data_SSE_4

#2022gjt8012z

_audit_creation_date               2022-09-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number       '2018/3'
_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. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C47 H56 N6 O5 Si, C40 H43 N3 O3'
_chemical_formula_sum              'C87 H99 N9 O8 Si'
_chemical_formula_weight           1426.84
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C87 H99 N9 O8 Si'
_chemical_oxdiff_usercomment       NP-6-40-F36
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'
 '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        'trigonal'
_space_group_IT_number             148
_space_group_name_H-M_alt          'R -3'
_space_group_name_Hall             '-R 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                     56.6971(14)
_cell_length_b                     56.6971(14)
_cell_length_c                     12.7862(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       35595.5(19)
_cell_formula_units_Z              18
_cell_measurement_reflns_used      6301
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        72.2080
_cell_measurement_theta_min        3.5560
_shelx_estimated_absorpt_T_max     0.996
_shelx_estimated_absorpt_T_min     0.963
_exptl_absorpt_coefficient_mu      0.751
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.27069
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.198
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         lath
_exptl_crystal_F_000               13716
_exptl_crystal_size_max            0.05
_exptl_crystal_size_mid            0.02
_exptl_crystal_size_min            0.005
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1147
_diffrn_reflns_av_unetI/netI       0.0794
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         50
_diffrn_reflns_limit_h_min         -64
_diffrn_reflns_limit_k_max         64
_diffrn_reflns_limit_k_min         -64
_diffrn_reflns_limit_l_max         14
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              47912
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          61.139
_diffrn_reflns_theta_max           61.139
_diffrn_reflns_theta_min           2.700
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'hybrid pixel array detector'
_diffrn_detector_area_resol_mean   10
_diffrn_detector_dtime             0.000
_diffrn_detector_type              'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -119.00 -39.00   0.50   16.00    --  -48.29 -46.00 122.00  160
  2  ω     39.00 119.00   0.50   16.00    --   48.29  46.00 -87.00  160
  3  ω     91.00 172.00   0.50   64.00    --  100.00  46.00 -87.00  162
  4  ω     28.00  54.00   0.50   64.00    --  100.00 -46.00 122.00   52
  5  ω   -174.00 -92.00   0.50   64.00    -- -102.00 -46.00 122.00  164
  6  ω     28.00 108.00   0.50   64.00    --  100.00 -77.00 -60.00  160
  7  ω     30.00  73.00   0.50   64.00    --  100.00 -61.00  30.00   86
  8  ω     38.00  70.00   0.50   64.00    --  100.00 -77.00  90.00   64
  9  ω     74.00 107.00   0.50   64.00    --  100.00 -77.00  90.00   66
 10  ω    -67.00 -41.00   0.50   64.00    -- -102.00  61.00 -90.00   52
 11  ω    -56.00 -31.00   0.50   64.00    -- -102.00  61.00-150.00   50
 12  ω    -68.00 -37.00   0.50   64.00    -- -102.00  61.00 -60.00   62
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_details  'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type    Ada_Arc)Sec
_diffrn_measurement_method         'profile data from ω-scans'
_diffrn_measurement_specimen_support  'MiTeGen loops'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0170787000
_diffrn_orient_matrix_UB_12        0.0118030000
_diffrn_orient_matrix_UB_13        -0.0457683000
_diffrn_orient_matrix_UB_21        -0.0053568000
_diffrn_orient_matrix_UB_22        -0.0174312000
_diffrn_orient_matrix_UB_23        -0.0991281000
_diffrn_orient_matrix_UB_31        -0.0257519000
_diffrn_orient_matrix_UB_32        -0.0232577000
_diffrn_orient_matrix_UB_33        0.0508920000
_diffrn_radiation_collimation      'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'Rotating anode'
_diffrn_source_current             30.0
_diffrn_source_power               1.2
_diffrn_source_target              Cu
_diffrn_source_type                'Rigaku 007 HF'
_diffrn_source_voltage             40.0
_diffrn_special_details           
 'data intensity fell off sharply at high angles so data were processed to 0.88A resolution'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7490
_reflns_number_total               12150
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max           0.404
_refine_diff_density_min           -0.550
_refine_diff_density_rms           0.057
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.028
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       952
_refine_ls_number_reflns           12150
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1218
_refine_ls_R_factor_gt             0.0683
_refine_ls_restrained_S_all        1.028
_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)+(0.0993P)²+36.3809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1668
_refine_ls_wR_factor_ref           0.1981
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C034(H034)
2.b Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C022(H02C,H02D), C023(H02E,H02F), C024(H02G,H02H), C046(H04A,
 H04B), C050(H05A,H05B), C051(H05C,H05D), C058(H05E,H05F), C060(H06A,H06B),
 C072(H07C,H07D), C077(H07A,H07B), C079(H07E,H07F), C086(H08A,H08B), C087(H08C,
 H08D), C088(H08E,H08F), C090(H09M,H09N), C093(H09A,H09B), C094(H09C,H09D),
 C095(H09E,H09F), C096(H09G,H09H), C098(H09I,H09J), C099(H09K,H09L)
2.c Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C018(H018), C019(H019), C020(H020), C030(H030),
 C035(H035), C039(H039), C042(H042), C043(H043), C045(H045), C047(H047),
 C049(H049), C052(H052), C053(H053), C054(H054), C055(H055), C057(H057),
 C059(H059), C062(H062), C064(H064), C065(H065), C066(H066), C067(H067),
 C068(H068), C069(H069), C070(H070), C071(H071), C073(H073), C074(H074),
 C078(H078), C080(H080), C081(H081), C082(H082), C083(H083), C089(H089),
 C091(H091), C097(H097)
2.d Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C105(H10M,H10N,H10O)
2.e Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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
 Si01 Si 0.45718(4) 0.75398(4) 1.13278(12) 0.0781(5) Uani 1 1 d . . . . .
 O002 O 0.41628(5) 0.40284(5) 0.71773(18) 0.0355(6) Uani 1 1 d . . . . .
 N003 N 0.51139(6) 0.53105(6) 0.7529(2) 0.0318(7) Uani 1 1 d . . . . .
 N004 N 0.44376(6) 0.52852(6) 0.5105(2) 0.0311(7) Uani 1 1 d . . . . .
 O005 O 0.55627(5) 0.55472(5) 0.59755(18) 0.0352(6) Uani 1 1 d . . . . .
 H005 H 0.561326 0.544967 0.566382 0.053 Uiso 1 1 calc R U . . .
 O006 O 0.48784(5) 0.55686(5) 1.06525(19) 0.0411(7) Uani 1 1 d . . . . .
 N007 N 0.43374(6) 0.48737(6) 0.4824(2) 0.0334(7) Uani 1 1 d . . . . .
 N008 N 0.38821(6) 0.44430(6) 0.8094(2) 0.0340(7) Uani 1 1 d . . . . .
 N009 N 0.39520(6) 0.45249(7) 0.9056(2) 0.0374(8) Uani 1 1 d . . . . .
 N010 N 0.44819(6) 0.51207(7) 0.4458(2) 0.0359(8) Uani 1 1 d . . . . .
 N011 N 0.46824(6) 0.55042(6) 0.7594(2) 0.0322(7) Uani 1 1 d . . . . .
 C012 C 0.47579(8) 0.46548(7) 0.6414(3) 0.0327(8) Uani 1 1 d . . . . .
 H012 H 0.485274 0.473469 0.578224 0.039 Uiso 1 1 calc R U . . .
 C013 C 0.42641(7) 0.51381(7) 0.5882(3) 0.0304(8) Uani 1 1 d . . . . .
 H013 H 0.420157 0.520362 0.643876 0.036 Uiso 1 1 calc R U . . .
 O014 O 0.44866(6) 0.61333(6) 0.5738(2) 0.0532(8) Uani 1 1 d . . . . .
 O015 O 0.31340(6) 0.42073(6) 0.7646(2) 0.0532(8) Uani 1 1 d . . . . .
 N016 N 0.41681(6) 0.47811(6) 0.9019(2) 0.0330(7) Uani 1 1 d . . . . .
 N017 N 0.41559(7) 0.53658(7) 0.8272(2) 0.0373(8) Uani 1 1 d . . . . .
 C018 C 0.38418(7) 0.43909(8) 0.5823(3) 0.0339(9) Uani 1 1 d . . . . .
 H018 H 0.375362 0.423521 0.626165 0.041 Uiso 1 1 calc R U . . .
 C019 C 0.42347(8) 0.48611(8) 0.8018(3) 0.0329(8) Uani 1 1 d . . . . .
 H019 H 0.437853 0.503078 0.777481 0.039 Uiso 1 1 calc R U . . .
 C020 C 0.45288(8) 0.44022(8) 0.6381(3) 0.0332(9) Uani 1 1 d . . . . .
 H020 H 0.446904 0.430852 0.573331 0.040 Uiso 1 1 calc R U . . .
 C021 C 0.40089(8) 0.38929(7) 0.8100(3) 0.0348(9) Uani 1 1 d . . . . .
 H02A H 0.393402 0.399987 0.842640 0.042 Uiso 1 1 calc R U . . .
 H02B H 0.412582 0.386979 0.861627 0.042 Uiso 1 1 calc R U . . .
 C022 C 0.49676(8) 0.53633(8) 0.6687(3) 0.0335(9) Uani 1 1 d . . . . .
 H02C H 0.479523 0.519377 0.652953 0.040 Uiso 1 1 calc R U . . .
 H02D H 0.508029 0.541998 0.604515 0.040 Uiso 1 1 calc R U . . .
 C023 C 0.37801(8) 0.36176(7) 0.7741(3) 0.0365(9) Uani 1 1 d . . . . .
 H02E H 0.369679 0.350114 0.836362 0.044 Uiso 1 1 calc R U . . .
 H02F H 0.385840 0.352961 0.730387 0.044 Uiso 1 1 calc R U . . .
 C024 C 0.51267(7) 0.50596(7) 0.7371(3) 0.0346(9) Uani 1 1 d . . . . .
 H02G H 0.523883 0.504666 0.793713 0.042 Uiso 1 1 calc R U . . .
 H02H H 0.522153 0.507590 0.670199 0.042 Uiso 1 1 calc R U . . .
 C025 C 0.49068(7) 0.55811(8) 0.7002(3) 0.0321(9) Uani 1 1 d . . . . .
 C026 C 0.37666(7) 0.43479(8) 0.4708(3) 0.0341(9) Uani 1 1 d . . . . .
 C027 C 0.46355(8) 0.53335(8) 1.0791(3) 0.0369(9) Uani 1 1 d . . . . .
 C028 C 0.43839(7) 0.42829(7) 0.7289(3) 0.0310(8) Uani 1 1 d . . . . .
 C029 C 0.48557(7) 0.47980(7) 0.7351(3) 0.0307(8) Uani 1 1 d . . . . .
 C030 C 0.61923(8) 0.61479(8) 0.9387(3) 0.0378(9) Uani 1 1 d . . . . .
 H030 H 0.636361 0.616611 0.955978 0.045 Uiso 1 1 calc R U . . .
 C031 C 0.41986(7) 0.48758(7) 0.5694(3) 0.0299(8) Uani 1 1 d . . . . .
 C032 C 0.42834(8) 0.49377(8) 0.9950(3) 0.0343(9) Uani 1 1 d . . . . .
 O033 O 0.48335(7) 0.69559(7) 0.7313(2) 0.0612(9) Uani 1 1 d . . . . .
 C034 C 0.53899(7) 0.55477(7) 0.7702(3) 0.0307(8) Uani 1 1 d . . . . .
 H034 H 0.537978 0.571234 0.749295 0.037 Uiso 1 1 calc R U . . .
 C035 C 0.41345(8) 0.48538(9) 1.0882(3) 0.0402(9) Uani 1 1 d . . . . .
 H035 H 0.396225 0.469163 1.091036 0.048 Uiso 1 1 calc R U . . .
 C036 C 0.45710(8) 0.55707(8) 0.4918(3) 0.0353(9) Uani 1 1 d . . . . .
 C037 C 0.43766(8) 0.55948(8) 0.8592(3) 0.0389(9) Uani 1 1 d . . . . .
 C038 C 0.40522(7) 0.46470(7) 0.7428(3) 0.0306(8) Uani 1 1 d . . . . .
 C039 C 0.47077(7) 0.46779(7) 0.8250(3) 0.0328(8) Uani 1 1 d . . . . .
 H039 H 0.476824 0.477220 0.889562 0.039 Uiso 1 1 calc R U . . .
 C040 C 0.57144(8) 0.58607(8) 0.9044(3) 0.0323(9) Uani 1 1 d . . . . .
 C041 C 0.46252(8) 0.56929(8) 0.7936(3) 0.0351(9) Uani 1 1 d . . . . .
 C042 C 0.34461(8) 0.46592(9) 0.7244(3) 0.0429(10) Uani 1 1 d . . . . .
 H042 H 0.340460 0.461452 0.652660 0.051 Uiso 1 1 calc R U . . .
 C043 C 0.56974(8) 0.60939(8) 0.8890(3) 0.0385(9) Uani 1 1 d . . . . .
 H043 H 0.552663 0.607664 0.871518 0.046 Uiso 1 1 calc R U . . .
 C044 C 0.40202(7) 0.46243(7) 0.6287(3) 0.0308(8) Uani 1 1 d . . . . .
 C045 C 0.37300(8) 0.41173(8) 0.4199(3) 0.0399(10) Uani 1 1 d . . . . .
 H045 H 0.375679 0.398787 0.457396 0.048 Uiso 1 1 calc R U . . .
 C046 C 0.33728(8) 0.36961(8) 0.7768(3) 0.0390(9) Uani 1 1 d . . . . .
 H04A H 0.328629 0.355678 0.832306 0.047 Uiso 1 1 calc R U . . .
 H04B H 0.348518 0.387448 0.811475 0.047 Uiso 1 1 calc R U . . .
 C047 C 0.36448(8) 0.44842(9) 0.3097(3) 0.0460(10) Uani 1 1 d . . . . .
 H047 H 0.361265 0.461026 0.272318 0.055 Uiso 1 1 calc R U . . .
 O048 O 0.51107(8) 0.67569(7) 1.0546(3) 0.0728(10) Uani 1 1 d . . . . .
 C049 C 0.44738(7) 0.44240(7) 0.8235(3) 0.0317(8) Uani 1 1 d . . . . .
 H049 H 0.437532 0.434666 0.886221 0.038 Uiso 1 1 calc R U . . .
 C050 C 0.49959(8) 0.57442(9) 1.1541(3) 0.0411(10) Uani 1 1 d . . . . .
 H05A H 0.503284 0.564750 1.210526 0.049 Uiso 1 1 calc R U . . .
 H05B H 0.486932 0.580222 1.181236 0.049 Uiso 1 1 calc R U . . .
 C051 C 0.56199(8) 0.55544(8) 0.7057(3) 0.0333(9) Uani 1 1 d . . . . .
 H05C H 0.579334 0.572226 0.721991 0.040 Uiso 1 1 calc R U . . .
 H05D H 0.564056 0.539601 0.724152 0.040 Uiso 1 1 calc R U . . .
 C052 C 0.45318(8) 0.51717(8) 0.9903(3) 0.0378(9) Uani 1 1 d . . . . .
 H052 H 0.463247 0.522304 0.926847 0.045 Uiso 1 1 calc R U . . .
 C053 C 0.49271(9) 0.59729(9) 0.4133(3) 0.0451(11) Uani 1 1 d . . . . .
 H053 H 0.508321 0.606006 0.369562 0.054 Uiso 1 1 calc R U . . .
 C054 C 0.37232(8) 0.45331(9) 0.4134(3) 0.0413(10) Uani 1 1 d . . . . .
 H054 H 0.374809 0.469434 0.446094 0.050 Uiso 1 1 calc R U . . .
 C055 C 0.48019(8) 0.56925(9) 0.4290(3) 0.0398(10) Uani 1 1 d . . . . .
 H055 H 0.487202 0.558811 0.397746 0.048 Uiso 1 1 calc R U . . .
 C056 C 0.39344(9) 0.52540(9) 0.8902(3) 0.0429(10) Uani 1 1 d . . . . .
 C057 C 0.59658(8) 0.58923(8) 0.9299(3) 0.0364(9) Uani 1 1 d . . . . .
 H057 H 0.598259 0.573583 0.941583 0.044 Uiso 1 1 calc R U . . .
 C058 C 0.35575(8) 0.36308(7) 0.7120(3) 0.0347(9) Uani 1 1 d . . . . .
 H05E H 0.364429 0.377098 0.656842 0.042 Uiso 1 1 calc R U . . .
 H05F H 0.344421 0.345337 0.676842 0.042 Uiso 1 1 calc R U . . .
 C059 C 0.50732(8) 0.58522(8) 0.6721(3) 0.0381(9) Uani 1 1 d . . . . .
 H059 H 0.522495 0.590275 0.627459 0.046 Uiso 1 1 calc R U . . .
 C060 C 0.54657(8) 0.55834(8) 0.8869(3) 0.0345(9) Uani 1 1 d . . . . .
 H06A H 0.531140 0.556691 0.928890 0.041 Uiso 1 1 calc R U . . .
 H06B H 0.550433 0.543922 0.909609 0.041 Uiso 1 1 calc R U . . .
 C061 C 0.37037(8) 0.49906(9) 0.8589(3) 0.0415(10) Uani 1 1 d . . . . .
 C062 C 0.61716(8) 0.63757(9) 0.9225(3) 0.0416(10) Uani 1 1 d . . . . .
 H062 H 0.632844 0.655148 0.927855 0.050 Uiso 1 1 calc R U . . .
 C063 C 0.33099(8) 0.44628(9) 0.8011(4) 0.0441(10) Uani 1 1 d . . . . .
 C064 C 0.36127(8) 0.42536(10) 0.2598(3) 0.0478(11) Uani 1 1 d . . . . .
 H064 H 0.356211 0.422216 0.188153 0.057 Uiso 1 1 calc R U . . .
 C065 C 0.44709(8) 0.57230(8) 0.5382(3) 0.0395(9) Uani 1 1 d . . . . .
 H065 H 0.431201 0.563573 0.580466 0.047 Uiso 1 1 calc R U . . .
 C066 C 0.59213(8) 0.63487(8) 0.8984(3) 0.0418(10) Uani 1 1 d . . . . .
 H066 H 0.590468 0.650580 0.888418 0.050 Uiso 1 1 calc R U . . .
 C067 C 0.36418(8) 0.49194(9) 0.7533(3) 0.0413(10) Uani 1 1 d . . . . .
 H067 H 0.373615 0.505234 0.700773 0.050 Uiso 1 1 calc R U . . .
 C068 C 0.50179(9) 0.60470(8) 0.7091(3) 0.0418(10) Uani 1 1 d . . . . .
 H068 H 0.513414 0.623320 0.691686 0.050 Uiso 1 1 calc R U . . .
 C069 C 0.44925(8) 0.52535(9) 1.1726(3) 0.0405(10) Uani 1 1 d . . . . .
 H069 H 0.456377 0.536222 1.233652 0.049 Uiso 1 1 calc R U . . .
 C070 C 0.36551(8) 0.40700(9) 0.3156(3) 0.0450(10) Uani 1 1 d . . . . .
 H070 H 0.363292 0.391032 0.282271 0.054 Uiso 1 1 calc R U . . .
 C071 C 0.35516(8) 0.47925(9) 0.9334(3) 0.0450(10) Uani 1 1 d . . . . .
 H071 H 0.358335 0.483792 1.005461 0.054 Uiso 1 1 calc R U . . .
 C072 C 0.31523(9) 0.37060(9) 0.7138(3) 0.0463(10) Uani 1 1 d . . . . .
 H07C H 0.305999 0.353967 0.670277 0.056 Uiso 1 1 calc R U . . .
 H07D H 0.323905 0.386414 0.665930 0.056 Uiso 1 1 calc R U . . .
 C073 C 0.47919(8) 0.59705(8) 0.7717(3) 0.0408(10) Uani 1 1 d . . . . .
 H073 H 0.475124 0.610205 0.798923 0.049 Uiso 1 1 calc R U . . .
 C074 C 0.42455(9) 0.50139(9) 1.1759(3) 0.0441(10) Uani 1 1 d . . . . .
 H074 H 0.414929 0.495771 1.240295 0.053 Uiso 1 1 calc R U . . .
 C075 C 0.49012(10) 0.70232(9) 0.8341(3) 0.0542(12) Uani 1 1 d . . . . .
 C076 C 0.46015(9) 0.60031(8) 0.5234(3) 0.0444(10) Uani 1 1 d . . . . .
 C077 C 0.52565(9) 0.59872(9) 1.1185(3) 0.0490(11) Uani 1 1 d . . . . .
 H07A H 0.535532 0.609494 1.180828 0.059 Uiso 1 1 calc R U . . .
 H07B H 0.537125 0.592199 1.085353 0.059 Uiso 1 1 calc R U . . .
 C078 C 0.33569(8) 0.45330(9) 0.9051(3) 0.0457(10) Uani 1 1 d . . . . .
 H078 H 0.325483 0.440225 0.957370 0.055 Uiso 1 1 calc R U . . .
 C079 C 0.30425(10) 0.39834(10) 0.8382(4) 0.0561(12) Uani 1 1 d . . . . .
 H07E H 0.289700 0.397565 0.883397 0.067 Uiso 1 1 calc R U . . .
 H07F H 0.319577 0.400988 0.883366 0.067 Uiso 1 1 calc R U . . .
 C080 C 0.48294(9) 0.61272(9) 0.4598(3) 0.0473(11) Uani 1 1 d . . . . .
 H080 H 0.491848 0.631816 0.448097 0.057 Uiso 1 1 calc R U . . .
 C081 C 0.49766(10) 0.68611(9) 0.8872(4) 0.0547(12) Uani 1 1 d . . . . .
 H081 H 0.498053 0.671461 0.852782 0.066 Uiso 1 1 calc R U . . .
 C082 C 0.39312(10) 0.53794(10) 0.9844(3) 0.0555(12) Uani 1 1 d . . . . .
 H082 H 0.377239 0.530123 1.026825 0.067 Uiso 1 1 calc R U . . .
 C083 C 0.43851(10) 0.57252(9) 0.9520(3) 0.0508(11) Uani 1 1 d . . . . .
 H083 H 0.454513 0.588805 0.971816 0.061 Uiso 1 1 calc R U . . .
 C084 C 0.50477(11) 0.69149(10) 0.9930(4) 0.0607(13) Uani 1 1 d . . . . .
 O085 O 0.48267(9) 0.74797(8) 1.1268(3) 0.0751(11) Uani 1 1 d . . . . .
 C086 C 0.45877(10) 0.64158(9) 0.5508(4) 0.0572(12) Uani 1 1 d . . . . .
 H08A H 0.459833 0.644506 0.474212 0.069 Uiso 1 1 calc R U . . .
 H08B H 0.477198 0.652895 0.580766 0.069 Uiso 1 1 calc R U . . .
 C087 C 0.50997(12) 0.65256(10) 1.0080(4) 0.0613(13) Uani 1 1 d . . . . .
 H08C H 0.524009 0.658305 0.952662 0.074 Uiso 1 1 calc R U . . .
 H08D H 0.491895 0.641020 0.975524 0.074 Uiso 1 1 calc R U . . .
 C088 C 0.52249(11) 0.61714(10) 1.0432(4) 0.0567(12) Uani 1 1 d . . . . .
 H08E H 0.508292 0.605803 0.991544 0.068 Uiso 1 1 calc R U . . .
 H08F H 0.539826 0.627829 1.004711 0.068 Uiso 1 1 calc R U . . .
 C089 C 0.41578(11) 0.56145(10) 1.0147(4) 0.0614(13) Uani 1 1 d . . . . .
 H089 H 0.415838 0.570067 1.078529 0.074 Uiso 1 1 calc R U . . .
 C090 C 0.29378(9) 0.37274(10) 0.7783(4) 0.0578(12) Uani 1 1 d . . . . .
 H09M H 0.279228 0.371044 0.730817 0.069 Uiso 1 1 calc R U . . .
 H09N H 0.285476 0.357248 0.827814 0.069 Uiso 1 1 calc R U . . .
 C091 C 0.48989(11) 0.72386(10) 0.8836(4) 0.0590(13) Uani 1 1 d . . . . .
 H091 H 0.484001 0.734632 0.847372 0.071 Uiso 1 1 calc R U . . .
 C092 C 0.49844(12) 0.72962(10) 0.9880(4) 0.0676(15) Uani 1 1 d . . . . .
 C093 C 0.51500(12) 0.63645(11) 1.0923(4) 0.0643(14) Uani 1 1 d . . . . .
 H09A H 0.529889 0.649173 1.138997 0.077 Uiso 1 1 calc R U . . .
 H09B H 0.498352 0.626136 1.135138 0.077 Uiso 1 1 calc R U . . .
 C094 C 0.47560(11) 0.71205(10) 0.6716(4) 0.0616(13) Uani 1 1 d . . . . .
 H09C H 0.490794 0.731117 0.669656 0.074 Uiso 1 1 calc R U . . .
 H09D H 0.459658 0.711820 0.704228 0.074 Uiso 1 1 calc R U . . .
 C095 C 0.44149(13) 0.67485(11) 0.5517(5) 0.0758(16) Uani 1 1 d . . . . .
 H09E H 0.437126 0.671460 0.476326 0.091 Uiso 1 1 calc R U . . .
 H09F H 0.427423 0.677966 0.584125 0.091 Uiso 1 1 calc R U . . .
 C096 C 0.46862(11) 0.70074(11) 0.5622(4) 0.0656(14) Uani 1 1 d . . . . .
 H09G H 0.483080 0.697200 0.537124 0.079 Uiso 1 1 calc R U . . .
 H09H H 0.468616 0.714746 0.515953 0.079 Uiso 1 1 calc R U . . .
 C097 C 0.50576(13) 0.71358(11) 1.0415(4) 0.0690(15) Uani 1 1 d . . . . .
 H097 H 0.511545 0.717631 1.112161 0.083 Uiso 1 1 calc R U . . .
 C098 C 0.43907(11) 0.64923(10) 0.5991(4) 0.0643(13) Uani 1 1 d . . . . .
 H09I H 0.420229 0.633996 0.589287 0.077 Uiso 1 1 calc R U . . .
 H09J H 0.442580 0.651985 0.675195 0.077 Uiso 1 1 calc R U . . .
 C099 C 0.50009(14) 0.75468(12) 1.0390(4) 0.0759(17) Uani 1 1 d . . . . .
 H09K H 0.519086 0.767186 1.061169 0.091 Uiso 1 1 calc R U . . .
 H09L H 0.495087 0.764358 0.986867 0.091 Uiso 1 1 calc R U . . .
 C100 C 0.44324(14) 0.74398(14) 1.2690(5) 0.0859(18) Uani 1 1 d . . . . .
 C101 C 0.46935(17) 0.79041(14) 1.1075(5) 0.098(2) Uani 1 1 d . . . . .
 H10A H 0.485094 0.801631 1.152256 0.148 Uiso 1 1 calc R U . . .
 H10B H 0.454741 0.794352 1.123056 0.148 Uiso 1 1 calc R U . . .
 H10C H 0.474666 0.794552 1.033965 0.148 Uiso 1 1 calc R U . . .
 C102 C 0.43233(17) 0.73383(17) 1.0299(6) 0.116(3) Uani 1 1 d . . . . .
 H10D H 0.441339 0.738628 0.961525 0.174 Uiso 1 1 calc R U . . .
 H10E H 0.417366 0.737778 1.030453 0.174 Uiso 1 1 calc R U . . .
 H10F H 0.425111 0.714383 1.043168 0.174 Uiso 1 1 calc R U . . .
 C103 C 0.46310(15) 0.76283(14) 1.3488(5) 0.093(2) Uani 1 1 d . . . . .
 H10G H 0.479419 0.761033 1.348387 0.139 Uiso 1 1 calc R U . . .
 H10H H 0.454690 0.758122 1.418314 0.139 Uiso 1 1 calc R U . . .
 H10I H 0.468172 0.781643 1.332010 0.139 Uiso 1 1 calc R U . . .
 C104 C 0.41732(17) 0.7469(2) 1.2798(7) 0.129(3) Uani 1 1 d . . . . .
 H10J H 0.421466 0.764931 1.254757 0.193 Uiso 1 1 calc R U . . .
 H10K H 0.411792 0.744865 1.353370 0.193 Uiso 1 1 calc R U . . .
 H10L H 0.402480 0.732809 1.238001 0.193 Uiso 1 1 calc R U . . .
 C105 C 0.43688(18) 0.71502(14) 1.2914(5) 0.109(2) Uani 1 1 d . . . . .
 H10M H 0.424959 0.702833 1.236497 0.163 Uiso 1 1 calc R U . . .
 H10N H 0.427734 0.709139 1.359282 0.163 Uiso 1 1 calc R U . . .
 H10O H 0.453867 0.714434 1.292901 0.163 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
 Si01 O085 1.644(4) . ?
 Si01 C100 1.879(7) . ?
 Si01 C101 1.850(7) . ?
 Si01 C102 1.847(8) . ?
 O002 C021 1.439(4) . ?
 O002 C028 1.366(4) . ?
 N003 C022 1.478(5) . ?
 N003 C024 1.474(5) . ?
 N003 C034 1.484(5) . ?
 N004 N010 1.360(4) . ?
 N004 C013 1.353(5) . ?
 N004 C036 1.423(5) . ?
 O005 H005 0.8400 . ?
 O005 C051 1.417(4) . ?
 O006 C027 1.367(5) . ?
 O006 C050 1.436(5) . ?
 N007 N010 1.306(4) . ?
 N007 C031 1.366(5) . ?
 N008 N009 1.305(4) . ?
 N008 C038 1.370(5) . ?
 N009 N016 1.354(4) . ?
 N011 C025 1.352(5) . ?
 N011 C041 1.337(5) . ?
 C012 H012 0.9500 . ?
 C012 C020 1.371(5) . ?
 C012 C029 1.397(5) . ?
 C013 H013 0.9500 . ?
 C013 C031 1.362(5) . ?
 O014 C076 1.366(5) . ?
 O014 C086 1.436(5) . ?
 O015 C063 1.366(5) . ?
 O015 C079 1.452(6) . ?
 N016 C019 1.348(5) . ?
 N016 C032 1.432(5) . ?
 N017 C037 1.340(5) . ?
 N017 C056 1.353(5) . ?
 C018 H018 0.9500 . ?
 C018 C026 1.473(5) . ?
 C018 C044 1.337(5) . ?
 C019 H019 0.9500 . ?
 C019 C038 1.363(5) . ?
 C020 H020 0.9500 . ?
 C020 C028 1.388(5) . ?
 C021 H02A 0.9900 . ?
 C021 H02B 0.9900 . ?
 C021 C023 1.518(5) . ?
 C022 H02C 0.9900 . ?
 C022 H02D 0.9900 . ?
 C022 C025 1.494(5) . ?
 C023 H02E 0.9900 . ?
 C023 H02F 0.9900 . ?
 C023 C058 1.525(6) . ?
 C024 H02G 0.9900 . ?
 C024 H02H 0.9900 . ?
 C024 C029 1.511(5) . ?
 C025 C059 1.390(6) . ?
 C026 C045 1.380(6) . ?
 C026 C054 1.400(6) . ?
 C027 C052 1.392(5) . ?
 C027 C069 1.388(6) . ?
 C028 C049 1.398(5) . ?
 C029 C039 1.385(5) . ?
 C030 H030 0.9500 . ?
 C030 C057 1.379(6) . ?
 C030 C062 1.370(6) . ?
 C031 C044 1.479(5) . ?
 C032 C035 1.399(5) . ?
 C032 C052 1.371(6) . ?
 O033 C075 1.368(6) . ?
 O033 C094 1.434(6) . ?
 C034 H034 1.0000 . ?
 C034 C051 1.527(5) . ?
 C034 C060 1.538(5) . ?
 C035 H035 0.9500 . ?
 C035 C074 1.381(6) . ?
 C036 C055 1.390(6) . ?
 C036 C065 1.382(6) . ?
 C037 C041 1.488(6) . ?
 C037 C083 1.386(6) . ?
 C038 C044 1.468(5) . ?
 C039 H039 0.9500 . ?
 C039 C049 1.386(5) . ?
 C040 C043 1.387(6) . ?
 C040 C057 1.384(6) . ?
 C040 C060 1.514(5) . ?
 C041 C073 1.400(6) . ?
 C042 H042 0.9500 . ?
 C042 C063 1.392(6) . ?
 C042 C067 1.381(6) . ?
 C043 H043 0.9500 . ?
 C043 C066 1.370(6) . ?
 C045 H045 0.9500 . ?
 C045 C070 1.385(6) . ?
 C046 H04A 0.9900 . ?
 C046 H04B 0.9900 . ?
 C046 C058 1.520(6) . ?
 C046 C072 1.511(6) . ?
 C047 H047 0.9500 . ?
 C047 C054 1.381(6) . ?
 C047 C064 1.382(6) . ?
 O048 C084 1.368(6) . ?
 O048 C087 1.413(6) . ?
 C049 H049 0.9500 . ?
 C050 H05A 0.9900 . ?
 C050 H05B 0.9900 . ?
 C050 C077 1.501(6) . ?
 C051 H05C 0.9900 . ?
 C051 H05D 0.9900 . ?
 C052 H052 0.9500 . ?
 C053 H053 0.9500 . ?
 C053 C055 1.394(6) . ?
 C053 C080 1.382(6) . ?
 C054 H054 0.9500 . ?
 C055 H055 0.9500 . ?
 C056 C061 1.466(6) . ?
 C056 C082 1.403(6) . ?
 C057 H057 0.9500 . ?
 C058 H05E 0.9900 . ?
 C058 H05F 0.9900 . ?
 C059 H059 0.9500 . ?
 C059 C068 1.374(6) . ?
 C060 H06A 0.9900 . ?
 C060 H06B 0.9900 . ?
 C061 C067 1.403(6) . ?
 C061 C071 1.394(6) . ?
 C062 H062 0.9500 . ?
 C062 C066 1.384(6) . ?
 C063 C078 1.375(6) . ?
 C064 H064 0.9500 . ?
 C064 C070 1.379(6) . ?
 C065 H065 0.9500 . ?
 C065 C076 1.389(6) . ?
 C066 H066 0.9500 . ?
 C067 H067 0.9500 . ?
 C068 H068 0.9500 . ?
 C068 C073 1.384(6) . ?
 C069 H069 0.9500 . ?
 C069 C074 1.380(6) . ?
 C070 H070 0.9500 . ?
 C071 H071 0.9500 . ?
 C071 C078 1.375(6) . ?
 C072 H07C 0.9900 . ?
 C072 H07D 0.9900 . ?
 C072 C090 1.523(6) . ?
 C073 H073 0.9500 . ?
 C074 H074 0.9500 . ?
 C075 C081 1.371(7) . ?
 C075 C091 1.382(7) . ?
 C076 C080 1.385(6) . ?
 C077 H07A 0.9900 . ?
 C077 H07B 0.9900 . ?
 C077 C088 1.495(6) . ?
 C078 H078 0.9500 . ?
 C079 H07E 0.9900 . ?
 C079 H07F 0.9900 . ?
 C079 C090 1.477(7) . ?
 C080 H080 0.9500 . ?
 C081 H081 0.9500 . ?
 C081 C084 1.401(7) . ?
 C082 H082 0.9500 . ?
 C082 C089 1.366(7) . ?
 C083 H083 0.9500 . ?
 C083 C089 1.375(7) . ?
 C084 C097 1.373(7) . ?
 O085 C099 1.416(6) . ?
 C086 H08A 0.9900 . ?
 C086 H08B 0.9900 . ?
 C086 C098 1.517(7) . ?
 C087 H08C 0.9900 . ?
 C087 H08D 0.9900 . ?
 C087 C093 1.530(7) . ?
 C088 H08E 0.9900 . ?
 C088 H08F 0.9900 . ?
 C088 C093 1.496(7) . ?
 C089 H089 0.9500 . ?
 C090 H09M 0.9900 . ?
 C090 H09N 0.9900 . ?
 C091 H091 0.9500 . ?
 C091 C092 1.401(7) . ?
 C092 C097 1.358(8) . ?
 C092 C099 1.523(7) . ?
 C093 H09A 0.9900 . ?
 C093 H09B 0.9900 . ?
 C094 H09C 0.9900 . ?
 C094 H09D 0.9900 . ?
 C094 C096 1.507(7) . ?
 C095 H09E 0.9900 . ?
 C095 H09F 0.9900 . ?
 C095 C096 1.510(8) . ?
 C095 C098 1.515(7) . ?
 C096 H09G 0.9900 . ?
 C096 H09H 0.9900 . ?
 C097 H097 0.9500 . ?
 C098 H09I 0.9900 . ?
 C098 H09J 0.9900 . ?
 C099 H09K 0.9900 . ?
 C099 H09L 0.9900 . ?
 C100 C103 1.500(9) . ?
 C100 C104 1.566(10) . ?
 C100 C105 1.522(9) . ?
 C101 H10A 0.9800 . ?
 C101 H10B 0.9800 . ?
 C101 H10C 0.9800 . ?
 C102 H10D 0.9800 . ?
 C102 H10E 0.9800 . ?
 C102 H10F 0.9800 . ?
 C103 H10G 0.9800 . ?
 C103 H10H 0.9800 . ?
 C103 H10I 0.9800 . ?
 C104 H10J 0.9800 . ?
 C104 H10K 0.9800 . ?
 C104 H10L 0.9800 . ?
 C105 H10M 0.9800 . ?
 C105 H10N 0.9800 . ?
 C105 H10O 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
 O085 Si01 C100 105.1(2) . . ?
 O085 Si01 C101 110.3(3) . . ?
 O085 Si01 C102 108.4(3) . . ?
 C101 Si01 C100 111.4(3) . . ?
 C102 Si01 C100 113.4(4) . . ?
 C102 Si01 C101 108.1(3) . . ?
 C028 O002 C021 118.0(3) . . ?
 C022 N003 C034 111.7(3) . . ?
 C024 N003 C022 113.5(3) . . ?
 C024 N003 C034 110.9(3) . . ?
 N010 N004 C036 120.2(3) . . ?
 C013 N004 N010 110.5(3) . . ?
 C013 N004 C036 129.3(3) . . ?
 C051 O005 H005 109.5 . . ?
 C027 O006 C050 117.8(3) . . ?
 N010 N007 C031 109.7(3) . . ?
 N009 N008 C038 109.0(3) . . ?
 N008 N009 N016 107.4(3) . . ?
 N007 N010 N004 106.6(3) . . ?
 C041 N011 C025 119.4(3) . . ?
 C020 C012 H012 119.1 . . ?
 C020 C012 C029 121.8(3) . . ?
 C029 C012 H012 119.1 . . ?
 N004 C013 H013 127.4 . . ?
 N004 C013 C031 105.1(3) . . ?
 C031 C013 H013 127.4 . . ?
 C076 O014 C086 118.3(4) . . ?
 C063 O015 C079 117.3(4) . . ?
 N009 N016 C032 121.6(3) . . ?
 C019 N016 N009 110.2(3) . . ?
 C019 N016 C032 128.0(3) . . ?
 C037 N017 C056 118.1(3) . . ?
 C026 C018 H018 116.3 . . ?
 C044 C018 H018 116.3 . . ?
 C044 C018 C026 127.3(4) . . ?
 N016 C019 H019 127.3 . . ?
 N016 C019 C038 105.4(3) . . ?
 C038 C019 H019 127.3 . . ?
 C012 C020 H020 119.9 . . ?
 C012 C020 C028 120.3(3) . . ?
 C028 C020 H020 119.9 . . ?
 O002 C021 H02A 110.5 . . ?
 O002 C021 H02B 110.5 . . ?
 O002 C021 C023 106.3(3) . . ?
 H02A C021 H02B 108.7 . . ?
 C023 C021 H02A 110.5 . . ?
 C023 C021 H02B 110.5 . . ?
 N003 C022 H02C 109.5 . . ?
 N003 C022 H02D 109.5 . . ?
 N003 C022 C025 110.8(3) . . ?
 H02C C022 H02D 108.1 . . ?
 C025 C022 H02C 109.5 . . ?
 C025 C022 H02D 109.5 . . ?
 C021 C023 H02E 108.7 . . ?
 C021 C023 H02F 108.7 . . ?
 C021 C023 C058 114.2(3) . . ?
 H02E C023 H02F 107.6 . . ?
 C058 C023 H02E 108.7 . . ?
 C058 C023 H02F 108.7 . . ?
 N003 C024 H02G 108.4 . . ?
 N003 C024 H02H 108.4 . . ?
 N003 C024 C029 115.7(3) . . ?
 H02G C024 H02H 107.4 . . ?
 C029 C024 H02G 108.4 . . ?
 C029 C024 H02H 108.4 . . ?
 N011 C025 C022 117.0(3) . . ?
 N011 C025 C059 120.7(4) . . ?
 C059 C025 C022 122.3(3) . . ?
 C045 C026 C018 120.4(4) . . ?
 C045 C026 C054 117.6(4) . . ?
 C054 C026 C018 121.9(3) . . ?
 O006 C027 C052 115.1(3) . . ?
 O006 C027 C069 124.7(3) . . ?
 C069 C027 C052 120.2(4) . . ?
 O002 C028 C020 115.8(3) . . ?
 O002 C028 C049 125.1(3) . . ?
 C020 C028 C049 119.2(3) . . ?
 C012 C029 C024 119.9(3) . . ?
 C039 C029 C012 117.3(3) . . ?
 C039 C029 C024 122.5(3) . . ?
 C057 C030 H030 119.8 . . ?
 C062 C030 H030 119.8 . . ?
 C062 C030 C057 120.3(4) . . ?
 N007 C031 C044 121.9(3) . . ?
 C013 C031 N007 108.0(3) . . ?
 C013 C031 C044 130.1(3) . . ?
 C035 C032 N016 119.1(3) . . ?
 C052 C032 N016 119.6(3) . . ?
 C052 C032 C035 121.3(3) . . ?
 C075 O033 C094 117.7(4) . . ?
 N003 C034 H034 106.2 . . ?
 N003 C034 C051 116.3(3) . . ?
 N003 C034 C060 111.3(3) . . ?
 C051 C034 H034 106.2 . . ?
 C051 C034 C060 110.0(3) . . ?
 C060 C034 H034 106.2 . . ?
 C032 C035 H035 121.0 . . ?
 C074 C035 C032 118.0(4) . . ?
 C074 C035 H035 121.0 . . ?
 C055 C036 N004 119.6(4) . . ?
 C065 C036 N004 119.2(3) . . ?
 C065 C036 C055 121.1(4) . . ?
 N017 C037 C041 116.2(3) . . ?
 N017 C037 C083 123.0(4) . . ?
 C083 C037 C041 120.6(4) . . ?
 N008 C038 C044 122.7(3) . . ?
 C019 C038 N008 108.0(3) . . ?
 C019 C038 C044 129.3(3) . . ?
 C029 C039 H039 119.0 . . ?
 C029 C039 C049 122.0(3) . . ?
 C049 C039 H039 119.0 . . ?
 C043 C040 C060 119.7(4) . . ?
 C057 C040 C043 117.9(4) . . ?
 C057 C040 C060 122.3(4) . . ?
 N011 C041 C037 116.6(3) . . ?
 N011 C041 C073 122.5(4) . . ?
 C073 C041 C037 120.9(4) . . ?
 C063 C042 H042 120.2 . . ?
 C067 C042 H042 120.2 . . ?
 C067 C042 C063 119.6(4) . . ?
 C040 C043 H043 119.2 . . ?
 C066 C043 C040 121.5(4) . . ?
 C066 C043 H043 119.2 . . ?
 C018 C044 C031 122.8(3) . . ?
 C018 C044 C038 121.8(3) . . ?
 C038 C044 C031 115.4(3) . . ?
 C026 C045 H045 119.2 . . ?
 C026 C045 C070 121.6(4) . . ?
 C070 C045 H045 119.2 . . ?
 H04A C046 H04B 107.7 . . ?
 C058 C046 H04A 108.8 . . ?
 C058 C046 H04B 108.8 . . ?
 C072 C046 H04A 108.8 . . ?
 C072 C046 H04B 108.8 . . ?
 C072 C046 C058 113.7(3) . . ?
 C054 C047 H047 119.7 . . ?
 C054 C047 C064 120.6(4) . . ?
 C064 C047 H047 119.7 . . ?
 C084 O048 C087 117.4(4) . . ?
 C028 C049 H049 120.3 . . ?
 C039 C049 C028 119.4(3) . . ?
 C039 C049 H049 120.3 . . ?
 O006 C050 H05A 110.2 . . ?
 O006 C050 H05B 110.2 . . ?
 O006 C050 C077 107.4(3) . . ?
 H05A C050 H05B 108.5 . . ?
 C077 C050 H05A 110.2 . . ?
 C077 C050 H05B 110.2 . . ?
 O005 C051 C034 110.2(3) . . ?
 O005 C051 H05C 109.6 . . ?
 O005 C051 H05D 109.6 . . ?
 C034 C051 H05C 109.6 . . ?
 C034 C051 H05D 109.6 . . ?
 H05C C051 H05D 108.1 . . ?
 C027 C052 H052 120.2 . . ?
 C032 C052 C027 119.6(3) . . ?
 C032 C052 H052 120.2 . . ?
 C055 C053 H053 119.2 . . ?
 C080 C053 H053 119.2 . . ?
 C080 C053 C055 121.6(4) . . ?
 C026 C054 H054 119.6 . . ?
 C047 C054 C026 120.8(4) . . ?
 C047 C054 H054 119.6 . . ?
 C036 C055 C053 117.7(4) . . ?
 C036 C055 H055 121.1 . . ?
 C053 C055 H055 121.1 . . ?
 N017 C056 C061 117.5(3) . . ?
 N017 C056 C082 121.2(4) . . ?
 C082 C056 C061 121.3(4) . . ?
 C030 C057 C040 120.9(4) . . ?
 C030 C057 H057 119.6 . . ?
 C040 C057 H057 119.6 . . ?
 C023 C058 H05E 108.6 . . ?
 C023 C058 H05F 108.6 . . ?
 C046 C058 C023 114.6(3) . . ?
 C046 C058 H05E 108.6 . . ?
 C046 C058 H05F 108.6 . . ?
 H05E C058 H05F 107.6 . . ?
 C025 C059 H059 120.0 . . ?
 C068 C059 C025 119.9(4) . . ?
 C068 C059 H059 120.0 . . ?
 C034 C060 H06A 109.8 . . ?
 C034 C060 H06B 109.8 . . ?
 C040 C060 C034 109.5(3) . . ?
 C040 C060 H06A 109.8 . . ?
 C040 C060 H06B 109.8 . . ?
 H06A C060 H06B 108.2 . . ?
 C067 C061 C056 121.6(4) . . ?
 C071 C061 C056 120.8(4) . . ?
 C071 C061 C067 117.4(4) . . ?
 C030 C062 H062 120.1 . . ?
 C030 C062 C066 119.7(4) . . ?
 C066 C062 H062 120.1 . . ?
 O015 C063 C042 115.3(4) . . ?
 O015 C063 C078 124.8(4) . . ?
 C078 C063 C042 120.0(4) . . ?
 C047 C064 H064 120.5 . . ?
 C070 C064 C047 119.1(4) . . ?
 C070 C064 H064 120.5 . . ?
 C036 C065 H065 119.8 . . ?
 C036 C065 C076 120.3(4) . . ?
 C076 C065 H065 119.8 . . ?
 C043 C066 C062 119.6(4) . . ?
 C043 C066 H066 120.2 . . ?
 C062 C066 H066 120.2 . . ?
 C042 C067 C061 121.1(4) . . ?
 C042 C067 H067 119.4 . . ?
 C061 C067 H067 119.4 . . ?
 C059 C068 H068 120.2 . . ?
 C059 C068 C073 119.6(4) . . ?
 C073 C068 H068 120.2 . . ?
 C027 C069 H069 120.4 . . ?
 C074 C069 C027 119.1(4) . . ?
 C074 C069 H069 120.4 . . ?
 C045 C070 H070 119.9 . . ?
 C064 C070 C045 120.3(4) . . ?
 C064 C070 H070 119.9 . . ?
 C061 C071 H071 119.2 . . ?
 C078 C071 C061 121.7(4) . . ?
 C078 C071 H071 119.2 . . ?
 C046 C072 H07C 108.5 . . ?
 C046 C072 H07D 108.5 . . ?
 C046 C072 C090 115.0(4) . . ?
 H07C C072 H07D 107.5 . . ?
 C090 C072 H07C 108.5 . . ?
 C090 C072 H07D 108.5 . . ?
 C041 C073 H073 121.1 . . ?
 C068 C073 C041 117.8(4) . . ?
 C068 C073 H073 121.1 . . ?
 C035 C074 H074 119.1 . . ?
 C069 C074 C035 121.8(4) . . ?
 C069 C074 H074 119.1 . . ?
 O033 C075 C081 115.3(4) . . ?
 O033 C075 C091 124.1(4) . . ?
 C081 C075 C091 120.6(4) . . ?
 O014 C076 C065 115.3(4) . . ?
 O014 C076 C080 125.4(4) . . ?
 C080 C076 C065 119.3(4) . . ?
 C050 C077 H07A 108.4 . . ?
 C050 C077 H07B 108.4 . . ?
 H07A C077 H07B 107.5 . . ?
 C088 C077 C050 115.4(4) . . ?
 C088 C077 H07A 108.4 . . ?
 C088 C077 H07B 108.4 . . ?
 C063 C078 H078 120.0 . . ?
 C071 C078 C063 120.0(4) . . ?
 C071 C078 H078 120.0 . . ?
 O015 C079 H07E 110.0 . . ?
 O015 C079 H07F 110.0 . . ?
 O015 C079 C090 108.4(4) . . ?
 H07E C079 H07F 108.4 . . ?
 C090 C079 H07E 110.0 . . ?
 C090 C079 H07F 110.0 . . ?
 C053 C080 C076 119.9(4) . . ?
 C053 C080 H080 120.0 . . ?
 C076 C080 H080 120.0 . . ?
 C075 C081 H081 120.5 . . ?
 C075 C081 C084 119.0(4) . . ?
 C084 C081 H081 120.5 . . ?
 C056 C082 H082 120.2 . . ?
 C089 C082 C056 119.6(4) . . ?
 C089 C082 H082 120.2 . . ?
 C037 C083 H083 120.6 . . ?
 C089 C083 C037 118.8(4) . . ?
 C089 C083 H083 120.6 . . ?
 O048 C084 C081 123.7(4) . . ?
 O048 C084 C097 115.7(4) . . ?
 C097 C084 C081 120.7(5) . . ?
 C099 O085 Si01 123.3(3) . . ?
 O014 C086 H08A 110.3 . . ?
 O014 C086 H08B 110.3 . . ?
 O014 C086 C098 107.2(4) . . ?
 H08A C086 H08B 108.5 . . ?
 C098 C086 H08A 110.3 . . ?
 C098 C086 H08B 110.3 . . ?
 O048 C087 H08C 109.9 . . ?
 O048 C087 H08D 109.9 . . ?
 O048 C087 C093 108.7(4) . . ?
 H08C C087 H08D 108.3 . . ?
 C093 C087 H08C 109.9 . . ?
 C093 C087 H08D 109.9 . . ?
 C077 C088 H08E 108.6 . . ?
 C077 C088 H08F 108.6 . . ?
 C077 C088 C093 114.7(4) . . ?
 H08E C088 H08F 107.6 . . ?
 C093 C088 H08E 108.6 . . ?
 C093 C088 H08F 108.6 . . ?
 C082 C089 C083 119.3(4) . . ?
 C082 C089 H089 120.4 . . ?
 C083 C089 H089 120.4 . . ?
 C072 C090 H09M 108.6 . . ?
 C072 C090 H09N 108.6 . . ?
 C079 C090 C072 114.5(4) . . ?
 C079 C090 H09M 108.6 . . ?
 C079 C090 H09N 108.6 . . ?
 H09M C090 H09N 107.6 . . ?
 C075 C091 H091 120.4 . . ?
 C075 C091 C092 119.1(5) . . ?
 C092 C091 H091 120.4 . . ?
 C091 C092 C099 118.5(5) . . ?
 C097 C092 C091 120.6(5) . . ?
 C097 C092 C099 120.8(5) . . ?
 C087 C093 H09A 109.6 . . ?
 C087 C093 H09B 109.6 . . ?
 C088 C093 C087 110.3(4) . . ?
 C088 C093 H09A 109.6 . . ?
 C088 C093 H09B 109.6 . . ?
 H09A C093 H09B 108.1 . . ?
 O033 C094 H09C 110.0 . . ?
 O033 C094 H09D 110.0 . . ?
 O033 C094 C096 108.6(4) . . ?
 H09C C094 H09D 108.4 . . ?
 C096 C094 H09C 110.0 . . ?
 C096 C094 H09D 110.0 . . ?
 H09E C095 H09F 107.2 . . ?
 C096 C095 H09E 108.0 . . ?
 C096 C095 H09F 108.0 . . ?
 C096 C095 C098 117.2(5) . . ?
 C098 C095 H09E 108.0 . . ?
 C098 C095 H09F 108.0 . . ?
 C094 C096 C095 114.8(5) . . ?
 C094 C096 H09G 108.6 . . ?
 C094 C096 H09H 108.6 . . ?
 C095 C096 H09G 108.6 . . ?
 C095 C096 H09H 108.6 . . ?
 H09G C096 H09H 107.5 . . ?
 C084 C097 H097 120.1 . . ?
 C092 C097 C084 119.8(5) . . ?
 C092 C097 H097 120.1 . . ?
 C086 C098 H09I 109.1 . . ?
 C086 C098 H09J 109.1 . . ?
 C095 C098 C086 112.6(5) . . ?
 C095 C098 H09I 109.1 . . ?
 C095 C098 H09J 109.1 . . ?
 H09I C098 H09J 107.8 . . ?
 O085 C099 C092 112.3(4) . . ?
 O085 C099 H09K 109.1 . . ?
 O085 C099 H09L 109.1 . . ?
 C092 C099 H09K 109.1 . . ?
 C092 C099 H09L 109.1 . . ?
 H09K C099 H09L 107.9 . . ?
 C103 C100 Si01 111.3(5) . . ?
 C103 C100 C104 105.9(6) . . ?
 C103 C100 C105 109.2(6) . . ?
 C104 C100 Si01 109.0(5) . . ?
 C105 C100 Si01 109.7(5) . . ?
 C105 C100 C104 111.7(7) . . ?
 Si01 C101 H10A 109.5 . . ?
 Si01 C101 H10B 109.5 . . ?
 Si01 C101 H10C 109.5 . . ?
 H10A C101 H10B 109.5 . . ?
 H10A C101 H10C 109.5 . . ?
 H10B C101 H10C 109.5 . . ?
 Si01 C102 H10D 109.5 . . ?
 Si01 C102 H10E 109.5 . . ?
 Si01 C102 H10F 109.5 . . ?
 H10D C102 H10E 109.5 . . ?
 H10D C102 H10F 109.5 . . ?
 H10E C102 H10F 109.5 . . ?
 C100 C103 H10G 109.5 . . ?
 C100 C103 H10H 109.5 . . ?
 C100 C103 H10I 109.5 . . ?
 H10G C103 H10H 109.5 . . ?
 H10G C103 H10I 109.5 . . ?
 H10H C103 H10I 109.5 . . ?
 C100 C104 H10J 109.5 . . ?
 C100 C104 H10K 109.5 . . ?
 C100 C104 H10L 109.5 . . ?
 H10J C104 H10K 109.5 . . ?
 H10J C104 H10L 109.5 . . ?
 H10K C104 H10L 109.5 . . ?
 C100 C105 H10M 109.5 . . ?
 C100 C105 H10N 109.5 . . ?
 C100 C105 H10O 109.5 . . ?
 H10M C105 H10N 109.5 . . ?
 H10M C105 H10O 109.5 . . ?
 H10N C105 H10O 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
 Si01 O085 C099 C092 -117.3(5) . . . . ?
 O002 C021 C023 C058 -71.9(4) . . . . ?
 O002 C028 C049 C039 177.6(3) . . . . ?
 N003 C022 C025 N011 -83.0(4) . . . . ?
 N003 C022 C025 C059 96.0(4) . . . . ?
 N003 C024 C029 C012 109.8(4) . . . . ?
 N003 C024 C029 C039 -76.1(5) . . . . ?
 N003 C034 C051 O005 57.9(4) . . . . ?
 N003 C034 C060 C040 -166.6(3) . . . . ?
 N004 C013 C031 N007 1.0(4) . . . . ?
 N004 C013 C031 C044 179.1(4) . . . . ?
 N004 C036 C055 C053 -179.6(3) . . . . ?
 N004 C036 C065 C076 178.4(3) . . . . ?
 O006 C027 C052 C032 -177.1(3) . . . . ?
 O006 C027 C069 C074 178.5(4) . . . . ?
 O006 C050 C077 C088 67.5(5) . . . . ?
 N007 C031 C044 C018 -45.4(5) . . . . ?
 N007 C031 C044 C038 134.5(3) . . . . ?
 N008 N009 N016 C019 0.0(4) . . . . ?
 N008 N009 N016 C032 175.6(3) . . . . ?
 N008 C038 C044 C018 -7.7(6) . . . . ?
 N008 C038 C044 C031 172.4(3) . . . . ?
 N009 N008 C038 C019 0.6(4) . . . . ?
 N009 N008 C038 C044 -177.2(3) . . . . ?
 N009 N016 C019 C038 0.3(4) . . . . ?
 N009 N016 C032 C035 -15.5(5) . . . . ?
 N009 N016 C032 C052 167.1(3) . . . . ?
 N010 N004 C013 C031 -0.7(4) . . . . ?
 N010 N004 C036 C055 -18.9(5) . . . . ?
 N010 N004 C036 C065 162.2(3) . . . . ?
 N010 N007 C031 C013 -0.9(4) . . . . ?
 N010 N007 C031 C044 -179.2(3) . . . . ?
 N011 C025 C059 C068 3.3(5) . . . . ?
 N011 C041 C073 C068 2.4(6) . . . . ?
 C012 C020 C028 O002 -178.5(3) . . . . ?
 C012 C020 C028 C049 0.3(6) . . . . ?
 C012 C029 C039 C049 1.0(6) . . . . ?
 C013 N004 N010 N007 0.2(4) . . . . ?
 C013 N004 C036 C055 159.8(4) . . . . ?
 C013 N004 C036 C065 -19.1(6) . . . . ?
 C013 C031 C044 C018 136.8(4) . . . . ?
 C013 C031 C044 C038 -43.4(5) . . . . ?
 O014 C076 C080 C053 179.8(4) . . . . ?
 O014 C086 C098 C095 -160.6(4) . . . . ?
 O015 C063 C078 C071 175.7(4) . . . . ?
 O015 C079 C090 C072 65.2(5) . . . . ?
 N016 C019 C038 N008 -0.5(4) . . . . ?
 N016 C019 C038 C044 177.0(4) . . . . ?
 N016 C032 C035 C074 -177.6(4) . . . . ?
 N016 C032 C052 C027 175.7(3) . . . . ?
 N017 C037 C041 N011 -42.6(5) . . . . ?
 N017 C037 C041 C073 138.9(4) . . . . ?
 N017 C037 C083 C089 0.4(7) . . . . ?
 N017 C056 C061 C067 -32.2(6) . . . . ?
 N017 C056 C061 C071 142.3(4) . . . . ?
 N017 C056 C082 C089 -1.8(7) . . . . ?
 C018 C026 C045 C070 179.0(4) . . . . ?
 C018 C026 C054 C047 -178.0(4) . . . . ?
 C019 N016 C032 C035 159.4(4) . . . . ?
 C019 N016 C032 C052 -18.1(6) . . . . ?
 C019 C038 C044 C018 175.0(4) . . . . ?
 C019 C038 C044 C031 -4.8(6) . . . . ?
 C020 C012 C029 C024 172.6(4) . . . . ?
 C020 C012 C029 C039 -1.7(6) . . . . ?
 C020 C028 C049 C039 -1.0(5) . . . . ?
 C021 O002 C028 C020 178.6(3) . . . . ?
 C021 O002 C028 C049 -0.1(5) . . . . ?
 C021 C023 C058 C046 -72.7(4) . . . . ?
 C022 N003 C024 C029 -62.3(4) . . . . ?
 C022 N003 C034 C051 -89.8(4) . . . . ?
 C022 N003 C034 C060 143.3(3) . . . . ?
 C022 C025 C059 C068 -175.6(3) . . . . ?
 C024 N003 C022 C025 167.2(3) . . . . ?
 C024 N003 C034 C051 37.9(4) . . . . ?
 C024 N003 C034 C060 -89.0(4) . . . . ?
 C024 C029 C039 C049 -173.2(4) . . . . ?
 C025 N011 C041 C037 -179.4(3) . . . . ?
 C025 N011 C041 C073 -1.0(5) . . . . ?
 C025 C059 C068 C073 -1.8(6) . . . . ?
 C026 C018 C044 C031 -7.8(6) . . . . ?
 C026 C018 C044 C038 172.3(4) . . . . ?
 C026 C045 C070 C064 -0.6(6) . . . . ?
 C027 O006 C050 C077 -179.2(3) . . . . ?
 C027 C069 C074 C035 -1.1(6) . . . . ?
 C028 O002 C021 C023 -179.6(3) . . . . ?
 C029 C012 C020 C028 1.1(6) . . . . ?
 C029 C039 C049 C028 0.4(6) . . . . ?
 C030 C062 C066 C043 -1.2(6) . . . . ?
 C031 N007 N010 N004 0.4(4) . . . . ?
 C032 N016 C019 C038 -175.0(3) . . . . ?
 C032 C035 C074 C069 1.5(6) . . . . ?
 O033 C075 C081 C084 -179.6(4) . . . . ?
 O033 C075 C091 C092 -177.1(5) . . . . ?
 O033 C094 C096 C095 74.9(6) . . . . ?
 C034 N003 C022 C025 -66.5(4) . . . . ?
 C034 N003 C024 C029 171.1(3) . . . . ?
 C035 C032 C052 C027 -1.7(6) . . . . ?
 C036 N004 N010 N007 179.2(3) . . . . ?
 C036 N004 C013 C031 -179.6(3) . . . . ?
 C036 C065 C076 O014 -179.3(4) . . . . ?
 C036 C065 C076 C080 1.4(6) . . . . ?
 C037 N017 C056 C061 -174.5(4) . . . . ?
 C037 N017 C056 C082 2.5(6) . . . . ?
 C037 C041 C073 C068 -179.2(4) . . . . ?
 C037 C083 C089 C082 0.3(8) . . . . ?
 C038 N008 N009 N016 -0.3(4) . . . . ?
 C040 C043 C066 C062 0.8(6) . . . . ?
 C041 N011 C025 C022 177.1(3) . . . . ?
 C041 N011 C025 C059 -1.9(5) . . . . ?
 C041 C037 C083 C089 -174.5(4) . . . . ?
 C042 C063 C078 C071 -4.4(6) . . . . ?
 C043 C040 C057 C030 -0.6(5) . . . . ?
 C043 C040 C060 C034 66.5(4) . . . . ?
 C044 C018 C026 C045 139.4(4) . . . . ?
 C044 C018 C026 C054 -42.2(6) . . . . ?
 C045 C026 C054 C047 0.4(6) . . . . ?
 C046 C072 C090 C079 65.0(5) . . . . ?
 C047 C064 C070 C045 -0.3(6) . . . . ?
 O048 C084 C097 C092 -176.6(5) . . . . ?
 O048 C087 C093 C088 -162.6(4) . . . . ?
 C050 O006 C027 C052 -180.0(3) . . . . ?
 C050 O006 C027 C069 0.7(6) . . . . ?
 C050 C077 C088 C093 79.9(5) . . . . ?
 C051 C034 C060 C040 63.1(4) . . . . ?
 C052 C027 C069 C074 -0.8(6) . . . . ?
 C052 C032 C035 C074 -0.1(6) . . . . ?
 C054 C026 C045 C070 0.5(6) . . . . ?
 C054 C047 C064 C070 1.2(6) . . . . ?
 C055 C036 C065 C076 -0.5(6) . . . . ?
 C055 C053 C080 C076 -0.2(6) . . . . ?
 C056 N017 C037 C041 173.3(3) . . . . ?
 C056 N017 C037 C083 -1.8(6) . . . . ?
 C056 C061 C067 C042 171.9(4) . . . . ?
 C056 C061 C071 C078 -171.8(4) . . . . ?
 C056 C082 C089 C083 0.3(8) . . . . ?
 C057 C030 C062 C066 0.7(6) . . . . ?
 C057 C040 C043 C066 0.1(5) . . . . ?
 C057 C040 C060 C034 -109.7(4) . . . . ?
 C058 C046 C072 C090 171.0(4) . . . . ?
 C059 C068 C073 C041 -0.9(6) . . . . ?
 C060 C034 C051 O005 -174.5(3) . . . . ?
 C060 C040 C043 C066 -176.3(3) . . . . ?
 C060 C040 C057 C030 175.7(3) . . . . ?
 C061 C056 C082 C089 175.1(5) . . . . ?
 C061 C071 C078 C063 0.6(6) . . . . ?
 C062 C030 C057 C040 0.2(5) . . . . ?
 C063 O015 C079 C090 -160.7(4) . . . . ?
 C063 C042 C067 C061 -0.8(6) . . . . ?
 C064 C047 C054 C026 -1.3(6) . . . . ?
 C065 C036 C055 C053 -0.8(6) . . . . ?
 C065 C076 C080 C053 -1.1(6) . . . . ?
 C067 C042 C063 O015 -175.6(3) . . . . ?
 C067 C042 C063 C078 4.5(6) . . . . ?
 C067 C061 C071 C078 3.0(6) . . . . ?
 C069 C027 C052 C032 2.2(6) . . . . ?
 C071 C061 C067 C042 -2.8(6) . . . . ?
 C072 C046 C058 C023 -179.5(3) . . . . ?
 C075 O033 C094 C096 -179.1(4) . . . . ?
 C075 C081 C084 O048 176.1(5) . . . . ?
 C075 C081 C084 C097 -3.8(8) . . . . ?
 C075 C091 C092 C097 -2.8(8) . . . . ?
 C075 C091 C092 C099 175.5(5) . . . . ?
 C076 O014 C086 C098 168.7(4) . . . . ?
 C077 C088 C093 C087 -175.3(4) . . . . ?
 C079 O015 C063 C042 164.2(4) . . . . ?
 C079 O015 C063 C078 -15.9(6) . . . . ?
 C080 C053 C055 C036 1.1(6) . . . . ?
 C081 C075 C091 C092 2.4(8) . . . . ?
 C081 C084 C097 C092 3.4(9) . . . . ?
 C082 C056 C061 C067 150.8(4) . . . . ?
 C082 C056 C061 C071 -34.7(6) . . . . ?
 C083 C037 C041 N011 132.6(4) . . . . ?
 C083 C037 C041 C073 -45.9(6) . . . . ?
 C084 O048 C087 C093 -174.6(5) . . . . ?
 O085 Si01 C100 C103 67.8(5) . . . . ?
 O085 Si01 C100 C104 -175.8(5) . . . . ?
 O085 Si01 C100 C105 -53.2(6) . . . . ?
 C086 O014 C076 C065 -171.6(4) . . . . ?
 C086 O014 C076 C080 7.6(6) . . . . ?
 C087 O048 C084 C081 -0.7(8) . . . . ?
 C087 O048 C084 C097 179.3(5) . . . . ?
 C091 C075 C081 C084 0.9(7) . . . . ?
 C091 C092 C097 C084 0.0(9) . . . . ?
 C091 C092 C099 O085 119.3(5) . . . . ?
 C094 O033 C075 C081 -179.3(4) . . . . ?
 C094 O033 C075 C091 0.2(7) . . . . ?
 C096 C095 C098 C086 -60.9(7) . . . . ?
 C097 C092 C099 O085 -62.4(8) . . . . ?
 C098 C095 C096 C094 -70.0(7) . . . . ?
 C099 C092 C097 C084 -178.3(5) . . . . ?
 C100 Si01 O085 C099 -175.2(4) . . . . ?
 C101 Si01 O085 C099 -55.0(5) . . . . ?
 C101 Si01 C100 C103 -51.7(6) . . . . ?
 C101 Si01 C100 C104 64.7(6) . . . . ?
 C101 Si01 C100 C105 -172.7(5) . . . . ?
 C102 Si01 O085 C099 63.2(5) . . . . ?
 C102 Si01 C100 C103 -173.9(5) . . . . ?
 C102 Si01 C100 C104 -57.5(6) . . . . ?
 C102 Si01 C100 C105 65.1(6) . . . . ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id  NP-6-40-F36
_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  2.456
_oxdiff_exptl_absorpt_empirical_full_min  0.484

# start Validation Reply Form
_vrf_THETM01_SSE_4
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Diffraction intensity fell off sharply with increasing 
resolution.  Max data resolution was cut to F^2^/\sF^2^ > 2 during
data processing.
;
_vrf_PLAT602_SSE_4
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Void investigated - no significant electron density found
;
# end Validation Reply Form

