ?
 C136 H13O 0.9900 . ?
 C136 C137 1.520(3) . ?
 C137 H13P 0.9800 . ?
 C137 H13Q 0.9800 . ?
 C137 H13R 0.9800 . ?
 C138 C139 1.416(2) . ?
 C138 C143 1.424(3) . ?
 C139 C140 1.400(2) . ?
 C139 C144 1.523(3) . ?
 C140 H140 0.9500 . ?
 C140 C141 1.382(3) . ?
 C141 H141 0.9500 . ?
 C141 C142 1.386(3) . ?
 C142 H142 0.9500 . ?
 C142 C143 1.394(3) . ?
 C143 C149 1.525(3) . ?
 C144 H144 1.0000 . ?
 C144 C145 1.541(3) . ?
 C144 C147 1.542(3) . ?
 C145 H14A 0.9900 . ?
 C145 H14B 0.9900 . ?
 C145 C146 1.523(3) . ?
 C146 H14C 0.9800 . ?
 C146 H14D 0.9800 . ?
 C146 H14E 0.9800 . ?
 C147 H14F 0.9900 . ?
 C147 H14G 0.9900 . ?
 C147 C148 1.520(3) . ?
 C148 H14H 0.9800 . ?
 C148 H14I 0.9800 . ?
 C148 H14J 0.9800 . ?
 C149 H149 1.0000 . ?
 C149 C150 1.539(3) . ?
 C149 C152 1.539(3) . ?
 C150 H15A 0.9900 . ?
 C150 H15B 0.9900 . ?
 C150 C151 1.532(3) . ?
 C151 H15C 0.9800 . ?
 C151 H15D 0.9800 . ?
 C151 H15E 0.9800 . ?
 C152 H15F 0.9900 . ?
 C152 H15G 0.9900 . ?
 C152 C153 1.515(4) . ?
 C153 H15H 0.9800 . ?
 C153 H15I 0.9800 . ?
 C153 H15J 0.9800 . ?
 C154 H15K 0.9800 . ?
 C154 H15L 0.9800 . ?
 C154 H15M 0.9800 . ?
 C155 H15N 0.9800 . ?
 C155 H15O 0.9800 . ?
 C155 H15P 0.9800 . ?
 C156 H15Q 0.9800 . ?
 C156 H15R 0.9800 . ?
 C156 H15S 0.9800 . ?
 C157 H15T 0.9800 . ?
 C157 H15U 0.9800 . ?
 C157 H15V 0.9800 . ?
 C158 H15W 0.9800 . ?
 C158 H15X 0.9800 . ?
 C158 H15Y 0.9800 . ?
 C159 H15Z 0.9800 . ?
 C159 H1AF 0.9800 . ?
 C159 H1AG 0.9800 . ?
 C160 H16A 0.9800 . ?
 C160 H16B 0.9800 . ?
 C160 H16C 0.9800 . ?
 C161 H16D 0.9800 . ?
 C161 H16E 0.9800 . ?
 C161 H16F 0.9800 . ?
 C162 H16G 0.9800 . ?
 C162 H16H 0.9800 . ?
 C162 H16I 0.9800 . ?
 C163 H16J 0.9800 . ?
 C163 H16L 0.9800 . ?
 C163 H16K 0.9800 . ?
 C164 H16M 0.9800 . ?
 C164 H16N 0.9800 . ?
 C164 H16O 0.9800 . ?
 C165 H16P 0.9800 . ?
 C165 H16Q 0.9800 . ?
 C165 H16R 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N3 Si1 C44 109.83(9) . . ?
 N3 Si1 C45 113.20(9) . . ?
 N3 Si1 C46 114.91(10) . . ?
 C45 Si1 C44 105.65(10) . . ?
 C46 Si1 C44 106.22(10) . . ?
 C46 Si1 C45 106.40(11) . . ?
 N3 Si2 C47 114.02(8) . . ?
 N3 Si2 C48 114.20(8) . . ?
 N3 Si2 C49 110.30(9) . . ?
 C47 Si2 C48 105.91(10) . . ?
 C49 Si2 C47 106.69(9) . . ?
 C49 Si2 C48 105.07(10) . . ?
 N4 Si3 C50 110.18(9) . . ?
 N4 Si3 C51 114.51(10) . . ?
 N4 Si3 C52 114.25(9) . . ?
 C51 Si3 C50 105.39(12) . . ?
 C51 Si3 C52 105.51(13) . . ?
 C52 Si3 C50 106.30(10) . . ?
 N4 Si4 C53 108.71(8) . . ?
 N4 Si4 C54 115.18(9) . . ?
 N4 Si4 C55 113.89(9) . . ?
 C54 Si4 C53 108.01(10) . . ?
 C55 Si4 C53 104.52(11) . . ?
 C55 Si4 C54 105.87(10) . . ?
 O1 Mg1 N1 130.75(6) . . ?
 O1 Mg1 N2 124.36(6) . . ?
 O2 Mg1 O1 48.10(5) . . ?
 O2 Mg1 N1 126.43(6) . . ?
 O2 Mg1 N2 130.60(6) . . ?
 N2 Mg1 N1 95.23(6) . . ?
 O1 Na1 O2 38.51(4) . . ?
 O1 Na1 N3 111.17(5) . . ?
 O1 Na1 C12 86.50(5) . . ?
 O1 Na1 C13 103.64(5) . . ?
 O1 Na1 C14 132.35(6) . . ?
 O1 Na1 C15 138.08(6) . . ?
 O2 Na1 C12 83.13(5) . . ?
 O2 Na1 C13 84.31(5) . . ?
 O2 Na1 C14 110.06(5) . . ?
 O2 Na1 C15 133.99(5) . . ?
 N3 Na1 O2 101.77(5) . . ?
 N3 Na1 C12 157.45(6) . . ?
 N3 Na1 C13 130.58(6) . . ?
 N3 Na1 C14 110.19(6) . . ?
 N3 Na1 C15 110.39(6) . . ?
 C13 Na1 C12 27.22(5) . . ?
 C13 Na1 C15 49.79(5) . . ?
 C14 Na1 C12 48.36(5) . . ?
 C14 Na1 C13 28.96(5) . . ?
 C14 Na1 C15 27.91(6) . . ?
 C15 Na1 C12 55.14(5) . . ?
 O2 Na2 O1 36.61(4) . . ?
 N3 Na2 O1 102.91(5) . . ?
 N3 Na2 O2 102.07(5) . . ?
 N3 Na2 N4 154.59(6) . . ?
 N4 Na2 O1 99.41(5) . . ?
 N4 Na2 O2 103.07(5) . . ?
 O1 Na3 C28 83.53(5) . . ?
 O1 Na3 C31 133.84(5) . . ?
 O1 Na3 C32 110.50(5) . . ?
 O1 Na3 C33 85.03(5) . . ?
 O2 Na3 O1 38.67(4) . . ?
 O2 Na3 C28 87.33(5) . . ?
 O2 Na3 C31 138.87(5) . . ?
 O2 Na3 C32 133.23(5) . . ?
 O2 Na3 C33 104.87(5) . . ?
 N4 Na3 O1 103.94(5) . . ?
 N4 Na3 O2 106.95(5) . . ?
 N4 Na3 C28 164.64(6) . . ?
 N4 Na3 C31 112.65(6) . . ?
 N4 Na3 C32 116.33(6) . . ?
 N4 Na3 C33 138.43(6) . . ?
 C31 Na3 C28 54.89(5) . . ?
 C32 Na3 C28 48.35(5) . . ?
 C32 Na3 C31 27.10(5) . . ?
 C32 Na3 C33 28.62(5) . . ?
 C33 Na3 C28 27.46(5) . . ?
 C33 Na3 C31 48.89(5) . . ?
 Mg1 O1 Na1 97.40(5) . . ?
 Mg1 O1 Na2 133.66(6) . . ?
 Mg1 O1 Na3 93.70(5) . . ?
 Na1 O1 Na2 70.14(4) . . ?
 Na1 O1 Na3 133.17(6) . . ?
 Na3 O1 Na2 69.44(4) . . ?
 O2 O1 Mg1 65.92(6) . . ?
 O2 O1 Na1 75.78(7) . . ?
 O2 O1 Na2 67.74(6) . . ?
 O2 O1 Na3 67.77(6) . . ?
 Mg1 O2 Na1 92.74(5) . . ?
 Mg1 O2 Na2 141.62(6) . . ?
 Mg1 O2 Na3 96.41(5) . . ?
 Na2 O2 Na1 69.84(4) . . ?
 Na3 O2 Na1 129.84(6) . . ?
 Na3 O2 Na2 72.81(4) . . ?
 O1 O2 Mg1 65.98(6) . . ?
 O1 O2 Na1 65.71(6) . . ?
 O1 O2 Na2 75.65(7) . . ?
 O1 O2 Na3 73.56(6) . . ?
 C1 N1 Mg1 123.69(11) . . ?
 C1 N1 C12 129.55(14) . . ?
 C12 N1 Mg1 106.30(10) . . ?
 C3 N2 Mg1 123.67(11) . . ?
 C3 N2 C28 128.62(14) . . ?
 C28 N2 Mg1 107.32(10) . . ?
 Si1 N3 Si2 121.13(9) . . ?
 Si1 N3 Na1 100.08(7) . . ?
 Si1 N3 Na2 124.61(8) . . ?
 Si2 N3 Na1 126.15(8) . . ?
 Si2 N3 Na2 103.78(7) . . ?
 Na2 N3 Na1 73.76(5) . . ?
 Si3 N4 Si4 126.60(9) . . ?
 Si3 N4 Na2 105.28(7) . . ?
 Si3 N4 Na3 121.16(8) . . ?
 Si4 N4 Na2 115.41(8) . . ?
 Si4 N4 Na3 102.33(8) . . ?
 Na3 N4 Na2 74.92(5) . . ?
 N1 C1 C2 121.72(15) . . ?
 N1 C1 C4 125.18(15) . . ?
 C2 C1 C4 113.01(15) . . ?
 C1 C2 H2 113.1 . . ?
 C1 C2 C3 133.78(16) . . ?
 C3 C2 H2 113.1 . . ?
 N2 C3 C2 121.81(15) . . ?
 N2 C3 C8 125.58(15) . . ?
 C2 C3 C8 112.57(14) . . ?
 C5 C4 C1 116.19(15) . . ?
 C5 C4 C6 107.10(15) . . ?
 C5 C4 C7 106.81(14) . . ?
 C6 C4 C1 106.96(14) . . ?
 C6 C4 C7 108.66(15) . . ?
 C7 C4 C1 110.86(14) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 116.08(14) . . ?
 C9 C8 C10 107.26(14) . . ?
 C9 C8 C11 106.59(14) . . ?
 C10 C8 C3 110.09(14) . . ?
 C10 C8 C11 109.00(14) . . ?
 C11 C8 C3 107.61(14) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N1 C12 Na1 110.47(10) . . ?
 C13 C12 Na1 66.15(9) . . ?
 C13 C12 N1 119.12(15) . . ?
 C13 C12 C17 120.67(16) . . ?
 C17 C12 Na1 84.55(10) . . ?
 C17 C12 N1 119.22(15) . . ?
 C12 C13 Na1 86.63(10) . . ?
 C12 C13 C18 122.17(15) . . ?
 C14 C13 Na1 72.91(10) . . ?
 C14 C13 C12 118.16(16) . . ?
 C14 C13 C18 119.66(16) . . ?
 C18 C13 Na1 109.81(11) . . ?
 Na1 C14 H14 109.5 . . ?
 C13 C14 Na1 78.13(10) . . ?
 C13 C14 H14 119.3 . . ?
 C15 C14 Na1 83.02(11) . . ?
 C15 C14 C13 121.46(17) . . ?
 C15 C14 H14 119.3 . . ?
 Na1 C15 H15 114.4 . . ?
 C14 C15 Na1 69.06(10) . . ?
 C14 C15 H15 120.1 . . ?
 C14 C15 C16 119.77(17) . . ?
 C16 C15 Na1 86.72(11) . . ?
 C16 C15 H15 120.1 . . ?
 C15 C16 H16 119.4 . . ?
 C17 C16 C15 121.28(17) . . ?
 C17 C16 H16 119.4 . . ?
 C12 C17 C23 120.41(15) . . ?
 C16 C17 C12 118.61(16) . . ?
 C16 C17 C23 120.97(16) . . ?
 C13 C18 H18 107.2 . . ?
 C13 C18 C19 111.87(15) . . ?
 C13 C18 C21 112.29(14) . . ?
 C19 C18 H18 107.2 . . ?
 C21 C18 H18 107.2 . . ?
 C21 C18 C19 110.90(14) . . ?
 C18 C19 H19A 108.8 . . ?
 C18 C19 H19B 108.8 . . ?
 H19A C19 H19B 107.7 . . ?
 C20 C19 C18 113.59(16) . . ?
 C20 C19 H19A 108.8 . . ?
 C20 C19 H19B 108.8 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 108.5 . . ?
 C18 C21 H21B 108.5 . . ?
 H21A C21 H21B 107.5 . . ?
 C22 C21 C18 114.99(16) . . ?
 C22 C21 H21A 108.5 . . ?
 C22 C21 H21B 108.5 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C17 C23 H23 107.2 . . ?
 C17 C23 C24 111.04(14) . . ?
 C17 C23 C26 114.26(15) . . ?
 C24 C23 H23 107.2 . . ?
 C26 C23 H23 107.2 . . ?
 C26 C23 C24 109.64(14) . . ?
 C23 C24 H24A 109.1 . . ?
 C23 C24 H24B 109.1 . . ?
 H24A C24 H24B 107.8 . . ?
 C25 C24 C23 112.58(16) . . ?
 C25 C24 H24A 109.1 . . ?
 C25 C24 H24B 109.1 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 108.5 . . ?
 C23 C26 H26B 108.5 . . ?
 H26A C26 H26B 107.5 . . ?
 C27 C26 C23 115.00(16) . . ?
 C27 C26 H26A 108.5 . . ?
 C27 C26 H26B 108.5 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 N2 C28 Na3 110.02(9) . . ?
 C29 C28 Na3 83.85(10) . . ?
 C29 C28 N2 119.37(15) . . ?
 C33 C28 Na3 67.85(9) . . ?
 C33 C28 N2 119.46(14) . . ?
 C33 C28 C29 120.32(15) . . ?
 C28 C29 C34 120.76(15) . . ?
 C30 C29 C28 118.51(16) . . ?
 C30 C29 C34 120.73(15) . . ?
 C29 C30 H30 119.2 . . ?
 C31 C30 C29 121.62(16) . . ?
 C31 C30 H30 119.2 . . ?
 Na3 C31 H31 117.0 . . ?
 C30 C31 Na3 84.09(11) . . ?
 C30 C31 H31 120.1 . . ?
 C32 C31 Na3 69.38(10) . . ?
 C32 C31 C30 119.72(16) . . ?
 C32 C31 H31 120.1 . . ?
 Na3 C32 H32 111.3 . . ?
 C31 C32 Na3 83.52(11) . . ?
 C31 C32 H32 119.3 . . ?
 C31 C32 C33 121.38(16) . . ?
 C33 C32 Na3 75.99(10) . . ?
 C33 C32 H32 119.3 . . ?
 C28 C33 Na3 84.69(10) . . ?
 C28 C33 C39 122.34(15) . . ?
 C32 C33 Na3 75.39(10) . . ?
 C32 C33 C28 118.40(15) . . ?
 C32 C33 C39 119.24(15) . . ?
 C39 C33 Na3 108.35(10) . . ?
 C29 C34 H34 106.8 . . ?
 C29 C34 C35 112.07(15) . . ?
 C29 C34 C37 113.71(15) . . ?
 C35 C34 H34 106.8 . . ?
 C35 C34 C37 110.09(15) . . ?
 C37 C34 H34 106.8 . . ?
 C34 C35 H35A 109.2 . . ?
 C34 C35 H35B 109.2 . . ?
 H35A C35 H35B 107.9 . . ?
 C36 C35 C34 112.22(18) . . ?
 C36 C35 H35A 109.2 . . ?
 C36 C35 H35B 109.2 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 108.4 . . ?
 C34 C37 H37B 108.4 . . ?
 H37A C37 H37B 107.5 . . ?
 C38 C37 C34 115.30(16) . . ?
 C38 C37 H37A 108.4 . . ?
 C38 C37 H37B 108.4 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 106.7 . . ?
 C33 C39 C40 111.66(14) . . ?
 C33 C39 C42 112.98(14) . . ?
 C40 C39 H39 106.7 . . ?
 C40 C39 C42 111.73(14) . . ?
 C42 C39 H39 106.7 . . ?
 C39 C40 H40A 108.8 . . ?
 C39 C40 H40B 108.8 . . ?
 H40A C40 H40B 107.7 . . ?
 C41 C40 C39 113.75(16) . . ?
 C41 C40 H40A 108.8 . . ?
 C41 C40 H40B 108.8 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 108.4 . . ?
 C39 C42 H42B 108.4 . . ?
 H42A C42 H42B 107.4 . . ?
 C43 C42 C39 115.63(15) . . ?
 C43 C42 H42A 108.4 . . ?
 C43 C42 H42B 108.4 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 Si1 C44 H44A 109.5 . . ?
 Si1 C44 H44B 109.5 . . ?
 Si1 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si2 C47 H47A 109.5 . . ?
 Si2 C47 H47B 109.5 . . ?
 Si2 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 Si3 C50 H50A 109.5 . . ?
 Si3 C50 H50B 109.5 . . ?
 Si3 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 Si3 C51 H51A 109.5 . . ?
 Si3 C51 H51B 109.5 . . ?
 Si3 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 Si3 C52 H52A 109.5 . . ?
 Si3 C52 H52B 109.5 . . ?
 Si3 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 Si4 C53 H53A 109.5 . . ?
 Si4 C53 H53B 109.5 . . ?
 Si4 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 Si4 C54 H54A 109.5 . . ?
 Si4 C54 H54B 109.5 . . ?
 Si4 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 Si4 C55 H55A 109.5 . . ?
 Si4 C55 H55B 109.5 . . ?
 Si4 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 N7 Si5 C99 110.58(9) . . ?
 N7 Si5 C100 114.06(11) . . ?
 N7 Si5 C101 114.22(10) . . ?
 C99 Si5 C101 106.16(11) . . ?
 C100 Si5 C99 104.48(12) . . ?
 C100 Si5 C101 106.59(12) . . ?
 N7 Si6 C102 113.73(10) . . ?
 N7 Si6 C103 115.09(10) . . ?
 N7 Si6 C104 110.28(9) . . ?
 C103 Si6 C102 105.36(11) . . ?
 C104 Si6 C102 105.57(12) . . ?
 C104 Si6 C103 106.10(12) . . ?
 N8 Si7 C105 109.47(8) . . ?
 N8 Si7 C106 116.17(10) . . ?
 N8 Si7 C107 112.45(9) . . ?
 C105 Si7 C107 109.25(10) . . ?
 C106 Si7 C105 104.30(10) . . ?
 C106 Si7 C107 104.71(11) . . ?
 N8 Si8 C108 109.16(9) . . ?
 N8 Si8 C109 112.04(9) . . ?
 N8 Si8 C110 115.60(10) . . ?
 C108 Si8 C109 108.82(11) . . ?
 C108 Si8 C110 106.58(11) . . ?
 C109 Si8 C110 104.31(10) . . ?
 O3 Mg2 N5 127.86(6) . . ?
 O3 Mg2 N6 131.14(6) . . ?
 O4 Mg2 O3 47.95(5) . . ?
 O4 Mg2 N5 129.50(6) . . ?
 O4 Mg2 N6 125.42(6) . . ?
 N6 Mg2 N5 94.10(6) . . ?
 O3 Na4 C68 104.43(5) . . ?
 O3 Na4 C69 130.67(6) . . ?
 O3 Na4 C70 126.23(6) . . ?
 O4 Na4 O3 39.45(4) . . ?
 O4 Na4 N7 108.50(6) . . ?
 O4 Na4 C68 93.37(5) . . ?
 O4 Na4 C69 121.35(6) . . ?
 O4 Na4 C70 140.80(6) . . ?
 N7 Na4 O3 110.03(5) . . ?
 N7 Na4 C68 144.77(6) . . ?
 N7 Na4 C69 118.94(6) . . ?
 N7 Na4 C70 110.32(6) . . ?
 C68 Na4 C70 50.26(5) . . ?
 C69 Na4 C68 29.15(5) . . ?
 C69 Na4 C70 28.65(5) . . ?
 O3 Na5 O4 34.72(4) . . ?
 N7 Na5 O3 105.16(5) . . ?
 N7 Na5 O4 95.58(5) . . ?
 N8 Na5 O3 100.26(5) . . ?
 N8 Na5 O4 99.93(5) . . ?
 N8 Na5 N7 152.81(6) . . ?
 O3 Na6 C85 127.56(5) . . ?
 O3 Na6 C86 137.10(6) . . ?
 O3 Na6 C87 114.13(5) . . ?
 O3 Na6 C88 89.05(5) . . ?
 O4 Na6 O3 38.44(4) . . ?
 O4 Na6 N8 113.19(5) . . ?
 O4 Na6 C85 106.83(5) . . ?
 O4 Na6 C86 131.39(6) . . ?
 O4 Na6 C87 128.14(6) . . ?
 O4 Na6 C88 101.75(5) . . ?
 N8 Na6 O3 100.07(5) . . ?
 N8 Na6 C85 132.31(6) . . ?
 N8 Na6 C86 114.15(6) . . ?
 N8 Na6 C87 115.19(6) . . ?
 N8 Na6 C88 134.14(6) . . ?
 C86 Na6 C85 26.86(5) . . ?
 C86 Na6 C88 48.62(5) . . ?
 C87 Na6 C85 47.61(5) . . ?
 C87 Na6 C86 27.82(6) . . ?
 C87 Na6 C88 27.34(5) . . ?
 C88 Na6 C85 55.17(5) . . ?
 Mg2 O3 Na4 95.99(5) . . ?
 Mg2 O3 Na5 148.05(7) . . ?
 Mg2 O3 Na6 94.73(5) . . ?
 Na4 O3 Na5 70.90(4) . . ?
 Na4 O3 Na6 124.69(6) . . ?
 Na6 O3 Na5 71.79(4) . . ?
 O4 O3 Mg2 65.84(6) . . ?
 O4 O3 Na4 69.86(7) . . ?
 O4 O3 Na5 82.22(7) . . ?
 O4 O3 Na6 65.90(6) . . ?
 Mg2 O4 Na4 96.55(5) . . ?
 Mg2 O4 Na5 129.27(6) . . ?
 Mg2 O4 Na6 99.54(6) . . ?
 Na4 O4 Na5 66.20(4) . . ?
 Na6 O4 Na4 132.48(6) . . ?
 Na6 O4 Na5 69.03(4) . . ?
 O3 O4 Mg2 66.22(6) . . ?
 O3 O4 Na4 70.69(7) . . ?
 O3 O4 Na5 63.06(6) . . ?
 O3 O4 Na6 75.66(7) . . ?
 C56 N5 Mg2 124.92(11) . . ?
 C56 N5 C67 129.64(14) . . ?
 C67 N5 Mg2 105.13(10) . . ?
 C58 N6 Mg2 124.33(11) . . ?
 C58 N6 C83 129.42(14) . . ?
 C83 N6 Mg2 106.05(10) . . ?
 Si5 N7 Si6 124.10(9) . . ?
 Si5 N7 Na4 111.52(8) . . ?
 Si5 N7 Na5 110.53(8) . . ?
 Si6 N7 Na4 110.02(8) . . ?
 Si6 N7 Na5 116.14(8) . . ?
 Na4 N7 Na5 73.21(5) . . ?
 Si7 N8 Si8 124.12(9) . . ?
 Si7 N8 Na5 107.68(7) . . ?
 Si7 N8 Na6 116.30(8) . . ?
 Si8 N8 Na5 112.39(8) . . ?
 Si8 N8 Na6 110.01(8) . . ?
 Na5 N8 Na6 76.14(5) . . ?
 N5 C56 C57 120.98(15) . . ?
 N5 C56 C59 125.58(15) . . ?
 C57 C56 C59 113.41(15) . . ?
 C56 C57 H57 113.3 . . ?
 C56 C57 C58 133.46(16) . . ?
 C58 C57 H57 113.3 . . ?
 N6 C58 C57 122.12(15) . . ?
 N6 C58 C63 125.21(15) . . ?
 C57 C58 C63 112.56(15) . . ?
 C60 C59 C56 116.44(15) . . ?
 C60 C59 C61 107.18(15) . . ?
 C60 C59 C62 106.04(15) . . ?
 C61 C59 C56 107.47(14) . . ?
 C62 C59 C56 109.97(15) . . ?
 C62 C59 C61 109.60(16) . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C59 C61 H61A 109.5 . . ?
 C59 C61 H61B 109.5 . . ?
 C59 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C59 C62 H62A 109.5 . . ?
 C59 C62 H62B 109.5 . . ?
 C59 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C64 C63 C58 116.11(15) . . ?
 C64 C63 C65 106.62(15) . . ?
 C64 C63 C66 107.26(15) . . ?
 C65 C63 C58 110.03(14) . . ?
 C66 C63 C58 106.70(14) . . ?
 C66 C63 C65 110.03(15) . . ?
 C63 C64 H64A 109.5 . . ?
 C63 C64 H64B 109.5 . . ?
 C63 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C63 C65 H65A 109.5 . . ?
 C63 C65 H65B 109.5 . . ?
 C63 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C63 C66 H66A 109.5 . . ?
 C63 C66 H66B 109.5 . . ?
 C63 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C68 C67 N5 119.38(15) . . ?
 C68 C67 C72 120.65(15) . . ?
 C72 C67 N5 119.03(15) . . ?
 C67 C68 Na4 87.60(10) . . ?
 C67 C68 C73 121.63(15) . . ?
 C69 C68 Na4 68.79(10) . . ?
 C69 C68 C67 118.11(16) . . ?
 C69 C68 C73 120.25(15) . . ?
 C73 C68 Na4 114.04(11) . . ?
 Na4 C69 H69 105.3 . . ?
 C68 C69 Na4 82.06(10) . . ?
 C68 C69 H69 119.4 . . ?
 C70 C69 Na4 83.09(11) . . ?
 C70 C69 C68 121.25(16) . . ?
 C70 C69 H69 119.4 . . ?
 Na4 C70 H70 110.7 . . ?
 C69 C70 Na4 68.26(10) . . ?
 C69 C70 H70 120.0 . . ?
 C69 C70 C71 119.93(16) . . ?
 C71 C70 Na4 90.91(10) . . ?
 C71 C70 H70 120.0 . . ?
 C70 C71 H71 119.3 . . ?
 C70 C71 C72 121.32(16) . . ?
 C72 C71 H71 119.3 . . ?
 C67 C72 C78 120.36(15) . . ?
 C71 C72 C67 118.59(16) . . ?
 C71 C72 C78 121.00(15) . . ?
 C68 C73 H73 106.6 . . ?
 C68 C73 C74 112.37(15) . . ?
 C68 C73 C76 111.94(16) . . ?
 C74 C73 H73 106.6 . . ?
 C74 C73 C76 112.17(15) . . ?
 C76 C73 H73 106.6 . . ?
 C73 C74 H74A 108.8 . . ?
 C73 C74 H74B 108.8 . . ?
 H74A C74 H74B 107.7 . . ?
 C75 C74 C73 113.70(17) . . ?
 C75 C74 H74A 108.8 . . ?
 C75 C74 H74B 108.8 . . ?
 C74 C75 H75A 109.5 . . ?
 C74 C75 H75B 109.5 . . ?
 C74 C75 H75C 109.5 . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 C73 C76 H76A 108.1 . . ?
 C73 C76 H76B 108.1 . . ?
 H76A C76 H76B 107.3 . . ?
 C77 C76 C73 116.77(18) . . ?
 C77 C76 H76A 108.1 . . ?
 C77 C76 H76B 108.1 . . ?
 C76 C77 H77A 109.5 . . ?
 C76 C77 H77B 109.5 . . ?
 C76 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 C72 C78 H78 106.4 . . ?
 C72 C78 C79 111.49(14) . . ?
 C72 C78 C81 113.67(14) . . ?
 C79 C78 H78 106.4 . . ?
 C81 C78 H78 106.4 . . ?
 C81 C78 C79 111.98(15) . . ?
 C78 C79 H79A 108.9 . . ?
 C78 C79 H79B 108.9 . . ?
 H79A C79 H79B 107.7 . . ?
 C80 C79 C78 113.22(16) . . ?
 C80 C79 H79A 108.9 . . ?
 C80 C79 H79B 108.9 . . ?
 C79 C80 H80A 109.5 . . ?
 C79 C80 H80B 109.5 . . ?
 C79 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 C78 C81 H81A 108.4 . . ?
 C78 C81 H81B 108.4 . . ?
 H81A C81 H81B 107.5 . . ?
 C82 C81 C78 115.51(16) . . ?
 C82 C81 H81A 108.4 . . ?
 C82 C81 H81B 108.4 . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 C84 C83 N6 118.79(15) . . ?
 C88 C83 N6 119.42(15) . . ?
 C88 C83 C84 120.94(16) . . ?
 C83 C84 C89 121.24(16) . . ?
 C85 C84 C83 118.18(16) . . ?
 C85 C84 C89 120.54(16) . . ?
 Na6 C85 H85 117.7 . . ?
 C84 C85 Na6 83.26(10) . . ?
 C84 C85 H85 119.2 . . ?
 C86 C85 Na6 70.39(10) . . ?
 C86 C85 C84 121.65(17) . . ?
 C86 C85 H85 119.2 . . ?
 Na6 C86 H86 111.9 . . ?
 C85 C86 Na6 82.75(11) . . ?
 C85 C86 H86 120.3 . . ?
 C87 C86 Na6 75.47(10) . . ?
 C87 C86 C85 119.43(17) . . ?
 C87 C86 H86 120.3 . . ?
 Na6 C87 H87 112.8 . . ?
 C86 C87 Na6 76.71(11) . . ?
 C86 C87 H87 119.1 . . ?
 C86 C87 C88 121.73(17) . . ?
 C88 C87 Na6 81.55(10) . . ?
 C88 C87 H87 119.1 . . ?
 C83 C88 Na6 81.83(10) . . ?
 C83 C88 C94 122.20(16) . . ?
 C87 C88 Na6 71.11(10) . . ?
 C87 C88 C83 118.00(16) . . ?
 C87 C88 C94 119.80(16) . . ?
 C94 C88 Na6 117.07(11) . . ?
 C84 C89 H89 106.4 . . ?
 C84 C89 C90 113.60(15) . . ?
 C84 C89 C92 113.48(16) . . ?
 C90 C89 H89 106.4 . . ?
 C90 C89 C92 110.00(16) . . ?
 C92 C89 H89 106.4 . . ?
 C89 C90 H90A 108.4 . . ?
 C89 C90 H90B 108.4 . . ?
 H90A C90 H90B 107.5 . . ?
 C91 C90 C89 115.47(17) . . ?
 C91 C90 H90A 108.4 . . ?
 C91 C90 H90B 108.4 . . ?
 C90 C91 H91A 109.5 . . ?
 C90 C91 H91B 109.5 . . ?
 C90 C91 H91C 109.5 . . ?
 H91A C91 H91B 109.5 . . ?
 H91A C91 H91C 109.5 . . ?
 H91B C91 H91C 109.5 . . ?
 C89 C92 H92A 108.4 . . ?
 C89 C92 H92B 108.4 . . ?
 H92A C92 H92B 107.5 . . ?
 C93 C92 C89 115.46(18) . . ?
 C93 C92 H92A 108.4 . . ?
 C93 C92 H92B 108.4 . . ?
 C92 C93 H93A 109.5 . . ?
 C92 C93 H93B 109.5 . . ?
 C92 C93 H93C 109.5 . . ?
 H93A C93 H93B 109.5 . . ?
 H93A C93 H93C 109.5 . . ?
 H93B C93 H93C 109.5 . . ?
 C88 C94 H94 105.9 . . ?
 C88 C94 C95 110.84(15) . . ?
 C88 C94 C97 114.15(16) . . ?
 C95 C94 H94 105.9 . . ?
 C95 C94 C97 113.39(16) . . ?
 C97 C94 H94 105.9 . . ?
 C94 C95 H95A 108.6 . . ?
 C94 C95 H95B 108.6 . . ?
 C94 C95 C96 114.84(17) . . ?
 H95A C95 H95B 107.5 . . ?
 C96 C95 H95A 108.6 . . ?
 C96 C95 H95B 108.6 . . ?
 C95 C96 H96A 109.5 . . ?
 C95 C96 H96B 109.5 . . ?
 C95 C96 H96C 109.5 . . ?
 H96A C96 H96B 109.5 . . ?
 H96A C96 H96C 109.5 . . ?
 H96B C96 H96C 109.5 . . ?
 C94 C97 H97A 108.1 . . ?
 C94 C97 H97B 108.1 . . ?
 H97A C97 H97B 107.3 . . ?
 C98 C97 C94 116.66(18) . . ?
 C98 C97 H97A 108.1 . . ?
 C98 C97 H97B 108.1 . . ?
 C97 C98 H98A 109.5 . . ?
 C97 C98 H98B 109.5 . . ?
 C97 C98 H98C 109.5 . . ?
 H98A C98 H98B 109.5 . . ?
 H98A C98 H98C 109.5 . . ?
 H98B C98 H98C 109.5 . . ?
 Si5 C99 H99A 109.5 . . ?
 Si5 C99 H99B 109.5 . . ?
 Si5 C99 H99C 109.5 . . ?
 H99A C99 H99B 109.5 . . ?
 H99A C99 H99C 109.5 . . ?
 H99B C99 H99C 109.5 . . ?
 Si5 C100 H10D 109.5 . . ?
 Si5 C100 H10E 109.5 . . ?
 Si5 C100 H10F 109.5 . . ?
 H10D C100 H10E 109.5 . . ?
 H10D C100 H10F 109.5 . . ?
 H10E C100 H10F 109.5 . . ?
 Si5 C101 H10G 109.5 . . ?
 Si5 C101 H10H 109.5 . . ?
 Si5 C101 H10I 109.5 . . ?
 H10G C101 H10H 109.5 . . ?
 H10G C101 H10I 109.5 . . ?
 H10H C101 H10I 109.5 . . ?
 Si6 C102 H10J 109.5 . . ?
 Si6 C102 H10K 109.5 . . ?
 Si6 C102 H10L 109.5 . . ?
 H10J C102 H10K 109.5 . . ?
 H10J C102 H10L 109.5 . . ?
 H10K C102 H10L 109.5 . . ?
 Si6 C103 H10M 109.5 . . ?
 Si6 C103 H10N 109.5 . . ?
 Si6 C103 H10O 109.5 . . ?
 H10M C103 H10N 109.5 . . ?
 H10M C103 H10O 109.5 . . ?
 H10N C103 H10O 109.5 . . ?
 Si6 C104 H10P 109.5 . . ?
 Si6 C104 H10Q 109.5 . . ?
 Si6 C104 H10R 109.5 . . ?
 H10P C104 H10Q 109.5 . . ?
 H10P C104 H10R 109.5 . . ?
 H10Q C104 H10R 109.5 . . ?
 Si7 C105 H10S 109.5 . . ?
 Si7 C105 H10T 109.5 . . ?
 Si7 C105 H10U 109.5 . . ?
 H10S C105 H10T 109.5 . . ?
 H10S C105 H10U 109.5 . . ?
 H10T C105 H10U 109.5 . . ?
 Si7 C106 H10V 109.5 . . ?
 Si7 C106 H10W 109.5 . . ?
 Si7 C106 H10X 109.5 . . ?
 H10V C106 H10W 109.5 . . ?
 H10V C106 H10X 109.5 . . ?
 H10W C106 H10X 109.5 . . ?
 Si7 C107 H 109.5 . . ?
 Si7 C107 H10Y 109.5 . . ?
 Si7 C107 H1AA 109.5 . . ?
 H C107 H10Y 109.5 . . ?
 H C107 H1AA 109.5 . . ?
 H10Y C107 H1AA 109.5 . . ?
 Si8 C108 H10Z 109.5 . . ?
 Si8 C108 H1AB 109.5 . . ?
 Si8 C108 H1AC 109.5 . . ?
 H10Z C108 H1AB 109.5 . . ?
 H10Z C108 H1AC 109.5 . . ?
 H1AB C108 H1AC 109.5 . . ?
 Si8 C109 H10 109.5 . . ?
 Si8 C109 H1AD 109.5 . . ?
 Si8 C109 H1AE 109.5 . . ?
 H10 C109 H1AD 109.5 . . ?
 H10 C109 H1AE 109.5 . . ?
 H1AD C109 H1AE 109.5 . . ?
 Si8 C110 H11D 109.5 . . ?
 Si8 C110 H11E 109.5 . . ?
 Si8 C110 H11F 109.5 . . ?
 H11D C110 H11E 109.5 . . ?
 H11D C110 H11F 109.5 . . ?
 H11E C110 H11F 109.5 . . ?
 N11 Si9 C154 114.59(9) . . ?
 N11 Si9 C155 114.78(9) . . ?
 N11 Si9 C156 109.65(9) . . ?
 C154 Si9 C155 105.47(10) . . ?
 C154 Si9 C156 106.12(10) . . ?
 C156 Si9 C155 105.50(11) . . ?
 N11 Si10 C157 113.39(8) . . ?
 N11 Si10 C158 115.92(9) . . ?
 N11 Si10 C159 109.82(8) . . ?
 C157 Si10 C158 105.90(9) . . ?
 C157 Si10 C159 105.51(10) . . ?
 C158 Si10 C159 105.51(10) . . ?
 N12 Si11 C160 109.71(8) . . ?
 N12 Si11 C161 116.23(9) . . ?
 N12 Si11 C162 113.99(8) . . ?
 C161 Si11 C160 106.07(11) . . ?
 C161 Si11 C162 105.18(10) . . ?
 C162 Si11 C160 104.77(10) . . ?
 N12 Si12 C163 109.97(8) . . ?
 N12 Si12 C164 114.82(9) . . ?
 N12 Si12 C165 114.64(8) . . ?
 C164 Si12 C163 105.70(11) . . ?
 C164 Si12 C165 105.34(10) . . ?
 C165 Si12 C163 105.59(10) . . ?
 O5 Mg3 O6 47.89(5) . . ?
 O5 Mg3 N9 122.17(6) . . ?
 O5 Mg3 N10 131.56(6) . . ?
 O6 Mg3 N9 133.37(6) . . ?
 O6 Mg3 N10 124.37(6) . . ?
 N9 Mg3 N10 95.83(6) . . ?
 O5 Na7 O6 38.59(4) . . ?
 O5 Na7 C122 83.14(5) . . ?
 O5 Na7 C123 103.75(5) . . ?
 O5 Na7 C124 129.55(5) . . ?
 O5 Na7 C125 134.08(6) . . ?
 O5 Na7 C126 109.37(6) . . ?
 O5 Na7 C127 85.23(5) . . ?
 O6 Na7 C122 88.50(5) . . ?
 O6 Na7 C123 94.04(5) . . ?
 O6 Na7 C124 117.74(5) . . ?
 O6 Na7 C125 141.59(5) . . ?
 O6 Na7 C126 133.59(6) . . ?
 O6 Na7 C127 106.18(5) . . ?
 N11 Na7 O5 109.36(5) . . ?
 N11 Na7 O6 103.73(5) . . ?
 N11 Na7 C122 166.88(5) . . ?
 N11 Na7 C123 144.48(6) . . ?
 N11 Na7 C124 120.84(6) . . ?
 N11 Na7 C125 110.79(6) . . ?
 N11 Na7 C126 121.39(6) . . ?
 N11 Na7 C127 146.06(6) . . ?
 C122 Na7 C123 26.77(5) . . ?
 C124 Na7 C122 47.34(5) . . ?
 C124 Na7 C123 26.55(5) . . ?
 C125 Na7 C122 56.14(5) . . ?
 C125 Na7 C123 47.72(5) . . ?
 C125 Na7 C124 27.14(5) . . ?
 C125 Na7 C126 27.56(6) . . ?
 C125 Na7 C127 48.87(5) . . ?
 C126 Na7 C122 47.94(5) . . ?
 C126 Na7 C123 55.60(5) . . ?
 C126 Na7 C124 47.88(5) . . ?
 C126 Na7 C127 27.52(5) . . ?
 C127 Na7 C122 27.27(5) . . ?
 C127 Na7 C123 47.93(5) . . ?
 C127 Na7 C124 56.12(5) . . ?
 O6 Na8 O5 36.79(4) . . ?
 N11 Na8 O5 103.27(5) . . ?
 N11 Na8 O6 101.30(5) . . ?
 N12 Na8 O5 98.28(5) . . ?
 N12 Na8 O6 102.60(5) . . ?
 N12 Na8 N11 155.76(6) . . ?
 O5 Na9 O6 38.57(4) . . ?
 O5 Na9 C138 89.68(5) . . ?
 O5 Na9 C139 105.51(5) . . ?
 O5 Na9 C140 134.01(5) . . ?
 O5 Na9 C141 142.81(6) . . ?
 O6 Na9 C138 84.28(5) . . ?
 O6 Na9 C139 83.75(5) . . ?
 O6 Na9 C140 108.25(5) . . ?
 O6 Na9 C141 132.50(6) . . ?
 N12 Na9 O5 105.51(5) . . ?
 N12 Na9 O6 104.91(5) . . ?
 N12 Na9 C138 164.25(6) . . ?
 N12 Na9 C139 138.86(6) . . ?
 N12 Na9 C140 115.83(6) . . ?
 N12 Na9 C141 110.81(6) . . ?
 C138 Na9 C141 54.96(5) . . ?
 C139 Na9 C138 27.82(5) . . ?
 C139 Na9 C140 28.51(5) . . ?
 C139 Na9 C141 48.76(5) . . ?
 C140 Na9 C138 48.49(5) . . ?
 C140 Na9 C141 26.90(6) . . ?
 Mg3 O5 Na7 94.93(5) . . ?
 Mg3 O5 Na8 134.94(6) . . ?
 Mg3 O5 Na9 94.82(5) . . ?
 Na7 O5 Na8 70.58(4) . . ?
 Na9 O5 Na7 136.31(6) . . ?
 Na9 O5 Na8 72.53(4) . . ?
 O6 O5 Mg3 66.07(6) . . ?
 O6 O5 Na7 71.73(7) . . ?
 O6 O5 Na8 68.87(6) . . ?
 O6 O5 Na9 73.75(7) . . ?
 Mg3 O6 Na7 93.98(5) . . ?
 Mg3 O6 Na8 140.39(6) . . ?
 Mg3 O6 Na9 92.06(5) . . ?
 Na7 O6 Na8 71.48(4) . . ?
 Na7 O6 Na9 129.76(6) . . ?
 Na9 O6 Na8 72.50(4) . . ?
 O5 O6 Mg3 66.04(7) . . ?
 O5 O6 Na7 69.68(6) . . ?
 O5 O6 Na8 74.34(7) . . ?
 O5 O6 Na9 67.67(6) . . ?
 C111 N9 Mg3 123.32(11) . . ?
 C111 N9 C122 129.20(14) . . ?
 C122 N9 Mg3 107.12(10) . . ?
 C113 N10 Mg3 123.26(12) . . ?
 C113 N10 C138 128.75(15) . . ?
 C138 N10 Mg3 107.58(10) . . ?
 Si9 N11 Si10 124.53(9) . . ?
 Si9 N11 Na7 121.02(8) . . ?
 Si9 N11 Na8 104.85(7) . . ?
 Si10 N11 Na7 101.06(7) . . ?
 Si10 N11 Na8 121.75(8) . . ?
 Na7 N11 Na8 73.35(5) . . ?
 Si11 N12 Si12 127.95(9) . . ?
 Si11 N12 Na8 122.06(8) . . ?
 Si11 N12 Na9 99.88(7) . . ?
 Si12 N12 Na8 100.61(7) . . ?
 Si12 N12 Na9 120.05(8) . . ?
 Na9 N12 Na8 75.40(5) . . ?
 N9 C111 C112 121.50(15) . . ?
 N9 C111 C114 125.30(15) . . ?
 C112 C111 C114 113.16(15) . . ?
 C111 C112 H112 112.8 . . ?
 C111 C112 C113 134.48(16) . . ?
 C113 C112 H112 112.8 . . ?
 N10 C113 C112 121.48(16) . . ?
 N10 C113 C118 125.72(15) . . ?
 C112 C113 C118 112.74(15) . . ?
 C115 C114 C111 115.91(15) . . ?
 C115 C114 C116 106.97(15) . . ?
 C115 C114 C117 106.65(16) . . ?
 C116 C114 C111 110.10(14) . . ?
 C116 C114 C117 109.34(16) . . ?
 C117 C114 C111 107.71(15) . . ?
 C114 C115 H11G 109.5 . . ?
 C114 C115 H11H 109.5 . . ?
 C114 C115 H11I 109.5 . . ?
 H11G C115 H11H 109.5 . . ?
 H11G C115 H11I 109.5 . . ?
 H11H C115 H11I 109.5 . . ?
 C114 C116 H11J 109.5 . . ?
 C114 C116 H11K 109.5 . . ?
 C114 C116 H11L 109.5 . . ?
 H11J C116 H11K 109.5 . . ?
 H11J C116 H11L 109.5 . . ?
 H11K C116 H11L 109.5 . . ?
 C114 C117 H11M 109.5 . . ?
 C114 C117 H11N 109.5 . . ?
 C114 C117 H11O 109.5 . . ?
 H11M C117 H11N 109.5 . . ?
 H11M C117 H11O 109.5 . . ?
 H11N C117 H11O 109.5 . . ?
 C119 C118 C113 115.83(15) . . ?
 C119 C118 C120 106.96(16) . . ?
 C119 C118 C121 107.12(16) . . ?
 C120 C118 C113 107.74(15) . . ?
 C121 C118 C113 110.58(15) . . ?
 C121 C118 C120 108.34(16) . . ?
 C118 C119 H11P 109.5 . . ?
 C118 C119 H11Q 109.5 . . ?
 C118 C119 H11R 109.5 . . ?
 H11P C119 H11Q 109.5 . . ?
 H11P C119 H11R 109.5 . . ?
 H11Q C119 H11R 109.5 . . ?
 C118 C120 H12A 109.5 . . ?
 C118 C120 H12B 109.5 . . ?
 C118 C120 H12C 109.5 . . ?
 H12A C120 H12B 109.5 . . ?
 H12A C120 H12C 109.5 . . ?
 H12B C120 H12C 109.5 . . ?
 C118 C121 H12D 109.5 . . ?
 C118 C121 H12E 109.5 . . ?
 C118 C121 H12F 109.5 . . ?
 H12D C121 H12E 109.5 . . ?
 H12D C121 H12F 109.5 . . ?
 H12E C121 H12F 109.5 . . ?
 N9 C122 Na7 110.07(10) . . ?
 C123 C122 Na7 78.76(10) . . ?
 C123 C122 N9 118.26(14) . . ?
 C123 C122 C127 120.78(16) . . ?
 C127 C122 Na7 74.24(10) . . ?
 C127 C122 N9 120.29(16) . . ?
 C122 C123 Na7 74.47(10) . . ?
 C122 C123 C128 120.32(15) . . ?
 C124 C123 Na7 73.12(10) . . ?
 C124 C123 C122 118.43(16) . . ?
 C124 C123 C128 121.21(16) . . ?
 C128 C123 Na7 125.20(10) . . ?
 Na7 C124 H124 118.5 . . ?
 C123 C124 Na7 80.33(10) . . ?
 C123 C124 H124 119.4 . . ?
 C125 C124 Na7 72.50(11) . . ?
 C125 C124 C123 121.18(18) . . ?
 C125 C124 H124 119.4 . . ?
 Na7 C125 H125 113.4 . . ?
 C124 C125 Na7 80.36(11) . . ?
 C124 C125 H125 120.0 . . ?
 C126 C125 Na7 76.73(11) . . ?
 C126 C125 C124 119.92(17) . . ?
 C126 C125 H125 120.0 . . ?
 Na7 C126 H126 116.8 . . ?
 C125 C126 Na7 75.70(11) . . ?
 C125 C126 H126 119.2 . . ?
 C125 C126 C127 121.57(17) . . ?
 C127 C126 Na7 78.88(10) . . ?
 C127 C126 H126 119.2 . . ?
 C122 C127 Na7 78.49(10) . . ?
 C122 C127 C133 121.41(16) . . ?
 C126 C127 Na7 73.60(10) . . ?
 C126 C127 C122 117.99(17) . . ?
 C126 C127 C133 120.50(16) . . ?
 C133 C127 Na7 121.00(11) . . ?
 C123 C128 H128 106.8 . . ?
 C123 C128 C129 113.20(14) . . ?
 C123 C128 C131 113.44(14) . . ?
 C129 C128 H128 106.8 . . ?
 C131 C128 H128 106.8 . . ?
 C131 C128 C129 109.36(14) . . ?
 C128 C129 H12G 109.3 . . ?
 C128 C129 H12H 109.3 . . ?
 H12G C129 H12H 108.0 . . ?
 C130 C129 C128 111.43(15) . . ?
 C130 C129 H12G 109.3 . . ?
 C130 C129 H12H 109.3 . . ?
 C129 C130 H13A 109.5 . . ?
 C129 C130 H13B 109.5 . . ?
 C129 C130 H13C 109.5 . . ?
 H13A C130 H13B 109.5 . . ?
 H13A C130 H13C 109.5 . . ?
 H13B C130 H13C 109.5 . . ?
 C128 C131 H13D 108.7 . . ?
 C128 C131 H13E 108.7 . . ?
 H13D C131 H13E 107.6 . . ?
 C132 C131 C128 114.21(16) . . ?
 C132 C131 H13D 108.7 . . ?
 C132 C131 H13E 108.7 . . ?
 C131 C132 H13F 109.5 . . ?
 C131 C132 H13G 109.5 . . ?
 C131 C132 H13H 109.5 . . ?
 H13F C132 H13G 109.5 . . ?
 H13F C132 H13H 109.5 . . ?
 H13G C132 H13H 109.5 . . ?
 C127 C133 H133 106.6 . . ?
 C127 C133 C134 113.63(16) . . ?
 C127 C133 C136 111.39(16) . . ?
 C134 C133 H133 106.6 . . ?
 C134 C133 C136 111.58(15) . . ?
 C136 C133 H133 106.6 . . ?
 C133 C134 H13I 108.0 . . ?
 C133 C134 H13J 108.0 . . ?
 H13I C134 H13J 107.2 . . ?
 C135 C134 C133 117.37(18) . . ?
 C135 C134 H13I 108.0 . . ?
 C135 C134 H13J 108.0 . . ?
 C134 C135 H13K 109.5 . . ?
 C134 C135 H13L 109.5 . . ?
 C134 C135 H13M 109.5 . . ?
 H13K C135 H13L 109.5 . . ?
 H13K C135 H13M 109.5 . . ?
 H13L C135 H13M 109.5 . . ?
 C133 C136 H13N 109.1 . . ?
 C133 C136 H13O 109.1 . . ?
 H13N C136 H13O 107.8 . . ?
 C137 C136 C133 112.51(18) . . ?
 C137 C136 H13N 109.1 . . ?
 C137 C136 H13O 109.1 . . ?
 C136 C137 H13P 109.5 . . ?
 C136 C137 H13Q 109.5 . . ?
 C136 C137 H13R 109.5 . . ?
 H13P C137 H13Q 109.5 . . ?
 H13P C137 H13R 109.5 . . ?
 H13Q C137 H13R 109.5 . . ?
 N10 C138 Na9 109.16(10) . . ?
 C139 C138 Na9 68.71(9) . . ?
 C139 C138 N10 119.05(16) . . ?
 C139 C138 C143 120.50(16) . . ?
 C143 C138 Na9 83.44(10) . . ?
 C143 C138 N10 119.52(15) . . ?
 C138 C139 Na9 83.47(10) . . ?
 C138 C139 C144 122.61(15) . . ?
 C140 C139 Na9 76.87(10) . . ?
 C140 C139 C138 118.11(17) . . ?
 C140 C139 C144 119.28(16) . . ?
 C144 C139 Na9 109.11(11) . . ?
 Na9 C140 H140 112.4 . . ?
 C139 C140 Na9 74.62(10) . . ?
 C139 C140 H140 119.2 . . ?
 C141 C140 Na9 83.90(12) . . ?
 C141 C140 C139 121.62(17) . . ?
 C141 C140 H140 119.2 . . ?
 Na9 C141 H141 119.0 . . ?
 C140 C141 Na9 69.20(11) . . ?
 C140 C141 H141 120.1 . . ?
 C140 C141 C142 119.89(17) . . ?
 C142 C141 Na9 82.53(12) . . ?
 C142 C141 H141 120.1 . . ?
 C141 C142 H142 119.3 . . ?
 C141 C142 C143 121.34(19) . . ?
 C143 C142 H142 119.3 . . ?
 C138 C143 C149 121.28(16) . . ?
 C142 C143 C138 118.46(17) . . ?
 C142 C143 C149 120.26(17) . . ?
 C139 C144 H144 106.7 . . ?
 C139 C144 C145 111.96(15) . . ?
 C139 C144 C147 112.04(16) . . ?
 C145 C144 H144 106.7 . . ?
 C145 C144 C147 112.39(16) . . ?
 C147 C144 H144 106.7 . . ?
 C144 C145 H14A 108.8 . . ?
 C144 C145 H14B 108.8 . . ?
 H14A C145 H14B 107.7 . . ?
 C146 C145 C144 113.77(17) . . ?
 C146 C145 H14A 108.8 . . ?
 C146 C145 H14B 108.8 . . ?
 C145 C146 H14C 109.5 . . ?
 C145 C146 H14D 109.5 . . ?
 C145 C146 H14E 109.5 . . ?
 H14C C146 H14D 109.5 . . ?
 H14C C146 H14E 109.5 . . ?
 H14D C146 H14E 109.5 . . ?
 C144 C147 H14F 108.6 . . ?
 C144 C147 H14G 108.6 . . ?
 H14F C147 H14G 107.6 . . ?
 C148 C147 C144 114.53(17) . . ?
 C148 C147 H14F 108.6 . . ?
 C148 C147 H14G 108.6 . . ?
 C147 C148 H14H 109.5 . . ?
 C147 C148 H14I 109.5 . . ?
 C147 C148 H14J 109.5 . . ?
 H14H C148 H14I 109.5 . . ?
 H14H C148 H14J 109.5 . . ?
 H14I C148 H14J 109.5 . . ?
 C143 C149 H149 106.9 . . ?
 C143 C149 C150 111.50(16) . . ?
 C143 C149 C152 114.33(17) . . ?
 C150 C149 H149 106.9 . . ?
 C152 C149 H149 106.9 . . ?
 C152 C149 C150 109.82(18) . . ?
 C149 C150 H15A 109.0 . . ?
 C149 C150 H15B 109.0 . . ?
 H15A C150 H15B 107.8 . . ?
 C151 C150 C149 112.82(19) . . ?
 C151 C150 H15A 109.0 . . ?
 C151 C150 H15B 109.0 . . ?
 C150 C151 H15C 109.5 . . ?
 C150 C151 H15D 109.5 . . ?
 C150 C151 H15E 109.5 . . ?
 H15C C151 H15D 109.5 . . ?
 H15C C151 H15E 109.5 . . ?
 H15D C151 H15E 109.5 . . ?
 C149 C152 H15F 108.3 . . ?
 C149 C152 H15G 108.3 . . ?
 H15F C152 H15G 107.4 . . ?
 C153 C152 C149 115.9(2) . . ?
 C153 C152 H15F 108.3 . . ?
 C153 C152 H15G 108.3 . . ?
 C152 C153 H15H 109.5 . . ?
 C152 C153 H15I 109.5 . . ?
 C152 C153 H15J 109.5 . . ?
 H15H C153 H15I 109.5 . . ?
 H15H C153 H15J 109.5 . . ?
 H15I C153 H15J 109.5 . . ?
 Si9 C154 H15K 109.5 . . ?
 Si9 C154 H15L 109.5 . . ?
 Si9 C154 H15M 109.5 . . ?
 H15K C154 H15L 109.5 . . ?
 H15K C154 H15M 109.5 . . ?
 H15L C154 H15M 109.5 . . ?
 Si9 C155 H15N 109.5 . . ?
 Si9 C155 H15O 109.5 . . ?
 Si9 C155 H15P 109.5 . . ?
 H15N C155 H15O 109.5 . . ?
 H15N C155 H15P 109.5 . . ?
 H15O C155 H15P 109.5 . . ?
 Si9 C156 H15Q 109.5 . . ?
 Si9 C156 H15R 109.5 . . ?
 Si9 C156 H15S 109.5 . . ?
 H15Q C156 H15R 109.5 . . ?
 H15Q C156 H15S 109.5 . . ?
 H15R C156 H15S 109.5 . . ?
 Si10 C157 H15T 109.5 . . ?
 Si10 C157 H15U 109.5 . . ?
 Si10 C157 H15V 109.5 . . ?
 H15T C157 H15U 109.5 . . ?
 H15T C157 H15V 109.5 . . ?
 H15U C157 H15V 109.5 . . ?
 Si10 C158 H15W 109.5 . . ?
 Si10 C158 H15X 109.5 . . ?
 Si10 C158 H15Y 109.5 . . ?
 H15W C158 H15X 109.5 . . ?
 H15W C158 H15Y 109.5 . . ?
 H15X C158 H15Y 109.5 . . ?
 Si10 C159 H15Z 109.5 . . ?
 Si10 C159 H1AF 109.5 . . ?
 Si10 C159 H1AG 109.5 . . ?
 H15Z C159 H1AF 109.5 . . ?
 H15Z C159 H1AG 109.5 . . ?
 H1AF C159 H1AG 109.5 . . ?
 Si11 C160 H16A 109.5 . . ?
 Si11 C160 H16B 109.5 . . ?
 Si11 C160 H16C 109.5 . . ?
 H16A C160 H16B 109.5 . . ?
 H16A C160 H16C 109.5 . . ?
 H16B C160 H16C 109.5 . . ?
 Si11 C161 H16D 109.5 . . ?
 Si11 C161 H16E 109.5 . . ?
 Si11 C161 H16F 109.5 . . ?
 H16D C161 H16E 109.5 . . ?
 H16D C161 H16F 109.5 . . ?
 H16E C161 H16F 109.5 . . ?
 Si11 C162 H16G 109.5 . . ?
 Si11 C162 H16H 109.5 . . ?
 Si11 C162 H16I 109.5 . . ?
 H16G C162 H16H 109.5 . . ?
 H16G C162 H16I 109.5 . . ?
 H16H C162 H16I 109.5 . . ?
 Si12 C163 H16J 109.5 . . ?
 Si12 C163 H16L 109.5 . . ?
 Si12 C163 H16K 109.5 . . ?
 H16J C163 H16L 109.5 . . ?
 H16J C163 H16K 109.5 . . ?
 H16L C163 H16K 109.5 . . ?
 Si12 C164 H16M 109.5 . . ?
 Si12 C164 H16N 109.5 . . ?
 Si12 C164 H16O 109.5 . . ?
 H16M C164 H16N 109.5 . . ?
 H16M C164 H16O 109.5 . . ?
 H16N C164 H16O 109.5 . . ?
 Si12 C165 H16P 109.5 . . ?
 Si12 C165 H16Q 109.5 . . ?
 Si12 C165 H16R 109.5 . . ?
 H16P C165 H16Q 109.5 . . ?
 H16P C165 H16R 109.5 . . ?
 H16Q C165 H16R 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 O1 O2 Na1 -104.99(5) . . . . ?
 Mg1 O1 O2 Na2 -179.03(5) . . . . ?
 Mg1 O1 O2 Na3 105.01(5) . . . . ?
 Mg1 N1 C1 C2 -3.4(2) . . . . ?
 Mg1 N1 C1 C4 172.91(12) . . . . ?
 Mg1 N1 C12 Na1 -0.34(11) . . . . ?
 Mg1 N1 C12 C13 -73.71(16) . . . . ?
 Mg1 N1 C12 C17 94.97(15) . . . . ?
 Mg1 N2 C3 C2 -2.1(2) . . . . ?
 Mg1 N2 C3 C8 175.67(12) . . . . ?
 Mg1 N2 C28 Na3 -0.63(11) . . . . ?
 Mg1 N2 C28 C29 93.63(15) . . . . ?
 Mg1 N2 C28 C33 -75.85(16) . . . . ?
 Na1 O1 O2 Mg1 104.99(5) . . . . ?
 Na1 O1 O2 Na2 -74.04(4) . . . . ?
 Na1 O1 O2 Na3 -150.00(5) . . . . ?
 Na1 C12 C13 C14 68.57(14) . . . . ?
 Na1 C12 C13 C18 -111.35(16) . . . . ?
 Na1 C12 C17 C16 -57.27(15) . . . . ?
 Na1 C12 C17 C23 121.76(14) . . . . ?
 Na1 C13 C14 C15 74.09(17) . . . . ?
 Na1 C13 C18 C19 42.03(16) . . . . ?
 Na1 C13 C18 C21 167.48(11) . . . . ?
 Na1 C14 C15 C16 73.18(17) . . . . ?
 Na1 C15 C16 C17 63.85(17) . . . . ?
 Na2 O1 O2 Mg1 179.03(5) . . . . ?
 Na2 O1 O2 Na1 74.04(4) . . . . ?
 Na2 O1 O2 Na3 -75.96(4) . . . . ?
 Na3 O1 O2 Mg1 -105.01(5) . . . . ?
 Na3 O1 O2 Na1 150.00(5) . . . . ?
 Na3 O1 O2 Na2 75.96(4) . . . . ?
 Na3 C28 C29 C30 -60.22(15) . . . . ?
 Na3 C28 C29 C34 120.52(14) . . . . ?
 Na3 C28 C33 C32 70.24(14) . . . . ?
 Na3 C28 C33 C39 -108.39(15) . . . . ?
 Na3 C31 C32 C33 -69.23(15) . . . . ?
 Na3 C32 C33 C28 -75.55(14) . . . . ?
 Na3 C32 C33 C39 103.12(14) . . . . ?
 Na3 C33 C39 C40 44.06(15) . . . . ?
 Na3 C33 C39 C42 171.00(11) . . . . ?
 N1 C1 C2 C3 0.7(3) . . . . ?
 N1 C1 C4 C5 5.6(2) . . . . ?
 N1 C1 C4 C6 -113.87(18) . . . . ?
 N1 C1 C4 C7 127.82(17) . . . . ?
 N1 C12 C13 Na1 101.03(14) . . . . ?
 N1 C12 C13 C14 169.60(15) . . . . ?
 N1 C12 C13 C18 -10.3(2) . . . . ?
 N1 C12 C17 C16 -167.71(15) . . . . ?
 N1 C12 C17 C23 11.3(2) . . . . ?
 N2 C3 C8 C9 0.6(2) . . . . ?
 N2 C3 C8 C10 122.70(18) . . . . ?
 N2 C3 C8 C11 -118.63(18) . . . . ?
 N2 C28 C29 C30 -169.77(15) . . . . ?
 N2 C28 C29 C34 11.0(2) . . . . ?
 N2 C28 C33 Na3 101.22(13) . . . . ?
 N2 C28 C33 C32 171.46(15) . . . . ?
 N2 C28 C33 C39 -7.2(2) . . . . ?
 C1 N1 C12 Na1 -172.66(14) . . . . ?
 C1 N1 C12 C13 113.97(19) . . . . ?
 C1 N1 C12 C17 -77.4(2) . . . . ?
 C1 C2 C3 N2 2.4(3) . . . . ?
 C1 C2 C3 C8 -175.63(17) . . . . ?
 C2 C1 C4 C5 -177.74(15) . . . . ?
 C2 C1 C4 C6 62.75(18) . . . . ?
 C2 C1 C4 C7 -55.56(19) . . . . ?
 C2 C3 C8 C9 178.59(15) . . . . ?
 C2 C3 C8 C10 -59.36(18) . . . . ?
 C2 C3 C8 C11 59.32(18) . . . . ?
 C3 N2 C28 Na3 -173.58(13) . . . . ?
 C3 N2 C28 C29 -79.3(2) . . . . ?
 C3 N2 C28 C33 111.20(19) . . . . ?
 C4 C1 C2 C3 -176.03(17) . . . . ?
 C12 N1 C1 C2 167.70(16) . . . . ?
 C12 N1 C1 C4 -16.0(3) . . . . ?
 C12 C13 C14 Na1 -76.45(14) . . . . ?
 C12 C13 C14 C15 -2.4(3) . . . . ?
 C12 C13 C18 C19 140.83(16) . . . . ?
 C12 C13 C18 C21 -93.73(19) . . . . ?
 C12 C17 C23 C24 -81.4(2) . . . . ?
 C12 C17 C23 C26 153.98(16) . . . . ?
 C13 C12 C17 C16 0.8(2) . . . . ?
 C13 C12 C17 C23 179.83(15) . . . . ?
 C13 C14 C15 Na1 -71.47(16) . . . . ?
 C13 C14 C15 C16 1.7(3) . . . . ?
 C13 C18 C19 C20 -162.98(16) . . . . ?
 C13 C18 C21 C22 -55.5(2) . . . . ?
 C14 C13 C18 C19 -39.1(2) . . . . ?
 C14 C13 C18 C21 86.4(2) . . . . ?
 C14 C15 C16 C17 0.3(3) . . . . ?
 C15 C16 C17 C12 -1.5(3) . . . . ?
 C15 C16 C17 C23 179.47(16) . . . . ?
 C16 C17 C23 C24 97.63(19) . . . . ?
 C16 C17 C23 C26 -27.0(2) . . . . ?
 C17 C12 C13 Na1 -67.48(15) . . . . ?
 C17 C12 C13 C14 1.1(2) . . . . ?
 C17 C12 C13 C18 -178.83(15) . . . . ?
 C17 C23 C24 C25 154.92(15) . . . . ?
 C17 C23 C26 C27 -62.9(2) . . . . ?
 C18 C13 C14 Na1 103.47(15) . . . . ?
 C18 C13 C14 C15 177.56(17) . . . . ?
 C19 C18 C21 C22 70.5(2) . . . . ?
 C21 C18 C19 C20 70.8(2) . . . . ?
 C24 C23 C26 C27 171.72(17) . . . . ?
 C26 C23 C24 C25 -77.9(2) . . . . ?
 C28 N2 C3 C2 169.80(16) . . . . ?
 C28 N2 C3 C8 -12.4(3) . . . . ?
 C28 C29 C30 C31 -1.2(3) . . . . ?
 C28 C29 C34 C35 -83.9(2) . . . . ?
 C28 C29 C34 C37 150.41(16) . . . . ?
 C28 C33 C39 C40 139.49(16) . . . . ?
 C28 C33 C39 C42 -93.57(19) . . . . ?
 C29 C28 C33 Na3 -68.16(14) . . . . ?
 C29 C28 C33 C32 2.1(2) . . . . ?
 C29 C28 C33 C39 -176.55(15) . . . . ?
 C29 C30 C31 Na3 63.18(16) . . . . ?
 C29 C30 C31 C32 1.0(3) . . . . ?
 C29 C34 C35 C36 156.79(18) . . . . ?
 C29 C34 C37 C38 -60.0(2) . . . . ?
 C30 C29 C34 C35 96.82(19) . . . . ?
 C30 C29 C34 C37 -28.8(2) . . . . ?
 C30 C31 C32 Na3 70.03(16) . . . . ?
 C30 C31 C32 C33 0.8(3) . . . . ?
 C31 C32 C33 Na3 73.24(16) . . . . ?
 C31 C32 C33 C28 -2.3(3) . . . . ?
 C31 C32 C33 C39 176.36(16) . . . . ?
 C32 C33 C39 C40 -39.1(2) . . . . ?
 C32 C33 C39 C42 87.82(19) . . . . ?
 C33 C28 C29 C30 -0.4(2) . . . . ?
 C33 C28 C29 C34 -179.64(15) . . . . ?
 C33 C39 C40 C41 -162.02(17) . . . . ?
 C33 C39 C42 C43 -56.1(2) . . . . ?
 C34 C29 C30 C31 178.07(16) . . . . ?
 C35 C34 C37 C38 173.31(17) . . . . ?
 C37 C34 C35 C36 -75.6(2) . . . . ?
 C40 C39 C42 C43 70.8(2) . . . . ?
 C42 C39 C40 C41 70.4(2) . . . . ?
 C44 Si1 N3 Si2 -167.71(11) . . . . ?
 C44 Si1 N3 Na1 -23.87(11) . . . . ?
 C44 Si1 N3 Na2 53.28(13) . . . . ?
 C45 Si1 N3 Si2 -49.90(14) . . . . ?
 C45 Si1 N3 Na1 93.94(10) . . . . ?
 C45 Si1 N3 Na2 171.09(10) . . . . ?
 C46 Si1 N3 Si2 72.63(13) . . . . ?
 C46 Si1 N3 Na1 -143.52(9) . . . . ?
 C46 Si1 N3 Na2 -66.38(13) . . . . ?
 C47 Si2 N3 Si1 77.31(12) . . . . ?
 C47 Si2 N3 Na1 -56.69(12) . . . . ?
 C47 Si2 N3 Na2 -136.46(8) . . . . ?
 C48 Si2 N3 Si1 -44.64(14) . . . . ?
 C48 Si2 N3 Na1 -178.64(10) . . . . ?
 C48 Si2 N3 Na2 101.59(10) . . . . ?
 C49 Si2 N3 Si1 -162.69(10) . . . . ?
 C49 Si2 N3 Na1 63.32(12) . . . . ?
 C49 Si2 N3 Na2 -16.45(10) . . . . ?
 C50 Si3 N4 Si4 -158.60(11) . . . . ?
 C50 Si3 N4 Na2 -19.41(11) . . . . ?
 C50 Si3 N4 Na3 61.96(12) . . . . ?
 C51 Si3 N4 Si4 -40.03(16) . . . . ?
 C51 Si3 N4 Na2 99.16(12) . . . . ?
 C51 Si3 N4 Na3 -179.47(12) . . . . ?
 C52 Si3 N4 Si4 81.83(14) . . . . ?
 C52 Si3 N4 Na2 -138.98(9) . . . . ?
 C52 Si3 N4 Na3 -57.61(12) . . . . ?
 C53 Si4 N4 Si3 -170.71(11) . . . . ?
 C53 Si4 N4 Na2 53.55(10) . . . . ?
 C53 Si4 N4 Na3 -25.43(9) . . . . ?
 C54 Si4 N4 Si3 67.96(14) . . . . ?
 C54 Si4 N4 Na2 -67.78(11) . . . . ?
 C54 Si4 N4 Na3 -146.76(8) . . . . ?
 C55 Si4 N4 Si3 -54.63(15) . . . . ?
 C55 Si4 N4 Na2 169.63(11) . . . . ?
 C55 Si4 N4 Na3 90.64(11) . . . . ?
 Mg2 O3 O4 Na4 -106.65(5) . . . . ?
 Mg2 O3 O4 Na5 -179.09(5) . . . . ?
 Mg2 O3 O4 Na6 107.44(5) . . . . ?
 Mg2 N5 C56 C57 3.6(2) . . . . ?
 Mg2 N5 C56 C59 -178.61(12) . . . . ?
 Mg2 N5 C67 C68 -82.59(15) . . . . ?
 Mg2 N5 C67 C72 86.40(15) . . . . ?
 Mg2 N6 C58 C57 1.7(2) . . . . ?
 Mg2 N6 C58 C63 177.54(12) . . . . ?
 Mg2 N6 C83 C84 87.45(15) . . . . ?
 Mg2 N6 C83 C88 -82.09(16) . . . . ?
 Na4 O3 O4 Mg2 106.65(5) . . . . ?
 Na4 O3 O4 Na5 -72.44(4) . . . . ?
 Na4 O3 O4 Na6 -145.91(5) . . . . ?
 Na4 C68 C69 C70 76.90(15) . . . . ?
 Na4 C68 C73 C74 21.99(18) . . . . ?
 Na4 C68 C73 C76 149.27(13) . . . . ?
 Na4 C69 C70 C71 77.89(16) . . . . ?
 Na4 C70 C71 C72 62.58(17) . . . . ?
 Na5 O3 O4 Mg2 179.09(5) . . . . ?
 Na5 O3 O4 Na4 72.44(4) . . . . ?
 Na5 O3 O4 Na6 -73.47(4) . . . . ?
 Na6 O3 O4 Mg2 -107.44(5) . . . . ?
 Na6 O3 O4 Na4 145.91(5) . . . . ?
 Na6 O3 O4 Na5 73.47(4) . . . . ?
 Na6 C85 C86 C87 -68.77(16) . . . . ?
 Na6 C86 C87 C88 -71.12(16) . . . . ?
 Na6 C87 C88 C83 -69.39(14) . . . . ?
 Na6 C87 C88 C94 111.00(15) . . . . ?
 Na6 C88 C94 C95 25.78(19) . . . . ?
 Na6 C88 C94 C97 155.29(13) . . . . ?
 N5 C56 C57 C58 -2.2(3) . . . . ?
 N5 C56 C59 C60 7.6(3) . . . . ?
 N5 C56 C59 C61 -112.57(19) . . . . ?
 N5 C56 C59 C62 128.19(18) . . . . ?
 N5 C67 C68 Na4 100.22(14) . . . . ?
 N5 C67 C68 C69 164.57(15) . . . . ?
 N5 C67 C68 C73 -16.7(2) . . . . ?
 N5 C67 C72 C71 -165.66(15) . . . . ?
 N5 C67 C72 C78 16.9(2) . . . . ?
 N6 C58 C63 C64 6.5(3) . . . . ?
 N6 C58 C63 C65 127.73(18) . . . . ?
 N6 C58 C63 C66 -112.93(19) . . . . ?
 N6 C83 C84 C85 -166.54(15) . . . . ?
 N6 C83 C84 C89 15.8(2) . . . . ?
 N6 C83 C88 Na6 104.36(14) . . . . ?
 N6 C83 C88 C87 167.82(15) . . . . ?
 N6 C83 C88 C94 -12.6(2) . . . . ?
 C56 N5 C67 C68 103.6(2) . . . . ?
 C56 N5 C67 C72 -87.4(2) . . . . ?
 C56 C57 C58 N6 -0.8(3) . . . . ?
 C56 C57 C58 C63 -177.09(19) . . . . ?
 C57 C56 C59 C60 -174.52(16) . . . . ?
 C57 C56 C59 C61 65.3(2) . . . . ?
 C57 C56 C59 C62 -53.9(2) . . . . ?
 C57 C58 C63 C64 -177.27(16) . . . . ?
 C57 C58 C63 C65 -56.1(2) . . . . ?
 C57 C58 C63 C66 63.25(19) . . . . ?
 C58 N6 C83 C84 -87.4(2) . . . . ?
 C58 N6 C83 C88 103.0(2) . . . . ?
 C59 C56 C57 C58 179.79(19) . . . . ?
 C67 N5 C56 C57 176.30(16) . . . . ?
 C67 N5 C56 C59 -6.0(3) . . . . ?
 C67 C68 C69 Na4 -75.04(14) . . . . ?
 C67 C68 C69 C70 1.9(2) . . . . ?
 C67 C68 C73 C74 124.76(17) . . . . ?
 C67 C68 C73 C76 -107.96(19) . . . . ?
 C67 C72 C78 C79 141.57(16) . . . . ?
 C67 C72 C78 C81 -90.71(19) . . . . ?
 C68 C67 C72 C71 3.2(2) . . . . ?
 C68 C67 C72 C78 -174.27(15) . . . . ?
 C68 C69 C70 Na4 -76.33(15) . . . . ?
 C68 C69 C70 C71 1.6(3) . . . . ?
 C68 C73 C74 C75 -179.51(16) . . . . ?
 C68 C73 C76 C77 -71.1(2) . . . . ?
 C69 C68 C73 C74 -56.6(2) . . . . ?
 C69 C68 C73 C76 70.7(2) . . . . ?
 C69 C70 C71 C72 -2.7(3) . . . . ?
 C70 C71 C72 C67 0.3(3) . . . . ?
 C70 C71 C72 C78 177.76(16) . . . . ?
 C71 C72 C78 C79 -35.8(2) . . . . ?
 C71 C72 C78 C81 91.90(19) . . . . ?
 C72 C67 C68 Na4 -68.58(15) . . . . ?
 C72 C67 C68 C69 -4.2(2) . . . . ?
 C72 C67 C68 C73 174.47(15) . . . . ?
 C72 C78 C79 C80 -158.54(17) . . . . ?
 C72 C78 C81 C82 -57.7(2) . . . . ?
 C73 C68 C69 Na4 106.24(15) . . . . ?
 C73 C68 C69 C70 -176.86(16) . . . . ?
 C74 C73 C76 C77 56.3(2) . . . . ?
 C76 C73 C74 C75 53.3(2) . . . . ?
 C79 C78 C81 C82 69.7(2) . . . . ?
 C81 C78 C79 C80 72.8(2) . . . . ?
 C83 N6 C58 C57 175.74(17) . . . . ?
 C83 N6 C58 C63 -8.4(3) . . . . ?
 C83 C84 C85 Na6 60.01(15) . . . . ?
 C83 C84 C85 C86 -2.0(3) . . . . ?
 C83 C84 C89 C90 -87.0(2) . . . . ?
 C83 C84 C89 C92 146.40(18) . . . . ?
 C83 C88 C94 C95 123.44(18) . . . . ?
 C83 C88 C94 C97 -107.05(19) . . . . ?
 C84 C83 C88 Na6 -64.95(15) . . . . ?
 C84 C83 C88 C87 -1.5(2) . . . . ?
 C84 C83 C88 C94 178.12(16) . . . . ?
 C84 C85 C86 Na6 68.53(17) . . . . ?
 C84 C85 C86 C87 -0.2(3) . . . . ?
 C84 C89 C90 C91 -67.1(2) . . . . ?
 C84 C89 C92 C93 -60.2(2) . . . . ?
 C85 C84 C89 C90 95.4(2) . . . . ?
 C85 C84 C89 C92 -31.2(2) . . . . ?
 C85 C86 C87 Na6 72.79(16) . . . . ?
 C85 C86 C87 C88 1.7(3) . . . . ?
 C86 C87 C88 Na6 68.58(16) . . . . ?
 C86 C87 C88 C83 -0.8(3) . . . . ?
 C86 C87 C88 C94 179.58(17) . . . . ?
 C87 C88 C94 C95 -57.0(2) . . . . ?
 C87 C88 C94 C97 72.6(2) . . . . ?
 C88 C83 C84 C85 2.8(2) . . . . ?
 C88 C83 C84 C89 -174.82(16) . . . . ?
 C88 C94 C95 C96 179.08(16) . . . . ?
 C88 C94 C97 C98 -65.4(2) . . . . ?
 C89 C84 C85 Na6 -122.32(15) . . . . ?
 C89 C84 C85 C86 175.70(17) . . . . ?
 C90 C89 C92 C93 171.28(17) . . . . ?
 C92 C89 C90 C91 61.4(2) . . . . ?
 C95 C94 C97 C98 62.8(2) . . . . ?
 C97 C94 C95 C96 49.2(2) . . . . ?
 C99 Si5 N7 Si6 -168.09(11) . . . . ?
 C99 Si5 N7 Na4 -32.73(11) . . . . ?
 C99 Si5 N7 Na5 46.67(11) . . . . ?
 C100 Si5 N7 Si6 -50.68(15) . . . . ?
 C100 Si5 N7 Na4 84.67(11) . . . . ?
 C100 Si5 N7 Na5 164.07(10) . . . . ?
 C101 Si5 N7 Si6 72.25(15) . . . . ?
 C101 Si5 N7 Na4 -152.40(11) . . . . ?
 C101 Si5 N7 Na5 -72.99(12) . . . . ?
 C102 Si6 N7 Si5 73.74(14) . . . . ?
 C102 Si6 N7 Na4 -62.17(12) . . . . ?
 C102 Si6 N7 Na5 -142.75(11) . . . . ?
 C103 Si6 N7 Si5 -47.95(15) . . . . ?
 C103 Si6 N7 Na4 176.14(10) . . . . ?
 C103 Si6 N7 Na5 95.56(12) . . . . ?
 C104 Si6 N7 Si5 -167.91(11) . . . . ?
 C104 Si6 N7 Na4 56.18(11) . . . . ?
 C104 Si6 N7 Na5 -24.40(12) . . . . ?
 C105 Si7 N8 Si8 -154.99(11) . . . . ?
 C105 Si7 N8 Na5 -20.66(10) . . . . ?
 C105 Si7 N8 Na6 62.27(10) . . . . ?
 C106 Si7 N8 Si8 -37.24(14) . . . . ?
 C106 Si7 N8 Na5 97.09(10) . . . . ?
 C106 Si7 N8 Na6 -179.97(9) . . . . ?
 C107 Si7 N8 Si8 83.38(13) . . . . ?
 C107 Si7 N8 Na5 -142.29(9) . . . . ?
 C107 Si7 N8 Na6 -59.36(11) . . . . ?
 C108 Si8 N8 Si7 -152.99(12) . . . . ?
 C108 Si8 N8 Na5 74.50(12) . . . . ?
 C108 Si8 N8 Na6 -8.27(12) . . . . ?
 C109 Si8 N8 Si7 86.42(12) . . . . ?
 C109 Si8 N8 Na5 -46.10(11) . . . . ?
 C109 Si8 N8 Na6 -128.87(9) . . . . ?
 C110 Si8 N8 Si7 -32.90(14) . . . . ?
 C110 Si8 N8 Na5 -165.41(9) . . . . ?
 C110 Si8 N8 Na6 111.82(10) . . . . ?
 Mg3 O5 O6 Na7 -104.21(5) . . . . ?
 Mg3 O5 O6 Na8 -179.86(5) . . . . ?
 Mg3 O5 O6 Na9 103.00(5) . . . . ?
 Mg3 N9 C111 C112 1.9(2) . . . . ?
 Mg3 N9 C111 C114 -175.93(13) . . . . ?
 Mg3 N9 C122 Na7 0.62(12) . . . . ?
 Mg3 N9 C122 C123 -87.14(15) . . . . ?
 Mg3 N9 C122 C127 83.64(16) . . . . ?
 Mg3 N10 C113 C112 3.8(2) . . . . ?
 Mg3 N10 C113 C118 -172.93(13) . . . . ?
 Mg3 N10 C138 Na9 -3.04(12) . . . . ?
 Mg3 N10 C138 C139 72.68(17) . . . . ?
 Mg3 N10 C138 C143 -96.34(16) . . . . ?
 Na7 O5 O6 Mg3 104.21(5) . . . . ?
 Na7 O5 O6 Na8 -75.65(4) . . . . ?
 Na7 O5 O6 Na9 -152.79(5) . . . . ?
 Na7 C122 C123 C124 60.45(14) . . . . ?
 Na7 C122 C123 C128 -122.04(14) . . . . ?
 Na7 C122 C127 C126 -64.25(14) . . . . ?
 Na7 C122 C127 C133 119.44(15) . . . . ?
 Na7 C123 C124 C125 62.64(16) . . . . ?
 Na7 C123 C128 C129 -5.6(2) . . . . ?
 Na7 C123 C128 C131 119.81(14) . . . . ?
 Na7 C124 C125 C126 68.51(16) . . . . ?
 Na7 C125 C126 C127 67.04(16) . . . . ?
 Na7 C126 C127 C122 66.93(14) . . . . ?
 Na7 C126 C127 C133 -116.73(15) . . . . ?
 Na7 C127 C133 C134 -11.1(2) . . . . ?
 Na7 C127 C133 C136 -138.11(13) . . . . ?
 Na8 O5 O6 Mg3 179.86(5) . . . . ?
 Na8 O5 O6 Na7 75.65(4) . . . . ?
 Na8 O5 O6 Na9 -77.14(4) . . . . ?
 Na9 O5 O6 Mg3 -103.00(5) . . . . ?
 Na9 O5 O6 Na7 152.79(5) . . . . ?
 Na9 O5 O6 Na8 77.14(4) . . . . ?
 Na9 C138 C139 C140 -71.31(14) . . . . ?
 Na9 C138 C139 C144 108.53(16) . . . . ?
 Na9 C138 C143 C142 61.90(16) . . . . ?
 Na9 C138 C143 C149 -118.18(16) . . . . ?
 Na9 C139 C140 C141 -72.61(17) . . . . ?
 Na9 C139 C144 C145 -49.81(16) . . . . ?
 Na9 C139 C144 C147 -177.14(11) . . . . ?
 Na9 C140 C141 C142 -67.74(18) . . . . ?
 Na9 C141 C142 C143 -62.64(18) . . . . ?
 N9 C111 C112 C113 -2.5(3) . . . . ?
 N9 C111 C114 C115 -1.7(3) . . . . ?
 N9 C111 C114 C116 -123.25(18) . . . . ?
 N9 C111 C114 C117 117.60(19) . . . . ?
 N9 C122 C123 Na7 106.88(14) . . . . ?
 N9 C122 C123 C124 167.34(15) . . . . ?
 N9 C122 C123 C128 -15.2(2) . . . . ?
 N9 C122 C127 Na7 -104.36(14) . . . . ?
 N9 C122 C127 C126 -168.62(15) . . . . ?
 N9 C122 C127 C133 15.1(2) . . . . ?
 N10 C113 C118 C119 -4.1(3) . . . . ?
 N10 C113 C118 C120 115.56(19) . . . . ?
 N10 C113 C118 C121 -126.20(19) . . . . ?
 N10 C138 C139 Na9 -100.75(14) . . . . ?
 N10 C138 C139 C140 -172.06(15) . . . . ?
 N10 C138 C139 C144 7.8(2) . . . . ?
 N10 C138 C143 C142 170.24(16) . . . . ?
 N10 C138 C143 C149 -9.8(3) . . . . ?
 C111 N9 C122 Na7 173.72(14) . . . . ?
 C111 N9 C122 C123 86.0(2) . . . . ?
 C111 N9 C122 C127 -103.3(2) . . . . ?
 C111 C112 C113 N10 -0.7(3) . . . . ?
 C111 C112 C113 C118 176.43(19) . . . . ?
 C112 C111 C114 C115 -179.65(16) . . . . ?
 C112 C111 C114 C116 58.8(2) . . . . ?
 C112 C111 C114 C117 -60.4(2) . . . . ?
 C112 C113 C118 C119 178.86(17) . . . . ?
 C112 C113 C118 C120 -61.5(2) . . . . ?
 C112 C113 C118 C121 56.8(2) . . . . ?
 C113 N10 C138 Na9 169.69(14) . . . . ?
 C113 N10 C138 C139 -114.6(2) . . . . ?
 C113 N10 C138 C143 76.4(2) . . . . ?
 C114 C111 C112 C113 175.51(19) . . . . ?
 C122 N9 C111 C112 -170.24(16) . . . . ?
 C122 N9 C111 C114 12.0(3) . . . . ?
 C122 C123 C124 Na7 -61.15(14) . . . . ?
 C122 C123 C124 C125 1.5(3) . . . . ?
 C122 C123 C128 C129 86.32(19) . . . . ?
 C122 C123 C128 C131 -148.31(16) . . . . ?
 C122 C127 C133 C134 -106.46(19) . . . . ?
 C122 C127 C133 C136 126.48(18) . . . . ?
 C123 C122 C127 Na7 66.18(14) . . . . ?
 C123 C122 C127 C126 1.9(2) . . . . ?
 C123 C122 C127 C133 -174.38(15) . . . . ?
 C123 C124 C125 Na7 -66.63(16) . . . . ?
 C123 C124 C125 C126 1.9(3) . . . . ?
 C123 C128 C129 C130 -148.51(16) . . . . ?
 C123 C128 C131 C132 61.1(2) . . . . ?
 C124 C123 C128 C129 -96.24(19) . . . . ?
 C124 C123 C128 C131 29.1(2) . . . . ?
 C124 C125 C126 Na7 -70.47(16) . . . . ?
 C124 C125 C126 C127 -3.4(3) . . . . ?
 C125 C126 C127 Na7 -65.41(16) . . . . ?
 C125 C126 C127 C122 1.5(3) . . . . ?
 C125 C126 C127 C133 177.86(16) . . . . ?
 C126 C127 C133 C134 77.3(2) . . . . ?
 C126 C127 C133 C136 -49.7(2) . . . . ?
 C127 C122 C123 Na7 -63.84(14) . . . . ?
 C127 C122 C123 C124 -3.4(2) . . . . ?
 C127 C122 C123 C128 174.12(15) . . . . ?
 C127 C133 C134 C135 -61.0(2) . . . . ?
 C127 C133 C136 C137 -162.08(18) . . . . ?
 C128 C123 C124 Na7 121.36(15) . . . . ?
 C128 C123 C124 C125 -176.00(16) . . . . ?
 C129 C128 C131 C132 -171.54(15) . . . . ?
 C131 C128 C129 C130 83.95(19) . . . . ?
 C134 C133 C136 C137 69.8(2) . . . . ?
 C136 C133 C134 C135 66.0(2) . . . . ?
 C138 N10 C113 C112 -167.86(17) . . . . ?
 C138 N10 C113 C118 15.4(3) . . . . ?
 C138 C139 C140 Na9 75.10(14) . . . . ?
 C138 C139 C140 C141 2.5(3) . . . . ?
 C138 C139 C144 C145 -144.32(17) . . . . ?
 C138 C139 C144 C147 88.4(2) . . . . ?
 C138 C143 C149 C150 81.9(2) . . . . ?
 C138 C143 C149 C152 -152.74(19) . . . . ?
 C139 C138 C143 C142 1.4(3) . . . . ?
 C139 C138 C143 C149 -178.71(16) . . . . ?
 C139 C140 C141 Na9 67.72(16) . . . . ?
 C139 C140 C141 C142 0.0(3) . . . . ?
 C139 C144 C145 C146 164.94(17) . . . . ?
 C139 C144 C147 C148 59.1(3) . . . . ?
 C140 C139 C144 C145 35.5(2) . . . . ?
 C140 C139 C144 C147 -91.8(2) . . . . ?
 C140 C141 C142 C143 -1.9(3) . . . . ?
 C141 C142 C143 C138 1.2(3) . . . . ?
 C141 C142 C143 C149 -178.75(18) . . . . ?
 C142 C143 C149 C150 -98.1(2) . . . . ?
 C142 C143 C149 C152 27.2(3) . . . . ?
 C143 C138 C139 Na9 68.17(15) . . . . ?
 C143 C138 C139 C140 -3.1(2) . . . . ?
 C143 C138 C139 C144 176.70(16) . . . . ?
 C143 C149 C150 C151 -159.3(2) . . . . ?
 C143 C149 C152 C153 61.6(3) . . . . ?
 C144 C139 C140 Na9 -104.75(15) . . . . ?
 C144 C139 C140 C141 -177.36(17) . . . . ?
 C145 C144 C147 C148 -68.0(3) . . . . ?
 C147 C144 C145 C146 -67.9(2) . . . . ?
 C150 C149 C152 C153 -172.2(2) . . . . ?
 C152 C149 C150 C151 72.9(3) . . . . ?
 C154 Si9 N11 Si10 -81.70(13) . . . . ?
 C154 Si9 N11 Na7 51.57(12) . . . . ?
 C154 Si9 N11 Na8 130.82(9) . . . . ?
 C155 Si9 N11 Si10 40.59(14) . . . . ?
 C155 Si9 N11 Na7 173.87(10) . . . . ?
 C155 Si9 N11 Na8 -106.89(10) . . . . ?
 C156 Si9 N11 Si10 159.11(11) . . . . ?
 C156 Si9 N11 Na7 -67.62(12) . . . . ?
 C156 Si9 N11 Na8 11.63(11) . . . . ?
 C157 Si10 N11 Si9 53.77(13) . . . . ?
 C157 Si10 N11 Na7 -86.75(10) . . . . ?
 C157 Si10 N11 Na8 -163.90(9) . . . . ?
 C158 Si10 N11 Si9 -69.06(13) . . . . ?
 C158 Si10 N11 Na7 150.42(8) . . . . ?
 C158 Si10 N11 Na8 73.27(12) . . . . ?
 C159 Si10 N11 Si9 171.52(10) . . . . ?
 C159 Si10 N11 Na7 31.00(9) . . . . ?
 C159 Si10 N11 Na8 -46.15(11) . . . . ?
 C160 Si11 N12 Si12 178.70(12) . . . . ?
 C160 Si11 N12 Na8 -41.47(13) . . . . ?
 C160 Si11 N12 Na9 37.41(11) . . . . ?
 C161 Si11 N12 Si12 -61.02(14) . . . . ?
 C161 Si11 N12 Na8 78.81(12) . . . . ?
 C161 Si11 N12 Na9 157.69(9) . . . . ?
 C162 Si11 N12 Si12 61.58(14) . . . . ?
 C162 Si11 N12 Na8 -158.59(10) . . . . ?
 C162 Si11 N12 Na9 -79.71(10) . . . . ?
 C163 Si12 N12 Si11 157.65(12) . . . . ?
 C163 Si12 N12 Na8 11.44(10) . . . . ?
 C163 Si12 N12 Na9 -67.73(11) . . . . ?
 C164 Si12 N12 Si11 38.62(15) . . . . ?
 C164 Si12 N12 Na8 -107.59(10) . . . . ?
 C164 Si12 N12 Na9 173.24(11) . . . . ?
 C165 Si12 N12 Si11 -83.58(13) . . . . ?
 C165 Si12 N12 Na8 130.21(8) . . . . ?
 C165 Si12 N12 Na9 51.04(12) . . . . ?

_olex2_date_sample_data_collection  2023-10-16
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.330
_oxdiff_exptl_absorpt_empirical_full_min  0.798

#===END

data_hasj230109a
_audit_creation_date               2024-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C61 H123 Mg N7 Na4 O2 Si6'
_chemical_formula_sum              'C61 H123 Mg N7 Na4 O2 Si6'
_chemical_formula_weight           1271.47
_chemical_melting_point            ?
_chemical_oxdiff_formula           C61H123MgN7Na4O2Si6
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg' 'Mg' 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     12.32731(12)
_cell_length_b                     28.2360(3)
_cell_length_c                     22.09076(18)
_cell_angle_alpha                  90
_cell_angle_beta                   97.3103(9)
_cell_angle_gamma                  90
_cell_volume                       7626.72(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      12858
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        71.7930
_cell_measurement_theta_min        3.0820
_shelx_estimated_absorpt_T_max     0.833
_shelx_estimated_absorpt_T_min     0.734
_exptl_absorpt_coefficient_mu      1.645
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.769
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.107
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2776
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -3 -2 14 0.1089
 -3 17 0 0.0992
 4 -15 -5 0.0594
 -3 -17 3 0.0925
 0 -1 1 0.1255
 4 5 11 0.0930
 4 16 -1 0.0759
 -5 -12 8 0.1067
 1 1 0 0.0393
 1 2 -1 0.0651
 2 1 1 0.0575
 -7 9 -2 0.0889
 -2 1 1 0.0939
 -1 -1 2 0.1041
 1 -1 0 0.0582
 1 0 -1 0.0547
 1 1 -2 0.0612
 2 -18 -2 0.0638
 2 -14 -9 0.0589
 2 0 -14 0.0822
 -4 -13 -7 0.0498
 -2 1 -13 0.0825
 -1 -2 -1 0.0552
 -7 -5 -2 0.0644
 -1 1 -2 0.0911

_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.18
_exptl_crystal_size_min            0.115
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -2.8272 -2.3005 13.8276 -0.2293 0.5554 -0.7994
 -3.1765 16.7485 -0.4749 -0.2945 0.7076 0.6423
 4.1294 -14.6826 -5.2543 0.3693 -0.8892 -0.2701
 -3.1627 -16.5161 3.2477 0.6831 -0.0166 -0.7301
 0.0008 -0.9964 1.0002 -0.0049 -0.0001 -0.0888
 3.7381 4.7463 11.1734 -0.8859 0.0232 -0.4632
 3.5640 16.3917 -1.4040 -0.7816 0.0193 0.6235
 -4.6352 -12.2888 7.6471 0.4884 0.3372 -0.8049
 1.0013 0.9969 -0.0051 -0.1129 -0.0733 0.0271
 1.0006 1.9933 -1.0053 -0.1080 -0.0732 0.1159
 2.0034 0.9974 0.9901 -0.2306 -0.1468 -0.0346
 -6.7333 8.9939 -1.6854 0.2958 0.8353 0.4635
 -2.0012 1.0066 1.0034 0.0863 0.2441 -0.0017
 -0.9994 -0.9913 2.0021 0.0358 0.1218 -0.1340
 1.0010 -1.0015 -0.0016 -0.0456 -0.1221 -0.0436
 1.0002 -0.0051 -1.0018 -0.0407 -0.1220 0.0452
 0.9994 0.9913 -2.0021 -0.0358 -0.1218 0.1340
 1.5916 -17.8842 -1.6440 0.5399 -0.6324 -0.5555
 2.0641 -14.0691 -8.8160 0.6493 -0.7594 -0.0402
 1.5433 0.0106 -14.3059 0.4268 -0.4978 0.7550
 -3.6349 -13.2386 -6.5922 0.9881 -0.1296 -0.0828
 -2.1038 1.4107 -13.1978 0.6264 -0.0812 0.7753
 -1.0025 -1.9989 -0.9917 0.1850 0.0247 -0.0089
 -7.4687 -4.7836 -1.8175 0.8238 0.5669 -0.0089
 -1.0028 0.9960 -1.9954 0.1227 0.0736 0.1505

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0243
_diffrn_reflns_av_unetI/netI       0.0334
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.964
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         34
_diffrn_reflns_limit_k_min         -32
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              26593
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.964
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           71.874
_diffrn_reflns_theta_min           3.130
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -127.00  46.00   1.00    4.00    --  -41.15   0.00  60.00  173
  2  ω     34.00  63.00   1.00    4.00    --   41.15-125.00   0.00   29
  3  ω     30.00 117.00   1.00   16.00    --  103.09 -45.00 -90.00   87
  4  ω     79.00 174.00   1.00   16.00    --  103.09  61.00  60.00   95
  5  ω    109.00 147.00   1.00   16.00    --  103.09 125.00 -90.00   38
  6  ω     80.00 171.00   1.00   16.00    --  103.09  61.00 -30.00   91
  7  ω     79.00 140.00   1.00   16.00    --  103.09  61.00 120.00   61
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0793506000
_diffrn_orient_matrix_UB_12        -0.0337201000
_diffrn_orient_matrix_UB_13        -0.0384187000
_diffrn_orient_matrix_UB_21        -0.0974721000
_diffrn_orient_matrix_UB_22        0.0244510000
_diffrn_orient_matrix_UB_23        0.0243027000
_diffrn_orient_matrix_UB_31        -0.0083251000
_diffrn_orient_matrix_UB_32        0.0352518000
_diffrn_orient_matrix_UB_33        -0.0536464000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12385
_reflns_number_total               14412
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.373
_refine_diff_density_min           -0.331
_refine_diff_density_rms           0.048
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       848
_refine_ls_number_reflns           14412
_refine_ls_number_restraints       597
_refine_ls_R_factor_all            0.0464
_refine_ls_R_factor_gt             0.0387
_refine_ls_restrained_S_all        1.013
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0516P)²+2.8572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1003
_refine_ls_wR_factor_ref           0.1067
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C39A-C40A \\sim C40-C39 \\sim C42A-C39A \\sim C42-C39 \\sim C24-C23 \\sim
C24A-C23A \\sim C26A-C23A ~
 C26-C23
 with sigma of 0.02
 C41A-C39A \\sim C39A-C43 \\sim C41-C39 \\sim C39-C43 \\sim C25-C23 \\sim
C23-C27 \\sim C27A-C23A ~
 C23A-C25A
 with sigma of 0.02
 C23A-C17 \\sim C23-C17 \\sim C39A-C33 \\sim C39-C33
 with sigma of 0.02
 C27A-C26A \\sim C27-C26 \\sim C25-C24 \\sim C25A-C24A \\sim C41A-C40A \\sim
C41-C40 \\sim C43-C42 ~
 C43-C42A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A \\sim C24A-C26A \\sim C26-C24
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C43 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C39A \\sim C40A \\sim C41A
\\sim C42A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C23A \\sim C24A \\sim C25A
\\sim C26A \\sim C27A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C24 \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 C17, C23, C23A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5. Others
 Sof(H43d)=Sof(H43e)=Sof(H43f)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40c)=
 Sof(H40d)=Sof(C41A)=Sof(H41d)=Sof(H41e)=Sof(H41f)=Sof(C42A)=Sof(H42c)=
 Sof(H42d)=1-FVAR(1)
 Sof(H43a)=Sof(H43b)=Sof(H43c)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40a)=Sof(H40b)=
 Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H41c)=Sof(C42)=Sof(H42a)=Sof(H42b)=FVAR(1)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24c)=Sof(H24d)=Sof(C25A)=Sof(H25d)=
 Sof(H25e)=Sof(H25f)=Sof(C26A)=Sof(H26c)=Sof(H26d)=Sof(C27A)=Sof(H27d)=
 Sof(H27e)=Sof(H27f)=1-FVAR(2)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(C25)=Sof(H25a)=Sof(H25b)=
 Sof(H25c)=Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=
 FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C34(H34), C23(H23), C39(H39), C23A(H23A), C39A(H39A)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C21(H21a,H21b), C35(H35a,H35b), C37(H37a,H37b), C24(H24a,
 H24b), C26(H26a,H26b), C40(H40a,H40b), C42(H42a,H42b), C24A(H24c,H24d),
 C26A(H26c,H26d), C40A(H40c,H40d), C42A(H42c,H42d)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
6.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c),
 C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C43(H43a,H43b,H43c), C43(H43d,H43e,
 H43f), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,
 H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,H54b,
 H54c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C58(H58a,
 H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C61(H61a,H61b,H61c),
 C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C41(H41a,H41b,H41c), C25A(H25d,H25e,
 H25f), C27A(H27d,H27e,H27f), C41A(H41d,H41e,H41f)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Si1 Si -0.12712(4) 0.72054(2) 0.16536(2) 0.02165(10) Uani 1 1 d . . . . .
 Si2 Si -0.00606(4) 0.75308(2) 0.06170(2) 0.02168(10) Uani 1 1 d . . . . .
 Si3 Si 0.18930(4) 0.84468(2) 0.30247(2) 0.02631(11) Uani 1 1 d . . . . .
 Si4 Si 0.33697(4) 0.83809(2) 0.20739(2) 0.02564(11) Uani 1 1 d . . . . .
 Si5 Si 0.52044(4) 0.75071(2) 0.45054(2) 0.02404(10) Uani 1 1 d . . . . .
 Si6 Si 0.64050(4) 0.71589(2) 0.34826(2) 0.02166(10) Uani 1 1 d . . . . .
 Mg1 Mg 0.24909(4) 0.58059(2) 0.25472(2) 0.01742(11) Uani 1 1 d . . . . .
 Na1 Na 0.07587(6) 0.65732(2) 0.12932(3) 0.02721(15) Uani 1 1 d . . . . .
 Na2 Na 0.12883(5) 0.75655(2) 0.20803(3) 0.02368(14) Uani 1 1 d . . . . .
 Na3 Na 0.38263(5) 0.75470(2) 0.30714(3) 0.02417(14) Uani 1 1 d . . . . .
 Na4 Na 0.43874(6) 0.65218(2) 0.38140(3) 0.02766(15) Uani 1 1 d . . . . .
 O1 O 0.17389(9) 0.63645(4) 0.21597(5) 0.0201(2) Uani 1 1 d . . . . .
 O2 O 0.33465(9) 0.63368(4) 0.29493(5) 0.0205(2) Uani 1 1 d . . . . .
 N1 N 0.21379(11) 0.53126(5) 0.18606(5) 0.0186(3) Uani 1 1 d . . . . .
 N2 N 0.27243(11) 0.53068(5) 0.32275(5) 0.0183(3) Uani 1 1 d . . . . .
 N3 N 0.21630(11) 0.67897(5) 0.23603(6) 0.0205(3) Uani 1 1 d . . . . .
 N4 N 0.29843(11) 0.67758(5) 0.27636(6) 0.0205(3) Uani 1 1 d . . . . .
 N5 N -0.01343(11) 0.72977(5) 0.13134(6) 0.0213(3) Uani 1 1 d . . . . .
 N6 N 0.25839(11) 0.81229(5) 0.25545(6) 0.0219(3) Uani 1 1 d . . . . .
 N7 N 0.52641(11) 0.72545(5) 0.38181(6) 0.0217(3) Uani 1 1 d . . . . .
 C1 C 0.22076(13) 0.48454(5) 0.19499(7) 0.0201(3) Uani 1 1 d . . . . .
 C2 C 0.23664(13) 0.46499(6) 0.25416(7) 0.0223(3) Uani 1 1 d . . . . .
 H2 H 0.232471 0.431391 0.254141 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.25731(13) 0.48426(5) 0.31332(7) 0.0196(3) Uani 1 1 d . . . . .
 C4 C 0.22099(14) 0.44609(6) 0.14373(7) 0.0237(3) Uani 1 1 d . . . . .
 C5 C 0.33845(16) 0.42688(7) 0.14964(8) 0.0357(4) Uani 1 1 d . . . . .
 H5A H 0.388926 0.452754 0.143532 0.054 Uiso 1 1 calc R U . . .
 H5B H 0.343522 0.402340 0.118762 0.054 Uiso 1 1 calc R U . . .
 H5C H 0.357841 0.413304 0.190411 0.054 Uiso 1 1 calc R U . . .
 C6 C 0.14234(17) 0.40521(6) 0.15201(8) 0.0332(4) Uani 1 1 d . . . . .
 H6A H 0.166766 0.388621 0.190289 0.050 Uiso 1 1 calc R U . . .
 H6B H 0.141401 0.383088 0.117771 0.050 Uiso 1 1 calc R U . . .
 H6C H 0.068581 0.417809 0.153269 0.050 Uiso 1 1 calc R U . . .
 C7 C 0.19338(16) 0.46293(6) 0.07735(7) 0.0290(4) Uani 1 1 d . . . . .
 H7A H 0.117961 0.474645 0.070915 0.044 Uiso 1 1 calc R U . . .
 H7B H 0.201144 0.436430 0.049577 0.044 Uiso 1 1 calc R U . . .
 H7C H 0.243455 0.488454 0.069251 0.044 Uiso 1 1 calc R U . . .
 C8 C 0.25389(14) 0.44589(6) 0.36442(7) 0.0229(3) Uani 1 1 d . . . . .
 C9 C 0.27625(16) 0.46275(6) 0.43108(7) 0.0273(4) Uani 1 1 d . . . . .
 H9A H 0.351810 0.474073 0.439533 0.041 Uiso 1 1 calc R U . . .
 H9B H 0.265240 0.436362 0.458459 0.041 Uiso 1 1 calc R U . . .
 H9C H 0.225931 0.488564 0.437709 0.041 Uiso 1 1 calc R U . . .
 C10 C 0.13668(16) 0.42595(7) 0.35640(8) 0.0337(4) Uani 1 1 d . . . . .
 H10A H 0.084639 0.451744 0.359899 0.051 Uiso 1 1 calc R U . . .
 H10B H 0.129741 0.402266 0.388109 0.051 Uiso 1 1 calc R U . . .
 H10C H 0.121054 0.411159 0.316107 0.051 Uiso 1 1 calc R U . . .
 C11 C 0.33581(16) 0.40562(6) 0.35801(8) 0.0295(4) Uani 1 1 d . . . . .
 H11A H 0.319167 0.390871 0.317746 0.044 Uiso 1 1 calc R U . . .
 H11B H 0.330198 0.381846 0.389787 0.044 Uiso 1 1 calc R U . . .
 H11C H 0.410218 0.418502 0.362434 0.044 Uiso 1 1 calc R U . . .
 C12 C 0.16867(13) 0.55298(5) 0.12978(6) 0.0181(3) Uani 1 1 d . . . . .
 C13 C 0.23824(13) 0.57664(5) 0.09360(7) 0.0197(3) Uani 1 1 d . . . . .
 C14 C 0.19031(14) 0.60173(6) 0.04246(7) 0.0225(3) Uani 1 1 d . . . . .
 H14 H 0.235711 0.618068 0.017718 0.027 Uiso 1 1 calc R U . . .
 C15 C 0.07726(14) 0.60318(6) 0.02720(7) 0.0243(3) Uani 1 1 d . . . . .
 H15 H 0.046141 0.620268 -0.007803 0.029 Uiso 1 1 calc R U . . .
 C16 C 0.01008(14) 0.57967(6) 0.06312(7) 0.0231(3) Uani 1 1 d . . . . .
 H16 H -0.066927 0.580570 0.052037 0.028 Uiso 1 1 calc R U . . .
 C17 C 0.05339(13) 0.55460(5) 0.11542(7) 0.0199(3) Uani 1 1 d D . . . .
 C18 C 0.36236(13) 0.57254(6) 0.10714(7) 0.0227(3) Uani 1 1 d . . . . .
 H18 H 0.377511 0.543794 0.133289 0.027 Uiso 1 1 calc R U . . .
 C19 C 0.41583(15) 0.56371(7) 0.04867(8) 0.0316(4) Uani 1 1 d . . . . .
 H19A H 0.376707 0.537516 0.025423 0.038 Uiso 1 1 calc R U . . .
 H19B H 0.407155 0.592458 0.022857 0.038 Uiso 1 1 calc R U . . .
 C20 C 0.53706(17) 0.55131(9) 0.06104(10) 0.0446(5) Uani 1 1 d . . . . .
 H20A H 0.564335 0.543381 0.022507 0.067 Uiso 1 1 calc R U . . .
 H20B H 0.546975 0.524083 0.088709 0.067 Uiso 1 1 calc R U . . .
 H20C H 0.577770 0.578487 0.079847 0.067 Uiso 1 1 calc R U . . .
 C21 C 0.41511(14) 0.61476(6) 0.14438(7) 0.0242(3) Uani 1 1 d . . . . .
 H21A H 0.380329 0.617558 0.182222 0.029 Uiso 1 1 calc R U . . .
 H21B H 0.493371 0.607422 0.156575 0.029 Uiso 1 1 calc R U . . .
 C22 C 0.40744(17) 0.66226(7) 0.11259(9) 0.0356(4) Uani 1 1 d . . . . .
 H22A H 0.439060 0.659882 0.074185 0.053 Uiso 1 1 calc R U . . .
 H22B H 0.447757 0.685968 0.138937 0.053 Uiso 1 1 calc R U . . .
 H22C H 0.330529 0.671719 0.104037 0.053 Uiso 1 1 calc R U . . .
 C28 C 0.32489(13) 0.55034(5) 0.37892(6) 0.0183(3) Uani 1 1 d . . . . .
 C29 C 0.26301(13) 0.57616(5) 0.41720(7) 0.0195(3) Uani 1 1 d . . . . .
 C30 C 0.31886(14) 0.59860(6) 0.46867(7) 0.0233(3) Uani 1 1 d . . . . .
 H30 H 0.278769 0.616506 0.494694 0.028 Uiso 1 1 calc R U . . .
 C31 C 0.43152(14) 0.59511(6) 0.48223(7) 0.0259(3) Uani 1 1 d . . . . .
 H31 H 0.467899 0.610272 0.517495 0.031 Uiso 1 1 calc R U . . .
 C32 C 0.49115(14) 0.56944(6) 0.44422(7) 0.0249(3) Uani 1 1 d . . . . .
 H32 H 0.568251 0.567045 0.454037 0.030 Uiso 1 1 calc R U . . .
 C33 C 0.43983(13) 0.54699(6) 0.39168(7) 0.0214(3) Uani 1 1 d D . . . .
 C34 C 0.13877(13) 0.57696(6) 0.40573(7) 0.0210(3) Uani 1 1 d . . . . .
 H34 H 0.116176 0.548396 0.380466 0.025 Uiso 1 1 calc R U . . .
 C35 C 0.09327(13) 0.62032(6) 0.36825(7) 0.0226(3) Uani 1 1 d . . . . .
 H35A H 0.122812 0.619838 0.328624 0.027 Uiso 1 1 calc R U . . .
 H35B H 0.012860 0.616935 0.359560 0.027 Uiso 1 1 calc R U . . .
 C36 C 0.11840(17) 0.66823(6) 0.39775(8) 0.0342(4) Uani 1 1 d . . . . .
 H36A H 0.082667 0.693126 0.371454 0.051 Uiso 1 1 calc R U . . .
 H36B H 0.197654 0.673417 0.403342 0.051 Uiso 1 1 calc R U . . .
 H36C H 0.091131 0.669119 0.437511 0.051 Uiso 1 1 calc R U . . .
 C37 C 0.08761(14) 0.57160(6) 0.46563(7) 0.0266(4) Uani 1 1 d . . . . .
 H37A H 0.126113 0.546002 0.490349 0.032 Uiso 1 1 calc R U . . .
 H37B H 0.098655 0.601381 0.489260 0.032 Uiso 1 1 calc R U . . .
 C38 C -0.03403(16) 0.56031(8) 0.45516(9) 0.0383(4) Uani 1 1 d . . . . .
 H38A H -0.046106 0.531926 0.429660 0.057 Uiso 1 1 calc R U . . .
 H38B H -0.073740 0.587064 0.434578 0.057 Uiso 1 1 calc R U . . .
 H38C H -0.060594 0.554664 0.494504 0.057 Uiso 1 1 calc R U . . .
 C43 C 0.58762(18) 0.52590(8) 0.24941(9) 0.0405(5) Uani 1 1 d D U . . .
 H43A H 0.527564 0.506809 0.228787 0.061 Uiso 0.903(4) 1 calc R U P A 1
 H43B H 0.648885 0.505166 0.264504 0.061 Uiso 0.903(4) 1 calc R U P A 1
 H43C H 0.611551 0.548835 0.220555 0.061 Uiso 0.903(4) 1 calc R U P A 1
 H43D H 0.559259 0.533867 0.207169 0.061 Uiso 0.097(4) 1 calc R U P A 2
 H43E H 0.573061 0.492448 0.257004 0.061 Uiso 0.097(4) 1 calc R U P A 2
 H43F H 0.666644 0.531631 0.256111 0.061 Uiso 0.097(4) 1 calc R U P A 2
 C44 C -0.08354(14) 0.69571(7) 0.24423(7) 0.0275(4) Uani 1 1 d . . . . .
 H44A H -0.034091 0.668852 0.241357 0.041 Uiso 1 1 calc R U . . .
 H44B H -0.148211 0.685068 0.262042 0.041 Uiso 1 1 calc R U . . .
 H44C H -0.045752 0.720329 0.270147 0.041 Uiso 1 1 calc R U . . .
 C45 C -0.22418(15) 0.67573(7) 0.12436(8) 0.0323(4) Uani 1 1 d . . . . .
 H45A H -0.254673 0.688388 0.084497 0.048 Uiso 1 1 calc R U . . .
 H45B H -0.283622 0.669268 0.148728 0.048 Uiso 1 1 calc R U . . .
 H45C H -0.184528 0.646321 0.118623 0.048 Uiso 1 1 calc R U . . .
 C46 C -0.21001(15) 0.77531(7) 0.17471(8) 0.0315(4) Uani 1 1 d . . . . .
 H46A H -0.164280 0.798849 0.198503 0.047 Uiso 1 1 calc R U . . .
 H46B H -0.272508 0.767241 0.196060 0.047 Uiso 1 1 calc R U . . .
 H46C H -0.236465 0.788399 0.134442 0.047 Uiso 1 1 calc R U . . .
 C47 C -0.09259(16) 0.72234(7) -0.00323(8) 0.0336(4) Uani 1 1 d . . . . .
 H47A H -0.077243 0.688279 -0.001440 0.050 Uiso 1 1 calc R U . . .
 H47B H -0.075362 0.735083 -0.042150 0.050 Uiso 1 1 calc R U . . .
 H47C H -0.170131 0.727687 0.000185 0.050 Uiso 1 1 calc R U . . .
 C48 C -0.04305(16) 0.81763(6) 0.05459(9) 0.0344(4) Uani 1 1 d . . . . .
 H48A H -0.118992 0.821960 0.062262 0.052 Uiso 1 1 calc R U . . .
 H48B H -0.034977 0.828659 0.013343 0.052 Uiso 1 1 calc R U . . .
 H48C H 0.005543 0.835910 0.084478 0.052 Uiso 1 1 calc R U . . .
 C49 C 0.13865(15) 0.74634(7) 0.04377(9) 0.0339(4) Uani 1 1 d . . . . .
 H49A H 0.189255 0.760447 0.076663 0.051 Uiso 1 1 calc R U . . .
 H49B H 0.146259 0.762430 0.005234 0.051 Uiso 1 1 calc R U . . .
 H49C H 0.155641 0.712636 0.040110 0.051 Uiso 1 1 calc R U . . .
 C50 C 0.12705(19) 0.90039(7) 0.26703(10) 0.0412(5) Uani 1 1 d . . . . .
 H50A H 0.184891 0.920775 0.254879 0.062 Uiso 1 1 calc R U . . .
 H50B H 0.088328 0.917129 0.296703 0.062 Uiso 1 1 calc R U . . .
 H50C H 0.075437 0.892359 0.231021 0.062 Uiso 1 1 calc R U . . .
 C51 C 0.2742(2) 0.86486(9) 0.37492(9) 0.0520(6) Uani 1 1 d . . . . .
 H51A H 0.305998 0.837222 0.397447 0.078 Uiso 1 1 calc R U . . .
 H51B H 0.227813 0.882210 0.400193 0.078 Uiso 1 1 calc R U . . .
 H51C H 0.332994 0.885627 0.364769 0.078 Uiso 1 1 calc R U . . .
 C52 C 0.0741(2) 0.80891(8) 0.32705(13) 0.0543(6) Uani 1 1 d . . . . .
 H52A H 0.019201 0.802959 0.291755 0.081 Uiso 1 1 calc R U . . .
 H52B H 0.040539 0.826441 0.358137 0.081 Uiso 1 1 calc R U . . .
 H52C H 0.102553 0.778661 0.344097 0.081 Uiso 1 1 calc R U . . .
 C53 C 0.4303(2) 0.79321(10) 0.17854(13) 0.0642(7) Uani 1 1 d . . . . .
 H53A H 0.486491 0.783834 0.211791 0.096 Uiso 1 1 calc R U . . .
 H53B H 0.465255 0.807026 0.145235 0.096 Uiso 1 1 calc R U . . .
 H53C H 0.387765 0.765315 0.163528 0.096 Uiso 1 1 calc R U . . .
 C54 C 0.26018(19) 0.86559(8) 0.13711(9) 0.0415(5) Uani 1 1 d . . . . .
 H54A H 0.214556 0.841500 0.114316 0.062 Uiso 1 1 calc R U . . .
 H54B H 0.312310 0.878381 0.111341 0.062 Uiso 1 1 calc R U . . .
 H54C H 0.213658 0.891219 0.149027 0.062 Uiso 1 1 calc R U . . .
 C55 C 0.42964(19) 0.88523(9) 0.24521(10) 0.0475(6) Uani 1 1 d . . . . .
 H55A H 0.385571 0.911786 0.256934 0.071 Uiso 1 1 calc R U . . .
 H55B H 0.478887 0.896376 0.216736 0.071 Uiso 1 1 calc R U . . .
 H55C H 0.472799 0.872102 0.281680 0.071 Uiso 1 1 calc R U . . .
 C56 C 0.56229(16) 0.81495(7) 0.45508(9) 0.0360(4) Uani 1 1 d . . . . .
 H56A H 0.639832 0.817659 0.449903 0.054 Uiso 1 1 calc R U . . .
 H56B H 0.550577 0.827799 0.494941 0.054 Uiso 1 1 calc R U . . .
 H56C H 0.518222 0.832791 0.422739 0.054 Uiso 1 1 calc R U . . .
 C57 C 0.60392(17) 0.72001(8) 0.51679(8) 0.0384(5) Uani 1 1 d . . . . .
 H57A H 0.583799 0.686438 0.516939 0.058 Uiso 1 1 calc R U . . .
 H57B H 0.589409 0.734735 0.555121 0.058 Uiso 1 1 calc R U . . .
 H57C H 0.681859 0.722934 0.512673 0.058 Uiso 1 1 calc R U . . .
 C58 C 0.37575(16) 0.74649(8) 0.46899(10) 0.0395(5) Uani 1 1 d . . . . .
 H58A H 0.325528 0.759080 0.434826 0.059 Uiso 1 1 calc R U . . .
 H58B H 0.368673 0.764927 0.505874 0.059 Uiso 1 1 calc R U . . .
 H58C H 0.357768 0.713280 0.475880 0.059 Uiso 1 1 calc R U . . .
 C59 C 0.60009(14) 0.68803(7) 0.27087(8) 0.0284(4) Uani 1 1 d . . . . .
 H59A H 0.551858 0.660950 0.275014 0.043 Uiso 1 1 calc R U . . .
 H59B H 0.665826 0.677254 0.254217 0.043 Uiso 1 1 calc R U . . .
 H59C H 0.561634 0.711442 0.243249 0.043 Uiso 1 1 calc R U . . .
 C60 C 0.72073(15) 0.77104(7) 0.33667(8) 0.0315(4) Uani 1 1 d . . . . .
 H60A H 0.673505 0.793906 0.312567 0.047 Uiso 1 1 calc R U . . .
 H60B H 0.782868 0.763050 0.314989 0.047 Uiso 1 1 calc R U . . .
 H60C H 0.747647 0.784920 0.376415 0.047 Uiso 1 1 calc R U . . .
 C61 C 0.73923(15) 0.67241(7) 0.39086(9) 0.0344(4) Uani 1 1 d . . . . .
 H61A H 0.767762 0.685680 0.430715 0.052 Uiso 1 1 calc R U . . .
 H61B H 0.799936 0.666426 0.367233 0.052 Uiso 1 1 calc R U . . .
 H61C H 0.701115 0.642619 0.396691 0.052 Uiso 1 1 calc R U . . .
 C23 C -0.02271(15) 0.53073(7) 0.15606(8) 0.0188(4) Uani 0.933(4) 1 d D U P B
 1
 H23 H 0.013885 0.500785 0.171830 0.023 Uiso 0.933(4) 1 calc R U P B 1
 C24 C -0.03814(17) 0.56154(7) 0.21213(9) 0.0223(4) Uani 0.933(4) 1 d D U P B
 1
 H24A H 0.031753 0.577687 0.226358 0.027 Uiso 0.933(4) 1 calc R U P B 1
 H24B H -0.093386 0.586265 0.199575 0.027 Uiso 0.933(4) 1 calc R U P B 1
 C25 C -0.0742(3) 0.53357(12) 0.26495(11) 0.0370(7) Uani 0.933(4) 1 d D U P B
 1
 H25A H -0.142669 0.516936 0.251098 0.055 Uiso 0.933(4) 1 calc R U P B 1
 H25B H -0.085663 0.555280 0.298162 0.055 Uiso 0.933(4) 1 calc R U P B 1
 H25C H -0.017571 0.510468 0.279612 0.055 Uiso 0.933(4) 1 calc R U P B 1
 C26 C -0.13544(15) 0.51697(7) 0.12287(8) 0.0247(4) Uani 0.933(4) 1 d D U P B
 1
 H26A H -0.180223 0.503980 0.153133 0.030 Uiso 0.933(4) 1 calc R U P B 1
 H26B H -0.172296 0.545931 0.105363 0.030 Uiso 0.933(4) 1 calc R U P B 1
 C27 C -0.13215(16) 0.48084(7) 0.07204(8) 0.0290(5) Uani 0.933(4) 1 d D U P B
 1
 H27A H -0.091888 0.494065 0.040464 0.044 Uiso 0.933(4) 1 calc R U P B 1
 H27B H -0.206950 0.473168 0.054174 0.044 Uiso 0.933(4) 1 calc R U P B 1
 H27C H -0.095478 0.452016 0.088742 0.044 Uiso 0.933(4) 1 calc R U P B 1
 C39 C 0.50563(19) 0.51889(9) 0.34958(10) 0.0215(6) Uani 0.903(4) 1 d D U P A
 1
 H39 H 0.452884 0.496895 0.325680 0.026 Uiso 0.903(4) 1 calc R U P A 1
 C40 C 0.59669(17) 0.48747(8) 0.38375(9) 0.0284(5) Uani 0.903(4) 1 d D U P A 1
 H40A H 0.571539 0.476873 0.422356 0.034 Uiso 0.903(4) 1 calc R U P A 1
 H40B H 0.603846 0.458835 0.358697 0.034 Uiso 0.903(4) 1 calc R U P A 1
 C41 C 0.70991(17) 0.50887(9) 0.39922(10) 0.0364(6) Uani 0.903(4) 1 d D U P A
 1
 H41A H 0.738036 0.518487 0.361532 0.055 Uiso 0.903(4) 1 calc R U P A 1
 H41B H 0.759134 0.485333 0.420615 0.055 Uiso 0.903(4) 1 calc R U P A 1
 H41C H 0.705586 0.536603 0.425480 0.055 Uiso 0.903(4) 1 calc R U P A 1
 C42 C 0.5484(3) 0.55229(12) 0.30307(11) 0.0261(6) Uani 0.903(4) 1 d D U P A 1
 H42A H 0.489345 0.574501 0.287253 0.031 Uiso 0.903(4) 1 calc R U P A 1
 H42B H 0.609649 0.571199 0.323948 0.031 Uiso 0.903(4) 1 calc R U P A 1
 C23A C -0.0087(17) 0.5183(8) 0.1474(10) 0.025(3) Uani 0.067(4) 1 d D U P B 2
 H23A H 0.042333 0.494684 0.169535 0.030 Uiso 0.067(4) 1 calc R U P B 2
 C24A C -0.047(2) 0.5537(8) 0.1915(11) 0.017(3) Uani 0.067(4) 1 d D U P B 2
 H24C H -0.106851 0.572757 0.169266 0.020 Uiso 0.067(4) 1 calc R U P B 2
 H24D H 0.014141 0.575613 0.204714 0.020 Uiso 0.067(4) 1 calc R U P B 2
 C25A C -0.087(4) 0.5331(16) 0.2477(13) 0.030(6) Uani 0.067(4) 1 d D U P B 2
 H25D H -0.167376 0.531638 0.241648 0.044 Uiso 0.067(4) 1 calc R U P B 2
 H25E H -0.063047 0.553147 0.283080 0.044 Uiso 0.067(4) 1 calc R U P B 2
 H25F H -0.057548 0.501109 0.254929 0.044 Uiso 0.067(4) 1 calc R U P B 2
 C26A C -0.1026(18) 0.4934(8) 0.1081(11) 0.025(3) Uani 0.067(4) 1 d D U P B 2
 H26C H -0.079812 0.487736 0.067334 0.031 Uiso 0.067(4) 1 calc R U P B 2
 H26D H -0.113573 0.462098 0.126481 0.031 Uiso 0.067(4) 1 calc R U P B 2
 C27A C -0.2108(18) 0.5186(11) 0.0994(14) 0.041(5) Uani 0.067(4) 1 d D U P B
 2
 H27D H -0.207448 0.545022 0.070860 0.061 Uiso 0.067(4) 1 calc R U P B 2
 H27E H -0.227197 0.530854 0.138744 0.061 Uiso 0.067(4) 1 calc R U P B 2
 H27F H -0.268256 0.496491 0.082891 0.061 Uiso 0.067(4) 1 calc R U P B 2
 C39A C 0.5201(16) 0.5296(10) 0.3521(7) 0.032(4) Uani 0.097(4) 1 d D U P A 2
 H39A H 0.484814 0.499486 0.335931 0.038 Uiso 0.097(4) 1 calc R U P A 2
 C40A C 0.6333(14) 0.5115(8) 0.3819(9) 0.038(4) Uani 0.097(4) 1 d D U P A 2
 H40C H 0.673745 0.498538 0.349705 0.045 Uiso 0.097(4) 1 calc R U P A 2
 H40D H 0.675714 0.538639 0.400962 0.045 Uiso 0.097(4) 1 calc R U P A 2
 C41A C 0.6255(18) 0.4743(8) 0.4292(10) 0.049(5) Uani 0.097(4) 1 d D U P A 2
 H41D H 0.564043 0.453143 0.415764 0.073 Uiso 0.097(4) 1 calc R U P A 2
 H41E H 0.613688 0.489324 0.467809 0.073 Uiso 0.097(4) 1 calc R U P A 2
 H41F H 0.693492 0.455959 0.435028 0.073 Uiso 0.097(4) 1 calc R U P A 2
 C42A C 0.532(3) 0.5565(9) 0.2926(8) 0.026(4) Uani 0.097(4) 1 d D U P A 2
 H42C H 0.458475 0.565841 0.272613 0.031 Uiso 0.097(4) 1 calc R U P A 2
 H42D H 0.575087 0.585644 0.302226 0.031 Uiso 0.097(4) 1 calc R U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Si1 N5 1.6926(14) . ?
 Si1 C44 1.8915(17) . ?
 Si1 C45 1.8912(19) . ?
 Si1 C46 1.8794(18) . ?
 Si2 N5 1.6864(14) . ?
 Si2 C47 1.8865(18) . ?
 Si2 C48 1.8804(19) . ?
 Si2 C49 1.8854(19) . ?
 Si3 N6 1.6929(14) . ?
 Si3 C50 1.8770(19) . ?
 Si3 C51 1.886(2) . ?
 Si3 C52 1.878(2) . ?
 Si4 N6 1.6905(14) . ?
 Si4 C53 1.877(2) . ?
 Si4 C54 1.880(2) . ?
 Si4 C55 1.879(2) . ?
 Si5 N7 1.6875(14) . ?
 Si5 C56 1.8849(19) . ?
 Si5 C57 1.889(2) . ?
 Si5 C58 1.883(2) . ?
 Si6 N7 1.6929(14) . ?
 Si6 C59 1.8902(17) . ?
 Si6 C60 1.8798(19) . ?
 Si6 C61 1.8927(19) . ?
 Mg1 O1 1.9694(12) . ?
 Mg1 O2 1.9775(12) . ?
 Mg1 N1 2.0644(13) . ?
 Mg1 N2 2.0536(13) . ?
 Na1 O1 2.2097(12) . ?
 Na1 N5 2.3261(15) . ?
 Na1 C14 2.9707(17) . ?
 Na1 C15 2.7269(17) . ?
 Na1 C16 2.7023(17) . ?
 Na1 C17 2.9261(17) . ?
 Na2 N3 2.4847(14) . ?
 Na2 N5 2.4002(14) . ?
 Na2 N6 2.3874(14) . ?
 Na3 N4 2.4703(14) . ?
 Na3 N6 2.4184(15) . ?
 Na3 N7 2.4084(14) . ?
 Na4 O2 2.2235(12) . ?
 Na4 N7 2.3338(15) . ?
 Na4 C30 2.9857(18) . ?
 Na4 C31 2.7597(17) . ?
 Na4 C32 2.7520(18) . ?
 Na4 C33 2.9786(17) . ?
 O1 N3 1.3609(17) . ?
 O2 N4 1.3627(17) . ?
 N1 C1 1.335(2) . ?
 N1 C12 1.4337(18) . ?
 N2 C3 1.336(2) . ?
 N2 C28 1.4357(18) . ?
 N3 N4 1.2612(19) . ?
 C1 C2 1.409(2) . ?
 C1 C4 1.569(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.409(2) . ?
 C3 C8 1.569(2) . ?
 C4 C5 1.536(2) . ?
 C4 C6 1.533(2) . ?
 C4 C7 1.538(2) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.539(2) . ?
 C8 C10 1.540(2) . ?
 C8 C11 1.539(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.412(2) . ?
 C12 C17 1.417(2) . ?
 C13 C14 1.399(2) . ?
 C13 C18 1.526(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.392(2) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.387(2) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.401(2) . ?
 C17 C23 1.534(2) . ?
 C17 C23A 1.509(15) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.543(2) . ?
 C18 C21 1.544(2) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.525(3) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.511(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C28 C29 1.412(2) . ?
 C28 C33 1.412(2) . ?
 C29 C30 1.403(2) . ?
 C29 C34 1.520(2) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.386(2) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.388(3) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.401(2) . ?
 C33 C39 1.531(3) . ?
 C33 C39A 1.486(12) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.543(2) . ?
 C34 C37 1.544(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.516(2) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.522(3) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C43 H43D 0.9800 . ?
 C43 H43E 0.9800 . ?
 C43 H43F 0.9800 . ?
 C43 C42 1.530(3) . ?
 C43 C42A 1.515(15) . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.545(2) . ?
 C23 C26 1.536(2) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.522(3) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.521(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.550(3) . ?
 C39 C42 1.536(3) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.519(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C23A H23A 1.0000 . ?
 C23A C24A 1.513(14) . ?
 C23A C26A 1.527(14) . ?
 C24A H24C 0.9900 . ?
 C24A H24D 0.9900 . ?
 C24A C25A 1.513(15) . ?
 C25A H25D 0.9800 . ?
 C25A H25E 0.9800 . ?
 C25A H25F 0.9800 . ?
 C26A H26C 0.9900 . ?
 C26A H26D 0.9900 . ?
 C26A C27A 1.502(15) . ?
 C27A H27D 0.9800 . ?
 C27A H27E 0.9800 . ?
 C27A H27F 0.9800 . ?
 C39A H39A 1.0000 . ?
 C39A C40A 1.552(14) . ?
 C39A C42A 1.539(14) . ?
 C40A H40C 0.9900 . ?
 C40A H40D 0.9900 . ?
 C40A C41A 1.494(14) . ?
 C41A H41D 0.9800 . ?
 C41A H41E 0.9800 . ?
 C41A H41F 0.9800 . ?
 C42A H42C 0.9900 . ?
 C42A H42D 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N5 Si1 C44 108.17(7) . . ?
 N5 Si1 C45 113.55(8) . . ?
 N5 Si1 C46 114.50(8) . . ?
 C45 Si1 C44 106.34(8) . . ?
 C46 Si1 C44 107.37(8) . . ?
 C46 Si1 C45 106.47(9) . . ?
 N5 Si2 C47 115.02(8) . . ?
 N5 Si2 C48 114.45(8) . . ?
 N5 Si2 C49 108.32(8) . . ?
 C48 Si2 C47 105.96(9) . . ?
 C48 Si2 C49 107.83(9) . . ?
 C49 Si2 C47 104.62(9) . . ?
 N6 Si3 C50 114.07(8) . . ?
 N6 Si3 C51 114.57(9) . . ?
 N6 Si3 C52 110.16(9) . . ?
 C50 Si3 C51 104.72(11) . . ?
 C50 Si3 C52 106.70(11) . . ?
 C52 Si3 C51 105.99(13) . . ?
 N6 Si4 C53 110.31(10) . . ?
 N6 Si4 C54 115.34(9) . . ?
 N6 Si4 C55 112.99(8) . . ?
 C53 Si4 C54 105.32(12) . . ?
 C53 Si4 C55 105.38(14) . . ?
 C55 Si4 C54 106.76(10) . . ?
 N7 Si5 C56 114.30(8) . . ?
 N7 Si5 C57 114.91(8) . . ?
 N7 Si5 C58 108.60(8) . . ?
 C56 Si5 C57 106.38(9) . . ?
 C58 Si5 C56 108.04(9) . . ?
 C58 Si5 C57 103.94(10) . . ?
 N7 Si6 C59 108.93(7) . . ?
 N7 Si6 C60 114.09(8) . . ?
 N7 Si6 C61 113.78(8) . . ?
 C59 Si6 C61 104.99(8) . . ?
 C60 Si6 C59 107.71(8) . . ?
 C60 Si6 C61 106.79(9) . . ?
 O1 Mg1 O2 77.45(5) . . ?
 O1 Mg1 N1 100.22(5) . . ?
 O1 Mg1 N2 151.90(6) . . ?
 O2 Mg1 N1 153.13(6) . . ?
 O2 Mg1 N2 100.05(5) . . ?
 N2 Mg1 N1 94.10(6) . . ?
 O1 Na1 N5 115.21(5) . . ?
 O1 Na1 C14 99.57(5) . . ?
 O1 Na1 C15 120.45(5) . . ?
 O1 Na1 C16 110.23(5) . . ?
 O1 Na1 C17 81.98(4) . . ?
 N5 Na1 C14 137.89(5) . . ?
 N5 Na1 C15 124.17(5) . . ?
 N5 Na1 C16 127.86(5) . . ?
 N5 Na1 C17 146.62(6) . . ?
 C15 Na1 C14 27.87(5) . . ?
 C15 Na1 C17 50.80(5) . . ?
 C16 Na1 C14 49.93(5) . . ?
 C16 Na1 C15 29.60(5) . . ?
 C16 Na1 C17 28.48(4) . . ?
 C17 Na1 C14 56.97(5) . . ?
 N5 Na2 N3 98.80(5) . . ?
 N6 Na2 N3 103.13(5) . . ?
 N6 Na2 N5 154.86(5) . . ?
 N6 Na3 N4 104.13(5) . . ?
 N7 Na3 N4 97.65(5) . . ?
 N7 Na3 N6 157.01(5) . . ?
 O2 Na4 N7 115.33(5) . . ?
 O2 Na4 C30 99.02(5) . . ?
 O2 Na4 C31 118.81(5) . . ?
 O2 Na4 C32 107.86(5) . . ?
 O2 Na4 C33 80.09(4) . . ?
 N7 Na4 C30 135.53(5) . . ?
 N7 Na4 C31 125.24(5) . . ?
 N7 Na4 C32 132.20(5) . . ?
 N7 Na4 C33 152.39(6) . . ?
 C31 Na4 C30 27.57(5) . . ?
 C31 Na4 C33 49.95(5) . . ?
 C32 Na4 C30 49.31(5) . . ?
 C32 Na4 C31 29.18(5) . . ?
 C32 Na4 C33 27.94(4) . . ?
 C33 Na4 C30 56.18(5) . . ?
 Mg1 O1 Na1 139.95(6) . . ?
 N3 O1 Mg1 115.15(9) . . ?
 N3 O1 Na1 101.06(8) . . ?
 Mg1 O2 Na4 141.29(6) . . ?
 N4 O2 Mg1 114.75(9) . . ?
 N4 O2 Na4 100.15(8) . . ?
 C1 N1 Mg1 123.68(10) . . ?
 C1 N1 C12 124.16(12) . . ?
 C12 N1 Mg1 111.77(9) . . ?
 C3 N2 Mg1 123.72(10) . . ?
 C3 N2 C28 123.53(12) . . ?
 C28 N2 Mg1 111.89(9) . . ?
 O1 N3 Na2 124.06(9) . . ?
 N4 N3 Na2 119.16(10) . . ?
 N4 N3 O1 116.31(12) . . ?
 O2 N4 Na3 127.50(9) . . ?
 N3 N4 Na3 116.00(10) . . ?
 N3 N4 O2 116.34(12) . . ?
 Si1 N5 Na1 107.08(7) . . ?
 Si1 N5 Na2 107.88(6) . . ?
 Si2 N5 Si1 127.51(8) . . ?
 Si2 N5 Na1 104.20(7) . . ?
 Si2 N5 Na2 113.68(7) . . ?
 Na1 N5 Na2 89.17(5) . . ?
 Si3 N6 Na2 105.35(7) . . ?
 Si3 N6 Na3 114.29(7) . . ?
 Si4 N6 Si3 121.71(8) . . ?
 Si4 N6 Na2 114.42(7) . . ?
 Si4 N6 Na3 101.96(6) . . ?
 Na2 N6 Na3 96.43(5) . . ?
 Si5 N7 Si6 126.53(8) . . ?
 Si5 N7 Na3 111.03(7) . . ?
 Si5 N7 Na4 107.76(7) . . ?
 Si6 N7 Na3 109.56(7) . . ?
 Si6 N7 Na4 105.48(7) . . ?
 Na4 N7 Na3 90.07(5) . . ?
 N1 C1 C2 121.52(14) . . ?
 N1 C1 C4 125.67(14) . . ?
 C2 C1 C4 112.67(13) . . ?
 C1 C2 H2 112.9 . . ?
 C3 C2 C1 134.15(15) . . ?
 C3 C2 H2 112.9 . . ?
 N2 C3 C2 121.91(14) . . ?
 N2 C3 C8 125.52(13) . . ?
 C2 C3 C8 112.49(13) . . ?
 C5 C4 C1 105.73(13) . . ?
 C5 C4 C7 106.38(15) . . ?
 C6 C4 C1 112.06(14) . . ?
 C6 C4 C5 109.13(15) . . ?
 C6 C4 C7 106.26(14) . . ?
 C7 C4 C1 116.98(13) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 117.19(13) . . ?
 C9 C8 C10 105.92(14) . . ?
 C9 C8 C11 106.07(13) . . ?
 C10 C8 C3 106.29(13) . . ?
 C11 C8 C3 111.47(14) . . ?
 C11 C8 C10 109.65(15) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C13 C12 N1 119.77(14) . . ?
 C13 C12 C17 121.47(14) . . ?
 C17 C12 N1 118.38(14) . . ?
 C12 C13 C18 121.27(13) . . ?
 C14 C13 C12 118.16(15) . . ?
 C14 C13 C18 120.45(14) . . ?
 Na1 C14 H14 118.6 . . ?
 C13 C14 Na1 86.13(9) . . ?
 C13 C14 H14 119.4 . . ?
 C15 C14 Na1 66.28(9) . . ?
 C15 C14 C13 121.15(15) . . ?
 C15 C14 H14 119.4 . . ?
 Na1 C15 H15 110.1 . . ?
 C14 C15 Na1 85.85(10) . . ?
 C14 C15 H15 120.0 . . ?
 C16 C15 Na1 74.22(9) . . ?
 C16 C15 C14 119.98(14) . . ?
 C16 C15 H15 120.0 . . ?
 Na1 C16 H16 109.8 . . ?
 C15 C16 Na1 76.19(9) . . ?
 C15 C16 H16 119.3 . . ?
 C15 C16 C17 121.39(15) . . ?
 C17 C16 Na1 84.66(9) . . ?
 C17 C16 H16 119.3 . . ?
 C12 C17 Na1 85.96(9) . . ?
 C12 C17 C23 121.70(14) . . ?
 C12 C17 C23A 115.3(9) . . ?
 C16 C17 Na1 66.86(9) . . ?
 C16 C17 C12 117.83(15) . . ?
 C16 C17 C23 120.46(15) . . ?
 C16 C17 C23A 124.5(9) . . ?
 C23 C17 Na1 115.51(11) . . ?
 C23A C17 Na1 132.2(10) . . ?
 C13 C18 H18 106.5 . . ?
 C13 C18 C19 111.88(13) . . ?
 C13 C18 C21 112.94(13) . . ?
 C19 C18 H18 106.5 . . ?
 C19 C18 C21 112.02(14) . . ?
 C21 C18 H18 106.5 . . ?
 C18 C19 H19A 108.8 . . ?
 C18 C19 H19B 108.8 . . ?
 H19A C19 H19B 107.7 . . ?
 C20 C19 C18 113.59(15) . . ?
 C20 C19 H19A 108.8 . . ?
 C20 C19 H19B 108.8 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 108.3 . . ?
 C18 C21 H21B 108.3 . . ?
 H21A C21 H21B 107.4 . . ?
 C22 C21 C18 116.12(14) . . ?
 C22 C21 H21A 108.3 . . ?
 C22 C21 H21B 108.3 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C29 C28 N2 119.94(14) . . ?
 C29 C28 C33 121.32(14) . . ?
 C33 C28 N2 118.48(14) . . ?
 C28 C29 C34 121.17(13) . . ?
 C30 C29 C28 118.16(15) . . ?
 C30 C29 C34 120.54(14) . . ?
 Na4 C30 H30 117.4 . . ?
 C29 C30 Na4 86.43(9) . . ?
 C29 C30 H30 119.4 . . ?
 C31 C30 Na4 67.11(9) . . ?
 C31 C30 C29 121.16(15) . . ?
 C31 C30 H30 119.4 . . ?
 Na4 C31 H31 109.8 . . ?
 C30 C31 Na4 85.32(10) . . ?
 C30 C31 H31 120.0 . . ?
 C30 C31 C32 119.96(15) . . ?
 C32 C31 Na4 75.10(10) . . ?
 C32 C31 H31 120.0 . . ?
 Na4 C32 H32 109.8 . . ?
 C31 C32 Na4 75.72(10) . . ?
 C31 C32 H32 119.4 . . ?
 C31 C32 C33 121.28(15) . . ?
 C33 C32 Na4 85.06(9) . . ?
 C33 C32 H32 119.4 . . ?
 C28 C33 Na4 85.61(9) . . ?
 C28 C33 C39 120.59(15) . . ?
 C28 C33 C39A 129.1(9) . . ?
 C32 C33 Na4 67.00(9) . . ?
 C32 C33 C28 118.11(15) . . ?
 C32 C33 C39 121.29(16) . . ?
 C32 C33 C39A 111.9(10) . . ?
 C39 C33 Na4 117.90(12) . . ?
 C39A C33 Na4 106.3(11) . . ?
 C29 C34 H34 106.5 . . ?
 C29 C34 C35 113.01(13) . . ?
 C29 C34 C37 111.62(13) . . ?
 C35 C34 H34 106.5 . . ?
 C35 C34 C37 112.18(13) . . ?
 C37 C34 H34 106.5 . . ?
 C34 C35 H35A 108.3 . . ?
 C34 C35 H35B 108.3 . . ?
 H35A C35 H35B 107.4 . . ?
 C36 C35 C34 115.90(13) . . ?
 C36 C35 H35A 108.3 . . ?
 C36 C35 H35B 108.3 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 109.0 . . ?
 C34 C37 H37B 109.0 . . ?
 H37A C37 H37B 107.8 . . ?
 C38 C37 C34 113.11(14) . . ?
 C38 C37 H37A 109.0 . . ?
 C38 C37 H37B 109.0 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 H43D C43 H43E 109.5 . . ?
 H43D C43 H43F 109.5 . . ?
 H43E C43 H43F 109.5 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 C42A C43 H43D 109.5 . . ?
 C42A C43 H43E 109.5 . . ?
 C42A C43 H43F 109.5 . . ?
 Si1 C44 H44A 109.5 . . ?
 Si1 C44 H44B 109.5 . . ?
 Si1 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 Si1 C45 H45A 109.5 . . ?
 Si1 C45 H45B 109.5 . . ?
 Si1 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 Si1 C46 H46A 109.5 . . ?
 Si1 C46 H46B 109.5 . . ?
 Si1 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 Si2 C47 H47A 109.5 . . ?
 Si2 C47 H47B 109.5 . . ?
 Si2 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 Si2 C48 H48A 109.5 . . ?
 Si2 C48 H48B 109.5 . . ?
 Si2 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 Si2 C49 H49A 109.5 . . ?
 Si2 C49 H49B 109.5 . . ?
 Si2 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 Si3 C50 H50A 109.5 . . ?
 Si3 C50 H50B 109.5 . . ?
 Si3 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 Si3 C51 H51A 109.5 . . ?
 Si3 C51 H51B 109.5 . . ?
 Si3 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 Si3 C52 H52A 109.5 . . ?
 Si3 C52 H52B 109.5 . . ?
 Si3 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 Si4 C53 H53A 109.5 . . ?
 Si4 C53 H53B 109.5 . . ?
 Si4 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 Si4 C54 H54A 109.5 . . ?
 Si4 C54 H54B 109.5 . . ?
 Si4 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 Si4 C55 H55A 109.5 . . ?
 Si4 C55 H55B 109.5 . . ?
 Si4 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 Si5 C56 H56A 109.5 . . ?
 Si5 C56 H56B 109.5 . . ?
 Si5 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 Si5 C57 H57A 109.5 . . ?
 Si5 C57 H57B 109.5 . . ?
 Si5 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 Si5 C58 H58A 109.5 . . ?
 Si5 C58 H58B 109.5 . . ?
 Si5 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 Si6 C59 H59A 109.5 . . ?
 Si6 C59 H59B 109.5 . . ?
 Si6 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 Si6 C60 H60A 109.5 . . ?
 Si6 C60 H60B 109.5 . . ?
 Si6 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 Si6 C61 H61A 109.5 . . ?
 Si6 C61 H61B 109.5 . . ?
 Si6 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C17 C23 H23 107.0 . . ?
 C17 C23 C24 111.62(14) . . ?
 C17 C23 C26 114.53(14) . . ?
 C24 C23 H23 107.0 . . ?
 C26 C23 H23 107.0 . . ?
 C26 C23 C24 109.20(16) . . ?
 C23 C24 H24A 108.8 . . ?
 C23 C24 H24B 108.8 . . ?
 H24A C24 H24B 107.7 . . ?
 C25 C24 C23 113.60(16) . . ?
 C25 C24 H24A 108.8 . . ?
 C25 C24 H24B 108.8 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 108.6 . . ?
 C23 C26 H26B 108.6 . . ?
 H26A C26 H26B 107.6 . . ?
 C27 C26 C23 114.48(16) . . ?
 C27 C26 H26A 108.6 . . ?
 C27 C26 H26B 108.6 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C33 C39 H39 106.5 . . ?
 C33 C39 C40 114.06(16) . . ?
 C33 C39 C42 109.97(18) . . ?
 C40 C39 H39 106.5 . . ?
 C42 C39 H39 106.5 . . ?
 C42 C39 C40 112.86(19) . . ?
 C39 C40 H40A 107.8 . . ?
 C39 C40 H40B 107.8 . . ?
 H40A C40 H40B 107.1 . . ?
 C41 C40 C39 118.00(19) . . ?
 C41 C40 H40A 107.8 . . ?
 C41 C40 H40B 107.8 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C43 C42 C39 112.9(2) . . ?
 C43 C42 H42A 109.0 . . ?
 C43 C42 H42B 109.0 . . ?
 C39 C42 H42A 109.0 . . ?
 C39 C42 H42B 109.0 . . ?
 H42A C42 H42B 107.8 . . ?
 C17 C23A H23A 110.9 . . ?
 C17 C23A C24A 94.0(16) . . ?
 C17 C23A C26A 116.0(17) . . ?
 C24A C23A H23A 110.9 . . ?
 C24A C23A C26A 113.2(13) . . ?
 C26A C23A H23A 110.9 . . ?
 C23A C24A H24C 108.3 . . ?
 C23A C24A H24D 108.3 . . ?
 C23A C24A C25A 115.8(15) . . ?
 H24C C24A H24D 107.4 . . ?
 C25A C24A H24C 108.3 . . ?
 C25A C24A H24D 108.3 . . ?
 C24A C25A H25D 109.5 . . ?
 C24A C25A H25E 109.5 . . ?
 C24A C25A H25F 109.5 . . ?
 H25D C25A H25E 109.5 . . ?
 H25D C25A H25F 109.5 . . ?
 H25E C25A H25F 109.5 . . ?
 C23A C26A H26C 108.1 . . ?
 C23A C26A H26D 108.1 . . ?
 H26C C26A H26D 107.3 . . ?
 C27A C26A C23A 116.8(13) . . ?
 C27A C26A H26C 108.1 . . ?
 C27A C26A H26D 108.1 . . ?
 C26A C27A H27D 109.5 . . ?
 C26A C27A H27E 109.5 . . ?
 C26A C27A H27F 109.5 . . ?
 H27D C27A H27E 109.5 . . ?
 H27D C27A H27F 109.5 . . ?
 H27E C27A H27F 109.5 . . ?
 C33 C39A H39A 101.5 . . ?
 C33 C39A C40A 119.2(13) . . ?
 C33 C39A C42A 118.8(13) . . ?
 C40A C39A H39A 101.5 . . ?
 C42A C39A H39A 101.5 . . ?
 C42A C39A C40A 110.4(13) . . ?
 C39A C40A H40C 108.9 . . ?
 C39A C40A H40D 108.9 . . ?
 H40C C40A H40D 107.8 . . ?
 C41A C40A C39A 113.2(13) . . ?
 C41A C40A H40C 108.9 . . ?
 C41A C40A H40D 108.9 . . ?
 C40A C41A H41D 109.5 . . ?
 C40A C41A H41E 109.5 . . ?
 C40A C41A H41F 109.5 . . ?
 H41D C41A H41E 109.5 . . ?
 H41D C41A H41F 109.5 . . ?
 H41E C41A H41F 109.5 . . ?
 C43 C42A C39A 110.9(12) . . ?
 C43 C42A H42C 109.5 . . ?
 C43 C42A H42D 109.5 . . ?
 C39A C42A H42C 109.5 . . ?
 C39A C42A H42D 109.5 . . ?
 H42C C42A H42D 108.1 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Mg1 O1 N3 Na2 -171.50(6) . . . . ?
 Mg1 O1 N3 N4 0.48(17) . . . . ?
 Mg1 O2 N4 Na3 -175.75(6) . . . . ?
 Mg1 O2 N4 N3 -0.47(17) . . . . ?
 Mg1 N1 C1 C2 10.1(2) . . . . ?
 Mg1 N1 C1 C4 -165.39(12) . . . . ?
 Mg1 N1 C12 C13 77.54(15) . . . . ?
 Mg1 N1 C12 C17 -95.49(14) . . . . ?
 Mg1 N2 C3 C2 7.9(2) . . . . ?
 Mg1 N2 C3 C8 -168.64(12) . . . . ?
 Mg1 N2 C28 C29 80.10(15) . . . . ?
 Mg1 N2 C28 C33 -94.07(14) . . . . ?
 Na1 O1 N3 Na2 26.06(11) . . . . ?
 Na1 O1 N3 N4 -161.96(12) . . . . ?
 Na1 C14 C15 C16 -69.10(14) . . . . ?
 Na1 C15 C16 C17 -74.80(14) . . . . ?
 Na1 C16 C17 C12 -71.80(13) . . . . ?
 Na1 C16 C17 C23 106.98(14) . . . . ?
 Na1 C16 C17 C23A 126.3(12) . . . . ?
 Na1 C17 C23 C24 -21.37(18) . . . . ?
 Na1 C17 C23 C26 103.37(15) . . . . ?
 Na1 C17 C23A C24A -3.8(19) . . . . ?
 Na1 C17 C23A C26A 114.4(15) . . . . ?
 Na2 N3 N4 Na3 -11.78(15) . . . . ?
 Na2 N3 N4 O2 172.39(9) . . . . ?
 Na4 O2 N4 Na3 21.41(12) . . . . ?
 Na4 O2 N4 N3 -163.31(12) . . . . ?
 Na4 C30 C31 C32 -69.82(14) . . . . ?
 Na4 C31 C32 C33 -75.02(15) . . . . ?
 Na4 C32 C33 C28 -71.27(14) . . . . ?
 Na4 C32 C33 C39 109.68(15) . . . . ?
 Na4 C32 C33 C39A 99.1(10) . . . . ?
 Na4 C33 C39 C40 120.81(16) . . . . ?
 Na4 C33 C39 C42 -7.1(2) . . . . ?
 Na4 C33 C39A C40A 105.1(18) . . . . ?
 Na4 C33 C39A C42A -35(2) . . . . ?
 O1 N3 N4 Na3 175.83(9) . . . . ?
 O1 N3 N4 O2 0.0(2) . . . . ?
 N1 C1 C2 C3 -6.2(3) . . . . ?
 N1 C1 C4 C5 108.30(18) . . . . ?
 N1 C1 C4 C6 -132.92(17) . . . . ?
 N1 C1 C4 C7 -9.9(2) . . . . ?
 N1 C12 C13 C14 -173.23(13) . . . . ?
 N1 C12 C13 C18 10.7(2) . . . . ?
 N1 C12 C17 Na1 113.18(12) . . . . ?
 N1 C12 C17 C16 174.31(13) . . . . ?
 N1 C12 C17 C23 -4.5(2) . . . . ?
 N1 C12 C17 C23A -22.2(10) . . . . ?
 N2 C3 C8 C9 -3.6(2) . . . . ?
 N2 C3 C8 C10 114.48(18) . . . . ?
 N2 C3 C8 C11 -126.08(17) . . . . ?
 N2 C28 C29 C30 -174.02(13) . . . . ?
 N2 C28 C29 C34 10.1(2) . . . . ?
 N2 C28 C33 Na4 114.18(12) . . . . ?
 N2 C28 C33 C32 175.14(14) . . . . ?
 N2 C28 C33 C39 -5.8(2) . . . . ?
 N2 C28 C33 C39A 6.6(13) . . . . ?
 C1 N1 C12 C13 -109.51(18) . . . . ?
 C1 N1 C12 C17 77.5(2) . . . . ?
 C1 C2 C3 N2 -4.0(3) . . . . ?
 C1 C2 C3 C8 172.95(18) . . . . ?
 C2 C1 C4 C5 -67.51(18) . . . . ?
 C2 C1 C4 C6 51.27(19) . . . . ?
 C2 C1 C4 C7 174.32(15) . . . . ?
 C2 C3 C8 C9 179.52(15) . . . . ?
 C2 C3 C8 C10 -62.35(18) . . . . ?
 C2 C3 C8 C11 57.08(18) . . . . ?
 C3 N2 C28 C29 -110.16(18) . . . . ?
 C3 N2 C28 C33 75.7(2) . . . . ?
 C4 C1 C2 C3 169.81(18) . . . . ?
 C12 N1 C1 C2 -162.05(15) . . . . ?
 C12 N1 C1 C4 22.5(2) . . . . ?
 C12 C13 C14 Na1 58.76(13) . . . . ?
 C12 C13 C14 C15 -0.4(2) . . . . ?
 C12 C13 C18 C19 134.75(16) . . . . ?
 C12 C13 C18 C21 -97.75(17) . . . . ?
 C12 C17 C23 C24 80.3(2) . . . . ?
 C12 C17 C23 C26 -154.92(15) . . . . ?
 C12 C17 C23A C24A 105.0(13) . . . . ?
 C12 C17 C23A C26A -136.7(12) . . . . ?
 C13 C12 C17 Na1 -59.73(14) . . . . ?
 C13 C12 C17 C16 1.4(2) . . . . ?
 C13 C12 C17 C23 -177.37(15) . . . . ?
 C13 C12 C17 C23A 164.9(10) . . . . ?
 C13 C14 C15 Na1 69.41(15) . . . . ?
 C13 C14 C15 C16 0.3(2) . . . . ?
 C13 C18 C19 C20 -170.48(16) . . . . ?
 C13 C18 C21 C22 -66.33(19) . . . . ?
 C14 C13 C18 C19 -41.3(2) . . . . ?
 C14 C13 C18 C21 86.22(18) . . . . ?
 C14 C15 C16 Na1 75.53(14) . . . . ?
 C14 C15 C16 C17 0.7(2) . . . . ?
 C15 C16 C17 Na1 70.25(14) . . . . ?
 C15 C16 C17 C12 -1.6(2) . . . . ?
 C15 C16 C17 C23 177.23(15) . . . . ?
 C15 C16 C17 C23A -163.4(12) . . . . ?
 C16 C17 C23 C24 -98.39(18) . . . . ?
 C16 C17 C23 C26 26.3(2) . . . . ?
 C16 C17 C23A C24A -92.7(15) . . . . ?
 C16 C17 C23A C26A 26(2) . . . . ?
 C17 C12 C13 C14 -0.4(2) . . . . ?
 C17 C12 C13 C18 -176.54(14) . . . . ?
 C17 C23 C24 C25 -157.89(19) . . . . ?
 C17 C23 C26 C27 62.3(2) . . . . ?
 C17 C23A C24A C25A -162(3) . . . . ?
 C17 C23A C26A C27A -84(3) . . . . ?
 C18 C13 C14 Na1 -125.09(13) . . . . ?
 C18 C13 C14 C15 175.70(14) . . . . ?
 C19 C18 C21 C22 61.1(2) . . . . ?
 C21 C18 C19 C20 61.5(2) . . . . ?
 C28 N2 C3 C2 -160.62(15) . . . . ?
 C28 N2 C3 C8 22.8(2) . . . . ?
 C28 C29 C30 Na4 59.60(13) . . . . ?
 C28 C29 C30 C31 -0.8(2) . . . . ?
 C28 C29 C34 C35 -95.34(17) . . . . ?
 C28 C29 C34 C37 137.12(15) . . . . ?
 C28 C33 C39 C40 -136.93(18) . . . . ?
 C28 C33 C39 C42 95.1(2) . . . . ?
 C28 C33 C39A C40A -157.1(14) . . . . ?
 C28 C33 C39A C42A 63(3) . . . . ?
 C29 C28 C33 Na4 -59.91(14) . . . . ?
 C29 C28 C33 C32 1.1(2) . . . . ?
 C29 C28 C33 C39 -179.89(16) . . . . ?
 C29 C28 C33 C39A -167.4(13) . . . . ?
 C29 C30 C31 Na4 70.46(15) . . . . ?
 C29 C30 C31 C32 0.6(2) . . . . ?
 C29 C34 C35 C36 -63.03(19) . . . . ?
 C29 C34 C37 C38 -166.07(15) . . . . ?
 C30 C29 C34 C35 88.93(17) . . . . ?
 C30 C29 C34 C37 -38.6(2) . . . . ?
 C30 C31 C32 Na4 75.48(15) . . . . ?
 C30 C31 C32 C33 0.5(3) . . . . ?
 C31 C32 C33 Na4 69.99(15) . . . . ?
 C31 C32 C33 C28 -1.3(2) . . . . ?
 C31 C32 C33 C39 179.67(16) . . . . ?
 C31 C32 C33 C39A 169.1(10) . . . . ?
 C32 C33 C39 C40 42.1(3) . . . . ?
 C32 C33 C39 C42 -85.9(2) . . . . ?
 C32 C33 C39A C40A 34(2) . . . . ?
 C32 C33 C39A C42A -106(2) . . . . ?
 C33 C28 C29 C30 0.0(2) . . . . ?
 C33 C28 C29 C34 -175.85(14) . . . . ?
 C33 C39 C40 C41 -90.6(2) . . . . ?
 C33 C39 C42 C43 -164.5(2) . . . . ?
 C33 C39A C40A C41A 53(3) . . . . ?
 C33 C39A C42A C43 -162(2) . . . . ?
 C34 C29 C30 Na4 -124.54(13) . . . . ?
 C34 C29 C30 C31 175.01(15) . . . . ?
 C35 C34 C37 C38 65.94(19) . . . . ?
 C37 C34 C35 C36 64.22(19) . . . . ?
 C44 Si1 N5 Si2 -177.87(10) . . . . ?
 C44 Si1 N5 Na1 58.12(9) . . . . ?
 C44 Si1 N5 Na2 -36.65(9) . . . . ?
 C45 Si1 N5 Si2 64.36(13) . . . . ?
 C45 Si1 N5 Na1 -59.65(9) . . . . ?
 C45 Si1 N5 Na2 -154.42(8) . . . . ?
 C46 Si1 N5 Si2 -58.21(13) . . . . ?
 C46 Si1 N5 Na1 177.78(7) . . . . ?
 C46 Si1 N5 Na2 83.01(9) . . . . ?
 C47 Si2 N5 Si1 -55.14(13) . . . . ?
 C47 Si2 N5 Na1 70.04(9) . . . . ?
 C47 Si2 N5 Na2 165.48(8) . . . . ?
 C48 Si2 N5 Si1 67.92(13) . . . . ?
 C48 Si2 N5 Na1 -166.90(8) . . . . ?
 C48 Si2 N5 Na2 -71.47(10) . . . . ?
 C49 Si2 N5 Si1 -171.76(11) . . . . ?
 C49 Si2 N5 Na1 -46.58(9) . . . . ?
 C49 Si2 N5 Na2 48.86(10) . . . . ?
 C50 Si3 N6 Si4 39.33(13) . . . . ?
 C50 Si3 N6 Na2 -93.02(10) . . . . ?
 C50 Si3 N6 Na3 162.42(9) . . . . ?
 C51 Si3 N6 Si4 -81.35(13) . . . . ?
 C51 Si3 N6 Na2 146.30(10) . . . . ?
 C51 Si3 N6 Na3 41.75(12) . . . . ?
 C52 Si3 N6 Si4 159.27(12) . . . . ?
 C52 Si3 N6 Na2 26.93(11) . . . . ?
 C52 Si3 N6 Na3 -77.63(11) . . . . ?
 C53 Si4 N6 Si3 164.47(13) . . . . ?
 C53 Si4 N6 Na2 -67.04(13) . . . . ?
 C53 Si4 N6 Na3 35.78(13) . . . . ?
 C54 Si4 N6 Si3 -76.38(12) . . . . ?
 C54 Si4 N6 Na2 52.11(11) . . . . ?
 C54 Si4 N6 Na3 154.93(8) . . . . ?
 C55 Si4 N6 Si3 46.82(13) . . . . ?
 C55 Si4 N6 Na2 175.31(10) . . . . ?
 C55 Si4 N6 Na3 -81.87(10) . . . . ?
 C56 Si5 N7 Si6 65.38(13) . . . . ?
 C56 Si5 N7 Na3 -71.59(10) . . . . ?
 C56 Si5 N7 Na4 -168.75(8) . . . . ?
 C57 Si5 N7 Si6 -58.04(13) . . . . ?
 C57 Si5 N7 Na3 164.98(8) . . . . ?
 C57 Si5 N7 Na4 67.83(10) . . . . ?
 C58 Si5 N7 Si6 -173.92(11) . . . . ?
 C58 Si5 N7 Na3 49.10(10) . . . . ?
 C58 Si5 N7 Na4 -48.05(10) . . . . ?
 C59 Si6 N7 Si5 -178.57(10) . . . . ?
 C59 Si6 N7 Na3 -41.09(9) . . . . ?
 C59 Si6 N7 Na4 54.63(9) . . . . ?
 C60 Si6 N7 Si5 -58.19(13) . . . . ?
 C60 Si6 N7 Na3 79.28(9) . . . . ?
 C60 Si6 N7 Na4 175.01(7) . . . . ?
 C61 Si6 N7 Si5 64.69(13) . . . . ?
 C61 Si6 N7 Na3 -157.84(8) . . . . ?
 C61 Si6 N7 Na4 -62.11(9) . . . . ?
 C24 C23 C26 C27 -171.71(16) . . . . ?
 C26 C23 C24 C25 74.5(2) . . . . ?
 C40 C39 C42 C43 66.9(3) . . . . ?
 C42 C39 C40 C41 35.9(3) . . . . ?
 C24A C23A C26A C27A 23(3) . . . . ?
 C26A C23A C24A C25A 77(3) . . . . ?
 C40A C39A C42A C43 55(3) . . . . ?
 C42A C39A C40A C41A -164(2) . . . . ?

_olex2_date_sample_data_collection  2023-01-09
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.382
_oxdiff_exptl_absorpt_empirical_full_min  0.758

#===END

data_hasj240220a
_audit_creation_date               2024-07-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Langer, J.' jens.langer@fau.de
;
Friedrich-Alexander University Erlangen
Chemistry and Pharmacy
Egerlandstr. 1
Erlangen
91058
Germany
;

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C47 H77 N2 Na O'
_chemical_formula_sum              'C47 H77 N2 Na O'
_chemical_formula_weight           709.09
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C47 H77 N2 Na O'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     10.35370(10)
_cell_length_b                     19.5644(2)
_cell_length_c                     21.7614(2)
_cell_angle_alpha                  90
_cell_angle_beta                   96.9200(10)
_cell_angle_gamma                  90
_cell_volume                       4375.96(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9340
_cell_measurement_temperature      99.97(11)
_cell_measurement_theta_max        72.5350
_cell_measurement_theta_min        4.6480
_shelx_estimated_absorpt_T_max     0.904
_shelx_estimated_absorpt_T_min     0.812
_exptl_absorpt_coefficient_mu      0.554
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.582
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.076
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1568
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -2 11 6 0.0976
 -7 -1 4 0.1502
 -1 -12 -4 0.1015
 4 -9 -7 0.1176
 6 -1 -5 0.1637
 3 12 -3 0.1852
 -3 -4 -11 0.1107
 -1 7 -12 0.0938
 2 -4 13 0.0906
 -1 -10 9 0.0960
 0 4 13 0.0980
 -4 -5 12 0.1153
 -2 -9 -9 0.0960
 1 -3 -14 0.1100
 2 1 -14 0.1307
 -2 9 10 0.0931
 -6 -2 9 0.1383
 -2 12 1 0.0937
 6 -7 1 0.1030
 -7 0 -2 0.1420
 -5 7 -1 0.1252
 -1 12 -6 0.1020
 -3 7 -9 0.1126
 -5 0 -9 0.1212
 -1 -1 -13 0.0725
 0 4 -13 0.0902
 4 -9 3 0.0996
 -1 -4 13 0.0914

_exptl_crystal_size_max            0.393
_exptl_crystal_size_mid            0.219
_exptl_crystal_size_min            0.185
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -1.5913 11.2361 6.0000 -0.0191 -0.7098 -0.7041
 -6.6005 -0.7248 4.2200 -0.0213 -0.8619 0.5066
 -1.0820 -11.7890 -4.4041 0.0108 0.3721 0.9281
 4.0686 -8.7384 -6.6120 0.0244 0.9354 0.3528
 6.4858 -1.3129 -5.0310 0.0234 0.9360 -0.3512
 2.5711 11.5211 -3.1875 0.4185 -0.0116 -0.9082
 -3.2523 -3.7305 -10.7181 0.7378 -0.0181 0.6748
 -0.5492 6.6755 -11.7480 0.9784 -0.0252 -0.2054
 1.5887 -3.6115 12.6274 -0.9954 0.0253 -0.0921
 -0.7912 -9.6162 9.2393 -0.8382 0.0220 0.5449
 -0.4451 4.3639 13.2261 -0.7307 -0.5034 -0.4613
 -3.5156 -4.9945 11.5071 -0.7464 -0.5133 0.4236
 -1.6272 -8.5463 -9.3606 0.4484 0.3095 0.8386
 0.9717 -3.0769 -13.6800 0.7738 0.5330 0.3423
 2.3606 0.8220 -13.6901 0.8235 0.5668 -0.0235
 -1.6159 8.8004 9.9087 -0.3418 -0.7189 -0.6052
 -5.6603 -1.8620 8.7202 -0.3876 -0.8132 0.4342
 -1.7142 12.2744 0.8889 0.3504 -0.6434 -0.6807
 5.5554 -6.8488 0.8724 -0.4777 0.8785 -0.0090
 -6.5019 0.3521 -1.8945 0.4060 -0.7474 0.5260
 -5.4011 7.3103 -0.7739 0.4775 -0.8779 -0.0351
 -0.5627 11.5790 -5.5371 0.7055 -0.3353 -0.6244
 -3.2037 7.1383 -8.6811 0.9005 -0.4287 -0.0729
 -4.7267 0.1288 -8.7653 0.7772 -0.3705 0.5087
 -1.4933 -1.2858 -13.2060 0.8949 0.1660 0.4142
 0.0315 3.7244 -13.4160 0.9826 0.1828 -0.0320
 4.2059 -9.1451 3.1631 -0.6349 0.7428 0.2124
 -1.1021 -4.4831 13.2020 -0.9446 -0.2803 0.1705

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0207
_diffrn_reflns_av_unetI/netI       0.0275
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.969
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         8
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              16123
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.969
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.578
_diffrn_reflns_theta_min           4.093
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        99.97(11)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    2.00    --  -41.40  57.00  90.00  101
  2  ω    -85.00  -7.00   1.00    2.00    --  -41.40 125.00 -90.00   78
  3  ω    134.00 178.00   1.00    8.00    --  104.66  30.00 -30.00   44
  4  ω    140.00 176.00   1.00    8.00    --  104.66  77.00   0.00   36
  5  ω     32.00 134.00   1.00    8.00    --  104.66 -61.00 150.00  102
  6  ω     82.00 109.00   1.00    8.00    --  104.66  30.00 -30.00   27
  7  ω    118.00 177.00   1.00    8.00    --  104.66  77.00 -90.00   59
  8  ω     78.00 176.00   1.00    8.00    --  104.66  30.00   0.00   98
  9  ω     44.00  94.00   1.00    8.00    --  104.66-125.00 150.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0418066000
_diffrn_orient_matrix_UB_12        0.0274712000
_diffrn_orient_matrix_UB_13        -0.0657142000
_diffrn_orient_matrix_UB_21        0.1197432000
_diffrn_orient_matrix_UB_22        -0.0340399000
_diffrn_orient_matrix_UB_23        -0.0227974000
_diffrn_orient_matrix_UB_31        -0.0797831000
_diffrn_orient_matrix_UB_32        -0.0654387000
_diffrn_orient_matrix_UB_33        -0.0159692000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7571
_reflns_number_total               8426
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction          'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.254
_refine_diff_density_min           -0.189
_refine_diff_density_rms           0.034
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       520
_refine_ls_number_reflns           8426
_refine_ls_number_restraints       224
_refine_ls_R_factor_all            0.0412
_refine_ls_R_factor_gt             0.0367
_refine_ls_restrained_S_all        1.014
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0413P)²+1.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0916
_refine_ls_wR_factor_ref           0.0950
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Na1-O1 \\sim Na1-O1A
 with sigma of 0.02
 O1A-C47A \\sim O1-C47 \\sim O1-C44 \\sim O1A-C44A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A \\sim C45-C44 \\sim C45A-C44A
 with sigma of 0.02
 C45A-C46A \\sim C46-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim O1A \\sim C44A \\sim C45A
\\sim C46A \\sim C47A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O1, C44, C45, C46, C47, O1A, C44A, C45A, C46A, C47A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O1A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=1-FVAR(1)
 Sof(O1)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B), C35(H35A,
 H35B), C37(H37A,H37B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C44A(H44C,H44D), C45A(H45C,
 H45D), C46A(H46C,H46D), C47A(H47C,H47D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Na1 Na 0.62385(4) 0.25973(2) 0.33151(2) 0.02477(11) Uani 1 1 d D . . . .
 N1 N 0.75639(8) 0.25826(4) 0.42324(4) 0.01675(18) Uani 1 1 d . . . . .
 N2 N 0.67460(8) 0.37290(4) 0.32941(4) 0.01692(18) Uani 1 1 d . . . . .
 C1 C 0.82402(10) 0.30993(5) 0.44905(5) 0.0163(2) Uani 1 1 d . . . . .
 C2 C 0.83040(10) 0.37445(5) 0.42010(5) 0.0181(2) Uani 1 1 d . . . . .
 H2 H 0.893808 0.403704 0.441549 0.022 Uiso 1 1 calc R U . . .
 C3 C 0.76394(10) 0.40542(5) 0.36650(5) 0.0160(2) Uani 1 1 d . . . . .
 C4 C 0.91117(11) 0.30710(6) 0.51319(5) 0.0215(2) Uani 1 1 d . . . . .
 C5 C 0.90173(13) 0.24138(6) 0.55090(5) 0.0285(3) Uani 1 1 d . . . . .
 H5A H 0.812895 0.236272 0.561508 0.043 Uiso 1 1 calc R U . . .
 H5B H 0.962688 0.243910 0.588948 0.043 Uiso 1 1 calc R U . . .
 H5C H 0.923581 0.201984 0.526323 0.043 Uiso 1 1 calc R U . . .
 C6 C 1.05380(12) 0.31437(7) 0.50100(6) 0.0310(3) Uani 1 1 d . . . . .
 H6A H 1.074878 0.278267 0.472623 0.046 Uiso 1 1 calc R U . . .
 H6B H 1.110872 0.310349 0.540163 0.046 Uiso 1 1 calc R U . . .
 H6C H 1.066528 0.359141 0.482437 0.046 Uiso 1 1 calc R U . . .
 C7 C 0.87550(14) 0.36590(6) 0.55483(5) 0.0326(3) Uani 1 1 d . . . . .
 H7A H 0.890426 0.409706 0.535016 0.049 Uiso 1 1 calc R U . . .
 H7B H 0.929703 0.363296 0.594914 0.049 Uiso 1 1 calc R U . . .
 H7C H 0.783613 0.362198 0.561121 0.049 Uiso 1 1 calc R U . . .
 C8 C 0.80707(10) 0.48174(5) 0.35954(5) 0.0193(2) Uani 1 1 d . . . . .
 C9 C 0.95463(11) 0.48447(6) 0.35548(5) 0.0238(2) Uani 1 1 d . . . . .
 H9A H 1.001770 0.467171 0.394105 0.036 Uiso 1 1 calc R U . . .
 H9B H 0.980717 0.531812 0.348944 0.036 Uiso 1 1 calc R U . . .
 H9C H 0.975200 0.456151 0.320801 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.77799(12) 0.52277(6) 0.41680(5) 0.0261(2) Uani 1 1 d . . . . .
 H10A H 0.685441 0.518659 0.421676 0.039 Uiso 1 1 calc R U . . .
 H10B H 0.799664 0.570982 0.411348 0.039 Uiso 1 1 calc R U . . .
 H10C H 0.830380 0.504760 0.453767 0.039 Uiso 1 1 calc R U . . .
 C11 C 0.74076(12) 0.51973(6) 0.30261(5) 0.0239(2) Uani 1 1 d . . . . .
 H11A H 0.764119 0.497938 0.264927 0.036 Uiso 1 1 calc R U . . .
 H11B H 0.769646 0.567469 0.303893 0.036 Uiso 1 1 calc R U . . .
 H11C H 0.646170 0.518061 0.302633 0.036 Uiso 1 1 calc R U . . .
 C12 C 0.72881(10) 0.19436(5) 0.44863(5) 0.0173(2) Uani 1 1 d . . . . .
 C13 C 0.79438(10) 0.13499(5) 0.43179(5) 0.0182(2) Uani 1 1 d . . . . .
 C14 C 0.75158(11) 0.07111(6) 0.44919(5) 0.0224(2) Uani 1 1 d . . . . .
 H14 H 0.793417 0.031149 0.436606 0.027 Uiso 1 1 calc R U . . .
 C15 C 0.64935(12) 0.06456(6) 0.48444(6) 0.0264(2) Uani 1 1 d . . . . .
 H15 H 0.622274 0.020628 0.496379 0.032 Uiso 1 1 calc R U . . .
 C16 C 0.58713(12) 0.12269(6) 0.50208(5) 0.0257(2) Uani 1 1 d . . . . .
 H16 H 0.518239 0.118174 0.526947 0.031 Uiso 1 1 calc R U . . .
 C17 C 0.62317(11) 0.18772(6) 0.48421(5) 0.0211(2) Uani 1 1 d . . . . .
 C18 C 0.91061(10) 0.14014(5) 0.39534(5) 0.0185(2) Uani 1 1 d . . . . .
 H18 H 0.946896 0.187389 0.401103 0.022 Uiso 1 1 calc R U . . .
 C19 C 0.86611(11) 0.13011(6) 0.32589(5) 0.0221(2) Uani 1 1 d . . . . .
 H19A H 0.828192 0.083824 0.319566 0.027 Uiso 1 1 calc R U . . .
 H19B H 0.796507 0.163587 0.312786 0.027 Uiso 1 1 calc R U . . .
 C20 C 0.97409(12) 0.13828(7) 0.28447(5) 0.0272(2) Uani 1 1 d . . . . .
 H20A H 0.935850 0.140093 0.241060 0.041 Uiso 1 1 calc R U . . .
 H20B H 1.033766 0.099327 0.290560 0.041 Uiso 1 1 calc R U . . .
 H20C H 1.021984 0.180675 0.295210 0.041 Uiso 1 1 calc R U . . .
 C21 C 1.02052(11) 0.08944(6) 0.41695(5) 0.0244(2) Uani 1 1 d . . . . .
 H21A H 0.989353 0.042605 0.406215 0.029 Uiso 1 1 calc R U . . .
 H21B H 1.094877 0.098745 0.393531 0.029 Uiso 1 1 calc R U . . .
 C22 C 1.06915(12) 0.09149(7) 0.48582(6) 0.0305(3) Uani 1 1 d . . . . .
 H22A H 1.142812 0.060105 0.494639 0.046 Uiso 1 1 calc R U . . .
 H22B H 0.998878 0.077655 0.509574 0.046 Uiso 1 1 calc R U . . .
 H22C H 1.097039 0.138044 0.497570 0.046 Uiso 1 1 calc R U . . .
 C23 C 0.55062(12) 0.25094(6) 0.50170(6) 0.0263(2) Uani 1 1 d . . . . .
 H23 H 0.609302 0.290624 0.496668 0.032 Uiso 1 1 calc R U . . .
 C24 C 0.42760(13) 0.26276(7) 0.45595(7) 0.0347(3) Uani 1 1 d . . . . .
 H24A H 0.389649 0.307376 0.465579 0.042 Uiso 1 1 calc R U . . .
 H24B H 0.453509 0.265957 0.413717 0.042 Uiso 1 1 calc R U . . .
 C25 C 0.32280(14) 0.20861(8) 0.45571(8) 0.0433(3) Uani 1 1 d . . . . .
 H25A H 0.249126 0.220589 0.425004 0.065 Uiso 1 1 calc R U . . .
 H25B H 0.293473 0.206016 0.496812 0.065 Uiso 1 1 calc R U . . .
 H25C H 0.358063 0.164226 0.445144 0.065 Uiso 1 1 calc R U . . .
 C26 C 0.52491(14) 0.25137(7) 0.56973(6) 0.0351(3) Uani 1 1 d . . . . .
 H26A H 0.457577 0.216838 0.575572 0.042 Uiso 1 1 calc R U . . .
 H26B H 0.605637 0.238213 0.596168 0.042 Uiso 1 1 calc R U . . .
 C27 C 0.47989(19) 0.32108(8) 0.59049(8) 0.0525(4) Uani 1 1 d . . . . .
 H27A H 0.394475 0.331817 0.568066 0.079 Uiso 1 1 calc R U . . .
 H27B H 0.542746 0.356125 0.581688 0.079 Uiso 1 1 calc R U . . .
 H27C H 0.473554 0.320031 0.635055 0.079 Uiso 1 1 calc R U . . .
 C28 C 0.60059(10) 0.39345(5) 0.27394(5) 0.0175(2) Uani 1 1 d . . . . .
 C29 C 0.65375(11) 0.39130(5) 0.21686(5) 0.0197(2) Uani 1 1 d . . . . .
 C30 C 0.57310(12) 0.40378(6) 0.16213(5) 0.0248(2) Uani 1 1 d . . . . .
 H30 H 0.608747 0.402504 0.123914 0.030 Uiso 1 1 calc R U . . .
 C31 C 0.44181(12) 0.41806(6) 0.16208(6) 0.0283(3) Uani 1 1 d . . . . .
 H31 H 0.388528 0.427310 0.124339 0.034 Uiso 1 1 calc R U . . .
 C32 C 0.38956(11) 0.41865(6) 0.21749(6) 0.0260(2) Uani 1 1 d . . . . .
 H32 H 0.299643 0.428410 0.217342 0.031 Uiso 1 1 calc R U . . .
 C33 C 0.46520(11) 0.40530(5) 0.27379(5) 0.0206(2) Uani 1 1 d . . . . .
 C34 C 0.79690(11) 0.37397(6) 0.21541(5) 0.0205(2) Uani 1 1 d . . . . .
 H34 H 0.844474 0.393545 0.254148 0.025 Uiso 1 1 calc R U . . .
 C35 C 0.82077(11) 0.29598(6) 0.21874(6) 0.0255(2) Uani 1 1 d . . . . .
 H35A H 0.912040 0.286938 0.211928 0.031 Uiso 1 1 calc R U . . .
 H35B H 0.809697 0.280007 0.260960 0.031 Uiso 1 1 calc R U . . .
 C36 C 0.73158(13) 0.25445(7) 0.17230(7) 0.0348(3) Uani 1 1 d . . . . .
 H36A H 0.741991 0.269561 0.130248 0.052 Uiso 1 1 calc R U . . .
 H36B H 0.641060 0.261083 0.179938 0.052 Uiso 1 1 calc R U . . .
 H36C H 0.754183 0.205911 0.176778 0.052 Uiso 1 1 calc R U . . .
 C37 C 0.85553(11) 0.40792(6) 0.16146(5) 0.0249(2) Uani 1 1 d . . . . .
 H37A H 0.828207 0.381983 0.123026 0.030 Uiso 1 1 calc R U . . .
 H37B H 0.820395 0.454853 0.155694 0.030 Uiso 1 1 calc R U . . .
 C38 C 1.00378(12) 0.41140(7) 0.17158(6) 0.0293(3) Uani 1 1 d . . . . .
 H38A H 1.035416 0.434851 0.136512 0.044 Uiso 1 1 calc R U . . .
 H38B H 1.039480 0.364974 0.174927 0.044 Uiso 1 1 calc R U . . .
 H38C H 1.031665 0.436603 0.209799 0.044 Uiso 1 1 calc R U . . .
 C39 C 0.40398(11) 0.40403(6) 0.33385(5) 0.0226(2) Uani 1 1 d . . . . .
 H39 H 0.458996 0.373536 0.363173 0.027 Uiso 1 1 calc R U . . .
 C40 C 0.40686(13) 0.47540(6) 0.36342(6) 0.0312(3) Uani 1 1 d . . . . .
 H40A H 0.495614 0.494447 0.364118 0.037 Uiso 1 1 calc R U . . .
 H40B H 0.346733 0.505573 0.337005 0.037 Uiso 1 1 calc R U . . .
 C41 C 0.36940(16) 0.47681(8) 0.42891(7) 0.0451(4) Uani 1 1 d . . . . .
 H41A H 0.278790 0.462082 0.428291 0.068 Uiso 1 1 calc R U . . .
 H41B H 0.379009 0.523397 0.445384 0.068 Uiso 1 1 calc R U . . .
 H41C H 0.426292 0.445868 0.455241 0.068 Uiso 1 1 calc R U . . .
 C42 C 0.26527(12) 0.37475(7) 0.32691(6) 0.0311(3) Uani 1 1 d . . . . .
 H42A H 0.236333 0.371553 0.368543 0.037 Uiso 1 1 calc R U . . .
 H42B H 0.206816 0.407395 0.302438 0.037 Uiso 1 1 calc R U . . .
 C43 C 0.24923(15) 0.30490(8) 0.29621(7) 0.0404(3) Uani 1 1 d . . . . .
 H43A H 0.266826 0.308477 0.253078 0.061 Uiso 1 1 calc R U . . .
 H43B H 0.160043 0.288637 0.297416 0.061 Uiso 1 1 calc R U . . .
 H43C H 0.310472 0.272596 0.318369 0.061 Uiso 1 1 calc R U . . .
 O1 O 0.5079(14) 0.1701(5) 0.2913(5) 0.0244(13) Uani 0.60(2) 1 d D U P A 1
 C44 C 0.4817(11) 0.1079(6) 0.3231(6) 0.0342(18) Uani 0.60(2) 1 d D U P A 1
 H44A H 0.499784 0.113548 0.368485 0.041 Uiso 0.60(2) 1 calc R U P A 1
 H44B H 0.534583 0.069510 0.310030 0.041 Uiso 0.60(2) 1 calc R U P A 1
 C45 C 0.3381(10) 0.0960(6) 0.3034(4) 0.0393(15) Uani 0.60(2) 1 d D U P A 1
 H45A H 0.284018 0.124589 0.327771 0.047 Uiso 0.60(2) 1 calc R U P A 1
 H45B H 0.314810 0.047356 0.308077 0.047 Uiso 0.60(2) 1 calc R U P A 1
 C46 C 0.3214(9) 0.1170(6) 0.2358(4) 0.049(2) Uani 0.60(2) 1 d D U P A 1
 H46A H 0.236766 0.140176 0.224585 0.059 Uiso 0.60(2) 1 calc R U P A 1
 H46B H 0.326606 0.076905 0.208533 0.059 Uiso 0.60(2) 1 calc R U P A 1
 C47 C 0.4341(9) 0.1660(6) 0.2309(5) 0.036(2) Uani 0.60(2) 1 d D U P A 1
 H47A H 0.489659 0.148784 0.200263 0.043 Uiso 0.60(2) 1 calc R U P A 1
 H47B H 0.400877 0.211694 0.217462 0.043 Uiso 0.60(2) 1 calc R U P A 1
 O1A O 0.503(2) 0.1762(9) 0.2867(8) 0.028(2) Uani 0.40(2) 1 d D U P A 2
 C44A C 0.4860(15) 0.1095(9) 0.3118(8) 0.031(2) Uani 0.40(2) 1 d D U P A 2
 H44C H 0.501510 0.110217 0.357592 0.037 Uiso 0.40(2) 1 calc R U P A 2
 H44D H 0.545865 0.076152 0.296032 0.037 Uiso 0.40(2) 1 calc R U P A 2
 C45A C 0.3449(14) 0.0920(8) 0.2894(7) 0.044(3) Uani 0.40(2) 1 d D U P A 2
 H45C H 0.287176 0.105075 0.320641 0.053 Uiso 0.40(2) 1 calc R U P A 2
 H45D H 0.334608 0.042563 0.280640 0.053 Uiso 0.40(2) 1 calc R U P A 2
 C46A C 0.3144(14) 0.1341(7) 0.2304(6) 0.0342(19) Uani 0.40(2) 1 d D U P A 2
 H46C H 0.241321 0.165971 0.233859 0.041 Uiso 0.40(2) 1 calc R U P A 2
 H46D H 0.291692 0.104104 0.194062 0.041 Uiso 0.40(2) 1 calc R U P A 2
 C47A C 0.4401(13) 0.1734(9) 0.2247(7) 0.030(2) Uani 0.40(2) 1 d D U P A 2
 H47C H 0.494656 0.148951 0.197428 0.036 Uiso 0.40(2) 1 calc R U P A 2
 H47D H 0.421256 0.219873 0.208031 0.036 Uiso 0.40(2) 1 calc R U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Na1 N1 2.2823(9) . ?
 Na1 N2 2.2774(10) . ?
 Na1 O1 2.242(6) . ?
 Na1 O1A 2.212(10) . ?
 N1 C1 1.3164(14) . ?
 N1 C12 1.4099(13) . ?
 N2 C3 1.3160(14) . ?
 N2 C28 1.4083(13) . ?
 C1 C2 1.4158(15) . ?
 C1 C4 1.5691(14) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.4171(14) . ?
 C3 C8 1.5709(14) . ?
 C4 C5 1.5348(15) . ?
 C4 C6 1.5382(17) . ?
 C4 C7 1.5367(16) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.5419(15) . ?
 C8 C10 1.5422(15) . ?
 C8 C11 1.5343(15) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.4158(15) . ?
 C12 C17 1.4200(15) . ?
 C13 C14 1.3936(15) . ?
 C13 C18 1.5222(14) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.3859(16) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.3838(17) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.3944(16) . ?
 C17 C23 1.5192(16) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.5386(14) . ?
 C18 C21 1.5398(15) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.5267(15) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.5230(16) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.5366(19) . ?
 C23 C26 1.5354(17) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.516(2) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.5271(19) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.4185(15) . ?
 C28 C33 1.4205(15) . ?
 C29 C30 1.3913(15) . ?
 C29 C34 1.5244(15) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.3876(17) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.3798(18) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.3970(16) . ?
 C33 C39 1.5197(16) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.5460(15) . ?
 C34 C37 1.5362(15) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.5197(17) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.5256(16) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.5364(16) . ?
 C39 C42 1.5366(16) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.5217(19) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.5214(19) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 O1 C44 1.442(8) . ?
 O1 C47 1.440(8) . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C45 1.515(8) . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C46 1.516(8) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.524(8) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 O1A C44A 1.433(11) . ?
 O1A C47A 1.427(11) . ?
 C44A H44C 0.9900 . ?
 C44A H44D 0.9900 . ?
 C44A C45A 1.522(11) . ?
 C45A H45C 0.9900 . ?
 C45A H45D 0.9900 . ?
 C45A C46A 1.528(10) . ?
 C46A H46C 0.9900 . ?
 C46A H46D 0.9900 . ?
 C46A C47A 1.529(11) . ?
 C47A H47C 0.9900 . ?
 C47A H47D 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 N2 Na1 N1 85.06(3) . . ?
 O1 Na1 N1 124.7(3) . . ?
 O1 Na1 N2 150.0(3) . . ?
 O1A Na1 N1 128.7(5) . . ?
 O1A Na1 N2 146.0(5) . . ?
 C1 N1 Na1 126.61(7) . . ?
 C1 N1 C12 129.51(9) . . ?
 C12 N1 Na1 103.01(6) . . ?
 C3 N2 Na1 127.20(7) . . ?
 C3 N2 C28 131.10(9) . . ?
 C28 N2 Na1 101.05(6) . . ?
 N1 C1 C2 123.08(9) . . ?
 N1 C1 C4 124.87(9) . . ?
 C2 C1 C4 112.00(9) . . ?
 C1 C2 H2 112.6 . . ?
 C1 C2 C3 134.71(10) . . ?
 C3 C2 H2 112.6 . . ?
 N2 C3 C2 122.26(9) . . ?
 N2 C3 C8 125.97(9) . . ?
 C2 C3 C8 111.73(9) . . ?
 C5 C4 C1 116.00(9) . . ?
 C5 C4 C6 107.10(10) . . ?
 C5 C4 C7 106.06(9) . . ?
 C6 C4 C1 107.72(9) . . ?
 C7 C4 C1 110.17(9) . . ?
 C7 C4 C6 109.66(10) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 109.48(8) . . ?
 C9 C8 C10 108.64(9) . . ?
 C10 C8 C3 109.36(9) . . ?
 C11 C8 C3 115.69(9) . . ?
 C11 C8 C9 106.68(9) . . ?
 C11 C8 C10 106.76(9) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 N1 C12 C13 119.99(9) . . ?
 N1 C12 C17 120.03(9) . . ?
 C13 C12 C17 119.41(10) . . ?
 C12 C13 C18 120.96(9) . . ?
 C14 C13 C12 119.16(10) . . ?
 C14 C13 C18 119.88(10) . . ?
 C13 C14 H14 119.3 . . ?
 C15 C14 C13 121.49(10) . . ?
 C15 C14 H14 119.3 . . ?
 C14 C15 H15 120.3 . . ?
 C16 C15 C14 119.32(10) . . ?
 C16 C15 H15 120.3 . . ?
 C15 C16 H16 119.2 . . ?
 C15 C16 C17 121.56(10) . . ?
 C17 C16 H16 119.2 . . ?
 C12 C17 C23 119.91(10) . . ?
 C16 C17 C12 119.02(10) . . ?
 C16 C17 C23 121.07(10) . . ?
 C13 C18 H18 107.7 . . ?
 C13 C18 C19 109.96(8) . . ?
 C13 C18 C21 113.57(9) . . ?
 C19 C18 H18 107.7 . . ?
 C19 C18 C21 109.91(9) . . ?
 C21 C18 H18 107.7 . . ?
 C18 C19 H19A 108.7 . . ?
 C18 C19 H19B 108.7 . . ?
 H19A C19 H19B 107.6 . . ?
 C20 C19 C18 114.37(9) . . ?
 C20 C19 H19A 108.7 . . ?
 C20 C19 H19B 108.7 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 108.4 . . ?
 C18 C21 H21B 108.4 . . ?
 H21A C21 H21B 107.5 . . ?
 C22 C21 C18 115.34(10) . . ?
 C22 C21 H21A 108.4 . . ?
 C22 C21 H21B 108.4 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C17 C23 H23 106.2 . . ?
 C17 C23 C24 110.89(10) . . ?
 C17 C23 C26 113.23(10) . . ?
 C24 C23 H23 106.2 . . ?
 C26 C23 H23 106.2 . . ?
 C26 C23 C24 113.41(10) . . ?
 C23 C24 H24A 108.3 . . ?
 C23 C24 H24B 108.3 . . ?
 H24A C24 H24B 107.4 . . ?
 C25 C24 C23 115.73(11) . . ?
 C25 C24 H24A 108.3 . . ?
 C25 C24 H24B 108.3 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 109.1 . . ?
 C23 C26 H26B 109.1 . . ?
 H26A C26 H26B 107.8 . . ?
 C27 C26 C23 112.63(12) . . ?
 C27 C26 H26A 109.1 . . ?
 C27 C26 H26B 109.1 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 N2 C28 C29 120.91(9) . . ?
 N2 C28 C33 118.90(9) . . ?
 C29 C28 C33 119.33(10) . . ?
 C28 C29 C34 120.37(9) . . ?
 C30 C29 C28 119.22(10) . . ?
 C30 C29 C34 120.40(10) . . ?
 C29 C30 H30 119.2 . . ?
 C31 C30 C29 121.53(11) . . ?
 C31 C30 H30 119.2 . . ?
 C30 C31 H31 120.4 . . ?
 C32 C31 C30 119.22(10) . . ?
 C32 C31 H31 120.4 . . ?
 C31 C32 H32 119.1 . . ?
 C31 C32 C33 121.84(11) . . ?
 C33 C32 H32 119.1 . . ?
 C28 C33 C39 120.61(10) . . ?
 C32 C33 C28 118.76(10) . . ?
 C32 C33 C39 120.63(10) . . ?
 C29 C34 H34 106.2 . . ?
 C29 C34 C35 111.65(9) . . ?
 C29 C34 C37 113.23(9) . . ?
 C35 C34 H34 106.2 . . ?
 C37 C34 H34 106.2 . . ?
 C37 C34 C35 112.77(9) . . ?
 C34 C35 H35A 108.6 . . ?
 C34 C35 H35B 108.6 . . ?
 H35A C35 H35B 107.6 . . ?
 C36 C35 C34 114.56(10) . . ?
 C36 C35 H35A 108.6 . . ?
 C36 C35 H35B 108.6 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 109.0 . . ?
 C34 C37 H37B 109.0 . . ?
 H37A C37 H37B 107.8 . . ?
 C38 C37 C34 113.10(10) . . ?
 C38 C37 H37A 109.0 . . ?
 C38 C37 H37B 109.0 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 107.1 . . ?
 C33 C39 C40 110.87(9) . . ?
 C33 C39 C42 113.79(10) . . ?
 C40 C39 H39 107.1 . . ?
 C40 C39 C42 110.53(10) . . ?
 C42 C39 H39 107.1 . . ?
 C39 C40 H40A 108.6 . . ?
 C39 C40 H40B 108.6 . . ?
 H40A C40 H40B 107.6 . . ?
 C41 C40 C39 114.49(11) . . ?
 C41 C40 H40A 108.6 . . ?
 C41 C40 H40B 108.6 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 108.4 . . ?
 C39 C42 H42B 108.4 . . ?
 H42A C42 H42B 107.5 . . ?
 C43 C42 C39 115.42(11) . . ?
 C43 C42 H42A 108.4 . . ?
 C43 C42 H42B 108.4 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C44 O1 Na1 126.6(7) . . ?
 C47 O1 Na1 126.9(7) . . ?
 C47 O1 C44 106.3(7) . . ?
 O1 C44 H44A 111.1 . . ?
 O1 C44 H44B 111.1 . . ?
 O1 C44 C45 103.2(9) . . ?
 H44A C44 H44B 109.1 . . ?
 C45 C44 H44A 111.1 . . ?
 C45 C44 H44B 111.1 . . ?
 C44 C45 H45A 111.1 . . ?
 C44 C45 H45B 111.1 . . ?
 C44 C45 C46 103.1(7) . . ?
 H45A C45 H45B 109.1 . . ?
 C46 C45 H45A 111.1 . . ?
 C46 C45 H45B 111.1 . . ?
 C45 C46 H46A 111.0 . . ?
 C45 C46 H46B 111.0 . . ?
 C45 C46 C47 103.9(7) . . ?
 H46A C46 H46B 109.0 . . ?
 C47 C46 H46A 111.0 . . ?
 C47 C46 H46B 111.0 . . ?
 O1 C47 C46 107.3(8) . . ?
 O1 C47 H47A 110.2 . . ?
 O1 C47 H47B 110.2 . . ?
 C46 C47 H47A 110.2 . . ?
 C46 C47 H47B 110.2 . . ?
 H47A C47 H47B 108.5 . . ?
 C44A O1A Na1 126.4(11) . . ?
 C47A O1A Na1 127.9(11) . . ?
 C47A O1A C44A 105.2(11) . . ?
 O1A C44A H44C 111.0 . . ?
 O1A C44A H44D 111.0 . . ?
 O1A C44A C45A 103.9(13) . . ?
 H44C C44A H44D 109.0 . . ?
 C45A C44A H44C 111.0 . . ?
 C45A C44A H44D 111.0 . . ?
 C44A C45A H45C 111.0 . . ?
 C44A C45A H45D 111.0 . . ?
 C44A C45A C46A 103.9(11) . . ?
 H45C C45A H45D 109.0 . . ?
 C46A C45A H45C 111.0 . . ?
 C46A C45A H45D 111.0 . . ?
 C45A C46A H46C 110.9 . . ?
 C45A C46A H46D 110.9 . . ?
 C45A C46A C47A 104.3(11) . . ?
 H46C C46A H46D 108.9 . . ?
 C47A C46A H46C 110.9 . . ?
 C47A C46A H46D 110.9 . . ?
 O1A C47A C46A 103.8(12) . . ?
 O1A C47A H47C 111.0 . . ?
 O1A C47A H47D 111.0 . . ?
 C46A C47A H47C 111.0 . . ?
 C46A C47A H47D 111.0 . . ?
 H47C C47A H47D 109.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Na1 N1 C1 C2 -4.57(14) . . . . ?
 Na1 N1 C1 C4 178.27(7) . . . . ?
 Na1 N1 C12 C13 85.10(9) . . . . ?
 Na1 N1 C12 C17 -86.18(10) . . . . ?
 Na1 N2 C3 C2 -9.34(14) . . . . ?
 Na1 N2 C3 C8 172.97(7) . . . . ?
 Na1 N2 C28 C29 -90.35(10) . . . . ?
 Na1 N2 C28 C33 79.01(10) . . . . ?
 Na1 O1 C44 C45 135.2(11) . . . . ?
 Na1 O1 C47 C46 -150.4(10) . . . . ?
 Na1 O1A C44A C45A 144.4(17) . . . . ?
 Na1 O1A C47A C46A -145.5(17) . . . . ?
 N1 C1 C2 C3 9.54(19) . . . . ?
 N1 C1 C4 C5 -7.72(16) . . . . ?
 N1 C1 C4 C6 112.24(11) . . . . ?
 N1 C1 C4 C7 -128.18(11) . . . . ?
 N1 C12 C13 C14 -169.71(9) . . . . ?
 N1 C12 C13 C18 10.51(14) . . . . ?
 N1 C12 C17 C16 171.77(10) . . . . ?
 N1 C12 C17 C23 -7.68(15) . . . . ?
 N2 C3 C8 C9 -122.85(11) . . . . ?
 N2 C3 C8 C10 118.23(11) . . . . ?
 N2 C3 C8 C11 -2.31(15) . . . . ?
 N2 C28 C29 C30 172.06(10) . . . . ?
 N2 C28 C29 C34 -6.60(15) . . . . ?
 N2 C28 C33 C32 -173.37(10) . . . . ?
 N2 C28 C33 C39 7.09(15) . . . . ?
 C1 N1 C12 C13 -105.22(13) . . . . ?
 C1 N1 C12 C17 83.49(14) . . . . ?
 C1 C2 C3 N2 -1.75(19) . . . . ?
 C1 C2 C3 C8 176.24(11) . . . . ?
 C2 C1 C4 C5 174.85(10) . . . . ?
 C2 C1 C4 C6 -65.20(11) . . . . ?
 C2 C1 C4 C7 54.38(12) . . . . ?
 C2 C3 C8 C9 59.26(11) . . . . ?
 C2 C3 C8 C10 -59.67(11) . . . . ?
 C2 C3 C8 C11 179.79(9) . . . . ?
 C3 N2 C28 C29 80.68(14) . . . . ?
 C3 N2 C28 C33 -109.96(13) . . . . ?
 C4 C1 C2 C3 -172.97(11) . . . . ?
 C12 N1 C1 C2 -172.00(10) . . . . ?
 C12 N1 C1 C4 10.84(17) . . . . ?
 C12 C13 C14 C15 -2.33(16) . . . . ?
 C12 C13 C18 C19 -96.21(11) . . . . ?
 C12 C13 C18 C21 140.17(10) . . . . ?
 C12 C17 C23 C24 96.24(12) . . . . ?
 C12 C17 C23 C26 -134.96(11) . . . . ?
 C13 C12 C17 C16 0.43(16) . . . . ?
 C13 C12 C17 C23 -179.01(10) . . . . ?
 C13 C14 C15 C16 0.90(18) . . . . ?
 C13 C18 C19 C20 176.73(9) . . . . ?
 C13 C18 C21 C22 -53.42(13) . . . . ?
 C14 C13 C18 C19 84.02(12) . . . . ?
 C14 C13 C18 C21 -39.61(14) . . . . ?
 C14 C15 C16 C17 1.27(18) . . . . ?
 C15 C16 C17 C12 -1.91(17) . . . . ?
 C15 C16 C17 C23 177.53(11) . . . . ?
 C16 C17 C23 C24 -83.20(13) . . . . ?
 C16 C17 C23 C26 45.60(16) . . . . ?
 C17 C12 C13 C14 1.63(15) . . . . ?
 C17 C12 C13 C18 -178.15(9) . . . . ?
 C17 C23 C24 C25 65.48(14) . . . . ?
 C17 C23 C26 C27 167.24(12) . . . . ?
 C18 C13 C14 C15 177.45(10) . . . . ?
 C19 C18 C21 C22 -177.07(10) . . . . ?
 C21 C18 C19 C20 -57.54(13) . . . . ?
 C24 C23 C26 C27 -65.27(16) . . . . ?
 C26 C23 C24 C25 -63.23(15) . . . . ?
 C28 N2 C3 C2 -178.26(10) . . . . ?
 C28 N2 C3 C8 4.05(17) . . . . ?
 C28 C29 C30 C31 -0.22(17) . . . . ?
 C28 C29 C34 C35 81.27(12) . . . . ?
 C28 C29 C34 C37 -150.16(10) . . . . ?
 C28 C33 C39 C40 89.78(12) . . . . ?
 C28 C33 C39 C42 -144.90(11) . . . . ?
 C29 C28 C33 C32 -3.84(15) . . . . ?
 C29 C28 C33 C39 176.62(10) . . . . ?
 C29 C30 C31 C32 -1.20(18) . . . . ?
 C29 C34 C35 C36 50.75(13) . . . . ?
 C29 C34 C37 C38 160.36(10) . . . . ?
 C30 C29 C34 C35 -97.37(12) . . . . ?
 C30 C29 C34 C37 31.20(14) . . . . ?
 C30 C31 C32 C33 0.04(19) . . . . ?
 C31 C32 C33 C28 2.48(17) . . . . ?
 C31 C32 C33 C39 -177.98(11) . . . . ?
 C32 C33 C39 C40 -89.75(13) . . . . ?
 C32 C33 C39 C42 35.57(15) . . . . ?
 C33 C28 C29 C30 2.75(15) . . . . ?
 C33 C28 C29 C34 -175.91(10) . . . . ?
 C33 C39 C40 C41 -169.89(11) . . . . ?
 C33 C39 C42 C43 52.67(15) . . . . ?
 C34 C29 C30 C31 178.44(11) . . . . ?
 C35 C34 C37 C38 -71.65(13) . . . . ?
 C37 C34 C35 C36 -78.07(13) . . . . ?
 C40 C39 C42 C43 178.17(11) . . . . ?
 C42 C39 C40 C41 62.98(14) . . . . ?
 O1 C44 C45 C46 38.7(11) . . . . ?
 C44 O1 C47 C46 23.9(15) . . . . ?
 C44 C45 C46 C47 -23.8(11) . . . . ?
 C45 C46 C47 O1 0.9(12) . . . . ?
 C47 O1 C44 C45 -39.1(14) . . . . ?
 O1A C44A C45A C46A 26.0(18) . . . . ?
 C44A O1A C47A C46A 42(2) . . . . ?
 C44A C45A C46A C47A -1.2(18) . . . . ?
 C45A C46A C47A O1A -24.2(19) . . . . ?
 C47A O1A C44A C45A -43(2) . . . . ?

_olex2_date_sample_data_collection  2024-02-20
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.096
_oxdiff_exptl_absorpt_empirical_full_min  0.870

#===END

data_hasj211112a
_audit_creation_date               2024-07-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 '1(C55 H93 N2 Na O3), 0.5(C6 H14), 0.25(C6 H6)'
_chemical_formula_sum              'C59.50 H101.50 N2 Na O3'
_chemical_formula_weight           915.91
_chemical_melting_point            ?
_chemical_oxdiff_formula           C59.5H101.5N2NaO3
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na' 'Na' 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     11.4384(3)
_cell_length_b                     15.0170(3)
_cell_length_c                     36.1820(7)
_cell_angle_alpha                  82.6283(16)
_cell_angle_beta                   85.6640(17)
_cell_angle_gamma                  70.183(2)
_cell_volume                       5795.2(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      18528
_cell_measurement_temperature      100.0(6)
_cell_measurement_theta_max        72.5970
_cell_measurement_theta_min        3.1360
_shelx_estimated_absorpt_T_max     0.902
_shelx_estimated_absorpt_T_min     0.817
_exptl_absorpt_coefficient_mu      0.539
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.431
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'light yellow'
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.050
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2030
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -1 1 -23 0.0983
 1 -1 23 0.1001
 2 -1 1 0.1089
 -2 1 -1 0.0946
 1 10 7 0.1667
 1 -1 2 0.0978
 0 6 18 0.1435
 6 3 13 0.1544
 7 0 4 0.1171
 7 2 -4 0.1470
 1 9 12 0.1489
 -2 -1 0 0.1358
 -2 -2 -1 0.1537
 5 -3 -9 0.1076
 -2 -9 -12 0.2017
 1 1 -2 0.1523
 4 9 -5 0.1588
 -3 4 -17 0.0946
 -3 -1 -21 0.0906
 0 -4 -22 0.1353
 -1 4 21 0.1261
 -1 0 -2 0.0782
 -5 -2 -18 0.0923
 -7 -3 -8 0.0998
 -7 -4 -10 0.1112
 -1 -2 2 0.1675
 -1 -1 2 0.1476
 0 -5 17 0.1187
 0 2 23 0.1067
 3 -1 21 0.1012
 5 -4 10 0.0943

_exptl_crystal_size_max            0.39
_exptl_crystal_size_mid            0.248
_exptl_crystal_size_min            0.196
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.5146 1.0195 -22.7791 0.9171 0.2726 -0.2907
 0.5384 -1.0492 22.7539 -0.9187 -0.2731 0.2855
 1.9993 -0.9990 1.0005 -0.1434 -0.1450 -0.2745
 -1.9993 0.9990 -1.0005 0.1434 0.1450 0.2745
 1.4476 9.5106 6.6653 0.3569 -0.6546 0.6665
 0.9999 -0.9990 1.9996 -0.1601 -0.0672 -0.1463
 0.0332 6.4409 18.4110 -0.2511 -0.5254 0.8130
 6.4652 2.9131 13.0020 -0.4157 -0.8735 -0.2533
 6.8220 -0.3459 3.9569 -0.3061 -0.6445 -0.7006
 7.2050 2.1998 -3.5653 0.1323 -0.7074 -0.6943
 0.8333 8.6744 12.0485 0.1154 -0.6251 0.7720
 -1.9989 -0.9995 -0.0011 -0.0261 0.2263 0.1456
 -1.9989 -1.9988 -1.0008 -0.0556 0.2851 0.0533
 5.3084 -2.9372 -9.3720 0.0433 -0.2271 -0.9729
 -1.6063 -8.9332 -11.6997 -0.1299 0.7024 -0.6998
 0.9992 0.9992 -1.9987 0.1199 -0.1124 -0.0730
 3.5287 8.9990 -5.0754 0.7135 -0.6765 0.1827
 -2.6624 3.6500 -17.2178 0.9302 0.2759 0.2421
 -3.1366 -0.5185 -21.4860 0.8202 0.5646 -0.0926
 0.3842 -3.5282 -22.2084 0.5760 0.3975 -0.7143
 -1.3184 4.0682 20.6116 -0.4625 -0.3195 0.8270
 -0.9997 -0.0002 -1.9997 0.0938 0.1139 0.0726
 -5.2821 -2.2320 -17.5865 0.6060 0.7905 0.0887
 -7.1625 -3.3113 -7.8720 0.2143 0.8931 0.3956
 -6.8191 -4.4670 -10.4927 0.2272 0.9477 0.2240
 -0.9990 -1.9985 1.9985 -0.1862 0.1591 -0.0008
 -0.9992 -0.9992 1.9987 -0.1199 0.1124 0.0730
 0.2676 -5.4362 17.0132 -0.9931 0.0253 -0.1149
 0.0088 2.2242 23.2084 -0.7074 -0.3839 0.5935
 2.8501 -0.6827 21.0527 -0.8782 -0.4775 0.0273
 4.7986 -3.6388 9.5675 -0.6907 -0.3763 -0.6175

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0203
_diffrn_reflns_av_unetI/netI       0.0287
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.965
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         44
_diffrn_reflns_limit_l_min         -42
_diffrn_reflns_number              38638
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.965
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.690
_diffrn_reflns_theta_min           3.147
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(6)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2903
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    2.00    --  -41.69 125.00  60.00   81
  2  ω    -66.00  33.00   1.00    2.00    --  -41.69  38.00   0.00   99
  3  ω   -109.00 -17.00   1.00    2.00    --  -41.69 -38.00-180.00   92
  4  ω     14.00  83.00   1.00    2.00    --   41.69 -99.00  30.00   69
  5  ω     33.00 120.00   1.00    8.00    --  104.37 -45.00 -30.00   87
  6  ω     61.00 106.00   1.00    8.00    --  104.37 -94.00  60.00   45
  7  ω    122.00 177.00   1.00    8.00    --  104.37  61.00 120.00   55
  8  ω     37.00 130.00   1.00    8.00    --  104.37 -45.00  60.00   93
  9  ω     74.00 106.00   1.00    8.00    --  104.37 -94.00 -90.00   32
 10  ω     22.00  51.00   1.00    8.00    --  104.37 -94.00 -90.00   29
 11  ω     32.00 128.00   1.00    8.00    --  104.37 -61.00-180.00   96
 12  ω     29.00 106.00   1.00    8.00    --  104.37 -94.00 -30.00   77
 13  ω     61.00 106.00   1.00    8.00    --  104.37 -94.00 150.00   45
 14  ω     20.00 175.00   1.00    8.00    --  104.37   0.00 -60.00  155
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0201369000
_diffrn_orient_matrix_UB_12        0.0664034000
_diffrn_orient_matrix_UB_13        -0.0368351000
_diffrn_orient_matrix_UB_21        -0.0898692000
_diffrn_orient_matrix_UB_22        -0.0467172000
_diffrn_orient_matrix_UB_23        -0.0120298000
_diffrn_orient_matrix_UB_31        -0.1097164000
_diffrn_orient_matrix_UB_32        0.0737781000
_diffrn_orient_matrix_UB_33        0.0185442000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  18996
_reflns_number_total               22211
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.660
_refine_diff_density_min           -0.528
_refine_diff_density_rms           0.045
_refine_ls_extinction_coef         0.00027(6)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref     1.017
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1756
_refine_ls_number_reflns           22211
_refine_ls_number_restraints       3651
_refine_ls_R_factor_all            0.0629
_refine_ls_R_factor_gt             0.0546
_refine_ls_restrained_S_all        1.013
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0861P)²+2.2460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1493
_refine_ls_wR_factor_ref           0.1577
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Na2A-O5A \\sim Na2-O5 \\sim Na2-O4 \\sim Na2A-O4A \\sim Na2-O6 \\sim Na2A-O6A
 with sigma of 0.02
 C100-C101 \\sim C125-C124 \\sim C105-C104 \\sim C129-C128 \\sim C109-C108
\\sim C132-C133
 with sigma of 0.02
 C109-C110 \\sim C133-C134 \\sim C107-C108 \\sim C132-C131 \\sim C128-C127
\\sim C104-C103 \\sim C105-
 C106 \\sim C129-C130 \\sim C100-C99 \\sim C123-C124 \\sim C101-C102 \\sim
C126-C125
 with sigma of 0.02
 Na2-N3 \\sim Na2A-N3
 with sigma of 0.02
 O5-C106 \\sim O5A-C130 \\sim O5-C103 \\sim O5A-C127 \\sim O4A-C123 \\sim
O4-C99 \\sim O4-C102 \\sim O4A-
 C126 \\sim O6-C110 \\sim O6A-C134 \\sim O6A-C131 \\sim O6-C107
 with sigma of 0.02
 C112-C111 \\sim C136-C135 \\sim C136-C137 \\sim C112-C113 \\sim C138-C137
\\sim C113-C114 \\sim C138-
 C115 \\sim C114-C115 \\sim C139-C115
 with sigma of 0.02
 N4-C58 \\sim N4A-C58A
 with sigma of 0.02
 C58-C57 \\sim C58A-C57
 with sigma of 0.02
 C78A-C72 \\sim C78-C72 \\sim C94-C88 \\sim C94A-C88A \\sim C89A-C84A \\sim
C89-C84
 with sigma of 0.02
 C96-C95 \\sim C96A-C95A \\sim C98-C97 \\sim C98A-C97A \\sim C91-C90 \\sim
C91A-C90A \\sim C93A-C92A ~
 C93-C92 \\sim C80A-C79A \\sim C80-C79 \\sim C82A-C81A \\sim C82-C81 \\sim
C75-C74 \\sim C75A-C74A ~
 C77-C76 \\sim C77A-C76A
 with sigma of 0.02
 C90-C89 \\sim C90A-C89A \\sim C92A-C89A \\sim C92-C89 \\sim C95A-C94A \\sim
C95-C94 \\sim C97A-C94A ~
 C97-C94 \\sim C76A-C73 \\sim C76-C73 \\sim C74-C73 \\sim C74A-C73 \\sim
C81-C78 \\sim C81A-C78A \\sim C79-
 C78 \\sim C79A-C78A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Na2 \\sim O4 \\sim O5 \\sim O6 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim
C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim
C110 \\sim Na2A \\sim O4A \\sim O5A \\sim O6A \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134: within 3A with sigma of 0.03 and sigma for terminal
atoms of 0.06 within 3A
C115 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C116 \\sim C135 \\sim
C136 \\sim C137 \\sim C138 \\sim C139: within 4A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 4A
N4 \\sim C58 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C83 \\sim C84 \\sim
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim N4A \\sim C58A \\sim C64A
\\sim C65A \\sim C66A \\sim C83A \\sim C84A \\sim C89A \\sim C90A \\sim C91A
\\sim C92A \\sim C93A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C94 \\sim C95 \\sim C96 \\sim C94A \\sim C95A \\sim C96A: within 4A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 4A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C74A \\sim C75A \\sim C76A
\\sim C77A: within 4A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 4A
C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C78A \\sim C79A \\sim C80A
\\sim C81A \\sim C82A: within 4A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 4A
C81 \\sim C81A \\sim C82A: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C117 \\sim C122 \\sim C118 \\sim C121 \\sim C119 \\sim C120 \\sim C145 \\sim
C144 \\sim C140 \\sim C143 \\sim C141 \\sim C142: within 4A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 C78A, C81A, C82A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Na2A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(C123)=Sof(H12A)=Sof(H12B)=Sof(C124)=
 Sof(H12C)=Sof(H12D)=Sof(C125)=Sof(H12E)=Sof(H12F)=Sof(C126)=Sof(H12G)=
 Sof(H12H)=Sof(C127)=Sof(H12I)=Sof(H12J)=Sof(C128)=Sof(H12K)=Sof(H12L)=
 Sof(C129)=Sof(H12M)=Sof(H12N)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=
 Sof(H13C)=Sof(H13D)=Sof(C132)=Sof(H13E)=Sof(H13F)=Sof(C133)=Sof(H13G)=
 Sof(H13H)=Sof(C134)=Sof(H13I)=Sof(H13J)=1-FVAR(1)
 Sof(Na2)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=
 Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(C102)=Sof(H10E)=
 Sof(H10F)=Sof(C103)=Sof(H10G)=Sof(H10H)=Sof(C104)=Sof(H10I)=Sof(H10J)=
 Sof(C105)=Sof(H10K)=Sof(H10L)=Sof(C106)=Sof(H10M)=Sof(H10N)=Sof(C107)=
 Sof(H10O)=Sof(H10P)=Sof(C108)=Sof(H10Q)=Sof(H10R)=Sof(C109)=Sof(H10S)=
 Sof(H10T)=Sof(C110)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Sof(H11H)=Sof(H11I)=Sof(C135)=Sof(H13K)=Sof(H13L)=Sof(H13M)=Sof(C136)=
 Sof(H13N)=Sof(H13O)=Sof(C137)=Sof(H13P)=Sof(H13Q)=Sof(C138)=Sof(H13R)=
 Sof(H13S)=Sof(C139)=Sof(H13T)=Sof(H13U)=Sof(H13V)=1-FVAR(2)
 Sof(H11F)=Sof(H11G)=Sof(C111)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C112)=
 Sof(H11M)=Sof(H11N)=Sof(C113)=Sof(H11O)=Sof(H11P)=Sof(C114)=Sof(H11Q)=
 Sof(H11R)=Sof(C116)=Sof(H11S)=Sof(H11T)=Sof(H11U)=FVAR(2)
 Sof(C117)=Sof(H117)=Sof(C122)=Sof(H122)=Sof(C121)=Sof(H121)=Sof(C120)=
 Sof(H120)=Sof(C119)=Sof(H119)=Sof(C118)=Sof(H118)=0.5*(1-FVAR(4))
 Sof(C145)=Sof(H145)=Sof(C144)=Sof(H144)=Sof(C143)=Sof(H143)=Sof(C142)=
 Sof(H142)=Sof(C141)=Sof(H141)=Sof(C140)=Sof(H140)=0.5*FVAR(4)
 Sof(H57A)=Sof(N4A)=Sof(C58A)=Sof(C83A)=Sof(C84A)=Sof(C85A)=Sof(H85A)=
 Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(C89A)=Sof(H89A)=
 Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C91A)=Sof(H91D)=Sof(H91E)=Sof(H91F)=
 Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=
 Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96D)=
 Sof(H96E)=Sof(H96F)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98D)=
 Sof(H98E)=Sof(H98F)=1-FVAR(4)
 Sof(H57)=Sof(N4)=Sof(C58)=Sof(C83)=Sof(C84)=Sof(C85)=Sof(H85)=Sof(C86)=
 Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=
 Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=
 Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(4)
 Sof(C63A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(5)
 Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(5)
 Sof(H73A)=Sof(C74A)=Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(C76A)=Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77D)=Sof(H77E)=
 Sof(H77F)=1-FVAR(6)
 Sof(H73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(6)
 Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=1-FVAR(7)
 Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C18(H18), C23(H23), C34(H34), C39(H39), C73(H73), C73(H73A), C78(H78),
 C89(H89), C94(H94), C78A(H78A), C89A(H89A), C94A(H94A)
6.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C24(H24A,H24B), C26(H26A,H26B), C35(H35A,
 H35B), C37(H37A,H37B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C74(H74A,H74B), C76(H76A,H76B), C79(H79A,H79B),
 C81(H81A,H81B), C90(H90A,H90B), C92(H92A,H92B), C95(H95A,H95B), C97(H97A,H97B),
  C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,
 H10H), C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N), C107(H10O,H10P),
 C108(H10Q,H10R), C109(H10S,H10T), C110(H11A,H11B), C74A(H74C,H74D), C76A(H76C,
 H76D), C79A(H79C,H79D), C81A(H81C,H81D), C90A(H90C,H90D), C92A(H92C,H92D),
 C95A(H95C,H95D), C97A(H97C,H97D), C123(H12A,H12B), C124(H12C,H12D), C125(H12E,
 H12F), C126(H12G,H12H), C127(H12I,H12J), C128(H12K,H12L), C129(H12M,H12N),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C133(H13G,H13H), C134(H13I,
 H13J), C115(H11F,H11G), C115(H11H,H11I), C112(H11M,H11N), C113(H11O,H11P),
 C114(H11Q,H11R), C136(H13N,H13O), C137(H13P,H13Q), C138(H13R,H13S)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32), C57(H57),
 C57(H57A), C69(H69), C70(H70), C71(H71), C85(H85), C86(H86), C87(H87),
 C85A(H85A), C86A(H86A), C87A(H87A), C117(H117), C122(H122), C121(H121),
 C120(H120), C119(H119), C118(H118), C145(H145), C144(H144), C143(H143),
 C142(H142), C141(H141), C140(H140)
6.d Fitted hexagon refined as free rotating group:
 C117(C122,C121,C120,C119,C118), C145(C144,C143,C142,C141,C140)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10U,
 H10V,H10W), C11(H11C,H11D,H11E), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C80(H80A,H80B,
 H80C), C82(H82A,H82B,H82C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C96(H96A,
 H96B,H96C), C98(H98A,H98B,H98C), C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F),
 C66A(H66D,H66E,H66F), C75A(H75D,H75E,H75F), C77A(H77D,H77E,H77F), C80A(H80D,
 H80E,H80F), C82A(H82D,H82E,H82F), C91A(H91D,H91E,H91F), C93A(H93D,H93E,H93F),
 C96A(H96D,H96E,H96F), C98A(H98D,H98E,H98F), C111(H11J,H11K,H11L), C116(H11S,
 H11T,H11U), C135(H13K,H13L,H13M), C139(H13T,H13U,H13V)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Na1 Na 0.85413(5) 0.67819(4) 0.62035(2) 0.02450(13) Uani 1 1 d . . . . .
 O1 O 0.85009(12) 0.74725(8) 0.67300(3) 0.0351(3) Uani 1 1 d . . . . .
 O2 O 0.70716(11) 0.80862(8) 0.58971(3) 0.0336(2) Uani 1 1 d . . . . .
 O3 O 1.03055(10) 0.70706(7) 0.59208(3) 0.0282(2) Uani 1 1 d . . . . .
 N1 N 0.83400(10) 0.52553(8) 0.63048(3) 0.0204(2) Uani 1 1 d . . . . .
 N2 N 0.82745(10) 0.26178(8) 0.58529(3) 0.0206(2) Uani 1 1 d . . . . .
 C1 C 0.84539(12) 0.45136(9) 0.61220(4) 0.0198(3) Uani 1 1 d . . . . .
 C2 C 0.81673(13) 0.37094(10) 0.62982(4) 0.0224(3) Uani 1 1 d . . . . .
 H2 H 0.799848 0.374879 0.655785 0.027 Uiso 1 1 calc R U . . .
 C3 C 0.80633(12) 0.28564(9) 0.61917(4) 0.0208(3) Uani 1 1 d . . . . .
 C4 C 0.89586(13) 0.45964(10) 0.57168(4) 0.0231(3) Uani 1 1 d . . . . .
 C5 C 0.92483(16) 0.55190(12) 0.56064(4) 0.0320(3) Uani 1 1 d . . . . .
 H5A H 0.848217 0.606493 0.562169 0.048 Uiso 1 1 calc R U . . .
 H5B H 0.959641 0.552381 0.535045 0.048 Uiso 1 1 calc R U . . .
 H5C H 0.985208 0.555947 0.577618 0.048 Uiso 1 1 calc R U . . .
 C6 C 0.79923(15) 0.45885(11) 0.54472(4) 0.0291(3) Uani 1 1 d . . . . .
 H6A H 0.782835 0.398367 0.549573 0.044 Uiso 1 1 calc R U . . .
 H6B H 0.831078 0.466056 0.518998 0.044 Uiso 1 1 calc R U . . .
 H6C H 0.721973 0.511606 0.548358 0.044 Uiso 1 1 calc R U . . .
 C7 C 1.01700(14) 0.37632(12) 0.56801(5) 0.0329(3) Uani 1 1 d . . . . .
 H7A H 1.079147 0.381984 0.583945 0.049 Uiso 1 1 calc R U . . .
 H7B H 1.047867 0.377429 0.542002 0.049 Uiso 1 1 calc R U . . .
 H7C H 1.001547 0.316207 0.575746 0.049 Uiso 1 1 calc R U . . .
 C8 C 0.77465(14) 0.22108(10) 0.65353(4) 0.0263(3) Uani 1 1 d . . . . .
 C9 C 0.65843(19) 0.27721(12) 0.67542(5) 0.0427(4) Uani 1 1 d . . . . .
 H9A H 0.674280 0.329345 0.685562 0.064 Uiso 1 1 calc R U . . .
 H9B H 0.638550 0.234711 0.695921 0.064 Uiso 1 1 calc R U . . .
 H9C H 0.588268 0.303399 0.658763 0.064 Uiso 1 1 calc R U . . .
 C10 C 0.88817(18) 0.18605(13) 0.67853(5) 0.0387(4) Uani 1 1 d . . . . .
 H10U H 0.962527 0.152998 0.663964 0.058 Uiso 1 1 calc R U . . .
 H10V H 0.874365 0.142200 0.699538 0.058 Uiso 1 1 calc R U . . .
 H10W H 0.899853 0.240654 0.687978 0.058 Uiso 1 1 calc R U . . .
 C11 C 0.75199(15) 0.13212(11) 0.64388(4) 0.0291(3) Uani 1 1 d . . . . .
 H11C H 0.679316 0.151127 0.628263 0.044 Uiso 1 1 calc R U . . .
 H11D H 0.736973 0.094807 0.666887 0.044 Uiso 1 1 calc R U . . .
 H11E H 0.825160 0.093456 0.630304 0.044 Uiso 1 1 calc R U . . .
 C12 C 0.78191(13) 0.52822(9) 0.66738(4) 0.0216(3) Uani 1 1 d . . . . .
 C13 C 0.65397(14) 0.57711(10) 0.67304(4) 0.0242(3) Uani 1 1 d . . . . .
 C14 C 0.60535(15) 0.58623(12) 0.70953(4) 0.0301(3) Uani 1 1 d . . . . .
 H14 H 0.519433 0.619777 0.713575 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.68017(16) 0.54725(12) 0.73992(4) 0.0333(3) Uani 1 1 d . . . . .
 H15 H 0.645458 0.553544 0.764532 0.040 Uiso 1 1 calc R U . . .
 C16 C 0.80540(16) 0.49922(12) 0.73425(4) 0.0316(3) Uani 1 1 d . . . . .
 H16 H 0.856267 0.472597 0.755166 0.038 Uiso 1 1 calc R U . . .
 C17 C 0.85869(14) 0.48904(10) 0.69835(4) 0.0259(3) Uani 1 1 d . . . . .
 C18 C 0.57033(13) 0.61797(10) 0.63987(4) 0.0254(3) Uani 1 1 d . . . . .
 H18 H 0.626399 0.624158 0.617830 0.030 Uiso 1 1 calc R U . . .
 C19 C 0.50562(14) 0.54858(11) 0.63094(4) 0.0293(3) Uani 1 1 d . . . . .
 H19A H 0.462753 0.573787 0.607128 0.035 Uiso 1 1 calc R U . . .
 H19B H 0.570191 0.486659 0.627186 0.035 Uiso 1 1 calc R U . . .
 C20 C 0.41153(17) 0.53136(14) 0.66057(5) 0.0396(4) Uani 1 1 d . . . . .
 H20A H 0.371009 0.490357 0.651799 0.059 Uiso 1 1 calc R U . . .
 H20B H 0.348784 0.592369 0.665338 0.059 Uiso 1 1 calc R U . . .
 H20C H 0.454235 0.500256 0.683636 0.059 Uiso 1 1 calc R U . . .
 C21 C 0.47962(15) 0.71863(11) 0.64393(5) 0.0327(3) Uani 1 1 d . . . . .
 H21A H 0.421058 0.715484 0.665251 0.039 Uiso 1 1 calc R U . . .
 H21B H 0.527105 0.759047 0.649694 0.039 Uiso 1 1 calc R U . . .
 C22 C 0.40551(15) 0.76520(12) 0.60927(6) 0.0375(4) Uani 1 1 d . . . . .
 H22A H 0.462517 0.762036 0.587472 0.056 Uiso 1 1 calc R U . . .
 H22B H 0.358379 0.831949 0.612310 0.056 Uiso 1 1 calc R U . . .
 H22C H 0.347885 0.731617 0.605703 0.056 Uiso 1 1 calc R U . . .
 C23 C 0.99635(15) 0.43621(12) 0.69207(5) 0.0332(3) Uani 1 1 d . . . . .
 H23 H 1.005340 0.410600 0.667434 0.040 Uiso 1 1 calc R U . . .
 C24 C 1.04721(19) 0.34977(13) 0.72120(5) 0.0450(4) Uani 1 1 d . . . . .
 H24A H 1.054236 0.372499 0.745165 0.054 Uiso 1 1 calc R U . . .
 H24B H 0.987442 0.314484 0.725223 0.054 Uiso 1 1 calc R U . . .
 C25 C 1.1729(3) 0.28272(19) 0.70970(8) 0.0748(8) Uani 1 1 d . . . . .
 H25A H 1.168241 0.263847 0.685061 0.112 Uiso 1 1 calc R U . . .
 H25B H 1.197077 0.226006 0.727925 0.112 Uiso 1 1 calc R U . . .
 H25C H 1.234873 0.314895 0.708673 0.112 Uiso 1 1 calc R U . . .
 C26 C 1.07259(17) 0.50417(15) 0.68853(6) 0.0451(4) Uani 1 1 d . . . . .
 H26A H 1.158490 0.468988 0.680165 0.054 Uiso 1 1 calc R U . . .
 H26B H 1.036713 0.556669 0.668796 0.054 Uiso 1 1 calc R U . . .
 C27 C 1.0788(2) 0.54725(18) 0.72370(7) 0.0589(6) Uani 1 1 d . . . . .
 H27A H 1.127303 0.590429 0.718420 0.088 Uiso 1 1 calc R U . . .
 H27B H 1.118715 0.496361 0.743127 0.088 Uiso 1 1 calc R U . . .
 H27C H 0.994481 0.582808 0.732293 0.088 Uiso 1 1 calc R U . . .
 C28 C 0.80489(13) 0.19229(9) 0.56805(4) 0.0206(3) Uani 1 1 d . . . . .
 C29 C 0.68483(13) 0.20592(10) 0.55532(4) 0.0238(3) Uani 1 1 d . . . . .
 C30 C 0.66871(14) 0.13936(10) 0.53457(4) 0.0258(3) Uani 1 1 d . . . . .
 H30 H 0.587897 0.147734 0.526726 0.031 Uiso 1 1 calc R U . . .
 C31 C 0.76753(15) 0.06116(10) 0.52506(4) 0.0277(3) Uani 1 1 d . . . . .
 H31 H 0.754777 0.016817 0.510655 0.033 Uiso 1 1 calc R U . . .
 C32 C 0.88537(14) 0.04844(10) 0.53683(4) 0.0258(3) Uani 1 1 d . . . . .
 H32 H 0.953295 -0.004921 0.530189 0.031 Uiso 1 1 calc R U . . .
 C33 C 0.90635(13) 0.11210(9) 0.55817(4) 0.0217(3) Uani 1 1 d . . . . .
 C34 C 0.57489(14) 0.29318(11) 0.56370(5) 0.0314(3) Uani 1 1 d . . . . .
 H34 H 0.601103 0.322210 0.583601 0.038 Uiso 1 1 calc R U . . .
 C35 C 0.54438(16) 0.36961(12) 0.52933(6) 0.0425(4) Uani 1 1 d . . . . .
 H35A H 0.484239 0.429085 0.537555 0.051 Uiso 1 1 calc R U . . .
 H35B H 0.621514 0.383035 0.520661 0.051 Uiso 1 1 calc R U . . .
 C36 C 0.49139(18) 0.34491(14) 0.49636(6) 0.0478(5) Uani 1 1 d . . . . .
 H36A H 0.474940 0.398102 0.476516 0.072 Uiso 1 1 calc R U . . .
 H36B H 0.413693 0.332924 0.504229 0.072 Uiso 1 1 calc R U . . .
 H36C H 0.551332 0.287760 0.487052 0.072 Uiso 1 1 calc R U . . .
 C37 C 0.46102(15) 0.26660(13) 0.57976(5) 0.0372(4) Uani 1 1 d . . . . .
 H37A H 0.430252 0.239801 0.560435 0.045 Uiso 1 1 calc R U . . .
 H37B H 0.486739 0.216625 0.601066 0.045 Uiso 1 1 calc R U . . .
 C38 C 0.35549(18) 0.3515(2) 0.59280(9) 0.0694(8) Uani 1 1 d . . . . .
 H38A H 0.315005 0.393476 0.571068 0.104 Uiso 1 1 calc R U . . .
 H38B H 0.389121 0.386705 0.607685 0.104 Uiso 1 1 calc R U . . .
 H38C H 0.294585 0.328728 0.608024 0.104 Uiso 1 1 calc R U . . .
 C39 C 1.03646(13) 0.09959(10) 0.56961(4) 0.0233(3) Uani 1 1 d . . . . .
 H39 H 1.027895 0.133360 0.592276 0.028 Uiso 1 1 calc R U . . .
 C40 C 1.09967(13) 0.14906(10) 0.53836(4) 0.0238(3) Uani 1 1 d . . . . .
 H40A H 1.113324 0.114260 0.516090 0.029 Uiso 1 1 calc R U . . .
 H40B H 1.042506 0.214463 0.531523 0.029 Uiso 1 1 calc R U . . .
 C41 C 1.22384(14) 0.15469(12) 0.54860(5) 0.0317(3) Uani 1 1 d . . . . .
 H41A H 1.249176 0.198385 0.529830 0.048 Uiso 1 1 calc R U . . .
 H41B H 1.287076 0.091248 0.549454 0.048 Uiso 1 1 calc R U . . .
 H41C H 1.214982 0.178064 0.573082 0.048 Uiso 1 1 calc R U . . .
 C42 C 1.11776(14) -0.00467(11) 0.57960(5) 0.0305(3) Uani 1 1 d . . . . .
 H42A H 1.129824 -0.038887 0.557232 0.037 Uiso 1 1 calc R U . . .
 H42B H 1.200516 -0.006243 0.586597 0.037 Uiso 1 1 calc R U . . .
 C43 C 1.06315(16) -0.05706(11) 0.61146(5) 0.0343(4) Uani 1 1 d . . . . .
 H43A H 0.981225 -0.056074 0.604794 0.051 Uiso 1 1 calc R U . . .
 H43B H 1.054701 -0.025586 0.634106 0.051 Uiso 1 1 calc R U . . .
 H43C H 1.118458 -0.123169 0.615946 0.051 Uiso 1 1 calc R U . . .
 C44 C 0.75631(18) 0.76776(13) 0.70255(5) 0.0378(4) Uani 1 1 d . . . . .
 H44A H 0.777942 0.716845 0.723670 0.045 Uiso 1 1 calc R U . . .
 H44B H 0.674301 0.773322 0.693519 0.045 Uiso 1 1 calc R U . . .
 C45 C 0.75388(19) 0.86141(13) 0.71436(5) 0.0422(4) Uani 1 1 d . . . . .
 H45A H 0.700766 0.916231 0.698193 0.051 Uiso 1 1 calc R U . . .
 H45B H 0.724458 0.867568 0.740656 0.051 Uiso 1 1 calc R U . . .
 C46 C 0.8889(2) 0.85314(17) 0.70926(7) 0.0560(5) Uani 1 1 d . . . . .
 H46A H 0.898173 0.916838 0.704498 0.067 Uiso 1 1 calc R U . . .
 H46B H 0.935663 0.818259 0.731583 0.067 Uiso 1 1 calc R U . . .
 C47 C 0.9334(2) 0.79872(16) 0.67603(6) 0.0501(5) Uani 1 1 d . . . . .
 H47A H 0.932656 0.842935 0.653194 0.060 Uiso 1 1 calc R U . . .
 H47B H 1.019338 0.754144 0.679462 0.060 Uiso 1 1 calc R U . . .
 C48 C 0.67194(17) 0.90282(12) 0.60082(5) 0.0373(4) Uani 1 1 d . . . . .
 H48A H 0.734487 0.933416 0.591693 0.045 Uiso 1 1 calc R U . . .
 H48B H 0.663222 0.901115 0.628305 0.045 Uiso 1 1 calc R U . . .
 C49 C 0.54796(16) 0.95587(12) 0.58296(6) 0.0407(4) Uani 1 1 d . . . . .
 H49A H 0.534199 1.025033 0.578281 0.049 Uiso 1 1 calc R U . . .
 H49B H 0.478411 0.945669 0.598909 0.049 Uiso 1 1 calc R U . . .
 C50 C 0.56052(16) 0.91212(14) 0.54642(5) 0.0411(4) Uani 1 1 d . . . . .
 H50A H 0.484494 0.897977 0.542099 0.049 Uiso 1 1 calc R U . . .
 H50B H 0.575802 0.955551 0.525073 0.049 Uiso 1 1 calc R U . . .
 C51 C 0.67194(16) 0.82072(15) 0.55168(5) 0.0407(4) Uani 1 1 d . . . . .
 H51A H 0.649395 0.765703 0.546317 0.049 Uiso 1 1 calc R U . . .
 H51B H 0.741777 0.825545 0.534558 0.049 Uiso 1 1 calc R U . . .
 C52 C 1.02099(15) 0.75909(11) 0.55529(4) 0.0298(3) Uani 1 1 d . . . . .
 H52A H 0.978512 0.828047 0.556739 0.036 Uiso 1 1 calc R U . . .
 H52B H 0.973412 0.736468 0.539081 0.036 Uiso 1 1 calc R U . . .
 C53 C 1.15325(15) 0.74040(12) 0.54004(5) 0.0333(3) Uani 1 1 d . . . . .
 H53A H 1.190129 0.785252 0.548163 0.040 Uiso 1 1 calc R U . . .
 H53B H 1.157578 0.744555 0.512474 0.040 Uiso 1 1 calc R U . . .
 C54 C 1.21663(15) 0.63901(12) 0.55752(5) 0.0328(3) Uani 1 1 d . . . . .
 H54A H 1.201092 0.591991 0.543458 0.039 Uiso 1 1 calc R U . . .
 H54B H 1.307426 0.624617 0.558834 0.039 Uiso 1 1 calc R U . . .
 C55 C 1.15493(15) 0.64001(12) 0.59602(5) 0.0333(3) Uani 1 1 d . . . . .
 H55A H 1.152532 0.575832 0.605581 0.040 Uiso 1 1 calc R U . . .
 H55B H 1.201030 0.660118 0.613571 0.040 Uiso 1 1 calc R U . . .
 N3 N 0.60910(14) 1.05083(10) 0.86178(4) 0.0338(3) Uani 1 1 d D . . . .
 C56 C 0.64138(15) 0.96320(12) 0.87996(4) 0.0315(3) Uani 1 1 d . . . . .
 C57 C 0.66525(15) 0.88142(12) 0.86122(4) 0.0323(3) Uani 1 1 d D . . . .
 H57 H 0.674906 0.896389 0.835100 0.039 Uiso 0.748(4) 1 calc R U P A 1
 H57A H 0.649095 0.895743 0.835376 0.039 Uiso 0.252(4) 1 calc R U P A 2
 C59 C 0.65659(18) 0.95994(13) 0.92212(5) 0.0399(4) Uani 1 1 d . . . . .
 C60 C 0.6462(2) 1.05751(14) 0.93333(5) 0.0499(5) Uani 1 1 d . . . . .
 H60A H 0.707632 1.081031 0.918777 0.075 Uiso 1 1 calc R U . . .
 H60B H 0.661811 1.051434 0.959946 0.075 Uiso 1 1 calc R U . . .
 H60C H 0.562476 1.102422 0.928412 0.075 Uiso 1 1 calc R U . . .
 C61 C 0.5556(2) 0.92853(14) 0.94395(5) 0.0499(5) Uani 1 1 d . . . . .
 H61A H 0.473793 0.974155 0.937265 0.075 Uiso 1 1 calc R U . . .
 H61B H 0.566379 0.925898 0.970729 0.075 Uiso 1 1 calc R U . . .
 H61C H 0.561571 0.865315 0.937917 0.075 Uiso 1 1 calc R U . . .
 C62 C 0.7853(2) 0.88984(17) 0.93215(6) 0.0558(6) Uani 1 1 d . . . . .
 H62A H 0.795999 0.828403 0.923354 0.084 Uiso 1 1 calc R U . . .
 H62B H 0.793070 0.881287 0.959273 0.084 Uiso 1 1 calc R U . . .
 H62C H 0.849288 0.914913 0.920259 0.084 Uiso 1 1 calc R U . . .
 C67 C 0.59383(17) 1.06157(11) 0.82264(4) 0.0328(3) Uani 1 1 d . . . . .
 C68 C 0.69720(17) 1.05784(11) 0.79803(4) 0.0340(4) Uani 1 1 d . . . . .
 C69 C 0.67889(19) 1.07172(12) 0.75958(5) 0.0375(4) Uani 1 1 d . . . . .
 H69 H 0.747563 1.068753 0.742709 0.045 Uiso 1 1 calc R U . . .
 C70 C 0.5631(2) 1.08958(12) 0.74577(5) 0.0419(4) Uani 1 1 d . . . . .
 H70 H 0.552881 1.098084 0.719601 0.050 Uiso 1 1 calc R U . . .
 C71 C 0.46204(19) 1.09515(13) 0.76991(5) 0.0435(4) Uani 1 1 d . . . . .
 H71 H 0.382507 1.108346 0.760063 0.052 Uiso 1 1 calc R U . . .
 C72 C 0.47453(18) 1.08172(13) 0.80858(5) 0.0401(4) Uani 1 1 d D . . . .
 C73 C 0.82483(18) 1.03765(14) 0.81327(5) 0.0405(4) Uani 1 1 d D U . . .
 H73 H 0.823610 1.001800 0.838494 0.049 Uiso 0.846(4) 1 calc R U P B 1
 H73A H 0.808876 1.059455 0.838721 0.049 Uiso 0.154(4) 1 calc R U P B 2
 Na2 Na 0.5823(7) 1.2146(5) 0.8679(2) 0.0560(16) Uani 0.530(7) 1 d D U P C 1
 O4 O 0.4245(8) 1.2922(7) 0.9069(2) 0.070(2) Uani 0.530(7) 1 d D U P C 1
 O5 O 0.7313(7) 1.2771(7) 0.8855(3) 0.066(2) Uani 0.530(7) 1 d D U P C 1
 O6 O 0.5163(14) 1.3378(9) 0.8212(3) 0.049(2) Uani 0.530(7) 1 d D U P C 1
 N4 N 0.6686(3) 0.7420(2) 0.90451(9) 0.0262(6) Uani 0.748(4) 1 d D U P A 1
 C58 C 0.6794(4) 0.7809(3) 0.87019(14) 0.0269(9) Uani 0.748(4) 1 d D U P A 1
 C63 C 0.7120(7) 0.7230(5) 0.83547(15) 0.0317(11) Uani 0.81(3) 1 d . U P A 1
 C64 C 0.8267(7) 0.7392(3) 0.81406(15) 0.0391(11) Uani 0.81(3) 1 d . U P A 1
 H64A H 0.806103 0.806625 0.804461 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H64B H 0.850573 0.700248 0.793208 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H64C H 0.895998 0.721170 0.830945 0.059 Uiso 0.81(3) 1 calc R U P A 1
 C65 C 0.5997(8) 0.7599(4) 0.80958(14) 0.0390(11) Uani 0.81(3) 1 d . U P A 1
 H65A H 0.525982 0.752052 0.823299 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H65B H 0.618227 0.723523 0.787969 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H65C H 0.583867 0.827451 0.801078 0.059 Uiso 0.81(3) 1 calc R U P A 1
 C66 C 0.7434(8) 0.6156(5) 0.84415(19) 0.0394(13) Uani 0.81(3) 1 d . U P A 1
 H66A H 0.817074 0.589833 0.859421 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H66B H 0.760147 0.586110 0.820810 0.059 Uiso 0.81(3) 1 calc R U P A 1
 H66C H 0.673017 0.601872 0.857810 0.059 Uiso 0.81(3) 1 calc R U P A 1
 C74 C 0.8497(2) 1.12721(18) 0.81990(7) 0.0483(6) Uani 0.846(4) 1 d D U P B 1
 H74A H 0.921142 1.108956 0.836397 0.058 Uiso 0.846(4) 1 calc R U P B 1
 H74B H 0.776313 1.167962 0.833303 0.058 Uiso 0.846(4) 1 calc R U P B 1
 C75 C 0.8770(5) 1.1856(3) 0.78505(15) 0.0588(11) Uani 0.846(4) 1 d D U P B 1
 H75A H 0.808547 1.202058 0.767948 0.088 Uiso 0.846(4) 1 calc R U P B 1
 H75B H 0.954430 1.148395 0.772813 0.088 Uiso 0.846(4) 1 calc R U P B 1
 H75C H 0.885852 1.244030 0.791858 0.088 Uiso 0.846(4) 1 calc R U P B 1
 C76 C 0.9285(2) 0.97078(17) 0.79074(7) 0.0428(6) Uani 0.846(4) 1 d D U P B 1
 H76A H 0.903383 0.916359 0.786110 0.051 Uiso 0.846(4) 1 calc R U P B 1
 H76B H 0.940122 1.005206 0.766267 0.051 Uiso 0.846(4) 1 calc R U P B 1
 C77 C 1.0515(3) 0.9332(3) 0.81054(10) 0.0695(9) Uani 0.846(4) 1 d D U P B 1
 H77A H 1.078494 0.986602 0.814294 0.104 Uiso 0.846(4) 1 calc R U P B 1
 H77B H 1.114429 0.889859 0.795290 0.104 Uiso 0.846(4) 1 calc R U P B 1
 H77C H 1.040584 0.898859 0.834761 0.104 Uiso 0.846(4) 1 calc R U P B 1
 C78 C 0.3612(3) 1.0825(2) 0.83465(8) 0.0403(7) Uani 0.824(4) 1 d D U P D 1
 H78 H 0.378532 1.100962 0.858715 0.048 Uiso 0.824(4) 1 calc R U P D 1
 C79 C 0.2363(2) 1.15793(19) 0.82213(7) 0.0505(7) Uani 0.824(4) 1 d D U P D 1
 H79A H 0.212903 1.140989 0.798868 0.061 Uiso 0.824(4) 1 calc R U P D 1
 H79B H 0.171185 1.155130 0.841455 0.061 Uiso 0.824(4) 1 calc R U P D 1
 C80 C 0.2376(3) 1.2587(2) 0.81543(8) 0.0566(7) Uani 0.824(4) 1 d D U P D 1
 H80A H 0.296471 1.263840 0.794809 0.085 Uiso 0.824(4) 1 calc R U P D 1
 H80B H 0.262985 1.275882 0.838039 0.085 Uiso 0.824(4) 1 calc R U P D 1
 H80C H 0.154171 1.302067 0.809083 0.085 Uiso 0.824(4) 1 calc R U P D 1
 C81 C 0.3443(3) 0.9846(2) 0.84457(8) 0.0488(7) Uani 0.824(4) 1 d D U P D 1
 H81A H 0.313323 0.968262 0.822420 0.059 Uiso 0.824(4) 1 calc R U P D 1
 H81B H 0.427010 0.936488 0.849685 0.059 Uiso 0.824(4) 1 calc R U P D 1
 C82 C 0.2577(3) 0.9760(2) 0.87732(9) 0.0608(8) Uani 0.824(4) 1 d D U P D 1
 H82A H 0.173221 1.018530 0.871736 0.091 Uiso 0.824(4) 1 calc R U P D 1
 H82B H 0.285331 0.993841 0.899411 0.091 Uiso 0.824(4) 1 calc R U P D 1
 H82C H 0.258292 0.910159 0.882116 0.091 Uiso 0.824(4) 1 calc R U P D 1
 C83 C 0.6738(4) 0.6513(2) 0.92072(10) 0.0258(7) Uani 0.748(4) 1 d . U P A 1
 C84 C 0.5629(3) 0.6288(2) 0.92847(9) 0.0301(7) Uani 0.748(4) 1 d D U P A 1
 C85 C 0.5676(3) 0.5444(2) 0.95057(9) 0.0346(7) Uani 0.748(4) 1 d . . P A 1
 H85 H 0.493016 0.529869 0.955856 0.041 Uiso 0.748(4) 1 calc R U P A 1
 C86 C 0.6776(4) 0.4813(3) 0.96506(10) 0.0345(7) Uani 0.748(4) 1 d . . P A 1
 H86 H 0.678488 0.424594 0.980287 0.041 Uiso 0.748(4) 1 calc R U P A 1
 C87 C 0.7861(4) 0.5022(2) 0.95693(9) 0.0294(8) Uani 0.748(4) 1 d . . P A 1
 H87 H 0.862024 0.459019 0.966562 0.035 Uiso 0.748(4) 1 calc R U P A 1
 C88 C 0.7865(4) 0.5852(3) 0.93499(10) 0.0280(7) Uani 0.748(4) 1 d D . P A 1
 C89 C 0.4387(3) 0.6936(2) 0.91273(9) 0.0356(7) Uani 0.748(4) 1 d D U P A 1
 H89 H 0.450400 0.753613 0.900353 0.043 Uiso 0.748(4) 1 calc R U P A 1
 C90 C 0.3385(2) 0.71978(19) 0.94298(8) 0.0408(6) Uani 0.748(4) 1 d D U P A 1
 H90A H 0.324698 0.660866 0.954879 0.049 Uiso 0.748(4) 1 calc R U P A 1
 H90B H 0.260202 0.761035 0.931267 0.049 Uiso 0.748(4) 1 calc R U P A 1
 C91 C 0.3663(4) 0.7709(3) 0.97330(10) 0.0524(8) Uani 0.748(4) 1 d D U P A 1
 H91A H 0.372525 0.832364 0.962279 0.079 Uiso 0.748(4) 1 calc R U P A 1
 H91B H 0.445083 0.731828 0.984636 0.079 Uiso 0.748(4) 1 calc R U P A 1
 H91C H 0.299156 0.781514 0.992448 0.079 Uiso 0.748(4) 1 calc R U P A 1
 C92 C 0.3997(5) 0.6453(4) 0.88286(18) 0.0472(11) Uani 0.748(4) 1 d D U P A 1
 H92A H 0.471471 0.621853 0.865367 0.057 Uiso 0.748(4) 1 calc R U P A 1
 H92B H 0.379873 0.589213 0.895296 0.057 Uiso 0.748(4) 1 calc R U P A 1
 C93 C 0.2886(6) 0.7092(6) 0.8605(2) 0.0618(15) Uani 0.748(4) 1 d D U P A 1
 H93A H 0.271006 0.673400 0.841998 0.093 Uiso 0.748(4) 1 calc R U P A 1
 H93B H 0.307396 0.764558 0.847683 0.093 Uiso 0.748(4) 1 calc R U P A 1
 H93C H 0.215773 0.730568 0.877319 0.093 Uiso 0.748(4) 1 calc R U P A 1
 C94 C 0.9085(3) 0.60448(19) 0.92752(8) 0.0324(6) Uani 0.748(4) 1 d D U P A 1
 H94 H 0.895962 0.657441 0.906820 0.039 Uiso 0.748(4) 1 calc R U P A 1
 C95 C 1.0144(3) 0.51612(19) 0.91475(9) 0.0455(7) Uani 0.748(4) 1 d D U P A 1
 H95A H 1.062095 0.480417 0.936811 0.055 Uiso 0.748(4) 1 calc R U P A 1
 H95B H 0.976115 0.473902 0.905198 0.055 Uiso 0.748(4) 1 calc R U P A 1
 C96 C 1.1036(3) 0.5379(3) 0.88522(13) 0.0608(9) Uani 0.748(4) 1 d D U P A 1
 H96A H 1.058569 0.569690 0.862594 0.091 Uiso 0.748(4) 1 calc R U P A 1
 H96B H 1.168127 0.478441 0.879560 0.091 Uiso 0.748(4) 1 calc R U P A 1
 H96C H 1.142357 0.579685 0.894255 0.091 Uiso 0.748(4) 1 calc R U P A 1
 C97 C 0.9396(3) 0.6391(2) 0.96246(11) 0.0364(6) Uani 0.748(4) 1 d D . P A 1
 H97A H 0.867509 0.693937 0.969308 0.044 Uiso 0.748(4) 1 calc R U P A 1
 H97B H 0.950770 0.587543 0.983254 0.044 Uiso 0.748(4) 1 calc R U P A 1
 C98 C 1.0543(3) 0.6688(2) 0.95877(10) 0.0542(8) Uani 0.748(4) 1 d D . P A 1
 H98A H 1.045052 0.719605 0.938161 0.081 Uiso 0.748(4) 1 calc R U P A 1
 H98B H 1.127612 0.613994 0.953762 0.081 Uiso 0.748(4) 1 calc R U P A 1
 H98C H 1.064607 0.692040 0.982012 0.081 Uiso 0.748(4) 1 calc R U P A 1
 C99 C 0.4482(9) 1.3427(8) 0.9346(2) 0.095(3) Uani 0.530(7) 1 d D U P C 1
 H99A H 0.452474 1.405379 0.923541 0.114 Uiso 0.530(7) 1 calc R U P C 1
 H99B H 0.527289 1.305919 0.946878 0.114 Uiso 0.530(7) 1 calc R U P C 1
 C100 C 0.3363(6) 1.3551(6) 0.9628(2) 0.092(3) Uani 0.530(7) 1 d D U P C 1
 H10A H 0.360383 1.356657 0.988383 0.111 Uiso 0.530(7) 1 calc R U P C 1
 H10B H 0.266369 1.413791 0.955581 0.111 Uiso 0.530(7) 1 calc R U P C 1
 C101 C 0.3045(10) 1.2690(8) 0.9599(3) 0.118(3) Uani 0.530(7) 1 d D U P C 1
 H10C H 0.360130 1.212722 0.974793 0.141 Uiso 0.530(7) 1 calc R U P C 1
 H10D H 0.217120 1.277838 0.968094 0.141 Uiso 0.530(7) 1 calc R U P C 1
 C102 C 0.3236(11) 1.2597(9) 0.9205(3) 0.105(4) Uani 0.530(7) 1 d D U P C 1
 H10E H 0.343184 1.192375 0.916158 0.126 Uiso 0.530(7) 1 calc R U P C 1
 H10F H 0.247163 1.298279 0.907177 0.126 Uiso 0.530(7) 1 calc R U P C 1
 C103 C 0.7526(8) 1.3608(8) 0.8671(4) 0.060(2) Uani 0.530(7) 1 d D U P C 1
 H10G H 0.712442 1.415917 0.881370 0.071 Uiso 0.530(7) 1 calc R U P C 1
 H10H H 0.719257 1.376205 0.841705 0.071 Uiso 0.530(7) 1 calc R U P C 1
 C104 C 0.8897(7) 1.3369(6) 0.8653(2) 0.0691(19) Uani 0.530(7) 1 d D U P C 1
 H10I H 0.927154 1.303795 0.843174 0.083 Uiso 0.530(7) 1 calc R U P C 1
 H10J H 0.912987 1.394900 0.864572 0.083 Uiso 0.530(7) 1 calc R U P C 1
 C105 C 0.9292(9) 1.2737(8) 0.9001(4) 0.076(2) Uani 0.530(7) 1 d D U P C 1
 H10K H 0.936398 1.310659 0.920043 0.092 Uiso 0.530(7) 1 calc R U P C 1
 H10L H 1.010761 1.224307 0.896053 0.092 Uiso 0.530(7) 1 calc R U P C 1
 C106 C 0.8315(8) 1.2291(7) 0.9104(3) 0.082(3) Uani 0.530(7) 1 d D U P C 1
 H10M H 0.864618 1.160253 0.907582 0.098 Uiso 0.530(7) 1 calc R U P C 1
 H10N H 0.802191 1.237134 0.936636 0.098 Uiso 0.530(7) 1 calc R U P C 1
 C107 C 0.4400(9) 1.4331(7) 0.8243(2) 0.0552(19) Uani 0.530(7) 1 d D U P C 1
 H10O H 0.371678 1.434418 0.842929 0.066 Uiso 0.530(7) 1 calc R U P C 1
 H10P H 0.489572 1.468945 0.832731 0.066 Uiso 0.530(7) 1 calc R U P C 1
 C108 C 0.3908(8) 1.4755(5) 0.7898(2) 0.086(2) Uani 0.530(7) 1 d D U P C 1
 H10Q H 0.413940 1.533099 0.781784 0.104 Uiso 0.530(7) 1 calc R U P C 1
 H10R H 0.299018 1.494224 0.791212 0.104 Uiso 0.530(7) 1 calc R U P C 1
 C109 C 0.4445(8) 1.4029(8) 0.7630(3) 0.067(2) Uani 0.530(7) 1 d D U P C 1
 H10S H 0.380743 1.377572 0.756039 0.080 Uiso 0.530(7) 1 calc R U P C 1
 H10T H 0.477732 1.430879 0.740032 0.080 Uiso 0.530(7) 1 calc R U P C 1
 C110 C 0.5453(10) 1.3270(9) 0.7831(3) 0.050(2) Uani 0.530(7) 1 d D U P C 1
 H11A H 0.547928 1.263469 0.777580 0.060 Uiso 0.530(7) 1 calc R U P C 1
 H11B H 0.626902 1.334671 0.775851 0.060 Uiso 0.530(7) 1 calc R U P C 1
 Na2A Na 0.5582(7) 1.2133(4) 0.87178(18) 0.0357(9) Uani 0.470(7) 1 d D U P C
 2
 O4A O 0.3886(6) 1.2806(6) 0.91059(19) 0.0456(16) Uani 0.470(7) 1 d D U P C 2
 O5A O 0.6965(8) 1.2826(6) 0.8901(2) 0.0519(17) Uani 0.470(7) 1 d D U P C 2
 O6A O 0.4923(15) 1.3327(9) 0.8222(4) 0.050(3) Uani 0.470(7) 1 d D U P C 2
 N4A N 0.7093(8) 0.7507(7) 0.9066(3) 0.0310(18) Uani 0.252(4) 1 d D U P A 2
 C58A C 0.7067(14) 0.7863(10) 0.8727(4) 0.032(3) Uani 0.252(4) 1 d D U P A 2
 C63A C 0.743(3) 0.7362(15) 0.8358(7) 0.026(4) Uani 0.19(3) 1 d . . P A 2
 C64A C 0.864(3) 0.7484(18) 0.8192(7) 0.047(4) Uani 0.19(3) 1 d . U P A 2
 H64D H 0.847879 0.814553 0.808313 0.070 Uiso 0.19(3) 1 calc R U P A 2
 H64E H 0.897221 0.705830 0.799684 0.070 Uiso 0.19(3) 1 calc R U P A 2
 H64F H 0.924710 0.732771 0.838753 0.070 Uiso 0.19(3) 1 calc R U P A 2
 C65A C 0.640(3) 0.7672(17) 0.8096(6) 0.040(4) Uani 0.19(3) 1 d . U P A 2
 H65D H 0.564885 0.759594 0.822590 0.060 Uiso 0.19(3) 1 calc R U P A 2
 H65E H 0.662740 0.728119 0.788714 0.060 Uiso 0.19(3) 1 calc R U P A 2
 H65F H 0.623363 0.834213 0.800013 0.060 Uiso 0.19(3) 1 calc R U P A 2
 C66A C 0.772(3) 0.625(2) 0.8464(8) 0.037(4) Uani 0.19(3) 1 d . U P A 2
 H66D H 0.834653 0.601628 0.865384 0.055 Uiso 0.19(3) 1 calc R U P A 2
 H66E H 0.802227 0.592425 0.824085 0.055 Uiso 0.19(3) 1 calc R U P A 2
 H66F H 0.695114 0.613784 0.856112 0.055 Uiso 0.19(3) 1 calc R U P A 2
 C74A C 0.9056(15) 1.1007(11) 0.7899(4) 0.060(3) Uani 0.154(4) 1 d D U P B 2
 H74C H 0.977095 1.094319 0.805087 0.072 Uiso 0.154(4) 1 calc R U P B 2
 H74D H 0.940041 1.070931 0.766815 0.072 Uiso 0.154(4) 1 calc R U P B 2
 C75A C 0.841(3) 1.2062(15) 0.7789(9) 0.068(7) Uani 0.154(4) 1 d D U P B 2
 H75D H 0.785043 1.214479 0.758442 0.102 Uiso 0.154(4) 1 calc R U P B 2
 H75E H 0.902893 1.236833 0.770679 0.102 Uiso 0.154(4) 1 calc R U P B 2
 H75F H 0.792229 1.235395 0.800331 0.102 Uiso 0.154(4) 1 calc R U P B 2
 C76A C 0.9157(12) 0.9394(9) 0.8183(5) 0.062(3) Uani 0.154(4) 1 d D U P B 2
 H76C H 0.942231 0.919840 0.793035 0.074 Uiso 0.154(4) 1 calc R U P B 2
 H76D H 0.869356 0.897737 0.830263 0.074 Uiso 0.154(4) 1 calc R U P B 2
 C77A C 1.0307(15) 0.9158(18) 0.8396(6) 0.087(6) Uani 0.154(4) 1 d D U P B 2
 H77D H 1.084020 0.850394 0.836508 0.130 Uiso 0.154(4) 1 calc R U P B 2
 H77E H 1.008485 0.921697 0.866035 0.130 Uiso 0.154(4) 1 calc R U P B 2
 H77F H 1.075466 0.959837 0.830104 0.130 Uiso 0.154(4) 1 calc R U P B 2
 C78A C 0.3719(13) 1.1084(11) 0.8376(5) 0.060(3) Uani 0.176(4) 1 d D U P D 2
 H78A H 0.395507 1.095860 0.864286 0.072 Uiso 0.176(4) 1 calc R U P D 2
 C79A C 0.2902(11) 1.2081(12) 0.8238(4) 0.069(3) Uani 0.176(4) 1 d D U P D 2
 H79C H 0.332401 1.254161 0.826957 0.082 Uiso 0.176(4) 1 calc R U P D 2
 H79D H 0.275775 1.211681 0.796924 0.082 Uiso 0.176(4) 1 calc R U P D 2
 C80A C 0.1671(13) 1.2332(18) 0.8455(5) 0.104(6) Uani 0.176(4) 1 d D U P D 2
 H80D H 0.130939 1.182822 0.845111 0.156 Uiso 0.176(4) 1 calc R U P D 2
 H80E H 0.110291 1.293619 0.834066 0.156 Uiso 0.176(4) 1 calc R U P D 2
 H80F H 0.180398 1.239556 0.871328 0.156 Uiso 0.176(4) 1 calc R U P D 2
 C81A C 0.2859(13) 1.0602(10) 0.8258(5) 0.069(3) Uani 0.176(4) 1 d D U P D 2
 H81C H 0.210937 1.072163 0.842586 0.083 Uiso 0.176(4) 1 calc R U P D 2
 H81D H 0.259539 1.084785 0.800007 0.083 Uiso 0.176(4) 1 calc R U P D 2
 C82A C 0.3537(14) 0.9618(11) 0.8282(6) 0.072(4) Uani 0.176(4) 1 d D U P D 2
 H82D H 0.355779 0.938951 0.803878 0.109 Uiso 0.176(4) 1 calc R U P D 2
 H82E H 0.313672 0.927442 0.846919 0.109 Uiso 0.176(4) 1 calc R U P D 2
 H82F H 0.438846 0.950818 0.835343 0.109 Uiso 0.176(4) 1 calc R U P D 2
 C83A C 0.7180(11) 0.6580(9) 0.9219(3) 0.032(2) Uani 0.252(4) 1 d . U P A 2
 C84A C 0.6126(12) 0.6299(8) 0.9256(3) 0.032(2) Uani 0.252(4) 1 d D U P A 2
 C85A C 0.6227(11) 0.5393(8) 0.9456(3) 0.040(2) Uani 0.252(4) 1 d . . P A 2
 H85A H 0.553137 0.517811 0.948305 0.047 Uiso 0.252(4) 1 calc R U P A 2
 C86A C 0.7322(13) 0.4842(7) 0.9608(3) 0.032(2) Uani 0.252(4) 1 d . . P A 2
 H86A H 0.737539 0.424200 0.974077 0.038 Uiso 0.252(4) 1 calc R U P A 2
 C87A C 0.8346(11) 0.5116(9) 0.9579(4) 0.034(2) Uani 0.252(4) 1 d . . P A 2
 H87A H 0.908976 0.472217 0.969618 0.041 Uiso 0.252(4) 1 calc R U P A 2
 C88A C 0.8294(9) 0.5978(7) 0.9375(3) 0.027(2) Uani 0.252(4) 1 d D . P A 2
 C89A C 0.4877(10) 0.6888(8) 0.9089(3) 0.046(2) Uani 0.252(4) 1 d D U P A 2
 H89A H 0.514691 0.729542 0.888286 0.055 Uiso 0.252(4) 1 calc R U P A 2
 C90A C 0.4086(10) 0.7641(8) 0.9332(3) 0.070(2) Uani 0.252(4) 1 d D U P A 2
 H90C H 0.459434 0.801637 0.939311 0.084 Uiso 0.252(4) 1 calc R U P A 2
 H90D H 0.338327 0.808000 0.918449 0.084 Uiso 0.252(4) 1 calc R U P A 2
 C91A C 0.3577(16) 0.7278(14) 0.9683(5) 0.102(5) Uani 0.252(4) 1 d D U P A 2
 H91D H 0.426220 0.688584 0.984218 0.152 Uiso 0.252(4) 1 calc R U P A 2
 H91E H 0.308563 0.689152 0.962784 0.152 Uiso 0.252(4) 1 calc R U P A 2
 H91F H 0.304607 0.781481 0.981243 0.152 Uiso 0.252(4) 1 calc R U P A 2
 C92A C 0.4327(16) 0.6331(13) 0.8864(6) 0.050(3) Uani 0.252(4) 1 d D U P A 2
 H92C H 0.499473 0.594876 0.870152 0.060 Uiso 0.252(4) 1 calc R U P A 2
 H92D H 0.403547 0.588218 0.903983 0.060 Uiso 0.252(4) 1 calc R U P A 2
 C93A C 0.3263(16) 0.6942(16) 0.8625(7) 0.058(4) Uani 0.252(4) 1 d D U P A 2
 H93D H 0.354798 0.737285 0.844315 0.087 Uiso 0.252(4) 1 calc R U P A 2
 H93E H 0.258823 0.731548 0.878344 0.087 Uiso 0.252(4) 1 calc R U P A 2
 H93F H 0.296191 0.653480 0.849405 0.087 Uiso 0.252(4) 1 calc R U P A 2
 C94A C 0.9399(8) 0.6312(6) 0.9381(3) 0.0358(18) Uani 0.252(4) 1 d D U P A 2
 H94A H 0.931122 0.683112 0.917143 0.043 Uiso 0.252(4) 1 calc R U P A 2
 C95A C 1.0661(6) 0.5529(5) 0.9317(2) 0.044(2) Uani 0.252(4) 1 d D U P A 2
 H95C H 1.133092 0.581081 0.930666 0.053 Uiso 0.252(4) 1 calc R U P A 2
 H95D H 1.080634 0.503051 0.953184 0.053 Uiso 0.252(4) 1 calc R U P A 2
 C96A C 1.0745(10) 0.5061(8) 0.8959(3) 0.065(3) Uani 0.252(4) 1 d D U P A 2
 H96D H 1.054764 0.555361 0.874535 0.098 Uiso 0.252(4) 1 calc R U P A 2
 H96E H 1.015269 0.471387 0.897838 0.098 Uiso 0.252(4) 1 calc R U P A 2
 H96F H 1.159027 0.461771 0.892369 0.098 Uiso 0.252(4) 1 calc R U P A 2
 C97A C 0.9326(7) 0.6761(6) 0.9745(3) 0.0361(19) Uani 0.252(4) 1 d D . P A 2
 H97C H 0.850511 0.726454 0.976347 0.043 Uiso 0.252(4) 1 calc R U P A 2
 H97D H 0.936810 0.626598 0.995742 0.043 Uiso 0.252(4) 1 calc R U P A 2
 C98A C 1.0323(7) 0.7192(6) 0.9787(3) 0.046(2) Uani 0.252(4) 1 d D . P A 2
 H98D H 1.033992 0.764848 0.956929 0.069 Uiso 0.252(4) 1 calc R U P A 2
 H98E H 1.113383 0.668630 0.980689 0.069 Uiso 0.252(4) 1 calc R U P A 2
 H98F H 1.014038 0.751991 1.001294 0.069 Uiso 0.252(4) 1 calc R U P A 2
 C123 C 0.4001(7) 1.3306(5) 0.9408(2) 0.0548(17) Uani 0.470(7) 1 d D U P C 2
 H12A H 0.355575 1.399753 0.935312 0.066 Uiso 0.470(7) 1 calc R U P C 2
 H12B H 0.488748 1.320928 0.944373 0.066 Uiso 0.470(7) 1 calc R U P C 2
 C124 C 0.3458(7) 1.2925(7) 0.97449(16) 0.0681(18) Uani 0.470(7) 1 d D U P C
 2
 H12C H 0.312007 1.341021 0.992152 0.082 Uiso 0.470(7) 1 calc R U P C 2
 H12D H 0.407953 1.235786 0.987182 0.082 Uiso 0.470(7) 1 calc R U P C 2
 C125 C 0.2432(7) 1.2665(5) 0.95955(18) 0.0606(16) Uani 0.470(7) 1 d D U P C
 2
 H12E H 0.229960 1.210987 0.974931 0.073 Uiso 0.470(7) 1 calc R U P C 2
 H12F H 0.164096 1.320659 0.958728 0.073 Uiso 0.470(7) 1 calc R U P C 2
 C126 C 0.2904(9) 1.2431(9) 0.9218(2) 0.0620(19) Uani 0.470(7) 1 d D U P C 2
 H12G H 0.321531 1.173144 0.921413 0.074 Uiso 0.470(7) 1 calc R U P C 2
 H12H H 0.222142 1.270527 0.904029 0.074 Uiso 0.470(7) 1 calc R U P C 2
 C127 C 0.7084(10) 1.3680(7) 0.8691(4) 0.063(2) Uani 0.470(7) 1 d D U P C 2
 H12I H 0.652160 1.425324 0.879821 0.076 Uiso 0.470(7) 1 calc R U P C 2
 H12J H 0.687041 1.371563 0.842762 0.076 Uiso 0.470(7) 1 calc R U P C 2
 C128 C 0.8394(11) 1.3615(7) 0.8714(3) 0.077(2) Uani 0.470(7) 1 d D U P C 2
 H12K H 0.844655 1.423511 0.875997 0.092 Uiso 0.470(7) 1 calc R U P C 2
 H12L H 0.886160 1.342727 0.847843 0.092 Uiso 0.470(7) 1 calc R U P C 2
 C129 C 0.8915(10) 1.2865(9) 0.9035(4) 0.078(3) Uani 0.470(7) 1 d D U P C 2
 H12M H 0.961697 1.232800 0.894834 0.094 Uiso 0.470(7) 1 calc R U P C 2
 H12N H 0.920801 1.313770 0.922989 0.094 Uiso 0.470(7) 1 calc R U P C 2
 C130 C 0.7870(10) 1.2549(7) 0.9178(3) 0.074(2) Uani 0.470(7) 1 d D U P C 2
 H13A H 0.816134 1.184837 0.923784 0.089 Uiso 0.470(7) 1 calc R U P C 2
 H13B H 0.750572 1.284222 0.940829 0.089 Uiso 0.470(7) 1 calc R U P C 2
 C131 C 0.4075(10) 1.4255(9) 0.8300(3) 0.070(3) Uani 0.470(7) 1 d D U P C 2
 H13C H 0.354853 1.419334 0.852552 0.084 Uiso 0.470(7) 1 calc R U P C 2
 H13D H 0.454512 1.467614 0.834301 0.084 Uiso 0.470(7) 1 calc R U P C 2
 C132 C 0.3327(7) 1.4639(4) 0.79835(17) 0.0603(16) Uani 0.470(7) 1 d D U P C
 2
 H13E H 0.315448 1.533570 0.793824 0.072 Uiso 0.470(7) 1 calc R U P C 2
 H13F H 0.252323 1.452325 0.802806 0.072 Uiso 0.470(7) 1 calc R U P C 2
 C133 C 0.3996(10) 1.4178(10) 0.7654(3) 0.074(3) Uani 0.470(7) 1 d D U P C 2
 H13G H 0.427407 1.463060 0.747598 0.089 Uiso 0.470(7) 1 calc R U P C 2
 H13H H 0.346189 1.392826 0.752332 0.089 Uiso 0.470(7) 1 calc R U P C 2
 C134 C 0.5094(11) 1.3377(13) 0.7818(4) 0.057(3) Uani 0.470(7) 1 d D U P C 2
 H13I H 0.513694 1.276736 0.773147 0.069 Uiso 0.470(7) 1 calc R U P C 2
 H13J H 0.587737 1.350230 0.773964 0.069 Uiso 0.470(7) 1 calc R U P C 2
 C115 C 0.3260(3) 0.8213(2) 0.73854(8) 0.0734(7) Uani 1 1 d D U . . .
 H11F H 0.328520 0.851607 0.761061 0.088 Uiso 0.573(6) 1 calc R U P E 1
 H11G H 0.410388 0.802041 0.726673 0.088 Uiso 0.573(6) 1 calc R U P E 1
 H11H H 0.330502 0.849245 0.761501 0.088 Uiso 0.427(6) 1 calc R U P E 2
 H11I H 0.411191 0.781800 0.731278 0.088 Uiso 0.427(6) 1 calc R U P E 2
 C111 C 0.3884(10) 1.0713(5) 0.6621(2) 0.071(2) Uani 0.573(6) 1 d D U P E 1
 H11J H 0.466663 1.060997 0.647436 0.107 Uiso 0.573(6) 1 calc R U P E 1
 H11K H 0.383226 1.114543 0.680709 0.107 Uiso 0.573(6) 1 calc R U P E 1
 H11L H 0.318324 1.099492 0.645446 0.107 Uiso 0.573(6) 1 calc R U P E 1
 C112 C 0.3838(5) 0.9767(4) 0.68155(17) 0.0696(15) Uani 0.573(6) 1 d D U P E
 1
 H11M H 0.446009 0.953265 0.701225 0.084 Uiso 0.573(6) 1 calc R U P E 1
 H11N H 0.405020 0.929270 0.663331 0.084 Uiso 0.573(6) 1 calc R U P E 1
 C113 C 0.2527(5) 0.9876(4) 0.69921(15) 0.0729(14) Uani 0.573(6) 1 d D U P E
 1
 H11O H 0.239418 1.023748 0.721070 0.087 Uiso 0.573(6) 1 calc R U P E 1
 H11P H 0.189374 1.024700 0.680857 0.087 Uiso 0.573(6) 1 calc R U P E 1
 C114 C 0.2347(8) 0.8927(7) 0.7114(3) 0.077(2) Uani 0.573(6) 1 d D U P E 1
 H11Q H 0.236988 0.861541 0.688744 0.093 Uiso 0.573(6) 1 calc R U P E 1
 H11R H 0.150146 0.905648 0.722962 0.093 Uiso 0.573(6) 1 calc R U P E 1
 C116 C 0.2876(7) 0.7333(5) 0.7498(2) 0.0680(18) Uani 0.573(6) 1 d . U P E 1
 H11S H 0.290274 0.701027 0.727697 0.102 Uiso 0.573(6) 1 calc R U P E 1
 H11T H 0.203012 0.752614 0.760766 0.102 Uiso 0.573(6) 1 calc R U P E 1
 H11U H 0.345059 0.689855 0.768089 0.102 Uiso 0.573(6) 1 calc R U P E 1
 C135 C 0.3693(14) 1.1047(10) 0.6576(5) 0.101(4) Uani 0.427(6) 1 d D U P E 2
 H13K H 0.341800 1.144859 0.634209 0.152 Uiso 0.427(6) 1 calc R U P E 2
 H13L H 0.456834 1.065437 0.654721 0.152 Uiso 0.427(6) 1 calc R U P E 2
 H13M H 0.360018 1.145112 0.677611 0.152 Uiso 0.427(6) 1 calc R U P E 2
 C136 C 0.2910(5) 1.0409(4) 0.66735(17) 0.0624(17) Uani 0.427(6) 1 d D U P E
 2
 H13N H 0.283449 1.012204 0.644865 0.075 Uiso 0.427(6) 1 calc R U P E 2
 H13O H 0.206445 1.079551 0.675516 0.075 Uiso 0.427(6) 1 calc R U P E 2
 C137 C 0.3483(7) 0.9611(5) 0.6985(2) 0.0650(18) Uani 0.427(6) 1 d D U P E 2
 H13P H 0.433114 0.922969 0.690318 0.078 Uiso 0.427(6) 1 calc R U P E 2
 H13Q H 0.355662 0.990076 0.720935 0.078 Uiso 0.427(6) 1 calc R U P E 2
 C138 C 0.2749(10) 0.8984(8) 0.7083(4) 0.080(3) Uani 0.427(6) 1 d D U P E 2
 H13R H 0.268379 0.869396 0.685767 0.096 Uiso 0.427(6) 1 calc R U P E 2
 H13S H 0.189754 0.937205 0.715934 0.096 Uiso 0.427(6) 1 calc R U P E 2
 C139 C 0.2415(13) 0.7578(10) 0.7462(5) 0.122(5) Uani 0.427(6) 1 d D U P E 2
 H13T H 0.238365 0.729333 0.723575 0.183 Uiso 0.427(6) 1 calc R U P E 2
 H13U H 0.157369 0.796981 0.753572 0.183 Uiso 0.427(6) 1 calc R U P E 2
 H13V H 0.275712 0.707212 0.766360 0.183 Uiso 0.427(6) 1 calc R U P E 2
 C117 C 0.0542(18) 1.0184(15) 0.9742(8) 0.148(5) Uani 0.278(3) 1 d G U P F -2
 H117 H 0.100157 1.041554 0.954662 0.178 Uiso 0.278(3) 1 calc R U P F -2
 C122 C 0.0525(18) 0.9258(14) 0.9762(7) 0.159(5) Uani 0.278(3) 1 d G U P F -2
 H122 H 0.097366 0.885643 0.957952 0.190 Uiso 0.278(3) 1 calc R U P F -2
 C121 C -0.0147(17) 0.8919(13) 1.0048(7) 0.139(5) Uani 0.278(3) 1 d G U P F -2
 H121 H -0.015870 0.828642 1.006121 0.167 Uiso 0.278(3) 1 calc R U P F -2
 C120 C -0.0803(16) 0.9507(14) 1.0314(7) 0.134(5) Uani 0.278(3) 1 d G U P F -2
 H120 H -0.126314 0.927551 1.051003 0.161 Uiso 0.278(3) 1 calc R U P F -2
 C119 C -0.0787(17) 1.0433(14) 1.0295(7) 0.157(5) Uani 0.278(3) 1 d G U P F -2
 H119 H -0.123523 1.083462 1.047714 0.188 Uiso 0.278(3) 1 calc R U P F -2
 C118 C -0.0114(18) 1.0772(13) 1.0009(8) 0.147(5) Uani 0.278(3) 1 d G U P F -2
 H118 H -0.010287 1.140465 0.999545 0.176 Uiso 0.278(3) 1 calc R U P F -2
 C145 C 0.0312(12) 0.9747(11) 0.9683(5) 0.149(5) Uani 0.222(3) 1 d G U P F -1
 H145 H -0.017638 0.941808 0.959804 0.179 Uiso 0.222(3) 1 calc R U P F -1
 C144 C 0.0953(12) 1.0201(11) 0.9428(4) 0.143(5) Uani 0.222(3) 1 d G U P F -1
 H144 H 0.090339 1.018303 0.916833 0.171 Uiso 0.222(3) 1 calc R U P F -1
 C143 C 0.1668(12) 1.0682(10) 0.9553(4) 0.117(4) Uani 0.222(3) 1 d G U P F -1
 H143 H 0.210648 1.099211 0.937827 0.140 Uiso 0.222(3) 1 calc R U P F -1
 C142 C 0.1741(13) 1.0708(11) 0.9933(4) 0.172(5) Uani 0.222(3) 1 d G U P F -1
 H142 H 0.222979 1.103628 1.001791 0.206 Uiso 0.222(3) 1 calc R U P F -1
 C141 C 0.1100(14) 1.0253(13) 1.0188(4) 0.170(5) Uani 0.222(3) 1 d G U P F -1
 H141 H 0.115003 1.027134 1.044761 0.204 Uiso 0.222(3) 1 calc R U P F -1
 C140 C 0.0385(12) 0.9773(11) 1.0063(4) 0.131(5) Uani 0.222(3) 1 d G U P F -1
 H140 H -0.005307 0.946225 1.023769 0.157 Uiso 0.222(3) 1 calc R U P F -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Na1 O1 2.2733(12) . ?
 Na1 O2 2.3201(12) . ?
 Na1 O3 2.3396(12) . ?
 Na1 N1 2.3606(12) . ?
 Na1 C12 2.9523(15) . ?
 O1 C44 1.441(2) . ?
 O1 C47 1.434(2) . ?
 O2 C48 1.435(2) . ?
 O2 C51 1.435(2) . ?
 O3 C52 1.4462(18) . ?
 O3 C55 1.443(2) . ?
 N1 C1 1.3314(18) . ?
 N1 C12 1.4201(18) . ?
 N2 C3 1.3032(19) . ?
 N2 C28 1.3850(18) . ?
 C1 C2 1.4183(19) . ?
 C1 C4 1.5403(19) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.428(2) . ?
 C3 C8 1.5743(19) . ?
 C4 C5 1.529(2) . ?
 C4 C6 1.532(2) . ?
 C4 C7 1.530(2) . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 C9 1.535(2) . ?
 C8 C10 1.540(2) . ?
 C8 C11 1.530(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10U 0.9800 . ?
 C10 H10V 0.9800 . ?
 C10 H10W 0.9800 . ?
 C11 H11C 0.9800 . ?
 C11 H11D 0.9800 . ?
 C11 H11E 0.9800 . ?
 C12 C13 1.410(2) . ?
 C12 C17 1.415(2) . ?
 C13 C14 1.398(2) . ?
 C13 C18 1.523(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.386(2) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.381(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.396(2) . ?
 C17 C23 1.519(2) . ?
 C18 H18 1.0000 . ?
 C18 C19 1.544(2) . ?
 C18 C21 1.534(2) . ?
 C19 H19A 0.9900 . ?
 C19 H19B 0.9900 . ?
 C19 C20 1.522(2) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9900 . ?
 C21 H21B 0.9900 . ?
 C21 C22 1.521(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23 1.0000 . ?
 C23 C24 1.537(2) . ?
 C23 C26 1.540(3) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.513(3) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.517(3) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.422(2) . ?
 C28 C33 1.423(2) . ?
 C29 C30 1.391(2) . ?
 C29 C34 1.522(2) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.386(2) . ?
 C31 H31 0.9500 . ?
 C31 C32 1.388(2) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.393(2) . ?
 C33 C39 1.518(2) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.554(3) . ?
 C34 C37 1.540(2) . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C35 C36 1.518(3) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C38 1.526(3) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39 1.0000 . ?
 C39 C40 1.5422(19) . ?
 C39 C42 1.5379(19) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.527(2) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.526(2) . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C45 1.512(2) . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C46 1.505(3) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.500(3) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C48 C49 1.518(2) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C50 1.526(3) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 C51 1.526(3) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.516(2) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.522(2) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.513(2) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 N3 C56 1.337(2) . ?
 N3 C67 1.422(2) . ?
 N3 Na2 2.410(7) . ?
 N3 Na2A 2.378(6) . ?
 C56 C57 1.415(2) . ?
 C56 C59 1.541(2) . ?
 C57 H57 0.9500 . ?
 C57 H57A 0.9500 . ?
 C57 C58 1.458(4) . ?
 C57 C58A 1.362(13) . ?
 C59 C60 1.534(3) . ?
 C59 C61 1.522(3) . ?
 C59 C62 1.529(3) . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C67 C68 1.415(3) . ?
 C67 C72 1.414(3) . ?
 C67 Na2 2.951(7) . ?
 C67 Na2A 2.970(5) . ?
 C68 C69 1.401(2) . ?
 C68 C73 1.519(3) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.378(3) . ?
 C70 H70 0.9500 . ?
 C70 C71 1.381(3) . ?
 C71 H71 0.9500 . ?
 C71 C72 1.399(2) . ?
 C72 C78 1.542(4) . ?
 C72 C78A 1.497(13) . ?
 C73 H73 1.0000 . ?
 C73 H73A 1.0000 . ?
 C73 C74 1.516(3) . ?
 C73 C76 1.528(3) . ?
 C73 C74A 1.654(11) . ?
 C73 C76A 1.486(11) . ?
 Na2 O4 2.285(8) . ?
 Na2 O5 2.365(9) . ?
 Na2 O6 2.302(9) . ?
 O4 C99 1.424(9) . ?
 O4 C102 1.430(10) . ?
 O5 C103 1.433(10) . ?
 O5 C106 1.440(9) . ?
 O6 C107 1.415(9) . ?
 O6 C110 1.411(10) . ?
 N4 C58 1.319(5) . ?
 N4 C83 1.396(5) . ?
 C58 C63 1.570(8) . ?
 C63 C64 1.548(6) . ?
 C63 C65 1.549(6) . ?
 C63 C66 1.524(8) . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.516(6) . ?
 C75 H75A 0.9800 . ?
 C75 H75B 0.9800 . ?
 C75 H75C 0.9800 . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.523(3) . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78 1.0000 . ?
 C78 C79 1.549(3) . ?
 C78 C81 1.541(4) . ?
 C79 H79A 0.9900 . ?
 C79 H79B 0.9900 . ?
 C79 C80 1.507(4) . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.507(4) . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C83 C84 1.420(4) . ?
 C83 C88 1.420(5) . ?
 C84 C85 1.395(5) . ?
 C84 C89 1.527(4) . ?
 C85 H85 0.9500 . ?
 C85 C86 1.386(5) . ?
 C86 H86 0.9500 . ?
 C86 C87 1.383(5) . ?
 C87 H87 0.9500 . ?
 C87 C88 1.390(5) . ?
 C88 C94 1.517(4) . ?
 C89 H89 1.0000 . ?
 C89 C90 1.510(4) . ?
 C89 C92 1.545(6) . ?
 C90 H90A 0.9900 . ?
 C90 H90B 0.9900 . ?
 C90 C91 1.526(4) . ?
 C91 H91A 0.9800 . ?
 C91 H91B 0.9800 . ?
 C91 H91C 0.9800 . ?
 C92 H92A 0.9900 . ?
 C92 H92B 0.9900 . ?
 C92 C93 1.524(6) . ?
 C93 H93A 0.9800 . ?
 C93 H93B 0.9800 . ?
 C93 H93C 0.9800 . ?
 C94 H94 1.0000 . ?
 C94 C95 1.557(4) . ?
 C94 C97 1.535(4) . ?
 C95 H95A 0.9900 . ?
 C95 H95B 0.9900 . ?
 C95 C96 1.504(4) . ?
 C96 H96A 0.9800 . ?
 C96 H96B 0.9800 . ?
 C96 H96C 0.9800 . ?
 C97 H97A 0.9900 . ?
 C97 H97B 0.9900 . ?
 C97 C98 1.515(4) . ?
 C98 H98A 0.9800 . ?
 C98 H98B 0.9800 . ?
 C98 H98C 0.9800 . ?
 C99 H99A 0.9900 . ?
 C99 H99B 0.9900 . ?
 C99 C100 1.550(9) . ?
 C100 H10A 0.9900 . ?
 C100 H10B 0.9900 . ?
 C100 C101 1.475(11) . ?
 C101 H10C 0.9900 . ?
 C101 H10D 0.9900 . ?
 C101 C102 1.443(11) . ?
 C102 H10E 0.9900 . ?
 C102 H10F 0.9900 . ?
 C103 H10G 0.9900 . ?
 C103 H10H 0.9900 . ?
 C103 C104 1.484(8) . ?
 C104 H10I 0.9900 . ?
 C104 H10J 0.9900 . ?
 C104 C105 1.474(10) . ?
 C105 H10K 0.9900 . ?
 C105 H10L 0.9900 . ?
 C105 C106 1.488(10) . ?
 C106 H10M 0.9900 . ?
 C106 H10N 0.9900 . ?
 C107 H10O 0.9900 . ?
 C107 H10P 0.9900 . ?
 C107 C108 1.392(9) . ?
 C108 H10Q 0.9900 . ?
 C108 H10R 0.9900 . ?
 C108 C109 1.496(10) . ?
 C109 H10S 0.9900 . ?
 C109 H10T 0.9900 . ?
 C109 C110 1.476(9) . ?
 C110 H11A 0.9900 . ?
 C110 H11B 0.9900 . ?
 Na2A O4A 2.320(7) . ?
 Na2A O5A 2.341(8) . ?
 Na2A O6A 2.337(9) . ?
 O4A C123 1.442(8) . ?
 O4A C126 1.429(9) . ?
 O5A C127 1.447(9) . ?
 O5A C130 1.415(9) . ?
 O6A C131 1.451(10) . ?
 O6A C134 1.457(11) . ?
 N4A C58A 1.273(13) . ?
 N4A C83A 1.403(16) . ?
 C58A C63A 1.57(3) . ?
 C63A C64A 1.52(2) . ?
 C63A C65A 1.49(3) . ?
 C63A C66A 1.58(3) . ?
 C64A H64D 0.9800 . ?
 C64A H64E 0.9800 . ?
 C64A H64F 0.9800 . ?
 C65A H65D 0.9800 . ?
 C65A H65E 0.9800 . ?
 C65A H65F 0.9800 . ?
 C66A H66D 0.9800 . ?
 C66A H66E 0.9800 . ?
 C66A H66F 0.9800 . ?
 C74A H74C 0.9900 . ?
 C74A H74D 0.9900 . ?
 C74A C75A 1.518(14) . ?
 C75A H75D 0.9800 . ?
 C75A H75E 0.9800 . ?
 C75A H75F 0.9800 . ?
 C76A H76C 0.9900 . ?
 C76A H76D 0.9900 . ?
 C76A C77A 1.489(13) . ?
 C77A H77D 0.9800 . ?
 C77A H77E 0.9800 . ?
 C77A H77F 0.9800 . ?
 C78A H78A 1.0000 . ?
 C78A C79A 1.514(14) . ?
 C78A C81A 1.516(13) . ?
 C79A H79C 0.9900 . ?
 C79A H79D 0.9900 . ?
 C79A C80A 1.513(12) . ?
 C80A H80D 0.9800 . ?
 C80A H80E 0.9800 . ?
 C80A H80F 0.9800 . ?
 C81A H81C 0.9900 . ?
 C81A H81D 0.9900 . ?
 C81A C82A 1.411(13) . ?
 C82A H82D 0.9800 . ?
 C82A H82E 0.9800 . ?
 C82A H82F 0.9800 . ?
 C83A C84A 1.399(14) . ?
 C83A C88A 1.398(15) . ?
 C84A C85A 1.429(17) . ?
 C84A C89A 1.524(11) . ?
 C85A H85A 0.9500 . ?
 C85A C86A 1.357(15) . ?
 C86A H86A 0.9500 . ?
 C86A C87A 1.359(14) . ?
 C87A H87A 0.9500 . ?
 C87A C88A 1.391(17) . ?
 C88A C94A 1.513(11) . ?
 C89A H89A 1.0000 . ?
 C89A C90A 1.520(11) . ?
 C89A C92A 1.540(13) . ?
 C90A H90C 0.9900 . ?
 C90A H90D 0.9900 . ?
 C90A C91A 1.475(13) . ?
 C91A H91D 0.9800 . ?
 C91A H91E 0.9800 . ?
 C91A H91F 0.9800 . ?
 C92A H92C 0.9900 . ?
 C92A H92D 0.9900 . ?
 C92A C93A 1.505(12) . ?
 C93A H93D 0.9800 . ?
 C93A H93E 0.9800 . ?
 C93A H93F 0.9800 . ?
 C94A H94A 1.0000 . ?
 C94A C95A 1.546(8) . ?
 C94A C97A 1.539(10) . ?
 C95A H95C 0.9900 . ?
 C95A H95D 0.9900 . ?
 C95A C96A 1.531(11) . ?
 C96A H96D 0.9800 . ?
 C96A H96E 0.9800 . ?
 C96A H96F 0.9800 . ?
 C97A H97C 0.9900 . ?
 C97A H97D 0.9900 . ?
 C97A C98A 1.514(10) . ?
 C98A H98D 0.9800 . ?
 C98A H98E 0.9800 . ?
 C98A H98F 0.9800 . ?
 C123 H12A 0.9900 . ?
 C123 H12B 0.9900 . ?
 C123 C124 1.465(8) . ?
 C124 H12C 0.9900 . ?
 C124 H12D 0.9900 . ?
 C124 C125 1.511(8) . ?
 C125 H12E 0.9900 . ?
 C125 H12F 0.9900 . ?
 C125 C126 1.472(8) . ?
 C126 H12G 0.9900 . ?
 C126 H12H 0.9900 . ?
 C127 H12I 0.9900 . ?
 C127 H12J 0.9900 . ?
 C127 C128 1.476(10) . ?
 C128 H12K 0.9900 . ?
 C128 H12L 0.9900 . ?
 C128 C129 1.513(10) . ?
 C129 H12M 0.9900 . ?
 C129 H12N 0.9900 . ?
 C129 C130 1.466(11) . ?
 C130 H13A 0.9900 . ?
 C130 H13B 0.9900 . ?
 C131 H13C 0.9900 . ?
 C131 H13D 0.9900 . ?
 C131 C132 1.422(10) . ?
 C132 H13E 0.9900 . ?
 C132 H13F 0.9900 . ?
 C132 C133 1.485(10) . ?
 C133 H13G 0.9900 . ?
 C133 H13H 0.9900 . ?
 C133 C134 1.511(10) . ?
 C134 H13I 0.9900 . ?
 C134 H13J 0.9900 . ?
 C115 H11F 0.9900 . ?
 C115 H11G 0.9900 . ?
 C115 H11H 0.9900 . ?
 C115 H11I 0.9900 . ?
 C115 C114 1.526(9) . ?
 C115 C116 1.527(8) . ?
 C115 C138 1.482(10) . ?
 C115 C139 1.561(12) . ?
 C111 H11J 0.9800 . ?
 C111 H11K 0.9800 . ?
 C111 H11L 0.9800 . ?
 C111 C112 1.519(9) . ?
 C112 H11M 0.9900 . ?
 C112 H11N 0.9900 . ?
 C112 C113 1.549(7) . ?
 C113 H11O 0.9900 . ?
 C113 H11P 0.9900 . ?
 C113 C114 1.513(9) . ?
 C114 H11Q 0.9900 . ?
 C114 H11R 0.9900 . ?
 C116 H11S 0.9800 . ?
 C116 H11T 0.9800 . ?
 C116 H11U 0.9800 . ?
 C135 H13K 0.9800 . ?
 C135 H13L 0.9800 . ?
 C135 H13M 0.9800 . ?
 C135 C136 1.514(12) . ?
 C136 H13N 0.9900 . ?
 C136 H13O 0.9900 . ?
 C136 C137 1.539(8) . ?
 C137 H13P 0.9900 . ?
 C137 H13Q 0.9900 . ?
 C137 C138 1.457(11) . ?
 C138 H13R 0.9900 . ?
 C138 H13S 0.9900 . ?
 C139 H13T 0.9800 . ?
 C139 H13U 0.9800 . ?
 C139 H13V 0.9800 . ?
 C117 H117 0.9500 . ?
 C117 C122 1.3900 . ?
 C117 C118 1.3900 . ?
 C122 H122 0.9500 . ?
 C122 C121 1.3900 . ?
 C121 H121 0.9500 . ?
 C121 C120 1.3900 . ?
 C120 H120 0.9500 . ?
 C120 C119 1.3900 . ?
 C119 H119 0.9500 . ?
 C119 C118 1.3900 . ?
 C118 H118 0.9500 . ?
 C145 H145 0.9500 . ?
 C145 C144 1.3900 . ?
 C145 C140 1.3900 . ?
 C144 H144 0.9500 . ?
 C144 C143 1.3900 . ?
 C143 H143 0.9500 . ?
 C143 C142 1.3900 . ?
 C142 H142 0.9500 . ?
 C142 C141 1.3900 . ?
 C141 H141 0.9500 . ?
 C141 C140 1.3900 . ?
 C140 H140 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Na1 O2 95.78(5) . . ?
 O1 Na1 O3 96.75(4) . . ?
 O1 Na1 N1 114.90(5) . . ?
 O1 Na1 C12 87.94(4) . . ?
 O2 Na1 O3 97.14(4) . . ?
 O2 Na1 N1 122.77(5) . . ?
 O2 Na1 C12 121.44(5) . . ?
 O3 Na1 N1 123.41(4) . . ?
 O3 Na1 C12 140.54(4) . . ?
 N1 Na1 C12 28.30(4) . . ?
 C44 O1 Na1 129.50(10) . . ?
 C47 O1 Na1 120.01(10) . . ?
 C47 O1 C44 108.92(13) . . ?
 C48 O2 Na1 122.95(10) . . ?
 C51 O2 Na1 127.46(10) . . ?
 C51 O2 C48 105.84(13) . . ?
 C52 O3 Na1 118.74(9) . . ?
 C55 O3 Na1 123.45(9) . . ?
 C55 O3 C52 108.92(11) . . ?
 C1 N1 Na1 140.46(10) . . ?
 C1 N1 C12 119.48(11) . . ?
 C12 N1 Na1 99.68(8) . . ?
 C3 N2 C28 132.84(12) . . ?
 N1 C1 C2 121.45(13) . . ?
 N1 C1 C4 114.48(12) . . ?
 C2 C1 C4 124.04(12) . . ?
 C1 C2 H2 111.3 . . ?
 C1 C2 C3 137.34(13) . . ?
 C3 C2 H2 111.3 . . ?
 N2 C3 C2 123.80(13) . . ?
 N2 C3 C8 124.02(12) . . ?
 C2 C3 C8 112.07(12) . . ?
 C5 C4 C1 112.81(12) . . ?
 C5 C4 C6 106.81(12) . . ?
 C5 C4 C7 107.81(12) . . ?
 C6 C4 C1 110.02(12) . . ?
 C7 C4 C1 107.94(12) . . ?
 C7 C4 C6 111.47(12) . . ?
 C4 C5 H5A 109.5 . . ?
 C4 C5 H5B 109.5 . . ?
 C4 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C4 C6 H6A 109.5 . . ?
 C4 C6 H6B 109.5 . . ?
 C4 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C4 C7 H7A 109.5 . . ?
 C4 C7 H7B 109.5 . . ?
 C4 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C9 C8 C3 111.15(12) . . ?
 C9 C8 C10 110.13(15) . . ?
 C10 C8 C3 106.84(12) . . ?
 C11 C8 C3 115.04(12) . . ?
 C11 C8 C9 106.92(13) . . ?
 C11 C8 C10 106.64(12) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10U 109.5 . . ?
 C8 C10 H10V 109.5 . . ?
 C8 C10 H10W 109.5 . . ?
 H10U C10 H10V 109.5 . . ?
 H10U C10 H10W 109.5 . . ?
 H10V C10 H10W 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 C8 C11 H11D 109.5 . . ?
 C8 C11 H11E 109.5 . . ?
 H11C C11 H11D 109.5 . . ?
 H11C C11 H11E 109.5 . . ?
 H11D C11 H11E 109.5 . . ?
 N1 C12 Na1 52.02(6) . . ?
 C13 C12 Na1 99.90(9) . . ?
 C13 C12 N1 119.20(12) . . ?
 C13 C12 C17 120.00(13) . . ?
 C17 C12 Na1 112.40(9) . . ?
 C17 C12 N1 120.61(13) . . ?
 C12 C13 C18 120.30(13) . . ?
 C14 C13 C12 118.87(14) . . ?
 C14 C13 C18 120.82(13) . . ?
 C13 C14 H14 119.4 . . ?
 C15 C14 C13 121.23(15) . . ?
 C15 C14 H14 119.4 . . ?
 C14 C15 H15 120.1 . . ?
 C16 C15 C14 119.70(14) . . ?
 C16 C15 H15 120.1 . . ?
 C15 C16 H16 119.4 . . ?
 C15 C16 C17 121.26(14) . . ?
 C17 C16 H16 119.4 . . ?
 C12 C17 C23 119.74(13) . . ?
 C16 C17 C12 118.93(14) . . ?
 C16 C17 C23 121.33(14) . . ?
 C13 C18 H18 106.3 . . ?
 C13 C18 C19 111.62(12) . . ?
 C13 C18 C21 112.66(13) . . ?
 C19 C18 H18 106.3 . . ?
 C21 C18 H18 106.3 . . ?
 C21 C18 C19 113.19(12) . . ?
 C18 C19 H19A 108.5 . . ?
 C18 C19 H19B 108.5 . . ?
 H19A C19 H19B 107.5 . . ?
 C20 C19 C18 115.13(14) . . ?
 C20 C19 H19A 108.5 . . ?
 C20 C19 H19B 108.5 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C18 C21 H21A 108.9 . . ?
 C18 C21 H21B 108.9 . . ?
 H21A C21 H21B 107.7 . . ?
 C22 C21 C18 113.51(14) . . ?
 C22 C21 H21A 108.9 . . ?
 C22 C21 H21B 108.9 . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C17 C23 H23 106.5 . . ?
 C17 C23 C24 112.75(15) . . ?
 C17 C23 C26 111.47(14) . . ?
 C24 C23 H23 106.5 . . ?
 C24 C23 C26 112.65(15) . . ?
 C26 C23 H23 106.5 . . ?
 C23 C24 H24A 109.0 . . ?
 C23 C24 H24B 109.0 . . ?
 H24A C24 H24B 107.8 . . ?
 C25 C24 C23 112.84(19) . . ?
 C25 C24 H24A 109.0 . . ?
 C25 C24 H24B 109.0 . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 108.3 . . ?
 C23 C26 H26B 108.3 . . ?
 H26A C26 H26B 107.4 . . ?
 C27 C26 C23 115.75(17) . . ?
 C27 C26 H26A 108.3 . . ?
 C27 C26 H26B 108.3 . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 N2 C28 C29 121.03(12) . . ?
 N2 C28 C33 119.53(12) . . ?
 C29 C28 C33 118.84(13) . . ?
 C28 C29 C34 120.58(13) . . ?
 C30 C29 C28 119.40(13) . . ?
 C30 C29 C34 120.01(13) . . ?
 C29 C30 H30 119.2 . . ?
 C31 C30 C29 121.67(14) . . ?
 C31 C30 H30 119.2 . . ?
 C30 C31 H31 120.4 . . ?
 C30 C31 C32 119.15(13) . . ?
 C32 C31 H31 120.4 . . ?
 C31 C32 H32 119.2 . . ?
 C31 C32 C33 121.52(13) . . ?
 C33 C32 H32 119.2 . . ?
 C28 C33 C39 119.52(12) . . ?
 C32 C33 C28 119.38(13) . . ?
 C32 C33 C39 121.05(13) . . ?
 C29 C34 H34 106.7 . . ?
 C29 C34 C35 111.51(15) . . ?
 C29 C34 C37 112.04(13) . . ?
 C35 C34 H34 106.7 . . ?
 C37 C34 H34 106.7 . . ?
 C37 C34 C35 112.85(13) . . ?
 C34 C35 H35A 108.2 . . ?
 C34 C35 H35B 108.2 . . ?
 H35A C35 H35B 107.3 . . ?
 C36 C35 C34 116.43(14) . . ?
 C36 C35 H35A 108.2 . . ?
 C36 C35 H35B 108.2 . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37 H37A 109.0 . . ?
 C34 C37 H37B 109.0 . . ?
 H37A C37 H37B 107.8 . . ?
 C38 C37 C34 112.76(17) . . ?
 C38 C37 H37A 109.0 . . ?
 C38 C37 H37B 109.0 . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C33 C39 H39 107.5 . . ?
 C33 C39 C40 108.92(11) . . ?
 C33 C39 C42 114.18(12) . . ?
 C40 C39 H39 107.5 . . ?
 C42 C39 H39 107.5 . . ?
 C42 C39 C40 110.93(12) . . ?
 C39 C40 H40A 108.7 . . ?
 C39 C40 H40B 108.7 . . ?
 H40A C40 H40B 107.6 . . ?
 C41 C40 C39 114.36(12) . . ?
 C41 C40 H40A 108.7 . . ?
 C41 C40 H40B 108.7 . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C42 H42A 108.8 . . ?
 C39 C42 H42B 108.8 . . ?
 H42A C42 H42B 107.7 . . ?
 C43 C42 C39 113.80(13) . . ?
 C43 C42 H42A 108.8 . . ?
 C43 C42 H42B 108.8 . . ?
 C42 C43 H43A 109.5 . . ?
 C42 C43 H43B 109.5 . . ?
 C42 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 O1 C44 H44A 110.7 . . ?
 O1 C44 H44B 110.7 . . ?
 O1 C44 C45 105.40(14) . . ?
 H44A C44 H44B 108.8 . . ?
 C45 C44 H44A 110.7 . . ?
 C45 C44 H44B 110.7 . . ?
 C44 C45 H45A 111.5 . . ?
 C44 C45 H45B 111.5 . . ?
 H45A C45 H45B 109.3 . . ?
 C46 C45 C44 101.42(15) . . ?
 C46 C45 H45A 111.5 . . ?
 C46 C45 H45B 111.5 . . ?
 C45 C46 H46A 110.9 . . ?
 C45 C46 H46B 110.9 . . ?
 H46A C46 H46B 108.9 . . ?
 C47 C46 C45 104.17(17) . . ?
 C47 C46 H46A 110.9 . . ?
 C47 C46 H46B 110.9 . . ?
 O1 C47 C46 106.79(16) . . ?
 O1 C47 H47A 110.4 . . ?
 O1 C47 H47B 110.4 . . ?
 C46 C47 H47A 110.4 . . ?
 C46 C47 H47B 110.4 . . ?
 H47A C47 H47B 108.6 . . ?
 O2 C48 H48A 110.8 . . ?
 O2 C48 H48B 110.8 . . ?
 O2 C48 C49 104.63(14) . . ?
 H48A C48 H48B 108.9 . . ?
 C49 C48 H48A 110.8 . . ?
 C49 C48 H48B 110.8 . . ?
 C48 C49 H49A 111.1 . . ?
 C48 C49 H49B 111.1 . . ?
 C48 C49 C50 103.37(14) . . ?
 H49A C49 H49B 109.1 . . ?
 C50 C49 H49A 111.1 . . ?
 C50 C49 H49B 111.1 . . ?
 C49 C50 H50A 110.9 . . ?
 C49 C50 H50B 110.9 . . ?
 H50A C50 H50B 108.9 . . ?
 C51 C50 C49 104.26(14) . . ?
 C51 C50 H50A 110.9 . . ?
 C51 C50 H50B 110.9 . . ?
 O2 C51 C50 107.29(15) . . ?
 O2 C51 H51A 110.3 . . ?
 O2 C51 H51B 110.3 . . ?
 C50 C51 H51A 110.3 . . ?
 C50 C51 H51B 110.3 . . ?
 H51A C51 H51B 108.5 . . ?
 O3 C52 H52A 110.5 . . ?
 O3 C52 H52B 110.5 . . ?
 O3 C52 C53 106.03(12) . . ?
 H52A C52 H52B 108.7 . . ?
 C53 C52 H52A 110.5 . . ?
 C53 C52 H52B 110.5 . . ?
 C52 C53 H53A 111.5 . . ?
 C52 C53 H53B 111.5 . . ?
 C52 C53 C54 101.31(12) . . ?
 H53A C53 H53B 109.3 . . ?
 C54 C53 H53A 111.5 . . ?
 C54 C53 H53B 111.5 . . ?
 C53 C54 H54A 111.3 . . ?
 C53 C54 H54B 111.3 . . ?
 H54A C54 H54B 109.2 . . ?
 C55 C54 C53 102.19(13) . . ?
 C55 C54 H54A 111.3 . . ?
 C55 C54 H54B 111.3 . . ?
 O3 C55 C54 106.22(12) . . ?
 O3 C55 H55A 110.5 . . ?
 O3 C55 H55B 110.5 . . ?
 C54 C55 H55A 110.5 . . ?
 C54 C55 H55B 110.5 . . ?
 H55A C55 H55B 108.7 . . ?
 C56 N3 C67 118.47(14) . . ?
 C56 N3 Na2 143.7(2) . . ?
 C56 N3 Na2A 141.8(2) . . ?
 C67 N3 Na2 97.4(2) . . ?
 C67 N3 Na2A 99.74(19) . . ?
 N3 C56 C57 121.96(14) . . ?
 N3 C56 C59 114.01(15) . . ?
 C57 C56 C59 123.95(14) . . ?
 C56 C57 H57 110.7 . . ?
 C56 C57 H57A 113.5 . . ?
 C56 C57 C58 138.7(3) . . ?
 C58 C57 H57 110.7 . . ?
 C58A C57 C56 133.1(7) . . ?
 C58A C57 H57A 113.5 . . ?
 C60 C59 C56 112.13(14) . . ?
 C61 C59 C56 109.90(16) . . ?
 C61 C59 C60 107.62(16) . . ?
 C61 C59 C62 110.44(17) . . ?
 C62 C59 C56 108.33(15) . . ?
 C62 C59 C60 108.42(18) . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C59 C61 H61A 109.5 . . ?
 C59 C61 H61B 109.5 . . ?
 C59 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C59 C62 H62A 109.5 . . ?
 C59 C62 H62B 109.5 . . ?
 C59 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 N3 C67 Na2 54.08(17) . . ?
 N3 C67 Na2A 52.10(16) . . ?
 C68 C67 N3 119.48(15) . . ?
 C68 C67 Na2 103.00(18) . . ?
 C68 C67 Na2A 108.86(19) . . ?
 C72 C67 N3 119.92(16) . . ?
 C72 C67 C68 120.48(15) . . ?
 C72 C67 Na2 107.94(19) . . ?
 C72 C67 Na2A 103.82(19) . . ?
 C67 C68 C73 120.31(14) . . ?
 C69 C68 C67 118.40(17) . . ?
 C69 C68 C73 121.28(16) . . ?
 C68 C69 H69 119.4 . . ?
 C70 C69 C68 121.25(18) . . ?
 C70 C69 H69 119.4 . . ?
 C69 C70 H70 119.9 . . ?
 C69 C70 C71 120.13(16) . . ?
 C71 C70 H70 119.9 . . ?
 C70 C71 H71 119.4 . . ?
 C70 C71 C72 121.26(18) . . ?
 C72 C71 H71 119.4 . . ?
 C67 C72 C78 121.61(17) . . ?
 C67 C72 C78A 113.2(7) . . ?
 C71 C72 C67 118.45(18) . . ?
 C71 C72 C78 119.81(19) . . ?
 C71 C72 C78A 126.7(7) . . ?
 C68 C73 H73 105.6 . . ?
 C68 C73 H73A 105.4 . . ?
 C68 C73 C76 112.48(15) . . ?
 C68 C73 C74A 113.8(6) . . ?
 C74 C73 C68 112.99(17) . . ?
 C74 C73 H73 105.6 . . ?
 C74 C73 C76 113.73(18) . . ?
 C76 C73 H73 105.6 . . ?
 C74A C73 H73A 105.4 . . ?
 C76A C73 C68 121.5(6) . . ?
 C76A C73 H73A 105.4 . . ?
 C76A C73 C74A 103.9(9) . . ?
 N3 Na2 C67 28.54(9) . . ?
 O4 Na2 N3 117.3(4) . . ?
 O4 Na2 C67 128.5(4) . . ?
 O4 Na2 O5 96.6(4) . . ?
 O4 Na2 O6 90.7(5) . . ?
 O5 Na2 N3 127.8(4) . . ?
 O5 Na2 C67 134.0(4) . . ?
 O6 Na2 N3 124.4(5) . . ?
 O6 Na2 C67 96.1(5) . . ?
 O6 Na2 O5 91.1(6) . . ?
 C99 O4 Na2 120.1(6) . . ?
 C99 O4 C102 107.9(8) . . ?
 C102 O4 Na2 124.3(7) . . ?
 C103 O5 Na2 124.6(7) . . ?
 C103 O5 C106 107.8(8) . . ?
 C106 O5 Na2 126.4(7) . . ?
 C107 O6 Na2 128.5(8) . . ?
 C110 O6 Na2 123.1(8) . . ?
 C110 O6 C107 108.4(9) . . ?
 C58 N4 C83 135.0(3) . . ?
 C57 C58 C63 113.9(4) . . ?
 N4 C58 C57 122.9(4) . . ?
 N4 C58 C63 123.2(4) . . ?
 C64 C63 C58 109.1(4) . . ?
 C64 C63 C65 109.1(4) . . ?
 C65 C63 C58 108.6(4) . . ?
 C66 C63 C58 115.6(5) . . ?
 C66 C63 C64 106.6(4) . . ?
 C66 C63 C65 107.7(4) . . ?
 C63 C64 H64A 109.5 . . ?
 C63 C64 H64B 109.5 . . ?
 C63 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C63 C65 H65A 109.5 . . ?
 C63 C65 H65B 109.5 . . ?
 C63 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C63 C66 H66A 109.5 . . ?
 C63 C66 H66B 109.5 . . ?
 C63 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C73 C74 H74A 108.5 . . ?
 C73 C74 H74B 108.5 . . ?
 C73 C74 C75 115.3(3) . . ?
 H74A C74 H74B 107.5 . . ?
 C75 C74 H74A 108.5 . . ?
 C75 C74 H74B 108.5 . . ?
 C74 C75 H75A 109.5 . . ?
 C74 C75 H75B 109.5 . . ?
 C74 C75 H75C 109.5 . . ?
 H75A C75 H75B 109.5 . . ?
 H75A C75 H75C 109.5 . . ?
 H75B C75 H75C 109.5 . . ?
 C73 C76 H76A 109.1 . . ?
 C73 C76 H76B 109.1 . . ?
 H76A C76 H76B 107.8 . . ?
 C77 C76 C73 112.46(19) . . ?
 C77 C76 H76A 109.1 . . ?
 C77 C76 H76B 109.1 . . ?
 C76 C77 H77A 109.5 . . ?
 C76 C77 H77B 109.5 . . ?
 C76 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 C72 C78 H78 105.4 . . ?
 C72 C78 C79 115.1(2) . . ?
 C79 C78 H78 105.4 . . ?
 C81 C78 C72 114.7(2) . . ?
 C81 C78 H78 105.4 . . ?
 C81 C78 C79 109.8(2) . . ?
 C78 C79 H79A 108.6 . . ?
 C78 C79 H79B 108.6 . . ?
 H79A C79 H79B 107.5 . . ?
 C80 C79 C78 114.8(3) . . ?
 C80 C79 H79A 108.6 . . ?
 C80 C79 H79B 108.6 . . ?
 C79 C80 H80A 109.5 . . ?
 C79 C80 H80B 109.5 . . ?
 C79 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 C78 C81 H81A 108.2 . . ?
 C78 C81 H81B 108.2 . . ?
 H81A C81 H81B 107.3 . . ?
 C82 C81 C78 116.4(3) . . ?
 C82 C81 H81A 108.2 . . ?
 C82 C81 H81B 108.2 . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 N4 C83 C84 120.3(3) . . ?
 N4 C83 C88 120.7(3) . . ?
 C84 C83 C88 118.3(3) . . ?
 C83 C84 C89 121.8(3) . . ?
 C85 C84 C83 119.2(3) . . ?
 C85 C84 C89 119.0(3) . . ?
 C84 C85 H85 119.0 . . ?
 C86 C85 C84 122.0(3) . . ?
 C86 C85 H85 119.0 . . ?
 C85 C86 H86 120.6 . . ?
 C87 C86 C85 118.8(3) . . ?
 C87 C86 H86 120.6 . . ?
 C86 C87 H87 119.3 . . ?
 C86 C87 C88 121.5(3) . . ?
 C88 C87 H87 119.3 . . ?
 C83 C88 C94 121.0(3) . . ?
 C87 C88 C83 120.2(4) . . ?
 C87 C88 C94 118.8(3) . . ?
 C84 C89 H89 108.0 . . ?
 C84 C89 C92 109.8(3) . . ?
 C90 C89 C84 111.9(3) . . ?
 C90 C89 H89 108.0 . . ?
 C90 C89 C92 111.0(3) . . ?
 C92 C89 H89 108.0 . . ?
 C89 C90 H90A 108.5 . . ?
 C89 C90 H90B 108.5 . . ?
 C89 C90 C91 115.1(3) . . ?
 H90A C90 H90B 107.5 . . ?
 C91 C90 H90A 108.5 . . ?
 C91 C90 H90B 108.5 . . ?
 C90 C91 H91A 109.5 . . ?
 C90 C91 H91B 109.5 . . ?
 C90 C91 H91C 109.5 . . ?
 H91A C91 H91B 109.5 . . ?
 H91A C91 H91C 109.5 . . ?
 H91B C91 H91C 109.5 . . ?
 C89 C92 H92A 108.6 . . ?
 C89 C92 H92B 108.6 . . ?
 H92A C92 H92B 107.5 . . ?
 C93 C92 C89 114.8(5) . . ?
 C93 C92 H92A 108.6 . . ?
 C93 C92 H92B 108.6 . . ?
 C92 C93 H93A 109.5 . . ?
 C92 C93 H93B 109.5 . . ?
 C92 C93 H93C 109.5 . . ?
 H93A C93 H93B 109.5 . . ?
 H93A C93 H93C 109.5 . . ?
 H93B C93 H93C 109.5 . . ?
 C88 C94 H94 107.8 . . ?
 C88 C94 C95 111.8(3) . . ?
 C88 C94 C97 108.6(2) . . ?
 C95 C94 H94 107.8 . . ?
 C97 C94 H94 107.8 . . ?
 C97 C94 C95 113.0(3) . . ?
 C94 C95 H95A 108.5 . . ?
 C94 C95 H95B 108.5 . . ?
 H95A C95 H95B 107.5 . . ?
 C96 C95 C94 115.3(3) . . ?
 C96 C95 H95A 108.5 . . ?
 C96 C95 H95B 108.5 . . ?
 C95 C96 H96A 109.5 . . ?
 C95 C96 H96B 109.5 . . ?
 C95 C96 H96C 109.5 . . ?
 H96A C96 H96B 109.5 . . ?
 H96A C96 H96C 109.5 . . ?
 H96B C96 H96C 109.5 . . ?
 C94 C97 H97A 108.4 . . ?
 C94 C97 H97B 108.4 . . ?
 H97A C97 H97B 107.5 . . ?
 C98 C97 C94 115.5(3) . . ?
 C98 C97 H97A 108.4 . . ?
 C98 C97 H97B 108.4 . . ?
 C97 C98 H98A 109.5 . . ?
 C97 C98 H98B 109.5 . . ?
 C97 C98 H98C 109.5 . . ?
 H98A C98 H98B 109.5 . . ?
 H98A C98 H98C 109.5 . . ?
 H98B C98 H98C 109.5 . . ?
 O4 C99 H99A 110.9 . . ?
 O4 C99 H99B 110.9 . . ?
 O4 C99 C100 104.5(7) . . ?
 H99A C99 H99B 108.9 . . ?
 C100 C99 H99A 110.9 . . ?
 C100 C99 H99B 110.9 . . ?
 C99 C100 H10A 111.4 . . ?
 C99 C100 H10B 111.4 . . ?
 H10A C100 H10B 109.3 . . ?
 C101 C100 C99 101.7(6) . . ?
 C101 C100 H10A 111.4 . . ?
 C101 C100 H10B 111.4 . . ?
 C100 C101 H10C 111.3 . . ?
 C100 C101 H10D 111.3 . . ?
 H10C C101 H10D 109.2 . . ?
 C102 C101 C100 102.2(8) . . ?
 C102 C101 H10C 111.3 . . ?
 C102 C101 H10D 111.3 . . ?
 O4 C102 C101 108.4(10) . . ?
 O4 C102 H10E 110.0 . . ?
 O4 C102 H10F 110.0 . . ?
 C101 C102 H10E 110.0 . . ?
 C101 C102 H10F 110.0 . . ?
 H10E C102 H10F 108.4 . . ?
 O5 C103 H10G 110.7 . . ?
 O5 C103 H10H 110.7 . . ?
 O5 C103 C104 105.1(7) . . ?
 H10G C103 H10H 108.8 . . ?
 C104 C103 H10G 110.7 . . ?
 C104 C103 H10H 110.7 . . ?
 C103 C104 H10I 111.1 . . ?
 C103 C104 H10J 111.1 . . ?
 H10I C104 H10J 109.0 . . ?
 C105 C104 C103 103.4(7) . . ?
 C105 C104 H10I 111.1 . . ?
 C105 C104 H10J 111.1 . . ?
 C104 C105 H10K 110.5 . . ?
 C104 C105 H10L 110.5 . . ?
 C104 C105 C106 106.2(9) . . ?
 H10K C105 H10L 108.7 . . ?
 C106 C105 H10K 110.5 . . ?
 C106 C105 H10L 110.5 . . ?
 O5 C106 C105 106.4(8) . . ?
 O5 C106 H10M 110.5 . . ?
 O5 C106 H10N 110.5 . . ?
 C105 C106 H10M 110.5 . . ?
 C105 C106 H10N 110.5 . . ?
 H10M C106 H10N 108.6 . . ?
 O6 C107 H10O 109.8 . . ?
 O6 C107 H10P 109.8 . . ?
 H10O C107 H10P 108.2 . . ?
 C108 C107 O6 109.6(8) . . ?
 C108 C107 H10O 109.8 . . ?
 C108 C107 H10P 109.8 . . ?
 C107 C108 H10Q 110.4 . . ?
 C107 C108 H10R 110.4 . . ?
 C107 C108 C109 106.5(7) . . ?
 H10Q C108 H10R 108.6 . . ?
 C109 C108 H10Q 110.4 . . ?
 C109 C108 H10R 110.4 . . ?
 C108 C109 H10S 110.8 . . ?
 C108 C109 H10T 110.8 . . ?
 H10S C109 H10T 108.8 . . ?
 C110 C109 C108 105.0(8) . . ?
 C110 C109 H10S 110.8 . . ?
 C110 C109 H10T 110.8 . . ?
 O6 C110 C109 105.1(9) . . ?
 O6 C110 H11A 110.7 . . ?
 O6 C110 H11B 110.7 . . ?
 C109 C110 H11A 110.7 . . ?
 C109 C110 H11B 110.7 . . ?
 H11A C110 H11B 108.8 . . ?
 N3 Na2A C67 28.16(7) . . ?
 O4A Na2A N3 119.0(4) . . ?
 O4A Na2A C67 128.5(3) . . ?
 O4A Na2A O5A 99.4(3) . . ?
 O4A Na2A O6A 94.3(5) . . ?
 O5A Na2A N3 125.5(4) . . ?
 O5A Na2A C67 131.5(4) . . ?
 O6A Na2A N3 119.9(5) . . ?
 O6A Na2A C67 91.8(4) . . ?
 O6A Na2A O5A 91.7(6) . . ?
 C123 O4A Na2A 121.0(5) . . ?
 C126 O4A Na2A 125.7(6) . . ?
 C126 O4A C123 106.1(5) . . ?
 C127 O5A Na2A 120.1(7) . . ?
 C130 O5A Na2A 133.5(7) . . ?
 C130 O5A C127 106.1(8) . . ?
 C131 O6A Na2A 118.9(8) . . ?
 C131 O6A C134 105.9(10) . . ?
 C134 O6A Na2A 135.1(9) . . ?
 C58A N4A C83A 130.0(11) . . ?
 C57 C58A C63A 105.3(12) . . ?
 N4A C58A C57 124.4(14) . . ?
 N4A C58A C63A 130.3(13) . . ?
 C58A C63A C66A 108.4(18) . . ?
 C64A C63A C58A 109.2(14) . . ?
 C64A C63A C66A 106.5(17) . . ?
 C65A C63A C58A 112.4(17) . . ?
 C65A C63A C64A 114.5(18) . . ?
 C65A C63A C66A 105.5(15) . . ?
 C63A C64A H64D 109.5 . . ?
 C63A C64A H64E 109.5 . . ?
 C63A C64A H64F 109.5 . . ?
 H64D C64A H64E 109.5 . . ?
 H64D C64A H64F 109.5 . . ?
 H64E C64A H64F 109.5 . . ?
 C63A C65A H65D 109.5 . . ?
 C63A C65A H65E 109.5 . . ?
 C63A C65A H65F 109.5 . . ?
 H65D C65A H65E 109.5 . . ?
 H65D C65A H65F 109.5 . . ?
 H65E C65A H65F 109.5 . . ?
 C63A C66A H66D 109.5 . . ?
 C63A C66A H66E 109.5 . . ?
 C63A C66A H66F 109.5 . . ?
 H66D C66A H66E 109.5 . . ?
 H66D C66A H66F 109.5 . . ?
 H66E C66A H66F 109.5 . . ?
 C73 C74A H74C 107.6 . . ?
 C73 C74A H74D 107.6 . . ?
 H74C C74A H74D 107.1 . . ?
 C75A C74A C73 118.8(15) . . ?
 C75A C74A H74C 107.6 . . ?
 C75A C74A H74D 107.6 . . ?
 C74A C75A H75D 109.5 . . ?
 C74A C75A H75E 109.5 . . ?
 C74A C75A H75F 109.5 . . ?
 H75D C75A H75E 109.5 . . ?
 H75D C75A H75F 109.5 . . ?
 H75E C75A H75F 109.5 . . ?
 C73 C76A H76C 106.8 . . ?
 C73 C76A H76D 106.8 . . ?
 C73 C76A C77A 122.0(14) . . ?
 H76C C76A H76D 106.7 . . ?
 C77A C76A H76C 106.8 . . ?
 C77A C76A H76D 106.8 . . ?
 C76A C77A H77D 109.5 . . ?
 C76A C77A H77E 109.5 . . ?
 C76A C77A H77F 109.5 . . ?
 H77D C77A H77E 109.5 . . ?
 H77D C77A H77F 109.5 . . ?
 H77E C77A H77F 109.5 . . ?
 C72 C78A H78A 117.6 . . ?
 C72 C78A C79A 105.3(11) . . ?
 C72 C78A C81A 100.5(11) . . ?
 C79A C78A H78A 117.6 . . ?
 C79A C78A C81A 94.8(13) . . ?
 C81A C78A H78A 117.6 . . ?
 C78A C79A H79C 109.7 . . ?
 C78A C79A H79D 109.7 . . ?
 H79C C79A H79D 108.2 . . ?
 C80A C79A C78A 109.9(13) . . ?
 C80A C79A H79C 109.7 . . ?
 C80A C79A H79D 109.7 . . ?
 C79A C80A H80D 109.5 . . ?
 C79A C80A H80E 109.5 . . ?
 C79A C80A H80F 109.5 . . ?
 H80D C80A H80E 109.5 . . ?
 H80D C80A H80F 109.5 . . ?
 H80E C80A H80F 109.5 . . ?
 C78A C81A H81C 110.4 . . ?
 C78A C81A H81D 110.4 . . ?
 H81C C81A H81D 108.6 . . ?
 C82A C81A C78A 106.7(13) . . ?
 C82A C81A H81C 110.4 . . ?
 C82A C81A H81D 110.4 . . ?
 C81A C82A H82D 109.5 . . ?
 C81A C82A H82E 109.5 . . ?
 C81A C82A H82F 109.5 . . ?
 H82D C82A H82E 109.5 . . ?
 H82D C82A H82F 109.5 . . ?
 H82E C82A H82F 109.5 . . ?
 C84A C83A N4A 120.4(10) . . ?
 C88A C83A N4A 119.2(10) . . ?
 C88A C83A C84A 120.0(11) . . ?
 C83A C84A C85A 118.1(10) . . ?
 C83A C84A C89A 124.2(10) . . ?
 C85A C84A C89A 117.6(11) . . ?
 C84A C85A H85A 120.2 . . ?
 C86A C85A C84A 119.7(10) . . ?
 C86A C85A H85A 120.2 . . ?
 C85A C86A H86A 118.7 . . ?
 C85A C86A C87A 122.6(11) . . ?
 C87A C86A H86A 118.7 . . ?
 C86A C87A H87A 120.3 . . ?
 C86A C87A C88A 119.3(10) . . ?
 C88A C87A H87A 120.3 . . ?
 C83A C88A C94A 121.0(9) . . ?
 C87A C88A C83A 120.2(10) . . ?
 C87A C88A C94A 118.0(9) . . ?
 C84A C89A H89A 100.7 . . ?
 C84A C89A C92A 114.0(9) . . ?
 C90A C89A C84A 112.9(9) . . ?
 C90A C89A H89A 100.7 . . ?
 C90A C89A C92A 123.0(11) . . ?
 C92A C89A H89A 100.7 . . ?
 C89A C90A H90C 108.4 . . ?
 C89A C90A H90D 108.4 . . ?
 H90C C90A H90D 107.4 . . ?
 C91A C90A C89A 115.6(12) . . ?
 C91A C90A H90C 108.4 . . ?
 C91A C90A H90D 108.4 . . ?
 C90A C91A H91D 109.5 . . ?
 C90A C91A H91E 109.5 . . ?
 C90A C91A H91F 109.5 . . ?
 H91D C91A H91E 109.5 . . ?
 H91D C91A H91F 109.5 . . ?
 H91E C91A H91F 109.5 . . ?
 C89A C92A H92C 108.6 . . ?
 C89A C92A H92D 108.6 . . ?
 H92C C92A H92D 107.6 . . ?
 C93A C92A C89A 114.6(15) . . ?
 C93A C92A H92C 108.6 . . ?
 C93A C92A H92D 108.6 . . ?
 C92A C93A H93D 109.5 . . ?
 C92A C93A H93E 109.5 . . ?
 C92A C93A H93F 109.5 . . ?
 H93D C93A H93E 109.5 . . ?
 H93D C93A H93F 109.5 . . ?
 H93E C93A H93F 109.5 . . ?
 C88A C94A H94A 107.0 . . ?
 C88A C94A C95A 113.5(8) . . ?
 C88A C94A C97A 108.8(7) . . ?
 C95A C94A H94A 107.0 . . ?
 C97A C94A H94A 107.0 . . ?
 C97A C94A C95A 113.1(8) . . ?
 C94A C95A H95C 108.8 . . ?
 C94A C95A H95D 108.8 . . ?
 H95C C95A H95D 107.7 . . ?
 C96A C95A C94A 113.9(8) . . ?
 C96A C95A H95C 108.8 . . ?
 C96A C95A H95D 108.8 . . ?
 C95A C96A H96D 109.5 . . ?
 C95A C96A H96E 109.5 . . ?
 C95A C96A H96F 109.5 . . ?
 H96D C96A H96E 109.5 . . ?
 H96D C96A H96F 109.5 . . ?
 H96E C96A H96F 109.5 . . ?
 C94A C97A H97C 108.3 . . ?
 C94A C97A H97D 108.3 . . ?
 H97C C97A H97D 107.4 . . ?
 C98A C97A C94A 115.9(8) . . ?
 C98A C97A H97C 108.3 . . ?
 C98A C97A H97D 108.3 . . ?
 C97A C98A H98D 109.5 . . ?
 C97A C98A H98E 109.5 . . ?
 C97A C98A H98F 109.5 . . ?
 H98D C98A H98E 109.5 . . ?
 H98D C98A H98F 109.5 . . ?
 H98E C98A H98F 109.5 . . ?
 O4A C123 H12A 110.2 . . ?
 O4A C123 H12B 110.2 . . ?
 O4A C123 C124 107.4(6) . . ?
 H12A C123 H12B 108.5 . . ?
 C124 C123 H12A 110.2 . . ?
 C124 C123 H12B 110.2 . . ?
 C123 C124 H12C 111.1 . . ?
 C123 C124 H12D 111.1 . . ?
 C123 C124 C125 103.1(5) . . ?
 H12C C124 H12D 109.1 . . ?
 C125 C124 H12C 111.1 . . ?
 C125 C124 H12D 111.1 . . ?
 C124 C125 H12E 111.2 . . ?
 C124 C125 H12F 111.2 . . ?
 H12E C125 H12F 109.1 . . ?
 C126 C125 C124 103.1(5) . . ?
 C126 C125 H12E 111.2 . . ?
 C126 C125 H12F 111.2 . . ?
 O4A C126 C125 110.0(6) . . ?
 O4A C126 H12G 109.7 . . ?
 O4A C126 H12H 109.7 . . ?
 C125 C126 H12G 109.7 . . ?
 C125 C126 H12H 109.7 . . ?
 H12G C126 H12H 108.2 . . ?
 O5A C127 H12I 110.5 . . ?
 O5A C127 H12J 110.5 . . ?
 O5A C127 C128 106.3(8) . . ?
 H12I C127 H12J 108.7 . . ?
 C128 C127 H12I 110.5 . . ?
 C128 C127 H12J 110.5 . . ?
 C127 C128 H12K 110.5 . . ?
 C127 C128 H12L 110.5 . . ?
 C127 C128 C129 106.1(9) . . ?
 H12K C128 H12L 108.7 . . ?
 C129 C128 H12K 110.5 . . ?
 C129 C128 H12L 110.5 . . ?
 C128 C129 H12M 110.9 . . ?
 C128 C129 H12N 110.9 . . ?
 H12M C129 H12N 108.9 . . ?
 C130 C129 C128 104.5(8) . . ?
 C130 C129 H12M 110.9 . . ?
 C130 C129 H12N 110.9 . . ?
 O5A C130 C129 108.5(8) . . ?
 O5A C130 H13A 110.0 . . ?
 O5A C130 H13B 110.0 . . ?
 C129 C130 H13A 110.0 . . ?
 C129 C130 H13B 110.0 . . ?
 H13A C130 H13B 108.4 . . ?
 O6A C131 H13C 110.4 . . ?
 O6A C131 H13D 110.3 . . ?
 H13C C131 H13D 108.6 . . ?
 C132 C131 O6A 106.9(10) . . ?
 C132 C131 H13C 110.4 . . ?
 C132 C131 H13D 110.4 . . ?
 C131 C132 H13E 109.9 . . ?
 C131 C132 H13F 109.9 . . ?
 C131 C132 C133 109.0(8) . . ?
 H13E C132 H13F 108.3 . . ?
 C133 C132 H13E 109.9 . . ?
 C133 C132 H13F 109.9 . . ?
 C132 C133 H13G 111.0 . . ?
 C132 C133 H13H 111.0 . . ?
 C132 C133 C134 103.7(9) . . ?
 H13G C133 H13H 109.0 . . ?
 C134 C133 H13G 111.0 . . ?
 C134 C133 H13H 111.0 . . ?
 O6A C134 C133 107.5(10) . . ?
 O6A C134 H13I 110.2 . . ?
 O6A C134 H13J 110.2 . . ?
 C133 C134 H13I 110.2 . . ?
 C133 C134 H13J 110.2 . . ?
 H13I C134 H13J 108.5 . . ?
 H11F C115 H11G 108.1 . . ?
 H11H C115 H11I 108.2 . . ?
 C114 C115 H11F 109.5 . . ?
 C114 C115 H11G 109.5 . . ?
 C114 C115 C116 110.8(5) . . ?
 C116 C115 H11F 109.5 . . ?
 C116 C115 H11G 109.5 . . ?
 C138 C115 H11H 109.7 . . ?
 C138 C115 H11I 109.7 . . ?
 C138 C115 C139 110.0(8) . . ?
 C139 C115 H11H 109.7 . . ?
 C139 C115 H11I 109.7 . . ?
 H11J C111 H11K 109.5 . . ?
 H11J C111 H11L 109.5 . . ?
 H11K C111 H11L 109.5 . . ?
 C112 C111 H11J 109.5 . . ?
 C112 C111 H11K 109.5 . . ?
 C112 C111 H11L 109.5 . . ?
 C111 C112 H11M 109.5 . . ?
 C111 C112 H11N 109.5 . . ?
 C111 C112 C113 110.8(6) . . ?
 H11M C112 H11N 108.1 . . ?
 C113 C112 H11M 109.5 . . ?
 C113 C112 H11N 109.5 . . ?
 C112 C113 H11O 109.1 . . ?
 C112 C113 H11P 109.1 . . ?
 H11O C113 H11P 107.8 . . ?
 C114 C113 C112 112.7(5) . . ?
 C114 C113 H11O 109.1 . . ?
 C114 C113 H11P 109.1 . . ?
 C115 C114 H11Q 107.7 . . ?
 C115 C114 H11R 107.7 . . ?
 C113 C114 C115 118.4(7) . . ?
 C113 C114 H11Q 107.7 . . ?
 C113 C114 H11R 107.7 . . ?
 H11Q C114 H11R 107.1 . . ?
 C115 C116 H11S 109.5 . . ?
 C115 C116 H11T 109.5 . . ?
 C115 C116 H11U 109.5 . . ?
 H11S C116 H11T 109.5 . . ?
 H11S C116 H11U 109.5 . . ?
 H11T C116 H11U 109.5 . . ?
 H13K C135 H13L 109.5 . . ?
 H13K C135 H13M 109.5 . . ?
 H13L C135 H13M 109.5 . . ?
 C136 C135 H13K 109.5 . . ?
 C136 C135 H13L 109.5 . . ?
 C136 C135 H13M 109.5 . . ?
 C135 C136 H13N 109.3 . . ?
 C135 C136 H13O 109.3 . . ?
 C135 C136 C137 111.6(8) . . ?
 H13N C136 H13O 108.0 . . ?
 C137 C136 H13N 109.3 . . ?
 C137 C136 H13O 109.3 . . ?
 C136 C137 H13P 109.1 . . ?
 C136 C137 H13Q 109.1 . . ?
 H13P C137 H13Q 107.8 . . ?
 C138 C137 C136 112.6(7) . . ?
 C138 C137 H13P 109.1 . . ?
 C138 C137 H13Q 109.1 . . ?
 C115 C138 H13R 108.7 . . ?
 C115 C138 H13S 108.7 . . ?
 C137 C138 C115 114.4(8) . . ?
 C137 C138 H13R 108.7 . . ?
 C137 C138 H13S 108.7 . . ?
 H13R C138 H13S 107.6 . . ?
 C115 C139 H13T 109.5 . . ?
 C115 C139 H13U 109.5 . . ?
 C115 C139 H13V 109.5 . . ?
 H13T C139 H13U 109.5 . . ?
 H13T C139 H13V 109.5 . . ?
 H13U C139 H13V 109.5 . . ?
 C122 C117 H117 120.0 . . ?
 C122 C117 C118 120.0 . . ?
 C118 C117 H117 120.0 . . ?
 C117 C122 H122 120.0 . . ?
 C121 C122 C117 120.0 . . ?
 C121 C122 H122 120.0 . . ?
 C122 C121 H121 120.0 . . ?
 C122 C121 C120 120.0 . . ?
 C120 C121 H121 120.0 . . ?
 C121 C120 H120 120.0 . . ?
 C119 C120 C121 120.0 . . ?
 C119 C120 H120 120.0 . . ?
 C120 C119 H119 120.0 . . ?
 C118 C119 C120 120.0 . . ?
 C118 C119 H119 120.0 . . ?
 C117 C118 H118 120.0 . . ?
 C119 C118 C117 120.0 . . ?
 C119 C118 H118 120.0 . . ?
 C144 C145 H145 120.0 . . ?
 C144 C145 C140 120.0 . . ?
 C140 C145 H145 120.0 . . ?
 C145 C144 H144 120.0 . . ?
 C143 C144 C145 120.0 . . ?
 C143 C144 H144 120.0 . . ?
 C144 C143 H143 120.0 . . ?
 C144 C143 C142 120.0 . . ?
 C142 C143 H143 120.0 . . ?
 C143 C142 H142 120.0 . . ?
 C141 C142 C143 120.0 . . ?
 C141 C142 H142 120.0 . . ?
 C142 C141 H141 120.0 . . ?
 C142 C141 C140 120.0 . . ?
 C140 C141 H141 120.0 . . ?
 C145 C140 H140 120.0 . . ?
 C141 C140 C145 120.0 . . ?
 C141 C140 H140 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Na1 O1 C44 C45 -143.52(12) . . . . ?
 Na1 O1 C47 C46 167.38(14) . . . . ?
 Na1 O2 C48 C49 -161.19(10) . . . . ?
 Na1 O2 C51 C50 172.71(11) . . . . ?
 Na1 O3 C52 C53 -163.13(10) . . . . ?
 Na1 O3 C55 C54 136.25(11) . . . . ?
 Na1 N1 C1 C2 -176.67(10) . . . . ?
 Na1 N1 C1 C4 5.4(2) . . . . ?
 Na1 N1 C12 C13 79.26(13) . . . . ?
 Na1 N1 C12 C17 -95.73(12) . . . . ?
 Na1 C12 C13 C14 -122.93(12) . . . . ?
 Na1 C12 C13 C18 57.88(13) . . . . ?
 Na1 C12 C17 C16 117.32(13) . . . . ?
 Na1 C12 C17 C23 -63.26(15) . . . . ?
 O1 C44 C45 C46 -34.75(19) . . . . ?
 O2 C48 C49 C50 -33.64(17) . . . . ?
 O3 C52 C53 C54 33.20(16) . . . . ?
 N1 C1 C2 C3 172.80(15) . . . . ?
 N1 C1 C4 C5 0.83(17) . . . . ?
 N1 C1 C4 C6 -118.33(13) . . . . ?
 N1 C1 C4 C7 119.83(13) . . . . ?
 N1 C12 C13 C14 -174.75(13) . . . . ?
 N1 C12 C13 C18 6.1(2) . . . . ?
 N1 C12 C17 C16 175.34(13) . . . . ?
 N1 C12 C17 C23 -5.2(2) . . . . ?
 N2 C3 C8 C9 -129.83(16) . . . . ?
 N2 C3 C8 C10 109.99(15) . . . . ?
 N2 C3 C8 C11 -8.1(2) . . . . ?
 N2 C28 C29 C30 173.03(13) . . . . ?
 N2 C28 C29 C34 -6.0(2) . . . . ?
 N2 C28 C33 C32 -172.17(12) . . . . ?
 N2 C28 C33 C39 5.23(19) . . . . ?
 C1 N1 C12 Na1 -174.27(14) . . . . ?
 C1 N1 C12 C13 -95.02(15) . . . . ?
 C1 N1 C12 C17 90.00(16) . . . . ?
 C1 C2 C3 N2 1.6(3) . . . . ?
 C1 C2 C3 C8 178.00(15) . . . . ?
 C2 C1 C4 C5 -177.02(13) . . . . ?
 C2 C1 C4 C6 63.83(17) . . . . ?
 C2 C1 C4 C7 -58.02(17) . . . . ?
 C2 C3 C8 C9 53.74(17) . . . . ?
 C2 C3 C8 C10 -66.44(15) . . . . ?
 C2 C3 C8 C11 175.42(12) . . . . ?
 C3 N2 C28 C29 80.20(19) . . . . ?
 C3 N2 C28 C33 -108.78(17) . . . . ?
 C4 C1 C2 C3 -9.5(3) . . . . ?
 C12 N1 C1 C2 -5.56(19) . . . . ?
 C12 N1 C1 C4 176.53(12) . . . . ?
 C12 C13 C14 C15 -0.8(2) . . . . ?
 C12 C13 C18 C19 94.81(16) . . . . ?
 C12 C13 C18 C21 -136.55(14) . . . . ?
 C12 C17 C23 C24 -142.87(15) . . . . ?
 C12 C17 C23 C26 89.28(17) . . . . ?
 C13 C12 C17 C16 0.4(2) . . . . ?
 C13 C12 C17 C23 179.82(13) . . . . ?
 C13 C14 C15 C16 0.6(2) . . . . ?
 C13 C18 C19 C20 66.62(17) . . . . ?
 C13 C18 C21 C22 173.41(13) . . . . ?
 C14 C13 C18 C19 -84.36(17) . . . . ?
 C14 C13 C18 C21 44.28(19) . . . . ?
 C14 C15 C16 C17 0.0(2) . . . . ?
 C15 C16 C17 C12 -0.6(2) . . . . ?
 C15 C16 C17 C23 -179.97(15) . . . . ?
 C16 C17 C23 C24 36.5(2) . . . . ?
 C16 C17 C23 C26 -91.32(18) . . . . ?
 C17 C12 C13 C14 0.3(2) . . . . ?
 C17 C12 C13 C18 -178.92(13) . . . . ?
 C17 C23 C24 C25 164.96(18) . . . . ?
 C17 C23 C26 C27 67.8(2) . . . . ?
 C18 C13 C14 C15 178.39(14) . . . . ?
 C19 C18 C21 C22 -58.77(18) . . . . ?
 C21 C18 C19 C20 -61.74(18) . . . . ?
 C24 C23 C26 C27 -60.1(2) . . . . ?
 C26 C23 C24 C25 -67.8(2) . . . . ?
 C28 N2 C3 C2 -168.37(14) . . . . ?
 C28 N2 C3 C8 15.6(2) . . . . ?
 C28 C29 C30 C31 -1.8(2) . . . . ?
 C28 C29 C34 C35 101.66(16) . . . . ?
 C28 C29 C34 C37 -130.76(15) . . . . ?
 C28 C33 C39 C40 -90.56(15) . . . . ?
 C28 C33 C39 C42 144.85(13) . . . . ?
 C29 C28 C33 C32 -1.0(2) . . . . ?
 C29 C28 C33 C39 176.45(12) . . . . ?
 C29 C30 C31 C32 0.6(2) . . . . ?
 C29 C34 C35 C36 69.01(19) . . . . ?
 C29 C34 C37 C38 172.91(17) . . . . ?
 C30 C29 C34 C35 -77.40(17) . . . . ?
 C30 C29 C34 C37 50.2(2) . . . . ?
 C30 C31 C32 C33 0.4(2) . . . . ?
 C31 C32 C33 C28 -0.2(2) . . . . ?
 C31 C32 C33 C39 -177.58(13) . . . . ?
 C32 C33 C39 C40 86.80(15) . . . . ?
 C32 C33 C39 C42 -37.80(18) . . . . ?
 C33 C28 C29 C30 1.9(2) . . . . ?
 C33 C28 C29 C34 -177.12(13) . . . . ?
 C33 C39 C40 C41 171.43(12) . . . . ?
 C33 C39 C42 C43 -58.73(18) . . . . ?
 C34 C29 C30 C31 177.26(14) . . . . ?
 C35 C34 C37 C38 -60.2(2) . . . . ?
 C37 C34 C35 C36 -58.1(2) . . . . ?
 C40 C39 C42 C43 177.76(13) . . . . ?
 C42 C39 C40 C41 -62.09(17) . . . . ?
 C44 O1 C47 C46 0.3(2) . . . . ?
 C44 C45 C46 C47 34.4(2) . . . . ?
 C45 C46 C47 O1 -22.4(2) . . . . ?
 C47 O1 C44 C45 21.9(2) . . . . ?
 C48 O2 C51 C50 -28.91(18) . . . . ?
 C48 C49 C50 C51 15.79(18) . . . . ?
 C49 C50 C51 O2 7.12(19) . . . . ?
 C51 O2 C48 C49 39.21(17) . . . . ?
 C52 O3 C55 C54 -10.42(17) . . . . ?
 C52 C53 C54 C55 -38.38(16) . . . . ?
 C53 C54 C55 O3 30.89(16) . . . . ?
 C55 O3 C52 C53 -14.65(16) . . . . ?
 N3 C56 C57 C58 -165.9(3) . . . . ?
 N3 C56 C57 C58A 174.9(9) . . . . ?
 N3 C56 C59 C60 -6.8(2) . . . . ?
 N3 C56 C59 C61 112.90(17) . . . . ?
 N3 C56 C59 C62 -126.36(18) . . . . ?
 N3 C67 C68 C69 -177.95(14) . . . . ?
 N3 C67 C68 C73 3.0(2) . . . . ?
 N3 C67 C72 C71 177.79(16) . . . . ?
 N3 C67 C72 C78 -6.3(3) . . . . ?
 N3 C67 C72 C78A 11.4(7) . . . . ?
 C56 N3 C67 C68 -89.5(2) . . . . ?
 C56 N3 C67 C72 94.45(19) . . . . ?
 C56 N3 C67 Na2 -174.3(3) . . . . ?
 C56 N3 C67 Na2A 178.8(3) . . . . ?
 C56 C57 C58 N4 0.9(6) . . . . ?
 C56 C57 C58 C63 -177.6(4) . . . . ?
 C56 C57 C58A N4A 16(2) . . . . ?
 C56 C57 C58A C63A -166.2(12) . . . . ?
 C57 C56 C59 C60 170.07(18) . . . . ?
 C57 C56 C59 C61 -70.3(2) . . . . ?
 C57 C56 C59 C62 50.5(2) . . . . ?
 C57 C58 C63 C64 52.7(5) . . . . ?
 C57 C58 C63 C65 -66.1(5) . . . . ?
 C57 C58 C63 C66 172.7(4) . . . . ?
 C57 C58A C63A C64A 73.6(17) . . . . ?
 C57 C58A C63A C65A -54.5(17) . . . . ?
 C57 C58A C63A C66A -170.8(13) . . . . ?
 C59 C56 C57 C58 17.6(4) . . . . ?
 C59 C56 C57 C58A -1.7(10) . . . . ?
 C67 N3 C56 C57 2.5(3) . . . . ?
 C67 N3 C56 C59 179.41(15) . . . . ?
 C67 C68 C69 C70 0.7(2) . . . . ?
 C67 C68 C73 C74 -90.2(2) . . . . ?
 C67 C68 C73 C76 139.39(18) . . . . ?
 C67 C68 C73 C74A -141.0(6) . . . . ?
 C67 C68 C73 C76A 93.6(8) . . . . ?
 C67 C72 C78 C79 144.6(2) . . . . ?
 C67 C72 C78 C81 -86.6(3) . . . . ?
 C67 C72 C78A C79A 119.8(11) . . . . ?
 C67 C72 C78A C81A -142.3(8) . . . . ?
 C68 C67 C72 C71 1.8(3) . . . . ?
 C68 C67 C72 C78 177.64(18) . . . . ?
 C68 C67 C72 C78A -164.6(7) . . . . ?
 C68 C69 C70 C71 0.7(3) . . . . ?
 C68 C73 C74 C75 -74.9(3) . . . . ?
 C68 C73 C76 C77 -167.4(2) . . . . ?
 C68 C73 C74A C75A 44(2) . . . . ?
 C68 C73 C76A C77A -168.4(12) . . . . ?
 C69 C68 C73 C74 90.8(2) . . . . ?
 C69 C68 C73 C76 -39.6(2) . . . . ?
 C69 C68 C73 C74A 40.0(7) . . . . ?
 C69 C68 C73 C76A -85.4(8) . . . . ?
 C69 C70 C71 C72 -0.8(3) . . . . ?
 C70 C71 C72 C67 -0.4(3) . . . . ?
 C70 C71 C72 C78 -176.34(19) . . . . ?
 C70 C71 C72 C78A 164.0(8) . . . . ?
 C71 C72 C78 C79 -39.6(3) . . . . ?
 C71 C72 C78 C81 89.2(3) . . . . ?
 C71 C72 C78A C79A -45.3(14) . . . . ?
 C71 C72 C78A C81A 52.7(13) . . . . ?
 C72 C67 C68 C69 -1.9(2) . . . . ?
 C72 C67 C68 C73 179.08(16) . . . . ?
 C72 C78 C79 C80 -54.8(3) . . . . ?
 C72 C78 C81 C82 164.3(2) . . . . ?
 C72 C78A C79A C80A 165.8(15) . . . . ?
 C72 C78A C81A C82A 60.8(15) . . . . ?
 C73 C68 C69 C70 179.68(16) . . . . ?
 Na2 N3 C56 C57 -167.9(3) . . . . ?
 Na2 N3 C56 C59 9.0(4) . . . . ?
 Na2 N3 C67 C68 84.8(2) . . . . ?
 Na2 N3 C67 C72 -91.3(2) . . . . ?
 Na2 C67 C68 C69 -122.1(2) . . . . ?
 Na2 C67 C68 C73 58.9(2) . . . . ?
 Na2 C67 C72 C71 119.5(2) . . . . ?
 Na2 C67 C72 C78 -64.7(3) . . . . ?
 Na2 O4 C99 C100 -161.5(6) . . . . ?
 Na2 O4 C102 C101 135.1(8) . . . . ?
 Na2 O5 C103 C104 -138.9(7) . . . . ?
 Na2 O5 C106 C105 154.9(8) . . . . ?
 Na2 O6 C107 C108 -161.3(10) . . . . ?
 Na2 O6 C110 C109 154.5(10) . . . . ?
 O4 C99 C100 C101 30.7(9) . . . . ?
 O5 C103 C104 C105 -33.7(11) . . . . ?
 O6 C107 C108 C109 -2.5(12) . . . . ?
 N4 C58 C63 C64 -125.8(5) . . . . ?
 N4 C58 C63 C65 115.4(4) . . . . ?
 N4 C58 C63 C66 -5.8(7) . . . . ?
 N4 C83 C84 C85 -168.5(3) . . . . ?
 N4 C83 C84 C89 12.5(5) . . . . ?
 N4 C83 C88 C87 168.3(3) . . . . ?
 N4 C83 C88 C94 -10.1(5) . . . . ?
 C58 N4 C83 C84 -95.2(5) . . . . ?
 C58 N4 C83 C88 94.6(5) . . . . ?
 C74 C73 C76 C77 62.5(3) . . . . ?
 C76 C73 C74 C75 55.0(3) . . . . ?
 C79 C78 C81 C82 -64.3(3) . . . . ?
 C81 C78 C79 C80 174.0(2) . . . . ?
 C83 N4 C58 C57 177.9(3) . . . . ?
 C83 N4 C58 C63 -3.8(8) . . . . ?
 C83 C84 C85 C86 -0.5(5) . . . . ?
 C83 C84 C89 C90 -126.5(3) . . . . ?
 C83 C84 C89 C92 109.8(4) . . . . ?
 C83 C88 C94 C95 -133.2(3) . . . . ?
 C83 C88 C94 C97 101.6(3) . . . . ?
 C84 C83 C88 C87 -2.0(5) . . . . ?
 C84 C83 C88 C94 179.6(3) . . . . ?
 C84 C85 C86 C87 -0.7(5) . . . . ?
 C84 C89 C90 C91 58.9(4) . . . . ?
 C84 C89 C92 C93 -170.4(5) . . . . ?
 C85 C84 C89 C90 54.5(4) . . . . ?
 C85 C84 C89 C92 -69.1(5) . . . . ?
 C85 C86 C87 C88 0.6(5) . . . . ?
 C86 C87 C88 C83 0.8(5) . . . . ?
 C86 C87 C88 C94 179.3(3) . . . . ?
 C87 C88 C94 C95 48.4(4) . . . . ?
 C87 C88 C94 C97 -76.9(3) . . . . ?
 C88 C83 C84 C85 1.8(5) . . . . ?
 C88 C83 C84 C89 -177.1(3) . . . . ?
 C88 C94 C95 C96 142.3(3) . . . . ?
 C88 C94 C97 C98 -175.6(3) . . . . ?
 C89 C84 C85 C86 178.5(3) . . . . ?
 C90 C89 C92 C93 65.5(6) . . . . ?
 C92 C89 C90 C91 -178.1(3) . . . . ?
 C95 C94 C97 C98 59.8(3) . . . . ?
 C97 C94 C95 C96 -94.9(3) . . . . ?
 C99 O4 C102 C101 -14.1(13) . . . . ?
 C99 C100 C101 C102 -38.3(9) . . . . ?
 C100 C101 C102 O4 33.8(12) . . . . ?
 C102 O4 C99 C100 -10.8(11) . . . . ?
 C103 O5 C106 C105 -13.0(11) . . . . ?
 C103 C104 C105 C106 25.6(11) . . . . ?
 C104 C105 C106 O5 -8.5(11) . . . . ?
 C106 O5 C103 C104 29.3(11) . . . . ?
 C107 O6 C110 C109 -23.8(15) . . . . ?
 C107 C108 C109 C110 -11.8(11) . . . . ?
 C108 C109 C110 O6 21.6(13) . . . . ?
 C110 O6 C107 C108 16.9(15) . . . . ?
 Na2A N3 C56 C57 -179.4(3) . . . . ?
 Na2A N3 C56 C59 -2.5(4) . . . . ?
 Na2A N3 C67 C68 91.7(2) . . . . ?
 Na2A N3 C67 C72 -84.3(2) . . . . ?
 Na2A C67 C68 C69 -121.5(2) . . . . ?
 Na2A C67 C68 C73 59.5(2) . . . . ?
 Na2A C67 C72 C71 123.8(2) . . . . ?
 Na2A C67 C72 C78A -42.6(7) . . . . ?
 Na2A O4A C123 C124 -130.0(7) . . . . ?
 Na2A O4A C126 C125 147.9(7) . . . . ?
 Na2A O5A C127 C128 -146.9(8) . . . . ?
 Na2A O5A C130 C129 145.1(8) . . . . ?
 Na2A O6A C131 C132 -148.9(10) . . . . ?
 Na2A O6A C134 C133 154.1(14) . . . . ?
 O4A C123 C124 C125 -32.2(9) . . . . ?
 O5A C127 C128 C129 -16.9(14) . . . . ?
 O6A C131 C132 C133 -23.1(13) . . . . ?
 N4A C58A C63A C64A -108(2) . . . . ?
 N4A C58A C63A C65A 123.6(19) . . . . ?
 N4A C58A C63A C66A 7(3) . . . . ?
 N4A C83A C84A C85A -172.0(10) . . . . ?
 N4A C83A C84A C89A 9.2(17) . . . . ?
 N4A C83A C88A C87A 170.0(11) . . . . ?
 N4A C83A C88A C94A 0.2(16) . . . . ?
 C58A N4A C83A C84A -80.3(17) . . . . ?
 C58A N4A C83A C88A 107.3(15) . . . . ?
 C74A C73 C76A C77A 61.8(17) . . . . ?
 C76A C73 C74A C75A 178.7(19) . . . . ?
 C79A C78A C81A C82A 167.3(13) . . . . ?
 C81A C78A C79A C80A 63.6(18) . . . . ?
 C83A N4A C58A C57 161.5(11) . . . . ?
 C83A N4A C58A C63A -16(3) . . . . ?
 C83A C84A C85A C86A 0.9(16) . . . . ?
 C83A C84A C89A C90A -83.5(14) . . . . ?
 C83A C84A C89A C92A 129.9(15) . . . . ?
 C83A C88A C94A C95A -143.0(10) . . . . ?
 C83A C88A C94A C97A 90.1(11) . . . . ?
 C84A C83A C88A C87A -2.5(17) . . . . ?
 C84A C83A C88A C94A -172.3(10) . . . . ?
 C84A C85A C86A C87A 0.0(17) . . . . ?
 C84A C89A C90A C91A -70.2(16) . . . . ?
 C84A C89A C92A C93A -166.4(16) . . . . ?
 C85A C84A C89A C90A 97.7(12) . . . . ?
 C85A C84A C89A C92A -48.9(17) . . . . ?
 C85A C86A C87A C88A -2.2(19) . . . . ?
 C86A C87A C88A C83A 3.5(19) . . . . ?
 C86A C87A C88A C94A 173.5(11) . . . . ?
 C87A C88A C94A C95A 47.0(13) . . . . ?
 C87A C88A C94A C97A -79.9(11) . . . . ?
 C88A C83A C84A C85A 0.4(16) . . . . ?
 C88A C83A C84A C89A -178.4(10) . . . . ?
 C88A C94A C95A C96A 54.5(11) . . . . ?
 C88A C94A C97A C98A -176.3(7) . . . . ?
 C89A C84A C85A C86A 179.7(9) . . . . ?
 C90A C89A C92A C93A 51(2) . . . . ?
 C92A C89A C90A C91A 73.1(18) . . . . ?
 C95A C94A C97A C98A 56.6(9) . . . . ?
 C97A C94A C95A C96A 179.1(8) . . . . ?
 C123 O4A C126 C125 -2.1(11) . . . . ?
 C123 C124 C125 C126 29.5(10) . . . . ?
 C124 C125 C126 O4A -17.3(11) . . . . ?
 C126 O4A C123 C124 21.8(10) . . . . ?
 C127 O5A C130 C129 -29.2(12) . . . . ?
 C127 C128 C129 C130 -0.3(14) . . . . ?
 C128 C129 C130 O5A 18.0(13) . . . . ?
 C130 O5A C127 C128 28.4(13) . . . . ?
 C131 O6A C134 C133 -21.5(18) . . . . ?
 C131 C132 C133 C134 9.4(14) . . . . ?
 C132 C133 C134 O6A 7.7(17) . . . . ?
 C134 O6A C131 C132 27.6(16) . . . . ?
 C111 C112 C113 C114 167.3(7) . . . . ?
 C112 C113 C114 C115 56.1(10) . . . . ?
 C116 C115 C114 C113 175.9(7) . . . . ?
 C135 C136 C137 C138 -179.7(10) . . . . ?
 C136 C137 C138 C115 -179.2(8) . . . . ?
 C139 C115 C138 C137 -179.1(10) . . . . ?
 C117 C122 C121 C120 0.0 . . . . ?
 C122 C117 C118 C119 0.0 . . . . ?
 C122 C121 C120 C119 0.0 . . . . ?
 C121 C120 C119 C118 0.0 . . . . ?
 C120 C119 C118 C117 0.0 . . . . ?
 C118 C117 C122 C121 0.0 . . . . ?
 C145 C144 C143 C142 0.0 . . . . ?
 C144 C145 C140 C141 0.0 . . . . ?
 C144 C143 C142 C141 0.0 . . . . ?
 C143 C142 C141 C140 0.0 . . . . ?
 C142 C141 C140 C145 0.0 . . . . ?
 C140 C145 C144 C143 0.0 . . . . ?

_olex2_date_sample_data_collection  2021-11-12
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.319
_oxdiff_exptl_absorpt_empirical_full_min  0.892

#===END
