data_SE_S36

#2022gjt8007z

_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 '3(C40 H43 N3 O3), 2(C40 H52 N6 O), C40 H50 N6, 2(C6 H14), 2[C6H14]'
_chemical_formula_sum              'C264 H339 N27 O11'
_chemical_formula_weight           4066.60
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C90 H80 N10 O10 Cl6'
_chemical_oxdiff_usercomment       NP-5-30-2
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'

_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                     23.4801(3)
_cell_length_b                     23.6834(2)
_cell_length_c                     24.6001(3)
_cell_angle_alpha                  75.3860(10)
_cell_angle_beta                   70.3060(10)
_cell_angle_gamma                  67.9000(10)
_cell_volume                       11809.2(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      88813
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        75.7580
_cell_measurement_theta_min        3.5960
_shelx_estimated_absorpt_T_max     0.923
_shelx_estimated_absorpt_T_min     0.877
_exptl_absorpt_coefficient_mu      0.541
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.86636
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (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      1.144
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4400
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0399
_diffrn_reflns_av_unetI/netI       0.0240
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.930
_diffrn_reflns_limit_h_max         29
_diffrn_reflns_limit_h_min         -29
_diffrn_reflns_limit_k_max         22
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              209037
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.930
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           77.035
_diffrn_reflns_theta_min           3.219
_diffrn_ambient_temperature        100(2)
_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  0.993
_diffrn_measured_fraction_theta_max  0.930
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -88.00 -15.00   0.50    3.50    --  -44.84 122.00   8.00  146
  2  ω      9.00  89.00   0.50    3.50    --   44.84-122.00 -73.00  160
  3  ω    -99.00 -23.00   0.50   14.00    --  -97.00 122.00   8.00  152
  4  ω   -170.00 -95.00   0.50   14.00    --  -97.00-122.00 -73.00  150
  5  ω     37.00 100.00   0.50   14.00    --  109.75-122.00 -73.00  126
  6  ω     90.00 175.00   0.50   14.00    --  109.75 122.00   8.00  170
  7  ω    -64.00  18.00   0.50    3.50    --  -44.84  77.00-150.00  164
  8  ω    -62.00 -34.00   0.50    3.50    --  -44.84 -56.00 -64.31   56
  9  ω    -30.00  15.00   0.50    3.50    --   44.84 -38.00-150.00   90
 10  ω     36.00 118.00   0.50    3.50    --   44.84  49.00  55.77  164
 11  ω    -30.00  15.00   0.50    3.50    --   44.84 -38.00  60.00   90
 12  ω    -30.00  15.00   0.50    3.50    --   44.84 -38.00-180.00   90
 13  ω     36.00 117.00   0.50    3.50    --   44.84  50.00-164.42  162
 14  ω     35.00 118.00   0.50    3.50    --   44.84  54.00 -26.19  166
 15  ω    -30.00  15.00   0.50    3.50    --   44.84 -38.00  90.00   90
 16  ω    -79.00 -23.00   0.50   14.00    --  -97.00  77.00  30.00  112
 17  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00  14.06  140
 18  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00-156.72  140
 19  ω   -140.00 -90.00   0.50   14.00    --  -97.00 -15.00-180.00  100
 20  ω   -140.00 -90.00   0.50   14.00    --  -97.00 -15.00 -60.00  100
 21  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00 102.77  140
 22  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00 171.97  140
 23  ω   -100.00 -23.00   0.50   14.00    --  -97.00 125.00  90.00  154
 24  ω    -55.00 -23.00   0.50   14.00    --  -97.00  61.00 -90.00   64
 25  ω    -93.00 -23.00   0.50   14.00    --  -97.00  97.00-125.12  140
 26  ω    -55.00 -23.00   0.50   14.00    --  -97.00  61.00  90.00   64
 27  ω    -92.00 -23.00   0.50   14.00    --  -97.00  95.00 -23.26  138
 28  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00 -85.88  140
 29  ω    -93.00 -23.00   0.50   14.00    --  -97.00  93.00 161.85  140
 30  ω    -93.00 -23.00   0.50   14.00    --  -97.00  97.00  33.19  140
 31  ω   -170.00-106.00   0.50   14.00    --  -97.00 -77.00-120.00  128
 32  ω    -93.00 -23.00   0.50   14.00    --  -97.00  97.00 -48.63  140
 33  ω   -140.00 -90.00   0.50   14.00    --  -97.00 -15.00  90.00  100
 34  ω   -140.00 -90.00   0.50   14.00    --  -97.00 -15.00 -30.00  100
 35  ω   -170.00 -86.00   0.50   14.00    --  -97.00 -61.00 -60.00  168
 36  ω    -92.00 -23.00   0.50   14.00    --  -97.00 105.00-104.99  138
 37  ω    -55.00 -23.00   0.50   14.00    --  -97.00  61.00-120.00   64
 38  ω     37.00  93.00   0.50   14.00    --  109.75 -95.00 150.00  112
 39  ω    104.00 132.00   0.50   14.00    --  109.75  15.00-180.00   56
 40  ω    104.00 162.00   0.50   14.00    --  109.75  30.00-150.00  116
 41  ω     37.00  93.00   0.50   14.00    --  109.75 -95.00 -30.00  112
 42  ω    104.00 132.00   0.50   14.00    --  109.75  15.00 -60.00   56
 43  ω    104.00 132.00   0.50   14.00    --  109.75  15.00 120.00   56
 44  ω    104.00 162.00   0.50   14.00    --  109.75  30.00-180.00  116
 45  ω     37.00  71.00   0.50   14.00    --  109.75 -77.00  90.00   68
 46  ω    104.00 162.00   0.50   14.00    --  109.75  30.00 -60.00  116
 47  ω     37.00  62.00   0.50   14.00    --  109.75 -77.00-150.00   50
 48  ω     38.00  97.00   0.50   14.00    --  109.75-125.00 120.00  118
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_details  'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type   
 'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_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        0.0549286000
_diffrn_orient_matrix_UB_12        -0.0078435000
_diffrn_orient_matrix_UB_13        -0.0565355000
_diffrn_orient_matrix_UB_21        0.0486703000
_diffrn_orient_matrix_UB_22        -0.0187121000
_diffrn_orient_matrix_UB_23        0.0357134000
_diffrn_orient_matrix_UB_31        0.0047981000
_diffrn_orient_matrix_UB_32        -0.0679815000
_diffrn_orient_matrix_UB_33        0.0067860000
_diffrn_radiation_collimation      'HF 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            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  38127
_reflns_number_total               46453
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.51a (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      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.874
_refine_diff_density_min           -0.638
_refine_diff_density_rms           0.044
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2727
_refine_ls_number_reflns           46453
_refine_ls_number_restraints       49
_refine_ls_R_factor_all            0.0726
_refine_ls_R_factor_gt             0.0617
_refine_ls_restrained_S_all        1.015
_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)+(0.0924P)²+5.1966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1679
_refine_ls_wR_factor_ref           0.1787
_refine_special_details           
 '1,2 and 1,3 equal distance restraints applied to all equivalent atom pairs of disordered tBu groups(ca.64:36 and ca. 62:38).  Thermal restraints applied to disorder components.  Solvent masking applied to eliminate the electronic contribution equivalent to 2 solvent pentane per asymmetric unit.'
_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. Restrained distances
 C060-C06W \\sim C060-C3
 with sigma of 0.02
 C06W-C07S \\sim C3-C2
 with sigma of 0.02
 C06W-C07V \\sim C3-C4
 with sigma of 0.02
 C06W-C07W \\sim C3-C1
 with sigma of 0.02
 C07S-C07W \\sim C2-C1
 with sigma of 0.04
 C07S-C07V \\sim C2-C4
 with sigma of 0.04
 C07V-C07W \\sim C4-C1
 with sigma of 0.04
 C060-C07S \\sim C060-C2
 with sigma of 0.04
 C060-C07V \\sim C060-C4
 with sigma of 0.04
 C060-C07W \\sim C060-C1
 with sigma of 0.04
 C045-C07U \\sim C045-C7
 with sigma of 0.02
 C045-C07Q \\sim C045-C5
 with sigma of 0.02
 C045-C07T \\sim C045-C6
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C045, C07Q, C07T, C07U, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(1)
 Sof(C06W)=Sof(C07S)=Sof(H3)=Sof(H76)=Sof(H77)=Sof(C07V)=Sof(H4)=Sof(H78)=
 Sof(H79)=Sof(C07W)=Sof(H5)=Sof(H80)=Sof(H81)=FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(2)
 Sof(C07Q)=Sof(H07C)=Sof(H07D)=Sof(H07E)=Sof(C07T)=Sof(H07F)=Sof(H07G)=
 Sof(H07H)=Sof(C07U)=Sof(H07I)=Sof(H07J)=Sof(H07K)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C024(H024), C02H(H02H), C03L(H03L)
5.b Secondary CH2 refined with riding coordinates:
 C02F(H02A,H02B), C02N(H02C,H02D), C02X(H02E,H02F), C030(H03T,H03U), C036(H03V,
 H03Z), C037(H03B,H03C), C038(H03D,H03E), C03Q(H34,H), C03R(H03P,H03Q),
 C03U(H35,HA), C03Z(H03R,H03S), C041(H04O,H04P), C046(H04X,H04Y), C04P(H04U,
 H04V), C04U(H22,HB), C04Z(H23,HC), C050(H24,HD), C054(H05Q,H05S), C056(H25,HE),
  C058(H26,HF), C05A(H27,HG), C05L(H37,HH), C05Q(H29,HI), C05S(H38,HJ),
 C05V(H12,HK), C05X(H13,HL), C064(H15,HM), C06L(H18,HP), C06Q(H19,HU), C06Y(H40,
 HV), C071(H07A,H07B), C079(H41,H54), C07F(H45,H59), C07G(H46,H60), C07I(H42,
 H63), C07J(H47,H64), C07M(H43,H69), C07O(H50,H72), C07R(H44,H75), C07X(H51,
 H82), C07Y(H52,H83), C07Z(H53,H84), C081(H08D,H08E)
5.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C015(H015), C01E(H01E), C01G(H01G), C01I(H01I), C01M(H01M),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01Y(H01Y),
 C021(H021), C022(H022), C026(H026), C027(H027), C028(H028), C02B(H02G),
 C02I(H02I), C02L(H02L), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02Y(H02Y), C032(H032), C033(H033), C034(H034), C035(H035),
 C039(H039), C03A(H03A), C03C(H03F), C03E(H03G), C03G(H03H), C03I(H03I),
 C03J(H03J), C03K(H03K), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03),
 C03W(H03W), C03X(H03X), C03Y(H03Y), C040(H040), C042(H042), C047(H047),
 C049(H049), C04A(H04Z), C04B(H36), C04C(H04), C04D(H04Q), C04F(H21),
 C04H(H04M), C04L(H04R), C04N(H04N), C04O(H04T), C04S(H04S), C04W(H04W),
 C051(H051), C052(H052), C053(H053), C057(H057), C059(H059), C05B(H05T),
 C05D(H28), C05F(H05Z), C05H(H05), C05I(H05P), C05M(H11), C05R(H05R), C05U(H30),
  C05W(H05X), C05Y(H05Y), C05Z(H14), C061(H061), C062(H062), C067(H067),
 C06A(H06Q), C06B(H31), C06G(H16), C06I(H39), C06J(H32), C06K(H17), C06M(H06M),
 C06O(H33), C06R(H06R), C06S(H06S), C06U(H06U), C06V(H20), C06X(H06X),
 C06Z(H06Z), C070(H070), C07A(H07X), C07C(H07Y), C07D(H07Z)
5.d Idealised Me refined as rotating group:
 C04E(H04A,H04B,H04C), C04T(H04D,H04E,H04F), C04V(H04G,H04H,H04I), C04X(H04J,
 H04K,H04L), C055(H05A,H05B,H05C), C05C(H05D,H05E,H05F), C05K(H05G,H05H,H05I),
 C05N(H05U,H05V,H05W), C05O(H05J,H05K,H05L), C05P(H05M,H05N,H05O), C063(H06G,
 H06H,H06I), C065(H06J,H06K,H06L), C069(H06N,H06O,H06P), C06C(H06T,H06V,H06W),
 C06D(H06Y,HN,HO), C06E(H06A,H06B,H06C), C06N(H06,HQ,HR), C06P(H6,HS,HT),
 C06T(H06D,H06E,H06F), C073(H07L,H07M,H07N), C074(H7,HW,HX), C075(H07O,H07P,
 H07Q), C076(H07R,H07S,H07T), C077(H07U,H07V,H07W), C078(H8,HY,HZ), C07B(H9,H55,
 H56), C07E(H07,H57,H58), C07H(H10,H61,H62), C07K(H48,H65,H66), C07L(H1,H67,
 H68), C07N(H49,H70,H71), C07P(H2,H73,H74), C07Q(H07C,H07D,H07E), C07S(H3,H76,
 H77), C07T(H07F,H07G,H07H), C07U(H07I,H07J,H07K), C07V(H4,H78,H79), C07W(H5,
 H80,H81), C080(H08A,H08B,H08C), C082(H08F,H08G,H08H), C1(H1A,H1B,H1C), C2(H2A,
 H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
5.e Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004), O00N(H00N), O00S(H00S), O013(H013)
;
_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
 O001 O 0.25912(6) 0.38840(6) 0.51151(6) 0.0455(3) Uani 1 1 d . . . . .
 O002 O 1.07054(7) 0.09486(6) 0.14707(6) 0.0491(3) Uani 1 1 d . . . . .
 O003 O 0.02648(7) 0.56201(6) 0.32174(6) 0.0497(3) Uani 1 1 d . . . . .
 H003 H 0.059152 0.557554 0.331409 0.075 Uiso 1 1 calc R U . . .
 O004 O 0.87214(7) 0.24257(7) 0.21180(6) 0.0509(3) Uani 1 1 d . . . . .
 H004 H 0.891444 0.260512 0.181226 0.076 Uiso 1 1 calc R U . . .
 O005 O 1.07869(7) 0.39138(7) 0.09896(7) 0.0547(3) Uani 1 1 d . . . . .
 O006 O 0.86543(8) 0.01738(7) 0.55116(7) 0.0574(4) Uani 1 1 d . . . . .
 N007 N 0.63961(7) 0.04783(7) 0.39893(7) 0.0381(3) Uani 1 1 d . . . . .
 N008 N 0.27817(7) 0.49639(7) 0.36297(7) 0.0392(3) Uani 1 1 d . . . . .
 N009 N 1.04032(7) 0.23305(7) 0.02626(6) 0.0389(3) Uani 1 1 d . . . . .
 O00A O 0.70487(8) -0.18358(7) 0.59582(7) 0.0609(4) Uani 1 1 d . . . . .
 N00B N 0.13744(7) 0.65131(7) 0.30239(7) 0.0403(3) Uani 1 1 d . . . . .
 N00C N 0.71052(7) 0.12390(7) 0.32391(7) 0.0387(3) Uani 1 1 d . . . . .
 N00D N 0.07786(7) 0.40852(7) 0.32112(7) 0.0411(3) Uani 1 1 d . . . . .
 N00E N 0.04266(7) 0.60128(7) 0.40870(7) 0.0403(3) Uani 1 1 d . . . . .
 N00F N 0.75941(8) 0.00841(7) 0.47955(7) 0.0445(4) Uani 1 1 d . . . . .
 N00G N 0.79496(7) 0.19968(7) 0.32329(7) 0.0418(3) Uani 1 1 d . . . . .
 N00H N 0.77913(7) -0.00885(7) 0.24883(7) 0.0435(3) Uani 1 1 d . . . . .
 N00I N 0.98847(8) 0.35765(7) -0.10245(7) 0.0420(3) Uani 1 1 d . . . . .
 N00J N 0.31603(7) 0.43679(7) 0.36531(7) 0.0428(3) Uani 1 1 d . . . . .
 N00K N 0.30066(8) 0.41085(7) 0.33340(7) 0.0442(3) Uani 1 1 d . . . . .
 N00L N 1.02086(8) 0.23795(7) 0.08379(7) 0.0435(3) Uani 1 1 d . . . . .
 N00M N 1.00258(8) 0.24514(7) -0.13698(7) 0.0419(3) Uani 1 1 d . . . . .
 O00N O 0.86275(8) 0.30900(7) -0.00944(7) 0.0576(4) Uani 1 1 d . . . . .
 H00N H 0.864180 0.276642 -0.018774 0.086 Uiso 1 1 calc R U . . .
 N00O N 0.98072(8) 0.12350(7) -0.08220(7) 0.0440(3) Uani 1 1 d . . . . .
 N00P N 0.95854(8) 0.25996(7) 0.09786(7) 0.0452(4) Uani 1 1 d . . . . .
 N00Q N 0.25096(8) 0.61200(8) 0.20894(7) 0.0453(4) Uani 1 1 d . . . . .
 N00R N 0.77447(8) 0.44964(7) 0.08494(7) 0.0462(4) Uani 1 1 d . . . . .
 O00S O 0.87452(9) 0.20517(8) -0.04648(9) 0.0706(5) Uani 1 1 d . . . . .
 H00S H 0.913427 0.199668 -0.052044 0.106 Uiso 1 1 calc R U . . .
 N00T N 0.79370(9) -0.04822(8) 0.50049(8) 0.0533(4) Uani 1 1 d . . . . .
 N00U N 0.84300(8) 0.37176(8) 0.11876(8) 0.0500(4) Uani 1 1 d . . . . .
 N00V N 0.83831(8) -0.01728(9) 0.21162(8) 0.0539(4) Uani 1 1 d . . . . .
 N00W N 0.83718(9) -0.07250(8) 0.45578(9) 0.0546(4) Uani 1 1 d . . . . .
 N00X N 0.87762(8) -0.02801(9) 0.24270(8) 0.0541(4) Uani 1 1 d . . . . .
 N00Y N 0.16835(9) 0.37217(8) 0.34128(9) 0.0566(5) Uani 1 1 d . . . . .
 O00Z O 0.50361(8) 0.38361(9) 0.20764(9) 0.0792(5) Uani 1 1 d . . . . .
 N010 N 0.80471(9) 0.42737(8) 0.12786(8) 0.0518(4) Uani 1 1 d . . . . .
 N011 N 0.11168(9) 0.36540(8) 0.35634(9) 0.0585(5) Uani 1 1 d . . . . .
 C012 C 0.61358(8) 0.09789(8) 0.36403(8) 0.0392(4) Uani 1 1 d . . . . .
 O013 O 0.20403(9) 0.49964(8) 0.23111(8) 0.0710(4) Uani 1 1 d . . . . .
 H013 H 0.227722 0.521152 0.224488 0.107 Uiso 1 1 calc R U . . .
 C014 C 0.78129(9) 0.01990(9) 0.42099(9) 0.0424(4) Uani 1 1 d . . . . .
 H014 H 0.765093 0.055827 0.395783 0.051 Uiso 1 1 calc R U . . .
 C015 C 1.12673(9) 0.21370(8) -0.06249(8) 0.0393(4) Uani 1 1 d . . . . .
 H015 H 1.096261 0.230068 -0.084524 0.047 Uiso 1 1 calc R U . . .
 C016 C 0.28821(8) 0.53761(8) 0.39000(8) 0.0398(4) Uani 1 1 d . . . . .
 C017 C 1.10687(9) 0.21137(8) -0.00246(8) 0.0390(4) Uani 1 1 d . . . . .
 C018 C 0.65818(9) 0.12316(8) 0.31352(8) 0.0394(4) Uani 1 1 d . . . . .
 C019 C 0.60073(8) 0.02839(8) 0.44834(8) 0.0399(4) Uani 1 1 d . . . . .
 C01A C 0.01364(9) 0.41376(8) 0.32665(8) 0.0408(4) Uani 1 1 d . . . . .
 C01B C 0.25339(9) 0.45350(9) 0.31076(8) 0.0417(4) Uani 1 1 d . . . . .
 C01C C 0.17074(9) 0.41925(9) 0.29712(9) 0.0425(4) Uani 1 1 d . . . . .
 C01D C -0.07422(9) 0.37373(9) 0.36882(8) 0.0411(4) Uani 1 1 d . . . . .
 C01E C -0.02236(9) 0.46412(8) 0.29565(8) 0.0418(4) Uani 1 1 d . . . . .
 H01E H -0.004348 0.494803 0.271585 0.050 Uiso 1 1 calc R U . . .
 C01F C 0.75250(9) 0.14612(8) 0.27952(8) 0.0404(4) Uani 1 1 d . . . . .
 C01G C 0.98954(9) 0.25228(8) 0.00390(8) 0.0409(4) Uani 1 1 d . . . . .
 H01G H 0.990015 0.253306 -0.035099 0.049 Uiso 1 1 calc R U . . .
 C01H C 0.20345(9) 0.42807(8) 0.49953(8) 0.0418(4) Uani 1 1 d . . . . .
 C01I C 0.78119(9) -0.01413(8) 0.30429(8) 0.0404(4) Uani 1 1 d . . . . .
 H01I H 0.746491 -0.010065 0.338551 0.048 Uiso 1 1 calc R U . . .
 C01J C 0.62989(8) -0.02764(9) 0.48574(8) 0.0411(4) Uani 1 1 d . . . . .
 C01K C 0.96364(9) 0.35705(8) -0.14401(8) 0.0424(4) Uani 1 1 d . . . . .
 C01L C 0.83211(9) -0.03172(9) 0.40575(9) 0.0450(4) Uani 1 1 d . . . . .
 C01M C -0.10975(9) 0.42396(9) 0.33735(8) 0.0422(4) Uani 1 1 d . . . . .
 H01M H -0.152610 0.427636 0.341292 0.051 Uiso 1 1 calc R U . . .
 C01N C -0.12675(9) 0.71464(9) 0.41037(8) 0.0427(4) Uani 1 1 d . . . . .
 C01O C 0.93766(9) 0.26982(8) 0.04972(8) 0.0412(4) Uani 1 1 d . . . . .
 C01P C -0.01128(9) 0.36858(8) 0.36251(8) 0.0414(4) Uani 1 1 d . . . . .
 H01P H 0.014383 0.334186 0.382736 0.050 Uiso 1 1 calc R U . . .
 C01Q C 1.23480(9) 0.16775(9) -0.05639(9) 0.0441(4) Uani 1 1 d . . . . .
 H01Q H 1.279038 0.151844 -0.074991 0.053 Uiso 1 1 calc R U . . .
 C01R C 0.67858(9) -0.07757(9) 0.46182(9) 0.0424(4) Uani 1 1 d . . . . .
 H01R H 0.694029 -0.075314 0.420585 0.051 Uiso 1 1 calc R U . . .
 C01S C 0.96427(9) 0.40814(9) -0.07593(8) 0.0440(4) Uani 1 1 d . . . . .
 C01T C 0.54796(9) 0.12765(9) 0.37496(10) 0.0457(4) Uani 1 1 d . . . . .
 H01T H 0.530774 0.160981 0.347991 0.055 Uiso 1 1 calc R U . . .
 C01U C 1.19168(9) 0.19191(8) -0.09049(8) 0.0412(4) Uani 1 1 d . . . . .
 C01V C 0.27373(9) 0.59964(9) 0.36735(9) 0.0423(4) Uani 1 1 d . . . . .
 H01V H 0.254964 0.615122 0.335650 0.051 Uiso 1 1 calc R U . . .
 C01W C 0.09482(9) 0.67948(9) 0.34775(9) 0.0421(4) Uani 1 1 d . . . . .
 C01X C 0.99168(9) 0.29958(8) -0.17189(8) 0.0418(4) Uani 1 1 d . . . . .
 C01Y C 0.23829(9) 0.50825(9) 0.32940(8) 0.0412(4) Uani 1 1 d . . . . .
 H01Y H 0.206956 0.546104 0.320825 0.049 Uiso 1 1 calc R U . . .
 C01Z C 0.85327(9) 0.14374(9) 0.39928(9) 0.0431(4) Uani 1 1 d . . . . .
 C020 C -0.08443(9) 0.46950(9) 0.29989(8) 0.0412(4) Uani 1 1 d . . . . .
 C021 C 0.17136(9) 0.47672(9) 0.53180(9) 0.0446(4) Uani 1 1 d . . . . .
 H021 H 0.187746 0.480188 0.560812 0.053 Uiso 1 1 calc R U . . .
 C022 C 0.31497(9) 0.51339(9) 0.43641(8) 0.0419(4) Uani 1 1 d . . . . .
 H022 H 0.323619 0.470844 0.451489 0.050 Uiso 1 1 calc R U . . .
 C023 C 0.09088(9) 0.51665(9) 0.47880(8) 0.0433(4) Uani 1 1 d . . . . .
 C024 C -0.01655(9) 0.63462(8) 0.39035(8) 0.0397(4) Uani 1 1 d . . . . .
 H024 H -0.007026 0.667461 0.357499 0.048 Uiso 1 1 calc R U . . .
 C025 C 1.04890(10) 0.09104(8) 0.10342(9) 0.0443(4) Uani 1 1 d . . . . .
 C026 C 0.11365(9) 0.44249(9) 0.28379(8) 0.0418(4) Uani 1 1 d . . . . .
 H026 H 0.101653 0.475621 0.254400 0.050 Uiso 1 1 calc R U . . .
 C027 C 0.11552(9) 0.52013(9) 0.52165(9) 0.0449(4) Uani 1 1 d . . . . .
 H027 H 0.093567 0.552905 0.544304 0.054 Uiso 1 1 calc R U . . .
 C028 C 1.15030(9) 0.18825(8) 0.03078(8) 0.0418(4) Uani 1 1 d . . . . .
 H028 H 1.135630 0.187551 0.071881 0.050 Uiso 1 1 calc R U . . .
 C029 C 0.83752(9) 0.35847(9) 0.07045(9) 0.0445(4) Uani 1 1 d . . . . .
 C02A C 1.01480(10) 0.07815(8) 0.00942(9) 0.0449(4) Uani 1 1 d . . . . .
 C02B C 0.53491(9) 0.05879(9) 0.46383(9) 0.0455(4) Uani 1 1 d . . . . .
 H02G H 0.508736 0.045885 0.500144 0.055 Uiso 1 1 calc R U . . .
 C02C C 1.02807(9) 0.19370(8) -0.16243(8) 0.0430(4) Uani 1 1 d . . . . .
 C02D C 0.72605(9) -0.00019(9) 0.22822(9) 0.0446(4) Uani 1 1 d . . . . .
 C02E C 0.15140(9) 0.68731(9) 0.25111(9) 0.0455(4) Uani 1 1 d . . . . .
 C02F C 0.03081(9) 0.56450(9) 0.46697(8) 0.0466(4) Uani 1 1 d . . . . .
 H02A H -0.000056 0.543836 0.470164 0.056 Uiso 1 1 calc R U . . .
 H02B H 0.011387 0.592342 0.496974 0.056 Uiso 1 1 calc R U . . .
 C02G C 0.84424(9) -0.02660(9) 0.30018(9) 0.0448(4) Uani 1 1 d . . . . .
 C02H C 0.77455(9) 0.26098(9) 0.28860(8) 0.0425(4) Uani 1 1 d . . . . .
 H02H H 0.751474 0.257027 0.262927 0.051 Uiso 1 1 calc R U . . .
 C02I C 0.12269(9) 0.46724(9) 0.44765(8) 0.0439(4) Uani 1 1 d . . . . .
 H02I H 0.106184 0.463924 0.418656 0.053 Uiso 1 1 calc R U . . .
 C02J C 0.86435(10) 0.05715(9) 0.49984(9) 0.0470(4) Uani 1 1 d . . . . .
 C02K C 0.99302(9) 0.40654(9) -0.02994(8) 0.0437(4) Uani 1 1 d . . . . .
 C02L C 0.90372(9) 0.08930(9) 0.39774(9) 0.0460(4) Uani 1 1 d . . . . .
 H02L H 0.935218 0.081391 0.361801 0.055 Uiso 1 1 calc R U . . .
 C02M C 0.80834(9) 0.15409(9) 0.45295(9) 0.0437(4) Uani 1 1 d . . . . .
 H02M H 0.773264 0.191178 0.455345 0.052 Uiso 1 1 calc R U . . .
 C02N C 0.07967(9) 0.64034(9) 0.40595(8) 0.0432(4) Uani 1 1 d . . . . .
 H02C H 0.120244 0.613719 0.415279 0.052 Uiso 1 1 calc R U . . .
 H02D H 0.055514 0.667685 0.436279 0.052 Uiso 1 1 calc R U . . .
 C02O C 0.50845(9) 0.10742(9) 0.42613(10) 0.0487(5) Uani 1 1 d . . . . .
 H02O H 0.463536 0.126983 0.435035 0.058 Uiso 1 1 calc R U . . .
 C02P C 0.64519(10) 0.14525(9) 0.25949(9) 0.0458(4) Uani 1 1 d . . . . .
 H02P H 0.607166 0.144985 0.253957 0.055 Uiso 1 1 calc R U . . .
 C02Q C 0.17818(9) 0.42246(9) 0.45789(8) 0.0427(4) Uani 1 1 d . . . . .
 H02Q H 0.198742 0.388380 0.436816 0.051 Uiso 1 1 calc R U . . .
 C02R C 0.90982(10) 0.04572(9) 0.44718(9) 0.0479(4) Uani 1 1 d . . . . .
 H02R H 0.944794 0.008543 0.444824 0.057 Uiso 1 1 calc R U . . .
 C02S C 0.69625(9) 0.37017(9) 0.29942(9) 0.0454(4) Uani 1 1 d . . . . .
 C02T C 1.21517(9) 0.16614(9) 0.00403(9) 0.0434(4) Uani 1 1 d . . . . .
 C02U C 0.68359(10) -0.13390(10) 0.55693(9) 0.0486(4) Uani 1 1 d . . . . .
 C02V C -0.10051(9) 0.32251(9) 0.40872(8) 0.0442(4) Uani 1 1 d . . . . .
 C02W C -0.12500(9) 0.52244(9) 0.26418(9) 0.0461(4) Uani 1 1 d . . . . .
 C02X C 1.03956(10) 0.13280(9) -0.12277(9) 0.0461(4) Uani 1 1 d . . . . .
 H02E H 1.061379 0.099060 -0.146918 0.055 Uiso 1 1 calc R U . . .
 H02F H 1.068328 0.130582 -0.100160 0.055 Uiso 1 1 calc R U . . .
 C02Y C 1.07875(10) 0.06632(8) 0.00636(9) 0.0455(4) Uani 1 1 d . . . . .
 H02Y H 1.111096 0.053500 -0.027867 0.055 Uiso 1 1 calc R U . . .
 C02Z C 0.32927(9) 0.55194(9) 0.46112(9) 0.0440(4) Uani 1 1 d . . . . .
 C030 C 0.81024(9) 0.14770(9) 0.29248(9) 0.0431(4) Uani 1 1 d . . . . .
 H03T H 0.827659 0.108623 0.316707 0.052 Uiso 1 1 calc R U . . .
 H03U H 0.843586 0.151077 0.255411 0.052 Uiso 1 1 calc R U . . .
 C031 C 0.76206(10) 0.27412(9) 0.08968(9) 0.0465(4) Uani 1 1 d . . . . .
 C032 C 0.81360(10) 0.11180(9) 0.50260(9) 0.0459(4) Uani 1 1 d . . . . .
 H032 H 0.782512 0.120050 0.538692 0.055 Uiso 1 1 calc R U . . .
 C033 C 0.60863(9) -0.03229(10) 0.54668(9) 0.0473(4) Uani 1 1 d . . . . .
 H033 H 0.575173 0.000993 0.564245 0.057 Uiso 1 1 calc R U . . .
 C034 C 0.31473(9) 0.61387(9) 0.43806(9) 0.0452(4) Uani 1 1 d . . . . .
 H034 H 0.324098 0.640368 0.454657 0.054 Uiso 1 1 calc R U . . .
 C035 C 0.70522(10) -0.13054(9) 0.49643(9) 0.0472(4) Uani 1 1 d . . . . .
 H035 H 0.737991 -0.164306 0.479042 0.057 Uiso 1 1 calc R U . . .
 C036 C 0.72576(10) 0.30713(9) 0.33002(9) 0.0462(4) Uani 1 1 d . . . . .
 H03V H 0.691251 0.289938 0.354459 0.055 Uiso 1 1 calc R U . . .
 H03Z H 0.747222 0.311588 0.356371 0.055 Uiso 1 1 calc R U . . .
 C037 C -0.07518(9) 0.66718(9) 0.43685(8) 0.0447(4) Uani 1 1 d . . . . .
 H03B H -0.092959 0.636016 0.465132 0.054 Uiso 1 1 calc R U . . .
 H03C H -0.061503 0.687620 0.458413 0.054 Uiso 1 1 calc R U . . .
 C038 C 0.29054(9) 0.33548(9) 0.48185(9) 0.0464(4) Uani 1 1 d . . . . .
 H03D H 0.292585 0.347995 0.439852 0.056 Uiso 1 1 calc R U . . .
 H03E H 0.266247 0.305936 0.498115 0.056 Uiso 1 1 calc R U . . .
 C039 C 0.98512(10) 0.10296(9) 0.10726(9) 0.0475(4) Uani 1 1 d . . . . .
 H039 H 0.952738 0.115529 0.141554 0.057 Uiso 1 1 calc R U . . .
 C03A C 0.67518(9) -0.01850(9) 0.26614(9) 0.0471(4) Uani 1 1 d . . . . .
 H03A H 0.675803 -0.036352 0.305204 0.056 Uiso 1 1 calc R U . . .
 C03B C 0.19817(10) 0.65795(10) 0.19992(9) 0.0482(4) Uani 1 1 d . . . . .
 C03C C 1.09548(10) 0.07312(8) 0.05283(9) 0.0455(4) Uani 1 1 d . . . . .
 H03F H 1.139046 0.065456 0.049951 0.055 Uiso 1 1 calc R U . . .
 C03D C 0.71186(10) 0.04930(10) 0.51903(9) 0.0472(4) Uani 1 1 d . . . . .
 C03E C 1.08344(10) 0.36778(9) 0.01062(9) 0.0489(4) Uani 1 1 d . . . . .
 H03G H 1.126924 0.344121 0.007778 0.059 Uiso 1 1 calc R U . . .
 C03F C 0.28696(9) 0.63923(9) 0.39156(9) 0.0447(4) Uani 1 1 d . . . . .
 C03G C 1.05687(10) 0.37202(9) -0.03310(9) 0.0474(4) Uani 1 1 d . . . . .
 H03H H 1.082363 0.351176 -0.065795 0.057 Uiso 1 1 calc R U . . .
 C03H C 1.04688(10) 0.39792(9) 0.05870(9) 0.0483(4) Uani 1 1 d . . . . .
 C03I C 0.67246(9) 0.10426(10) 0.49711(9) 0.0463(4) Uani 1 1 d . . . . .
 H03I H 0.674450 0.113170 0.456761 0.056 Uiso 1 1 calc R U . . .
 C03J C 0.91504(10) 0.40637(9) -0.16173(9) 0.0476(4) Uani 1 1 d . . . . .
 H03J H 0.899181 0.404604 -0.191849 0.057 Uiso 1 1 calc R U . . .
 C03K C -0.13073(10) 0.77623(9) 0.39814(9) 0.0496(5) Uani 1 1 d . . . . .
 H03K H -0.102606 0.788892 0.408879 0.060 Uiso 1 1 calc R U . . .
 C03L C 0.93116(10) 0.12779(8) -0.10881(9) 0.0445(4) Uani 1 1 d . . . . .
 H03L H 0.935120 0.158071 -0.145362 0.053 Uiso 1 1 calc R U . . .
 C03M C 0.96941(10) 0.09617(9) 0.05985(9) 0.0467(4) Uani 1 1 d . . . . .
 H03M H 0.925798 0.104282 0.062547 0.056 Uiso 1 1 calc R U . . .
 C03N C 0.79414(10) 0.40765(9) 0.04859(9) 0.0469(4) Uani 1 1 d . . . . .
 H03N H 0.780588 0.411661 0.015122 0.056 Uiso 1 1 calc R U . . .
 C03O C -0.16968(9) 0.69796(9) 0.39528(9) 0.0474(4) Uani 1 1 d . . . . .
 H03O H -0.168534 0.656186 0.404045 0.057 Uiso 1 1 calc R U . . .
 C03P C 0.74351(10) 0.16704(9) 0.22392(9) 0.0467(4) Uani 1 1 d . . . . .
 H03 H 0.774752 0.180844 0.193006 0.056 Uiso 1 1 calc R U . . .
 C03Q C 0.82808(10) 0.28645(9) 0.24866(8) 0.0456(4) Uani 1 1 d . . . . .
 H34 H 0.810005 0.325604 0.224860 0.055 Uiso 1 1 calc R U . . .
 H H 0.849971 0.294718 0.272423 0.055 Uiso 1 1 calc R U . . .
 C03R C 0.99547(11) 0.06811(9) -0.03922(9) 0.0473(4) Uani 1 1 d . . . . .
 H03P H 1.030514 0.034875 -0.059524 0.057 Uiso 1 1 calc R U . . .
 H03Q H 0.957473 0.054181 -0.022075 0.057 Uiso 1 1 calc R U . . .
 C03S C 1.21414(9) 0.19464(9) -0.15733(9) 0.0461(4) Uani 1 1 d . . . . .
 C03T C 0.86831(9) 0.29666(9) 0.05002(9) 0.0474(4) Uani 1 1 d . . . . .
 C03U C 0.84796(9) 0.19222(9) 0.34643(9) 0.0451(4) Uani 1 1 d . . . . .
 H35 H 0.842269 0.232132 0.356792 0.054 Uiso 1 1 calc R U . . .
 HA H 0.888457 0.181319 0.315366 0.054 Uiso 1 1 calc R U . . .
 C03V C 0.36096(10) 0.52375(10) 0.51134(9) 0.0491(4) Uani 1 1 d . . . . .
 C03W C 0.91511(10) 0.45941(9) -0.09102(9) 0.0491(4) Uani 1 1 d . . . . .
 H03W H 0.898860 0.494668 -0.071868 0.059 Uiso 1 1 calc R U . . .
 C03X C 0.36725(10) 0.52616(10) 0.22641(10) 0.0525(5) Uani 1 1 d . . . . .
 H03X H 0.343160 0.554646 0.253428 0.063 Uiso 1 1 calc R U . . .
 C03Y C 1.00620(11) 0.30422(9) -0.23197(9) 0.0496(5) Uani 1 1 d . . . . .
 H03Y H 0.996926 0.343418 -0.255335 0.060 Uiso 1 1 calc R U . . .
 C03Z C 1.02483(11) 0.10989(10) 0.20117(9) 0.0524(5) Uani 1 1 d . . . . .
 H03R H 1.004947 0.077094 0.219747 0.063 Uiso 1 1 calc R U . . .
 H03S H 0.990822 0.149134 0.194640 0.063 Uiso 1 1 calc R U . . .
 C040 C 0.68862(11) 0.16759(9) 0.21402(9) 0.0501(5) Uani 1 1 d . . . . .
 H040 H 0.680975 0.183031 0.176670 0.060 Uiso 1 1 calc R U . . .
 C041 C -0.02900(10) 0.58942(9) 0.36470(9) 0.0463(4) Uani 1 1 d . . . . .
 H04O H -0.040858 0.557022 0.396118 0.056 Uiso 1 1 calc R U . . .
 H04P H -0.064997 0.611378 0.346907 0.056 Uiso 1 1 calc R U . . .
 C042 C 0.89043(10) 0.45810(9) -0.13427(9) 0.0515(5) Uani 1 1 d . . . . .
 H042 H 0.856852 0.492443 -0.145010 0.062 Uiso 1 1 calc R U . . .
 C043 C 0.87530(9) -0.04215(9) 0.34740(10) 0.0492(5) Uani 1 1 d . . . . .
 C044 C 0.29551(10) 0.58750(10) 0.16223(9) 0.0497(5) Uani 1 1 d . . . . .
 C045 C 0.27430(10) 0.70778(9) 0.36638(10) 0.0511(5) Uani 1 1 d D . . . .
 C046 C 0.93590(10) 0.06752(9) -0.12600(9) 0.0482(4) Uani 1 1 d . . . . .
 H04X H 0.976011 0.054329 -0.156967 0.058 Uiso 1 1 calc R U . . .
 H04Y H 0.937777 0.034908 -0.091734 0.058 Uiso 1 1 calc R U . . .
 C047 C 0.71777(10) 0.31330(9) 0.12907(9) 0.0491(4) Uani 1 1 d . . . . .
 H047 H 0.731885 0.326355 0.154282 0.059 Uiso 1 1 calc R U . . .
 C048 C 0.72353(10) 0.50630(9) 0.08628(9) 0.0471(4) Uani 1 1 d . . . . .
 C049 C 0.72744(11) 0.02527(10) 0.17094(9) 0.0531(5) Uani 1 1 d . . . . .
 H049 H 0.762957 0.037410 0.145886 0.064 Uiso 1 1 calc R U . . .
 C04A C 0.95728(10) 0.43664(10) 0.01822(9) 0.0496(4) Uani 1 1 d . . . . .
 H04Z H 0.913873 0.460574 0.021032 0.060 Uiso 1 1 calc R U . . .
 C04B C 0.63539(10) -0.08425(10) 0.58152(9) 0.0511(5) Uani 1 1 d . . . . .
 H36 H 0.620750 -0.086159 0.622753 0.061 Uiso 1 1 calc R U . . .
 C04C C 1.04527(11) 0.19478(9) -0.22204(9) 0.0507(5) Uani 1 1 d . . . . .
 H04 H 1.064260 0.157541 -0.238467 0.061 Uiso 1 1 calc R U . . .
 C04D C 0.06613(10) 0.74282(9) 0.34367(10) 0.0531(5) Uani 1 1 d . . . . .
 H04Q H 0.036128 0.760806 0.376743 0.064 Uiso 1 1 calc R U . . .
 C04E C -0.17110(10) 0.33691(10) 0.41485(10) 0.0515(5) Uani 1 1 d . . . . .
 H04A H -0.177438 0.341623 0.376355 0.077 Uiso 1 1 calc R U . . .
 H04B H -0.195642 0.375220 0.431601 0.077 Uiso 1 1 calc R U . . .
 H04C H -0.185655 0.303148 0.440532 0.077 Uiso 1 1 calc R U . . .
 C04F C 0.98360(10) 0.43254(10) 0.06246(9) 0.0521(5) Uani 1 1 d . . . . .
 H21 H 0.958270 0.453418 0.095170 0.063 Uiso 1 1 calc R U . . .
 C04G C 0.35155(10) 0.53642(10) 0.17409(9) 0.0511(5) Uani 1 1 d . . . . .
 C04H C 0.72900(10) 0.55631(9) 0.10092(10) 0.0501(5) Uani 1 1 d . . . . .
 H04M H 0.767105 0.553203 0.108737 0.060 Uiso 1 1 calc R U . . .
 C04I C 0.88025(10) 0.07428(9) -0.14758(9) 0.0481(4) Uani 1 1 d . . . . .
 C04J C 0.62992(10) 0.14636(11) 0.53461(10) 0.0556(5) Uani 1 1 d . . . . .
 C04K C 0.61796(10) 0.56349(10) 0.07605(10) 0.0511(5) Uani 1 1 d . . . . .
 C04L C 0.12440(10) 0.75149(10) 0.24498(11) 0.0570(5) Uani 1 1 d . . . . .
 H04R H 0.135931 0.775745 0.208476 0.068 Uiso 1 1 calc R U . . .
 C04M C 0.62322(10) -0.01055(10) 0.24659(10) 0.0538(5) Uani 1 1 d . . . . .
 C04N C 0.66863(10) 0.50910(9) 0.07437(9) 0.0494(5) Uani 1 1 d . . . . .
 H04N H 0.665886 0.473781 0.065106 0.059 Uiso 1 1 calc R U . . .
 C04O C -0.21398(10) 0.74115(11) 0.36776(10) 0.0546(5) Uani 1 1 d . . . . .
 H04T H -0.242837 0.728848 0.357713 0.065 Uiso 1 1 calc R U . . .
 C04P C 0.40440(10) 0.26525(10) 0.39000(11) 0.0559(5) Uani 1 1 d . . . . .
 H04U H 0.362989 0.288796 0.381009 0.067 Uiso 1 1 calc R U . . .
 H04V H 0.421497 0.226178 0.373602 0.067 Uiso 1 1 calc R U . . .
 C04Q C 0.67818(11) 0.61146(9) 0.10415(10) 0.0531(5) Uani 1 1 d . . . . .
 C04R C 0.22835(10) 0.44042(10) 0.26781(9) 0.0504(5) Uani 1 1 d . . . . .
 C04S C 0.73937(10) 0.25497(10) 0.05425(10) 0.0533(5) Uani 1 1 d . . . . .
 H04S H 0.768605 0.227402 0.027608 0.064 Uiso 1 1 calc R U . . .
 C04T C -0.06277(10) 0.26225(10) 0.38298(10) 0.0512(5) Uani 1 1 d . . . . .
 H04D H -0.078515 0.229064 0.408397 0.077 Uiso 1 1 calc R U . . .
 H04E H -0.017404 0.251989 0.379982 0.077 Uiso 1 1 calc R U . . .
 H04F H -0.068254 0.267180 0.344100 0.077 Uiso 1 1 calc R U . . .
 C04U C 0.86791(11) 0.15710(10) -0.06595(10) 0.0521(5) Uani 1 1 d . . . . .
 H22 H 0.833065 0.173745 -0.085406 0.063 Uiso 1 1 calc R U . . .
 HB H 0.857385 0.125919 -0.032393 0.063 Uiso 1 1 calc R U . . .
 C04V C -0.08848(10) 0.56618(10) 0.22477(10) 0.0520(5) Uani 1 1 d . . . . .
 H04G H -0.049787 0.543040 0.198131 0.078 Uiso 1 1 calc R U . . .
 H04H H -0.076669 0.584896 0.248862 0.078 Uiso 1 1 calc R U . . .
 H04I H -0.115619 0.598551 0.202130 0.078 Uiso 1 1 calc R U . . .
 C04W C -0.21641(11) 0.80198(11) 0.35485(10) 0.0584(6) Uani 1 1 d . . . . .
 H04W H -0.246333 0.831574 0.335320 0.070 Uiso 1 1 calc R U . . .
 C04X C 0.31807(11) 0.49319(10) 0.56229(9) 0.0533(5) Uani 1 1 d . . . . .
 H04J H 0.312619 0.459943 0.549615 0.080 Uiso 1 1 calc R U . . .
 H04K H 0.276301 0.523860 0.575158 0.080 Uiso 1 1 calc R U . . .
 H04L H 0.337870 0.476227 0.594694 0.080 Uiso 1 1 calc R U . . .
 C04Y C 1.26238(10) 0.14064(10) 0.04158(10) 0.0512(5) Uani 1 1 d . . . . .
 C04Z C 1.03642(11) 0.23262(11) 0.21905(10) 0.0551(5) Uani 1 1 d . . . . .
 H23 H 1.012934 0.237695 0.260233 0.066 Uiso 1 1 calc R U . . .
 HC H 1.005416 0.235068 0.198774 0.066 Uiso 1 1 calc R U . . .
 C050 C 1.01369(11) 0.34849(11) 0.18891(10) 0.0566(5) Uani 1 1 d . . . . .
 H24 H 0.983532 0.348747 0.168735 0.068 Uiso 1 1 calc R U . . .
 HD H 0.989211 0.356486 0.229264 0.068 Uiso 1 1 calc R U . . .
 C051 C 0.70951(11) 0.03437(12) 0.57751(10) 0.0566(5) Uani 1 1 d . . . . .
 H051 H 0.736312 -0.004107 0.591589 0.068 Uiso 1 1 calc R U . . .
 C052 C 0.71280(11) 0.42094(10) 0.29834(11) 0.0556(5) Uani 1 1 d . . . . .
 H052 H 0.742547 0.416469 0.318682 0.067 Uiso 1 1 calc R U . . .
 C053 C 1.03432(12) 0.25111(10) -0.25735(9) 0.0552(5) Uani 1 1 d . . . . .
 H053 H 1.045999 0.253235 -0.298550 0.066 Uiso 1 1 calc R U . . .
 C054 C 0.83184(10) 0.25240(9) 0.08645(10) 0.0502(5) Uani 1 1 d . . . . .
 H05Q H 0.852282 0.213039 0.070260 0.060 Uiso 1 1 calc R U . . .
 H05S H 0.836208 0.243818 0.126633 0.060 Uiso 1 1 calc R U . . .
 C055 C -0.14432(11) 0.49504(11) 0.22533(10) 0.0547(5) Uani 1 1 d . . . . .
 H05A H -0.169615 0.528449 0.201813 0.082 Uiso 1 1 calc R U . . .
 H05B H -0.169785 0.468666 0.249927 0.082 Uiso 1 1 calc R U . . .
 H05C H -0.105866 0.470565 0.199503 0.082 Uiso 1 1 calc R U . . .
 C056 C 1.06386(11) 0.28519(11) 0.19107(10) 0.0558(5) Uani 1 1 d . . . . .
 H25 H 1.092542 0.284412 0.213120 0.067 Uiso 1 1 calc R U . . .
 HE H 1.089953 0.278400 0.150792 0.067 Uiso 1 1 calc R U . . .
 C057 C 0.68709(11) 0.47783(10) 0.26841(11) 0.0591(5) Uani 1 1 d . . . . .
 H057 H 0.699531 0.511723 0.268156 0.071 Uiso 1 1 calc R U . . .
 C058 C 1.04203(11) 0.39991(11) 0.15778(10) 0.0562(5) Uani 1 1 d . . . . .
 H26 H 1.007088 0.439709 0.157503 0.067 Uiso 1 1 calc R U . . .
 HF H 1.069709 0.401781 0.179568 0.067 Uiso 1 1 calc R U . . .
 C059 C 0.64345(11) 0.48566(10) 0.23889(10) 0.0564(5) Uani 1 1 d . . . . .
 H059 H 0.625859 0.524646 0.218073 0.068 Uiso 1 1 calc R U . . .
 C05A C 1.08668(11) 0.16935(11) 0.21718(10) 0.0543(5) Uani 1 1 d . . . . .
 H27 H 1.115268 0.165702 0.240553 0.065 Uiso 1 1 calc R U . . .
 HG H 1.112854 0.165999 0.176350 0.065 Uiso 1 1 calc R U . . .
 C05B C 0.62388(11) 0.61393(10) 0.09135(10) 0.0543(5) Uani 1 1 d . . . . .
 H05T H 0.589244 0.651373 0.093025 0.065 Uiso 1 1 calc R U . . .
 C05C C -0.09256(12) 0.31402(11) 0.46991(9) 0.0541(5) Uani 1 1 d . . . . .
 H05D H -0.118157 0.351804 0.487312 0.081 Uiso 1 1 calc R U . . .
 H05E H -0.047503 0.305152 0.467207 0.081 Uiso 1 1 calc R U . . .
 H05F H -0.106955 0.279670 0.494348 0.081 Uiso 1 1 calc R U . . .
 C05D C 0.82320(11) 0.06839(10) -0.10889(10) 0.0547(5) Uani 1 1 d . . . . .
 H28 H 0.819639 0.058992 -0.068228 0.066 Uiso 1 1 calc R U . . .
 C05E C 0.66748(12) 0.07612(14) 0.61599(10) 0.0633(6) Uani 1 1 d . . . . .
 C05F C 0.08127(11) 0.77923(10) 0.29177(12) 0.0612(6) Uani 1 1 d . . . . .
 H05Z H 0.062352 0.822723 0.288229 0.073 Uiso 1 1 calc R U . . .
 C05G C 0.55629(11) 0.56942(11) 0.06311(11) 0.0596(5) Uani 1 1 d . . . . .
 C05H C -0.17497(11) 0.81958(10) 0.37054(10) 0.0587(5) Uani 1 1 d . . . . .
 H05 H -0.176848 0.861546 0.362371 0.070 Uiso 1 1 calc R U . . .
 C05I C 0.62853(11) 0.13076(14) 0.59383(11) 0.0648(6) Uani 1 1 d . . . . .
 H05P H 0.599474 0.159110 0.619804 0.078 Uiso 1 1 calc R U . . .
 C05J C 0.45282(10) 0.43393(11) 0.19969(12) 0.0648(6) Uani 1 1 d . . . . .
 C05K C 0.42534(11) 0.47459(11) 0.49032(11) 0.0592(5) Uani 1 1 d . . . . .
 H05G H 0.446040 0.457124 0.522107 0.089 Uiso 1 1 calc R U . . .
 H05H H 0.452782 0.493434 0.457080 0.089 Uiso 1 1 calc R U . . .
 H05I H 0.418247 0.441843 0.478382 0.089 Uiso 1 1 calc R U . . .
 C05L C 0.82161(11) -0.21261(10) 0.55960(10) 0.0561(5) Uani 1 1 d . . . . .
 H37 H 0.822403 -0.183479 0.522765 0.067 Uiso 1 1 calc R U . . .
 HH H 0.859870 -0.249364 0.552020 0.067 Uiso 1 1 calc R U . . .
 C05M C 0.41681(10) 0.47579(11) 0.24005(11) 0.0596(5) Uani 1 1 d . . . . .
 H11 H 0.426458 0.469463 0.276085 0.072 Uiso 1 1 calc R U . . .
 C05N C 1.18193(12) 0.25914(11) -0.18614(10) 0.0596(6) Uani 1 1 d . . . . .
 H05U H 1.196030 0.260575 -0.228627 0.089 Uiso 1 1 calc R U . . .
 H05V H 1.193706 0.289632 -0.175515 0.089 Uiso 1 1 calc R U . . .
 H05W H 1.135480 0.268427 -0.172689 0.089 Uiso 1 1 calc R U . . .
 C05O C 0.37300(12) 0.57212(12) 0.53387(11) 0.0607(6) Uani 1 1 d . . . . .
 H05J H 0.332260 0.603393 0.548303 0.091 Uiso 1 1 calc R U . . .
 H05K H 0.400974 0.591737 0.502018 0.091 Uiso 1 1 calc R U . . .
 H05L H 0.393429 0.552015 0.565633 0.091 Uiso 1 1 calc R U . . .
 C05P C -0.18513(11) 0.55986(11) 0.30538(10) 0.0589(5) Uani 1 1 d . . . . .
 H05M H -0.172764 0.577379 0.330033 0.088 Uiso 1 1 calc R U . . .
 H05N H -0.209926 0.532919 0.330046 0.088 Uiso 1 1 calc R U . . .
 H05O H -0.211118 0.593202 0.282387 0.088 Uiso 1 1 calc R U . . .
 C05Q C 1.06003(12) 0.11581(11) 0.23984(10) 0.0571(5) Uani 1 1 d . . . . .
 H29 H 1.095632 0.077105 0.243533 0.068 Uiso 1 1 calc R U . . .
 HI H 1.030524 0.121179 0.279277 0.068 Uiso 1 1 calc R U . . .
 C05R C 0.62545(11) 0.01486(12) 0.18858(11) 0.0632(6) Uani 1 1 d . . . . .
 H05R H 0.590428 0.020000 0.174641 0.076 Uiso 1 1 calc R U . . .
 C05S C 0.76295(12) -0.23186(10) 0.57653(11) 0.0604(6) Uani 1 1 d . . . . .
 H38 H 0.760958 -0.245579 0.542580 0.073 Uiso 1 1 calc R U . . .
 HJ H 0.766592 -0.267373 0.608148 0.073 Uiso 1 1 calc R U . . .
 C05T C 0.68440(12) 0.66559(10) 0.12251(11) 0.0590(5) Uani 1 1 d . . . . .
 C05U C 0.88404(12) 0.08610(10) -0.20636(10) 0.0560(5) Uani 1 1 d . . . . .
 H30 H 0.922904 0.088981 -0.233860 0.067 Uiso 1 1 calc R U . . .
 C05V C 0.39292(11) 0.25044(10) 0.45598(11) 0.0595(5) Uani 1 1 d . . . . .
 H12 H 0.434781 0.229687 0.464739 0.071 Uiso 1 1 calc R U . . .
 HK H 0.368679 0.220829 0.470838 0.071 Uiso 1 1 calc R U . . .
 C05W C 0.65364(11) 0.33353(11) 0.13214(11) 0.0588(5) Uani 1 1 d . . . . .
 H05X H 0.624042 0.360436 0.159247 0.071 Uiso 1 1 calc R U . . .
 C05X C 0.35698(11) 0.30543(10) 0.48931(11) 0.0567(5) Uani 1 1 d . . . . .
 H13 H 0.354626 0.291549 0.531260 0.068 Uiso 1 1 calc R U . . .
 HL H 0.380363 0.335760 0.474770 0.068 Uiso 1 1 calc R U . . .
 C05Y C 0.67495(11) 0.27539(12) 0.05718(11) 0.0629(6) Uani 1 1 d . . . . .
 H05Y H 0.660404 0.262136 0.032444 0.075 Uiso 1 1 calc R U . . .
 C05Z C 0.18673(11) 0.67982(12) 0.14517(10) 0.0614(6) Uani 1 1 d . . . . .
 H14 H 0.148235 0.711262 0.140731 0.074 Uiso 1 1 calc R U . . .
 C060 C 0.67620(12) 0.03297(11) 0.15028(10) 0.0632(6) Uani 1 1 d D . . . .
 C061 C 0.65185(11) 0.37927(10) 0.26992(11) 0.0595(5) Uani 1 1 d . . . . .
 H061 H 0.639051 0.345578 0.270263 0.071 Uiso 1 1 calc R U . . .
 C062 C 0.38982(11) 0.49501(12) 0.13407(11) 0.0608(6) Uani 1 1 d . . . . .
 H062 H 0.381277 0.501827 0.097437 0.073 Uiso 1 1 calc R U . . .
 C063 C 1.25333(12) 0.19063(12) 0.07627(11) 0.0611(6) Uani 1 1 d . . . . .
 H06G H 1.209620 0.202293 0.101593 0.092 Uiso 1 1 calc R U . . .
 H06H H 1.261041 0.226826 0.049106 0.092 Uiso 1 1 calc R U . . .
 H06I H 1.283584 0.174561 0.100174 0.092 Uiso 1 1 calc R U . . .
 C064 C 0.45043(11) 0.30214(11) 0.36003(12) 0.0629(6) Uani 1 1 d . . . . .
 H15 H 0.435201 0.339689 0.378493 0.075 Uiso 1 1 calc R U . . .
 HM H 0.492898 0.277218 0.366219 0.075 Uiso 1 1 calc R U . . .
 C065 C 1.24935(12) 0.08456(11) 0.08424(11) 0.0593(5) Uani 1 1 d . . . . .
 H06J H 1.255421 0.052514 0.062321 0.089 Uiso 1 1 calc R U . . .
 H06K H 1.205353 0.096659 0.108924 0.089 Uiso 1 1 calc R U . . .
 H06L H 1.278953 0.068610 0.108784 0.089 Uiso 1 1 calc R U . . .
 C066 C 0.56512(10) -0.02922(12) 0.28707(11) 0.0625(6) Uani 1 1 d . . . . .
 C067 C 0.93973(10) -0.06340(11) 0.33358(12) 0.0617(6) Uani 1 1 d . . . . .
 H067 H 0.960085 -0.065216 0.293219 0.074 Uiso 1 1 calc R U . . .
 C068 C 0.26247(11) 0.38928(13) 0.17765(11) 0.0631(6) Uani 1 1 d . . . . .
 C069 C 1.28604(11) 0.18008(11) -0.18120(10) 0.0588(5) Uani 1 1 d . . . . .
 H06N H 1.299382 0.209273 -0.170332 0.088 Uiso 1 1 calc R U . . .
 H06O H 1.297771 0.183482 -0.223802 0.088 Uiso 1 1 calc R U . . .
 H06P H 1.307331 0.138083 -0.164842 0.088 Uiso 1 1 calc R U . . .
 C06A C 0.63221(11) 0.31478(12) 0.09584(12) 0.0650(6) Uani 1 1 d . . . . .
 H06Q H 0.588070 0.329150 0.097709 0.078 Uiso 1 1 calc R U . . .
 C06B C 0.77146(12) 0.07591(11) -0.12823(11) 0.0617(6) Uani 1 1 d . . . . .
 H31 H 0.732803 0.072101 -0.100977 0.074 Uiso 1 1 calc R U . . .
 C06C C 1.33158(11) 0.12092(12) 0.00543(11) 0.0632(6) Uani 1 1 d . . . . .
 H06T H 1.340997 0.156317 -0.021988 0.095 Uiso 1 1 calc R U . . .
 H06V H 1.338598 0.088380 -0.016317 0.095 Uiso 1 1 calc R U . . .
 H06W H 1.359734 0.105350 0.031324 0.095 Uiso 1 1 calc R U . . .
 C06D C 1.19584(13) 0.14679(12) -0.17397(10) 0.0624(6) Uani 1 1 d . . . . .
 H06Y H 1.210951 0.147459 -0.216364 0.094 Uiso 1 1 calc R U . . .
 HN H 1.149313 0.156627 -0.161436 0.094 Uiso 1 1 calc R U . . .
 HO H 1.215558 0.105744 -0.154727 0.094 Uiso 1 1 calc R U . . .
 C06E C 0.59642(12) 0.21867(11) 0.44721(12) 0.0654(6) Uani 1 1 d . . . . .
 H06A H 0.587447 0.186644 0.436007 0.098 Uiso 1 1 calc R U . . .
 H06B H 0.640861 0.216928 0.427794 0.098 Uiso 1 1 calc R U . . .
 H06C H 0.567875 0.259185 0.435434 0.098 Uiso 1 1 calc R U . . .
 C06F C 0.58561(11) 0.20816(12) 0.51326(12) 0.0636(6) Uani 1 1 d . . . . .
 C06G C 0.43914(12) 0.44509(12) 0.14678(12) 0.0662(6) Uani 1 1 d . . . . .
 H16 H 0.464350 0.417687 0.118939 0.079 Uiso 1 1 calc R U . . .
 C06H C 0.98350(11) -0.08418(13) 0.37070(14) 0.0697(7) Uani 1 1 d . . . . .
 C06I C 0.62578(12) 0.43591(11) 0.24011(12) 0.0640(6) Uani 1 1 d . . . . .
 H39 H 0.595462 0.440709 0.220282 0.077 Uiso 1 1 calc R U . . .
 C06J C 0.77628(13) 0.08895(12) -0.18721(12) 0.0665(6) Uani 1 1 d . . . . .
 H32 H 0.740813 0.094502 -0.200689 0.080 Uiso 1 1 calc R U . . .
 C06K C 0.28738(12) 0.60949(13) 0.10570(10) 0.0647(6) Uani 1 1 d . . . . .
 H17 H 0.319952 0.592909 0.073077 0.078 Uiso 1 1 calc R U . . .
 C06L C 0.45734(11) 0.32076(12) 0.29532(12) 0.0671(6) Uani 1 1 d . . . . .
 H18 H 0.415171 0.346675 0.288977 0.080 Uiso 1 1 calc R U . . .
 HP H 0.471740 0.283373 0.276805 0.080 Uiso 1 1 calc R U . . .
 C06M C 0.27654(12) 0.42239(13) 0.12264(11) 0.0690(7) Uani 1 1 d . . . . .
 H06M H 0.297106 0.452085 0.116419 0.083 Uiso 1 1 calc R U . . .
 C06N C 0.69330(12) 0.64671(11) 0.18399(11) 0.0629(6) Uani 1 1 d . . . . .
 H06 H 0.696077 0.681512 0.196497 0.094 Uiso 1 1 calc R U . . .
 HQ H 0.732668 0.611920 0.184011 0.094 Uiso 1 1 calc R U . . .
 HR H 0.656855 0.634572 0.210911 0.094 Uiso 1 1 calc R U . . .
 C06O C 0.83242(14) 0.09388(12) -0.22635(11) 0.0672(6) Uani 1 1 d . . . . .
 H33 H 0.836016 0.102587 -0.267011 0.081 Uiso 1 1 calc R U . . .
 C06P C 0.55964(13) 0.50979(13) 0.04668(13) 0.0698(7) Uani 1 1 d . . . . .
 H6 H 0.565740 0.476423 0.079272 0.105 Uiso 1 1 calc R U . . .
 HS H 0.595534 0.499167 0.012168 0.105 Uiso 1 1 calc R U . . .
 HT H 0.519788 0.515639 0.038089 0.105 Uiso 1 1 calc R U . . .
 C06Q C 0.50550(11) 0.35678(14) 0.26578(14) 0.0757(7) Uani 1 1 d . . . . .
 H19 H 0.495776 0.389641 0.288806 0.091 Uiso 1 1 calc R U . . .
 HU H 0.549124 0.328495 0.265607 0.091 Uiso 1 1 calc R U . . .
 C06R C 0.23110(12) 0.37099(14) 0.08471(12) 0.0719(7) Uani 1 1 d . . . . .
 H06R H 0.220228 0.364748 0.053312 0.086 Uiso 1 1 calc R U . . .
 C06S C 0.23149(13) 0.34745(13) 0.18529(11) 0.0657(6) Uani 1 1 d . . . . .
 H06S H 0.220084 0.324880 0.222835 0.079 Uiso 1 1 calc R U . . .
 C06T C 0.57246(12) -0.05754(14) 0.34790(12) 0.0718(7) Uani 1 1 d . . . . .
 H06D H 0.533985 -0.067890 0.372042 0.108 Uiso 1 1 calc R U . . .
 H06E H 0.578550 -0.028042 0.365344 0.108 Uiso 1 1 calc R U . . .
 H06F H 0.609589 -0.095001 0.345639 0.108 Uiso 1 1 calc R U . . .
 C06U C 0.26134(13) 0.41331(14) 0.07615(12) 0.0712(7) Uani 1 1 d . . . . .
 H06U H 0.271873 0.436317 0.038663 0.085 Uiso 1 1 calc R U . . .
 C06V C 0.23240(13) 0.65489(14) 0.09774(11) 0.0716(7) Uani 1 1 d . . . . .
 H20 H 0.225956 0.668931 0.059859 0.086 Uiso 1 1 calc R U . . .
 C06W C 0.6780(6) 0.0671(4) 0.0868(3) 0.0591(19) Uani 0.638(5) 1 d D . P A 1
 C06X C 0.97815(12) -0.12787(13) 0.42045(15) 0.0754(8) Uani 1 1 d . . . . .
 H06X H 0.943667 -0.143968 0.432413 0.090 Uiso 1 1 calc R U . . .
 C06Y C 0.82563(15) -0.18252(13) 0.60507(11) 0.0694(7) Uani 1 1 d . . . . .
 H40 H 0.786372 -0.146999 0.614207 0.083 Uiso 1 1 calc R U . . .
 HV H 0.827289 -0.212400 0.641270 0.083 Uiso 1 1 calc R U . . .
 C06Z C 0.21669(13) 0.33776(14) 0.13895(13) 0.0716(7) Uani 1 1 d . . . . .
 H06Z H 0.196427 0.307884 0.144904 0.086 Uiso 1 1 calc R U . . .
 C070 C 1.03543(11) -0.06220(15) 0.35365(15) 0.0811(9) Uani 1 1 d . . . . .
 H070 H 1.040995 -0.033122 0.319386 0.097 Uiso 1 1 calc R U . . .
 C071 C 0.28056(12) 0.39759(14) 0.22854(11) 0.0688(7) Uani 1 1 d . . . . .
 H07A H 0.294368 0.356806 0.251989 0.083 Uiso 1 1 calc R U . . .
 H07B H 0.317481 0.413172 0.212673 0.083 Uiso 1 1 calc R U . . .
 C072 C 0.66953(15) 0.06104(16) 0.68006(11) 0.0798(8) Uani 1 1 d . . . . .
 C073 C 0.73543(15) 0.05873(16) 0.68167(11) 0.0796(8) Uani 1 1 d . . . . .
 H07L H 0.740629 0.099454 0.666588 0.119 Uiso 1 1 calc R U . . .
 H07M H 0.768979 0.028556 0.657480 0.119 Uiso 1 1 calc R U . . .
 H07N H 0.738577 0.046708 0.721967 0.119 Uiso 1 1 calc R U . . .
 C074 C 0.74355(16) 0.68095(13) 0.08022(12) 0.0776(8) Uani 1 1 d . . . . .
 H7 H 0.781526 0.644701 0.081130 0.116 Uiso 1 1 calc R U . . .
 HW H 0.748498 0.715057 0.091950 0.116 Uiso 1 1 calc R U . . .
 HX H 0.738356 0.692879 0.040585 0.116 Uiso 1 1 calc R U . . .
 C075 C 0.55455(13) -0.07564(15) 0.26076(14) 0.0789(8) Uani 1 1 d . . . . .
 H07O H 0.591792 -0.113003 0.257862 0.118 Uiso 1 1 calc R U . . .
 H07P H 0.548645 -0.057381 0.221788 0.118 Uiso 1 1 calc R U . . .
 H07Q H 0.516455 -0.086140 0.285839 0.118 Uiso 1 1 calc R U . . .
 C076 C 0.50580(12) 0.02877(14) 0.29214(14) 0.0774(8) Uani 1 1 d . . . . .
 H07R H 0.467769 0.017130 0.315224 0.116 Uiso 1 1 calc R U . . .
 H07S H 0.501095 0.048548 0.253076 0.116 Uiso 1 1 calc R U . . .
 H07T H 0.510787 0.057536 0.311331 0.116 Uiso 1 1 calc R U . . .
 C077 C 0.51580(12) 0.20957(17) 0.54288(14) 0.0845(9) Uani 1 1 d . . . . .
 H07U H 0.486876 0.248622 0.528817 0.127 Uiso 1 1 calc R U . . .
 H07V H 0.507301 0.205692 0.585257 0.127 Uiso 1 1 calc R U . . .
 H07W H 0.508908 0.175296 0.533351 0.127 Uiso 1 1 calc R U . . .
 C078 C 0.50041(13) 0.58498(15) 0.11699(14) 0.0788(8) Uani 1 1 d . . . . .
 H8 H 0.497913 0.622948 0.128115 0.118 Uiso 1 1 calc R U . . .
 HY H 0.506772 0.551210 0.149215 0.118 Uiso 1 1 calc R U . . .
 HZ H 0.460640 0.590790 0.108277 0.118 Uiso 1 1 calc R U . . .
 C079 C 0.91908(18) -0.03852(12) 0.54885(13) 0.0827(9) Uani 1 1 d . . . . .
 H41 H 0.959087 -0.027883 0.534561 0.099 Uiso 1 1 calc R U . . .
 H54 H 0.919483 -0.062184 0.520728 0.099 Uiso 1 1 calc R U . . .
 C07A C 1.07928(13) -0.08308(19) 0.3871(2) 0.0958(12) Uani 1 1 d . . . . .
 H07X H 1.114138 -0.067562 0.375555 0.115 Uiso 1 1 calc R U . . .
 C07B C 0.54559(14) 0.62067(15) 0.01171(15) 0.0827(8) Uani 1 1 d . . . . .
 H9 H 0.582025 0.610661 -0.022543 0.124 Uiso 1 1 calc R U . . .
 H55 H 0.541387 0.659735 0.021916 0.124 Uiso 1 1 calc R U . . .
 H56 H 0.506521 0.624419 0.002865 0.124 Uiso 1 1 calc R U . . .
 C07C C 1.07251(15) -0.12571(19) 0.4365(2) 0.0994(13) Uani 1 1 d . . . . .
 H07Y H 1.102389 -0.139321 0.458933 0.119 Uiso 1 1 calc R U . . .
 C07D C 1.02257(14) -0.14849(14) 0.45314(17) 0.0891(10) Uani 1 1 d . . . . .
 H07Z H 1.018074 -0.178338 0.486941 0.107 Uiso 1 1 calc R U . . .
 C07E C 0.59634(15) 0.26095(14) 0.52979(17) 0.0888(9) Uani 1 1 d . . . . .
 H07 H 0.640350 0.260821 0.510541 0.133 Uiso 1 1 calc R U . . .
 H57 H 0.588832 0.255449 0.572184 0.133 Uiso 1 1 calc R U . . .
 H58 H 0.566705 0.300305 0.517204 0.133 Uiso 1 1 calc R U . . .
 C07F C 0.43344(15) 0.34622(16) 0.66071(14) 0.0837(8) Uani 1 1 d . . . . .
 H45 H 0.390533 0.377362 0.669443 0.100 Uiso 1 1 calc R U . . .
 H59 H 0.449812 0.348488 0.617757 0.100 Uiso 1 1 calc R U . . .
 C07G C 0.47801(15) 0.36315(16) 0.68348(15) 0.0874(9) Uani 1 1 d . . . . .
 H46 H 0.458876 0.366049 0.725621 0.105 Uiso 1 1 calc R U . . .
 H60 H 0.519390 0.329530 0.679118 0.105 Uiso 1 1 calc R U . . .
 C07H C 0.62506(16) 0.72256(12) 0.12368(17) 0.0883(10) Uani 1 1 d . . . . .
 H10 H 0.629807 0.754731 0.138602 0.132 Uiso 1 1 calc R U . . .
 H61 H 0.587298 0.711688 0.149101 0.132 Uiso 1 1 calc R U . . .
 H62 H 0.620075 0.737741 0.084081 0.132 Uiso 1 1 calc R U . . .
 C07I C 0.88285(19) -0.16052(18) 0.58618(15) 0.0994(12) Uani 1 1 d . . . . .
 H42 H 0.890357 -0.143216 0.544284 0.119 Uiso 1 1 calc R U . . .
 H63 H 0.921086 -0.195957 0.591112 0.119 Uiso 1 1 calc R U . . .
 C07J C 0.42693(16) 0.28388(17) 0.68582(14) 0.0908(9) Uani 1 1 d . . . . .
 H47 H 0.416173 0.279068 0.728894 0.109 Uiso 1 1 calc R U . . .
 H64 H 0.468249 0.252048 0.672158 0.109 Uiso 1 1 calc R U . . .
 C07K C 0.52771(16) 0.44208(18) 0.67970(17) 0.0971(10) Uani 1 1 d . . . . .
 H48 H 0.506327 0.443481 0.721340 0.146 Uiso 1 1 calc R U . . .
 H65 H 0.530281 0.482982 0.660358 0.146 Uiso 1 1 calc R U . . .
 H66 H 0.570865 0.412382 0.674921 0.146 Uiso 1 1 calc R U . . .
 C07L C 0.61851(17) 0.1081(2) 0.71732(13) 0.1076(13) Uani 1 1 d . . . . .
 H1 H 0.621524 0.095842 0.757655 0.161 Uiso 1 1 calc R U . . .
 H67 H 0.576321 0.110563 0.716179 0.161 Uiso 1 1 calc R U . . .
 H68 H 0.624646 0.148485 0.702257 0.161 Uiso 1 1 calc R U . . .
 C07M C 0.8729(3) -0.1084(3) 0.62373(15) 0.138(2) Uani 1 1 d . . . . .
 H43 H 0.830446 -0.077326 0.624202 0.166 Uiso 1 1 calc R U . . .
 H69 H 0.871504 -0.128386 0.664477 0.166 Uiso 1 1 calc R U . . .
 C07N C 0.37457(17) 0.2740(2) 0.66791(15) 0.0998(11) Uani 1 1 d . . . . .
 H49 H 0.371416 0.232843 0.685281 0.150 Uiso 1 1 calc R U . . .
 H70 H 0.385635 0.277720 0.625316 0.150 Uiso 1 1 calc R U . . .
 H71 H 0.333509 0.305126 0.681798 0.150 Uiso 1 1 calc R U . . .
 C07O C 0.49013(18) 0.42262(19) 0.65265(15) 0.0990(10) Uani 1 1 d . . . . .
 H50 H 0.448662 0.455467 0.653155 0.119 Uiso 1 1 calc R U . . .
 H72 H 0.513792 0.418157 0.611389 0.119 Uiso 1 1 calc R U . . .
 C07P C 0.6615(2) -0.0026(2) 0.70583(13) 0.1130(15) Uani 1 1 d . . . . .
 H2 H 0.695738 -0.033715 0.683089 0.170 Uiso 1 1 calc R U . . .
 H73 H 0.620079 -0.002087 0.704414 0.170 Uiso 1 1 calc R U . . .
 H74 H 0.663568 -0.012713 0.746430 0.170 Uiso 1 1 calc R U . . .
 C07Q C 0.3391(2) 0.72022(19) 0.3419(2) 0.0621(12) Uani 0.622(7) 1 d D . P B
 1
 H07C H 0.362001 0.705292 0.372147 0.093 Uiso 0.622(7) 1 calc R U P B 1
 H07D H 0.331644 0.764573 0.330082 0.093 Uiso 0.622(7) 1 calc R U P B 1
 H07E H 0.364667 0.698689 0.308103 0.093 Uiso 0.622(7) 1 calc R U P B 1
 C07R C 0.9170(3) -0.07733(17) 0.60626(17) 0.1183(15) Uani 1 1 d . . . . .
 H44 H 0.959909 -0.107844 0.605028 0.142 Uiso 1 1 calc R U . . .
 H75 H 0.907068 -0.050992 0.635893 0.142 Uiso 1 1 calc R U . . .
 C07S C 0.7361(2) 0.0882(2) 0.05348(16) 0.0682(12) Uani 0.638(5) 1 d D . P A
 1
 H3 H 0.738805 0.116544 0.074752 0.102 Uiso 0.638(5) 1 calc R U P A 1
 H76 H 0.731806 0.109275 0.014586 0.102 Uiso 0.638(5) 1 calc R U P A 1
 H77 H 0.774873 0.052350 0.049688 0.102 Uiso 0.638(5) 1 calc R U P A 1
 C07T C 0.2359(3) 0.7474(2) 0.4157(2) 0.0828(19) Uani 0.622(7) 1 d D . P B 1
 H07F H 0.193510 0.742392 0.432370 0.124 Uiso 0.622(7) 1 calc R U P B 1
 H07G H 0.231338 0.790730 0.400092 0.124 Uiso 0.622(7) 1 calc R U P B 1
 H07H H 0.258318 0.734161 0.446188 0.124 Uiso 0.622(7) 1 calc R U P B 1
 C07U C 0.2443(3) 0.72700(18) 0.3165(3) 0.0754(18) Uani 0.622(7) 1 d D . P B
 1
 H07I H 0.271008 0.700981 0.286011 0.113 Uiso 0.622(7) 1 calc R U P B 1
 H07J H 0.240664 0.770141 0.300431 0.113 Uiso 0.622(7) 1 calc R U P B 1
 H07K H 0.201747 0.722394 0.330544 0.113 Uiso 0.622(7) 1 calc R U P B 1
 C07V C 0.6772(3) 0.0188(2) 0.05460(19) 0.0786(15) Uani 0.638(5) 1 d D . P A
 1
 H4 H 0.714709 -0.017862 0.055882 0.118 Uiso 0.638(5) 1 calc R U P A 1
 H78 H 0.678061 0.036538 0.013885 0.118 Uiso 0.638(5) 1 calc R U P A 1
 H79 H 0.638335 0.007370 0.073738 0.118 Uiso 0.638(5) 1 calc R U P A 1
 C07W C 0.6185(2) 0.1236(2) 0.08645(19) 0.0735(13) Uani 0.638(5) 1 d D . P A
 1
 H5 H 0.580283 0.110806 0.103473 0.110 Uiso 0.638(5) 1 calc R U P A 1
 H80 H 0.619782 0.143707 0.046209 0.110 Uiso 0.638(5) 1 calc R U P A 1
 H81 H 0.617308 0.152557 0.109437 0.110 Uiso 0.638(5) 1 calc R U P A 1
 C07X C 0.4082(3) 0.2058(3) 0.2330(3) 0.163(2) Uani 1 1 d . . . . .
 H51 H 0.421557 0.171867 0.263728 0.195 Uiso 1 1 calc R U . . .
 H82 H 0.384750 0.243832 0.251230 0.195 Uiso 1 1 calc R U . . .
 C07Y C 0.3636(3) 0.1917(3) 0.2105(3) 0.159(2) Uani 1 1 d . . . . .
 H52 H 0.346378 0.227343 0.182774 0.191 Uiso 1 1 calc R U . . .
 H83 H 0.387568 0.155833 0.189140 0.191 Uiso 1 1 calc R U . . .
 C07Z C 0.3116(4) 0.1784(3) 0.2570(2) 0.178(3) Uani 1 1 d . . . . .
 H53 H 0.288784 0.213503 0.279528 0.213 Uiso 1 1 calc R U . . .
 H84 H 0.328645 0.141593 0.283757 0.213 Uiso 1 1 calc R U . . .
 C080 C 0.2635(3) 0.1668(3) 0.2334(2) 0.171(3) Uani 1 1 d . . . . .
 H08A H 0.286566 0.134336 0.208494 0.256 Uiso 1 1 calc R U . . .
 H08B H 0.242718 0.204765 0.210711 0.256 Uiso 1 1 calc R U . . .
 H08C H 0.231159 0.153869 0.266304 0.256 Uiso 1 1 calc R U . . .
 C081 C 0.4686(3) 0.2145(3) 0.1859(4) 0.188(3) Uani 1 1 d . . . . .
 H08D H 0.499622 0.213143 0.205682 0.225 Uiso 1 1 calc R U . . .
 H08E H 0.488295 0.179409 0.163491 0.225 Uiso 1 1 calc R U . . .
 C082 C 0.4575(4) 0.2723(3) 0.1447(3) 0.188(3) Uani 1 1 d . . . . .
 H08F H 0.498062 0.273834 0.116330 0.282 Uiso 1 1 calc R U . . .
 H08G H 0.439499 0.307489 0.166162 0.282 Uiso 1 1 calc R U . . .
 H08H H 0.427587 0.273832 0.124134 0.282 Uiso 1 1 calc R U . . .
 C1 C 0.7336(4) 0.0059(4) 0.0499(3) 0.069(2) Uani 0.362(5) 1 d D . P A 2
 H1A H 0.771681 0.009587 0.054805 0.103 Uiso 0.362(5) 1 calc R U P A 2
 H1B H 0.733927 0.017383 0.008613 0.103 Uiso 0.362(5) 1 calc R U P A 2
 H1C H 0.733408 -0.036716 0.062870 0.103 Uiso 0.362(5) 1 calc R U P A 2
 C2 C 0.6154(4) 0.0468(4) 0.0735(3) 0.078(2) Uani 0.362(5) 1 d D . P A 2
 H2A H 0.609450 0.006563 0.089926 0.117 Uiso 0.362(5) 1 calc R U P A 2
 H2B H 0.621225 0.053850 0.031277 0.117 Uiso 0.362(5) 1 calc R U P A 2
 H2C H 0.577759 0.079141 0.091455 0.117 Uiso 0.362(5) 1 calc R U P A 2
 C3 C 0.6744(9) 0.0483(6) 0.0858(5) 0.055(3) Uani 0.362(5) 1 d D . P A 2
 C4 C 0.6760(5) 0.1147(4) 0.0726(4) 0.080(3) Uani 0.362(5) 1 d D . P A 2
 H4A H 0.639997 0.139448 0.100256 0.120 Uiso 0.362(5) 1 calc R U P A 2
 H4B H 0.672774 0.132182 0.032775 0.120 Uiso 0.362(5) 1 calc R U P A 2
 H4C H 0.716135 0.114822 0.076477 0.120 Uiso 0.362(5) 1 calc R U P A 2
 C5 C 0.2875(11) 0.7436(5) 0.3997(8) 0.164(9) Uani 0.378(7) 1 d D . P B 2
 H5A H 0.269515 0.732599 0.441537 0.246 Uiso 0.378(7) 1 calc R U P B 2
 H5B H 0.267882 0.787709 0.388151 0.246 Uiso 0.378(7) 1 calc R U P B 2
 H5C H 0.333696 0.734106 0.391340 0.246 Uiso 0.378(7) 1 calc R U P B 2
 C6 C 0.2051(4) 0.7346(3) 0.3631(6) 0.091(4) Uani 0.378(7) 1 d D . P B 2
 H6A H 0.197455 0.709781 0.341543 0.137 Uiso 0.378(7) 1 calc R U P B 2
 H6B H 0.197125 0.777074 0.343020 0.137 Uiso 0.378(7) 1 calc R U P B 2
 H6C H 0.176326 0.734191 0.402663 0.137 Uiso 0.378(7) 1 calc R U P B 2
 C7 C 0.3144(6) 0.7124(4) 0.3037(5) 0.130(6) Uani 0.378(7) 1 d D . P B 2
 H7A H 0.358025 0.684480 0.301363 0.195 Uiso 0.378(7) 1 calc R U P B 2
 H7B H 0.315105 0.754785 0.289746 0.195 Uiso 0.378(7) 1 calc R U P B 2
 H7C H 0.295973 0.700966 0.279447 0.195 Uiso 0.378(7) 1 calc R U P B 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
 O001 C01H 1.369(2) . ?
 O001 C038 1.432(2) . ?
 O002 C025 1.368(2) . ?
 O002 C03Z 1.428(3) . ?
 O003 H003 0.8400 . ?
 O003 C041 1.420(2) . ?
 O004 H004 0.8400 . ?
 O004 C03Q 1.417(2) . ?
 O005 C03H 1.377(3) . ?
 O005 C058 1.433(3) . ?
 O006 C02J 1.373(2) . ?
 O006 C079 1.441(3) . ?
 N007 C012 1.346(2) . ?
 N007 C019 1.345(2) . ?
 N008 N00J 1.355(2) . ?
 N008 C016 1.434(2) . ?
 N008 C01Y 1.358(2) . ?
 N009 N00L 1.354(2) . ?
 N009 C017 1.428(2) . ?
 N009 C01G 1.356(2) . ?
 O00A C02U 1.364(2) . ?
 O00A C05S 1.434(3) . ?
 N00B C01W 1.346(3) . ?
 N00B C02E 1.347(2) . ?
 N00C C018 1.344(2) . ?
 N00C C01F 1.347(2) . ?
 N00D N011 1.353(2) . ?
 N00D C01A 1.427(2) . ?
 N00D C026 1.346(2) . ?
 N00E C024 1.476(2) . ?
 N00E C02F 1.475(2) . ?
 N00E C02N 1.466(2) . ?
 N00F N00T 1.353(2) . ?
 N00F C014 1.350(3) . ?
 N00F C03D 1.435(3) . ?
 N00G C02H 1.481(2) . ?
 N00G C030 1.474(2) . ?
 N00G C03U 1.471(2) . ?
 N00H N00V 1.355(2) . ?
 N00H C01I 1.354(3) . ?
 N00H C02D 1.426(3) . ?
 N00I C01K 1.342(2) . ?
 N00I C01S 1.346(2) . ?
 N00J N00K 1.313(2) . ?
 N00K C01B 1.361(2) . ?
 N00L N00P 1.307(2) . ?
 N00M C01X 1.344(2) . ?
 N00M C02C 1.348(2) . ?
 O00N H00N 0.8400 . ?
 O00N C03T 1.458(3) . ?
 N00O C02X 1.464(3) . ?
 N00O C03L 1.478(2) . ?
 N00O C03R 1.471(2) . ?
 N00P C01O 1.365(3) . ?
 N00Q C03B 1.349(3) . ?
 N00Q C044 1.349(3) . ?
 N00R N010 1.356(2) . ?
 N00R C03N 1.352(3) . ?
 N00R C048 1.421(3) . ?
 O00S H00S 0.8400 . ?
 O00S C04U 1.417(3) . ?
 N00T N00W 1.305(3) . ?
 N00U N010 1.309(2) . ?
 N00U C029 1.360(3) . ?
 N00V N00X 1.305(3) . ?
 N00W C01L 1.369(3) . ?
 N00X C02G 1.368(3) . ?
 N00Y N011 1.316(2) . ?
 N00Y C01C 1.349(3) . ?
 O00Z C05J 1.360(3) . ?
 O00Z C06Q 1.419(4) . ?
 C012 C018 1.489(3) . ?
 C012 C01T 1.394(3) . ?
 O013 H013 0.8400 . ?
 O013 C04R 1.488(3) . ?
 C014 H014 0.9500 . ?
 C014 C01L 1.375(3) . ?
 C015 H015 0.9500 . ?
 C015 C017 1.384(3) . ?
 C015 C01U 1.395(3) . ?
 C016 C01V 1.387(3) . ?
 C016 C022 1.382(3) . ?
 C017 C028 1.387(3) . ?
 C018 C02P 1.391(3) . ?
 C019 C01J 1.484(3) . ?
 C019 C02B 1.399(3) . ?
 C01A C01E 1.391(3) . ?
 C01A C01P 1.383(3) . ?
 C01B C01Y 1.364(3) . ?
 C01B C04R 1.510(3) . ?
 C01C C026 1.363(3) . ?
 C01C C04R 1.507(3) . ?
 C01D C01M 1.391(3) . ?
 C01D C01P 1.394(3) . ?
 C01D C02V 1.540(3) . ?
 C01E H01E 0.9500 . ?
 C01E C020 1.384(3) . ?
 C01F C030 1.509(3) . ?
 C01F C03P 1.391(3) . ?
 C01G H01G 0.9500 . ?
 C01G C01O 1.363(3) . ?
 C01H C021 1.389(3) . ?
 C01H C02Q 1.399(3) . ?
 C01I H01I 0.9500 . ?
 C01I C02G 1.369(3) . ?
 C01J C01R 1.390(3) . ?
 C01J C033 1.401(3) . ?
 C01K C01X 1.500(3) . ?
 C01K C03J 1.390(3) . ?
 C01L C043 1.469(3) . ?
 C01M H01M 0.9500 . ?
 C01M C020 1.406(3) . ?
 C01N C037 1.514(3) . ?
 C01N C03K 1.386(3) . ?
 C01N C03O 1.391(3) . ?
 C01O C03T 1.507(3) . ?
 C01P H01P 0.9500 . ?
 C01Q H01Q 0.9500 . ?
 C01Q C01U 1.397(3) . ?
 C01Q C02T 1.395(3) . ?
 C01R H01R 0.9500 . ?
 C01R C035 1.385(3) . ?
 C01S C02K 1.487(3) . ?
 C01S C03W 1.397(3) . ?
 C01T H01T 0.9500 . ?
 C01T C02O 1.385(3) . ?
 C01U C03S 1.541(3) . ?
 C01V H01V 0.9500 . ?
 C01V C03F 1.398(3) . ?
 C01W C02N 1.507(3) . ?
 C01W C04D 1.387(3) . ?
 C01X C03Y 1.385(3) . ?
 C01Y H01Y 0.9500 . ?
 C01Z C02L 1.383(3) . ?
 C01Z C02M 1.395(3) . ?
 C01Z C03U 1.507(3) . ?
 C020 C02W 1.537(3) . ?
 C021 H021 0.9500 . ?
 C021 C027 1.384(3) . ?
 C022 H022 0.9500 . ?
 C022 C02Z 1.401(3) . ?
 C023 C027 1.394(3) . ?
 C023 C02F 1.505(3) . ?
 C023 C02I 1.387(3) . ?
 C024 H024 1.0000 . ?
 C024 C037 1.544(3) . ?
 C024 C041 1.526(3) . ?
 C025 C039 1.390(3) . ?
 C025 C03C 1.387(3) . ?
 C026 H026 0.9500 . ?
 C027 H027 0.9500 . ?
 C028 H028 0.9500 . ?
 C028 C02T 1.387(3) . ?
 C029 C03N 1.358(3) . ?
 C029 C03T 1.499(3) . ?
 C02A C02Y 1.399(3) . ?
 C02A C03M 1.375(3) . ?
 C02A C03R 1.512(3) . ?
 C02B H02G 0.9500 . ?
 C02B C02O 1.372(3) . ?
 C02C C02X 1.510(3) . ?
 C02C C04C 1.380(3) . ?
 C02D C03A 1.385(3) . ?
 C02D C049 1.380(3) . ?
 C02E C03B 1.487(3) . ?
 C02E C04L 1.399(3) . ?
 C02F H02A 0.9900 . ?
 C02F H02B 0.9900 . ?
 C02G C043 1.473(3) . ?
 C02H H02H 1.0000 . ?
 C02H C036 1.542(3) . ?
 C02H C03Q 1.532(3) . ?
 C02I H02I 0.9500 . ?
 C02I C02Q 1.390(3) . ?
 C02J C02R 1.385(3) . ?
 C02J C032 1.389(3) . ?
 C02K C03G 1.398(3) . ?
 C02K C04A 1.386(3) . ?
 C02L H02L 0.9500 . ?
 C02L C02R 1.392(3) . ?
 C02M H02M 0.9500 . ?
 C02M C032 1.379(3) . ?
 C02N H02C 0.9900 . ?
 C02N H02D 0.9900 . ?
 C02O H02O 0.9500 . ?
 C02P H02P 0.9500 . ?
 C02P C040 1.382(3) . ?
 C02Q H02Q 0.9500 . ?
 C02R H02R 0.9500 . ?
 C02S C036 1.511(3) . ?
 C02S C052 1.388(3) . ?
 C02S C061 1.386(3) . ?
 C02T C04Y 1.534(3) . ?
 C02U C035 1.393(3) . ?
 C02U C04B 1.388(3) . ?
 C02V C04E 1.523(3) . ?
 C02V C04T 1.533(3) . ?
 C02V C05C 1.533(3) . ?
 C02W C04V 1.533(3) . ?
 C02W C055 1.538(3) . ?
 C02W C05P 1.534(3) . ?
 C02X H02E 0.9900 . ?
 C02X H02F 0.9900 . ?
 C02Y H02Y 0.9500 . ?
 C02Y C03C 1.389(3) . ?
 C02Z C034 1.387(3) . ?
 C02Z C03V 1.534(3) . ?
 C030 H03T 0.9900 . ?
 C030 H03U 0.9900 . ?
 C031 C047 1.389(3) . ?
 C031 C04S 1.394(3) . ?
 C031 C054 1.501(3) . ?
 C032 H032 0.9500 . ?
 C033 H033 0.9500 . ?
 C033 C04B 1.376(3) . ?
 C034 H034 0.9500 . ?
 C034 C03F 1.399(3) . ?
 C035 H035 0.9500 . ?
 C036 H03V 0.9900 . ?
 C036 H03Z 0.9900 . ?
 C037 H03B 0.9900 . ?
 C037 H03C 0.9900 . ?
 C038 H03D 0.9900 . ?
 C038 H03E 0.9900 . ?
 C038 C05X 1.505(3) . ?
 C039 H039 0.9500 . ?
 C039 C03M 1.397(3) . ?
 C03A H03A 0.9500 . ?
 C03A C04M 1.390(3) . ?
 C03B C05Z 1.394(3) . ?
 C03C H03F 0.9500 . ?
 C03D C03I 1.385(3) . ?
 C03D C051 1.379(3) . ?
 C03E H03G 0.9500 . ?
 C03E C03G 1.381(3) . ?
 C03E C03H 1.388(3) . ?
 C03F C045 1.537(3) . ?
 C03G H03H 0.9500 . ?
 C03H C04F 1.385(3) . ?
 C03I H03I 0.9500 . ?
 C03I C04J 1.392(3) . ?
 C03J H03J 0.9500 . ?
 C03J C042 1.383(3) . ?
 C03K H03K 0.9500 . ?
 C03K C05H 1.384(3) . ?
 C03L H03L 1.0000 . ?
 C03L C046 1.543(3) . ?
 C03L C04U 1.529(3) . ?
 C03M H03M 0.9500 . ?
 C03N H03N 0.9500 . ?
 C03O H03O 0.9500 . ?
 C03O C04O 1.382(3) . ?
 C03P H03 0.9500 . ?
 C03P C040 1.385(3) . ?
 C03Q H34 0.9900 . ?
 C03Q H 0.9900 . ?
 C03R H03P 0.9900 . ?
 C03R H03Q 0.9900 . ?
 C03S C05N 1.534(3) . ?
 C03S C069 1.520(3) . ?
 C03S C06D 1.535(3) . ?
 C03T C054 1.523(3) . ?
 C03U H35 0.9900 . ?
 C03U HA 0.9900 . ?
 C03V C04X 1.533(3) . ?
 C03V C05K 1.536(3) . ?
 C03V C05O 1.539(3) . ?
 C03W H03W 0.9500 . ?
 C03W C042 1.384(3) . ?
 C03X H03X 0.9500 . ?
 C03X C04G 1.395(3) . ?
 C03X C05M 1.381(3) . ?
 C03Y H03Y 0.9500 . ?
 C03Y C053 1.379(3) . ?
 C03Z H03R 0.9900 . ?
 C03Z H03S 0.9900 . ?
 C03Z C05Q 1.514(3) . ?
 C040 H040 0.9500 . ?
 C041 H04O 0.9900 . ?
 C041 H04P 0.9900 . ?
 C042 H042 0.9500 . ?
 C043 C067 1.351(3) . ?
 C044 C04G 1.471(3) . ?
 C044 C06K 1.407(3) . ?
 C045 C07Q 1.547(4) . ?
 C045 C07T 1.538(5) . ?
 C045 C07U 1.506(5) . ?
 C045 C5 1.485(10) . ?
 C045 C6 1.528(7) . ?
 C045 C7 1.513(9) . ?
 C046 H04X 0.9900 . ?
 C046 H04Y 0.9900 . ?
 C046 C04I 1.510(3) . ?
 C047 H047 0.9500 . ?
 C047 C05W 1.379(3) . ?
 C048 C04H 1.382(3) . ?
 C048 C04N 1.390(3) . ?
 C049 H049 0.9500 . ?
 C049 C060 1.393(3) . ?
 C04A H04Z 0.9500 . ?
 C04A C04F 1.390(3) . ?
 C04B H36 0.9500 . ?
 C04C H04 0.9500 . ?
 C04C C053 1.381(3) . ?
 C04D H04Q 0.9500 . ?
 C04D C05F 1.367(3) . ?
 C04E H04A 0.9800 . ?
 C04E H04B 0.9800 . ?
 C04E H04C 0.9800 . ?
 C04F H21 0.9500 . ?
 C04G C062 1.402(3) . ?
 C04H H04M 0.9500 . ?
 C04H C04Q 1.397(3) . ?
 C04I C05D 1.391(3) . ?
 C04I C05U 1.380(3) . ?
 C04J C05I 1.402(3) . ?
 C04J C06F 1.528(4) . ?
 C04K C04N 1.385(3) . ?
 C04K C05B 1.406(3) . ?
 C04K C05G 1.534(3) . ?
 C04L H04R 0.9500 . ?
 C04L C05F 1.370(3) . ?
 C04M C05R 1.393(3) . ?
 C04M C066 1.538(3) . ?
 C04N H04N 0.9500 . ?
 C04O H04T 0.9500 . ?
 C04O C04W 1.378(3) . ?
 C04P H04U 0.9900 . ?
 C04P H04V 0.9900 . ?
 C04P C05V 1.523(3) . ?
 C04P C064 1.524(3) . ?
 C04Q C05B 1.390(3) . ?
 C04Q C05T 1.532(3) . ?
 C04R C071 1.492(3) . ?
 C04S H04S 0.9500 . ?
 C04S C05Y 1.386(3) . ?
 C04T H04D 0.9800 . ?
 C04T H04E 0.9800 . ?
 C04T H04F 0.9800 . ?
 C04U H22 0.9900 . ?
 C04U HB 0.9900 . ?
 C04V H04G 0.9800 . ?
 C04V H04H 0.9800 . ?
 C04V H04I 0.9800 . ?
 C04W H04W 0.9500 . ?
 C04W C05H 1.382(4) . ?
 C04X H04J 0.9800 . ?
 C04X H04K 0.9800 . ?
 C04X H04L 0.9800 . ?
 C04Y C063 1.541(3) . ?
 C04Y C065 1.531(3) . ?
 C04Y C06C 1.521(3) . ?
 C04Z H23 0.9900 . ?
 C04Z HC 0.9900 . ?
 C04Z C056 1.520(3) . ?
 C04Z C05A 1.519(3) . ?
 C050 H24 0.9900 . ?
 C050 HD 0.9900 . ?
 C050 C056 1.520(3) . ?
 C050 C058 1.519(3) . ?
 C051 H051 0.9500 . ?
 C051 C05E 1.399(4) . ?
 C052 H052 0.9500 . ?
 C052 C057 1.382(3) . ?
 C053 H053 0.9500 . ?
 C054 H05Q 0.9900 . ?
 C054 H05S 0.9900 . ?
 C055 H05A 0.9800 . ?
 C055 H05B 0.9800 . ?
 C055 H05C 0.9800 . ?
 C056 H25 0.9900 . ?
 C056 HE 0.9900 . ?
 C057 H057 0.9500 . ?
 C057 C059 1.379(3) . ?
 C058 H26 0.9900 . ?
 C058 HF 0.9900 . ?
 C059 H059 0.9500 . ?
 C059 C06I 1.379(3) . ?
 C05A H27 0.9900 . ?
 C05A HG 0.9900 . ?
 C05A C05Q 1.522(3) . ?
 C05B H05T 0.9500 . ?
 C05C H05D 0.9800 . ?
 C05C H05E 0.9800 . ?
 C05C H05F 0.9800 . ?
 C05D H28 0.9500 . ?
 C05D C06B 1.385(3) . ?
 C05E C05I 1.378(4) . ?
 C05E C072 1.539(3) . ?
 C05F H05Z 0.9500 . ?
 C05G C06P 1.532(3) . ?
 C05G C078 1.525(4) . ?
 C05G C07B 1.531(4) . ?
 C05H H05 0.9500 . ?
 C05I H05P 0.9500 . ?
 C05J C05M 1.408(4) . ?
 C05J C06G 1.383(4) . ?
 C05K H05G 0.9800 . ?
 C05K H05H 0.9800 . ?
 C05K H05I 0.9800 . ?
 C05L H37 0.9900 . ?
 C05L HH 0.9900 . ?
 C05L C05S 1.506(3) . ?
 C05L C06Y 1.514(3) . ?
 C05M H11 0.9500 . ?
 C05N H05U 0.9800 . ?
 C05N H05V 0.9800 . ?
 C05N H05W 0.9800 . ?
 C05O H05J 0.9800 . ?
 C05O H05K 0.9800 . ?
 C05O H05L 0.9800 . ?
 C05P H05M 0.9800 . ?
 C05P H05N 0.9800 . ?
 C05P H05O 0.9800 . ?
 C05Q H29 0.9900 . ?
 C05Q HI 0.9900 . ?
 C05R H05R 0.9500 . ?
 C05R C060 1.384(4) . ?
 C05S H38 0.9900 . ?
 C05S HJ 0.9900 . ?
 C05T C06N 1.527(4) . ?
 C05T C074 1.536(4) . ?
 C05T C07H 1.530(4) . ?
 C05U H30 0.9500 . ?
 C05U C06O 1.390(3) . ?
 C05V H12 0.9900 . ?
 C05V HK 0.9900 . ?
 C05V C05X 1.525(3) . ?
 C05W H05X 0.9500 . ?
 C05W C06A 1.385(4) . ?
 C05X H13 0.9900 . ?
 C05X HL 0.9900 . ?
 C05Y H05Y 0.9500 . ?
 C05Y C06A 1.372(4) . ?
 C05Z H14 0.9500 . ?
 C05Z C06V 1.374(4) . ?
 C060 C06W 1.561(7) . ?
 C060 C3 1.546(11) . ?
 C061 H061 0.9500 . ?
 C061 C06I 1.379(3) . ?
 C062 H062 0.9500 . ?
 C062 C06G 1.365(4) . ?
 C063 H06G 0.9800 . ?
 C063 H06H 0.9800 . ?
 C063 H06I 0.9800 . ?
 C064 H15 0.9900 . ?
 C064 HM 0.9900 . ?
 C064 C06L 1.510(4) . ?
 C065 H06J 0.9800 . ?
 C065 H06K 0.9800 . ?
 C065 H06L 0.9800 . ?
 C066 C06T 1.516(4) . ?
 C066 C075 1.537(3) . ?
 C066 C076 1.540(4) . ?
 C067 H067 0.9500 . ?
 C067 C06H 1.469(3) . ?
 C068 C06M 1.383(4) . ?
 C068 C06S 1.379(3) . ?
 C068 C071 1.527(3) . ?
 C069 H06N 0.9800 . ?
 C069 H06O 0.9800 . ?
 C069 H06P 0.9800 . ?
 C06A H06Q 0.9500 . ?
 C06B H31 0.9500 . ?
 C06B C06J 1.380(4) . ?
 C06C H06T 0.9800 . ?
 C06C H06V 0.9800 . ?
 C06C H06W 0.9800 . ?
 C06D H06Y 0.9800 . ?
 C06D HN 0.9800 . ?
 C06D HO 0.9800 . ?
 C06E H06A 0.9800 . ?
 C06E H06B 0.9800 . ?
 C06E H06C 0.9800 . ?
 C06E C06F 1.527(4) . ?
 C06F C077 1.545(4) . ?
 C06F C07E 1.534(3) . ?
 C06G H16 0.9500 . ?
 C06H C06X 1.393(4) . ?
 C06H C070 1.399(4) . ?
 C06I H39 0.9500 . ?
 C06J H32 0.9500 . ?
 C06J C06O 1.372(4) . ?
 C06K H17 0.9500 . ?
 C06K C06V 1.371(4) . ?
 C06L H18 0.9900 . ?
 C06L HP 0.9900 . ?
 C06L C06Q 1.547(4) . ?
 C06M H06M 0.9500 . ?
 C06M C06U 1.392(4) . ?
 C06N H06 0.9800 . ?
 C06N HQ 0.9800 . ?
 C06N HR 0.9800 . ?
 C06O H33 0.9500 . ?
 C06P H6 0.9800 . ?
 C06P HS 0.9800 . ?
 C06P HT 0.9800 . ?
 C06Q H19 0.9900 . ?
 C06Q HU 0.9900 . ?
 C06R H06R 0.9500 . ?
 C06R C06U 1.372(4) . ?
 C06R C06Z 1.371(4) . ?
 C06S H06S 0.9500 . ?
 C06S C06Z 1.390(4) . ?
 C06T H06D 0.9800 . ?
 C06T H06E 0.9800 . ?
 C06T H06F 0.9800 . ?
 C06U H06U 0.9500 . ?
 C06V H20 0.9500 . ?
 C06W C07S 1.527(11) . ?
 C06W C07V 1.556(7) . ?
 C06W C07W 1.529(12) . ?
 C06X H06X 0.9500 . ?
 C06X C07D 1.399(4) . ?
 C06Y H40 0.9900 . ?
 C06Y HV 0.9900 . ?
 C06Y C07I 1.509(4) . ?
 C06Z H06Z 0.9500 . ?
 C070 H070 0.9500 . ?
 C070 C07A 1.402(5) . ?
 C071 H07A 0.9900 . ?
 C071 H07B 0.9900 . ?
 C072 C073 1.541(4) . ?
 C072 C07L 1.513(5) . ?
 C072 C07P 1.537(5) . ?
 C073 H07L 0.9800 . ?
 C073 H07M 0.9800 . ?
 C073 H07N 0.9800 . ?
 C074 H7 0.9800 . ?
 C074 HW 0.9800 . ?
 C074 HX 0.9800 . ?
 C075 H07O 0.9800 . ?
 C075 H07P 0.9800 . ?
 C075 H07Q 0.9800 . ?
 C076 H07R 0.9800 . ?
 C076 H07S 0.9800 . ?
 C076 H07T 0.9800 . ?
 C077 H07U 0.9800 . ?
 C077 H07V 0.9800 . ?
 C077 H07W 0.9800 . ?
 C078 H8 0.9800 . ?
 C078 HY 0.9800 . ?
 C078 HZ 0.9800 . ?
 C079 H41 0.9900 . ?
 C079 H54 0.9900 . ?
 C079 C07R 1.475(4) . ?
 C07A H07X 0.9500 . ?
 C07A C07C 1.375(6) . ?
 C07B H9 0.9800 . ?
 C07B H55 0.9800 . ?
 C07B H56 0.9800 . ?
 C07C H07Y 0.9500 . ?
 C07C C07D 1.369(5) . ?
 C07D H07Z 0.9500 . ?
 C07E H07 0.9800 . ?
 C07E H57 0.9800 . ?
 C07E H58 0.9800 . ?
 C07F H45 0.9900 . ?
 C07F H59 0.9900 . ?
 C07F C07G 1.547(5) . ?
 C07F C07J 1.494(5) . ?
 C07G H46 0.9900 . ?
 C07G H60 0.9900 . ?
 C07G C07O 1.502(5) . ?
 C07H H10 0.9800 . ?
 C07H H61 0.9800 . ?
 C07H H62 0.9800 . ?
 C07I H42 0.9900 . ?
 C07I H63 0.9900 . ?
 C07I C07M 1.626(6) . ?
 C07J H47 0.9900 . ?
 C07J H64 0.9900 . ?
 C07J C07N 1.547(5) . ?
 C07K H48 0.9800 . ?
 C07K H65 0.9800 . ?
 C07K H66 0.9800 . ?
 C07K C07O 1.513(5) . ?
 C07L H1 0.9800 . ?
 C07L H67 0.9800 . ?
 C07L H68 0.9800 . ?
 C07M H43 0.9900 . ?
 C07M H69 0.9900 . ?
 C07M C07R 1.383(6) . ?
 C07N H49 0.9800 . ?
 C07N H70 0.9800 . ?
 C07N H71 0.9800 . ?
 C07O H50 0.9900 . ?
 C07O H72 0.9900 . ?
 C07P H2 0.9800 . ?
 C07P H73 0.9800 . ?
 C07P H74 0.9800 . ?
 C07Q H07C 0.9800 . ?
 C07Q H07D 0.9800 . ?
 C07Q H07E 0.9800 . ?
 C07R H44 0.9900 . ?
 C07R H75 0.9900 . ?
 C07S H3 0.9800 . ?
 C07S H76 0.9800 . ?
 C07S H77 0.9800 . ?
 C07T H07F 0.9800 . ?
 C07T H07G 0.9800 . ?
 C07T H07H 0.9800 . ?
 C07U H07I 0.9800 . ?
 C07U H07J 0.9800 . ?
 C07U H07K 0.9800 . ?
 C07V H4 0.9800 . ?
 C07V H78 0.9800 . ?
 C07V H79 0.9800 . ?
 C07W H5 0.9800 . ?
 C07W H80 0.9800 . ?
 C07W H81 0.9800 . ?
 C07X H51 0.9900 . ?
 C07X H82 0.9900 . ?
 C07X C07Y 1.505(8) . ?
 C07X C081 1.544(9) . ?
 C07Y H52 0.9900 . ?
 C07Y H83 0.9900 . ?
 C07Y C07Z 1.437(8) . ?
 C07Z H53 0.9900 . ?
 C07Z H84 0.9900 . ?
 C07Z C080 1.563(7) . ?
 C080 H08A 0.9800 . ?
 C080 H08B 0.9800 . ?
 C080 H08C 0.9800 . ?
 C081 H08D 0.9900 . ?
 C081 H08E 0.9900 . ?
 C081 C082 1.476(9) . ?
 C082 H08F 0.9800 . ?
 C082 H08G 0.9800 . ?
 C082 H08H 0.9800 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C1 C3 1.514(18) . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?
 C2 C3 1.529(16) . ?
 C3 C4 1.535(11) . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 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 . ?

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
 C01H O001 C038 116.71(15) . . ?
 C025 O002 C03Z 117.91(16) . . ?
 C041 O003 H003 109.5 . . ?
 C03Q O004 H004 109.5 . . ?
 C03H O005 C058 118.33(17) . . ?
 C02J O006 C079 116.3(2) . . ?
 C019 N007 C012 118.22(15) . . ?
 N00J N008 C016 119.19(14) . . ?
 N00J N008 C01Y 110.77(15) . . ?
 C01Y N008 C016 129.80(16) . . ?
 N00L N009 C017 120.00(15) . . ?
 N00L N009 C01G 110.69(15) . . ?
 C01G N009 C017 129.29(16) . . ?
 C02U O00A C05S 120.02(18) . . ?
 C01W N00B C02E 117.22(16) . . ?
 C018 N00C C01F 118.09(16) . . ?
 N011 N00D C01A 121.24(15) . . ?
 C026 N00D N011 109.90(15) . . ?
 C026 N00D C01A 128.85(16) . . ?
 C02F N00E C024 112.13(14) . . ?
 C02N N00E C024 114.36(14) . . ?
 C02N N00E C02F 110.32(15) . . ?
 N00T N00F C03D 120.11(17) . . ?
 C014 N00F N00T 110.82(17) . . ?
 C014 N00F C03D 128.74(17) . . ?
 C030 N00G C02H 113.99(15) . . ?
 C03U N00G C02H 112.41(14) . . ?
 C03U N00G C030 110.49(15) . . ?
 N00V N00H C02D 120.59(17) . . ?
 C01I N00H N00V 110.47(16) . . ?
 C01I N00H C02D 128.81(16) . . ?
 C01K N00I C01S 118.27(17) . . ?
 N00K N00J N008 106.86(14) . . ?
 N00J N00K C01B 109.08(15) . . ?
 N00P N00L N009 106.77(15) . . ?
 C01X N00M C02C 117.54(16) . . ?
 C03T O00N H00N 109.5 . . ?
 C02X N00O C03L 116.09(15) . . ?
 C02X N00O C03R 110.50(16) . . ?
 C03R N00O C03L 114.10(14) . . ?
 N00L N00P C01O 109.52(15) . . ?
 C03B N00Q C044 118.04(18) . . ?
 N010 N00R C048 120.94(16) . . ?
 C03N N00R N010 110.58(16) . . ?
 C03N N00R C048 127.93(18) . . ?
 C04U O00S H00S 109.5 . . ?
 N00W N00T N00F 106.90(16) . . ?
 N010 N00U C029 109.16(17) . . ?
 N00X N00V N00H 107.28(17) . . ?
 N00T N00W C01L 109.79(17) . . ?
 N00V N00X C02G 109.28(16) . . ?
 N011 N00Y C01C 108.90(16) . . ?
 C05J O00Z C06Q 117.8(2) . . ?
 N00U N010 N00R 106.75(16) . . ?
 N00Y N011 N00D 107.26(16) . . ?
 N007 C012 C018 117.24(15) . . ?
 N007 C012 C01T 122.78(17) . . ?
 C01T C012 C018 119.92(17) . . ?
 C04R O013 H013 109.5 . . ?
 N00F C014 H014 127.5 . . ?
 N00F C014 C01L 105.01(17) . . ?
 C01L C014 H014 127.5 . . ?
 C017 C015 H015 120.1 . . ?
 C017 C015 C01U 119.70(17) . . ?
 C01U C015 H015 120.1 . . ?
 C01V C016 N008 119.44(16) . . ?
 C022 C016 N008 118.45(16) . . ?
 C022 C016 C01V 122.05(17) . . ?
 C015 C017 N009 119.68(16) . . ?
 C015 C017 C028 121.41(17) . . ?
 C028 C017 N009 118.92(16) . . ?
 N00C C018 C012 115.83(16) . . ?
 N00C C018 C02P 122.85(17) . . ?
 C02P C018 C012 121.31(17) . . ?
 N007 C019 C01J 117.62(16) . . ?
 N007 C019 C02B 121.73(17) . . ?
 C02B C019 C01J 120.64(17) . . ?
 C01E C01A N00D 119.19(16) . . ?
 C01P C01A N00D 119.27(16) . . ?
 C01P C01A C01E 121.53(17) . . ?
 N00K C01B C01Y 108.90(16) . . ?
 N00K C01B C04R 122.84(17) . . ?
 C01Y C01B C04R 128.04(18) . . ?
 N00Y C01C C026 108.56(17) . . ?
 N00Y C01C C04R 124.33(17) . . ?
 C026 C01C C04R 127.10(18) . . ?
 C01M C01D C01P 118.42(17) . . ?
 C01M C01D C02V 123.03(17) . . ?
 C01P C01D C02V 118.51(16) . . ?
 C01A C01E H01E 120.0 . . ?
 C020 C01E C01A 119.95(17) . . ?
 C020 C01E H01E 120.0 . . ?
 N00C C01F C030 117.18(16) . . ?
 N00C C01F C03P 122.02(17) . . ?
 C03P C01F C030 120.79(17) . . ?
 N009 C01G H01G 127.6 . . ?
 N009 C01G C01O 104.78(17) . . ?
 C01O C01G H01G 127.6 . . ?
 O001 C01H C021 115.81(17) . . ?
 O001 C01H C02Q 124.53(18) . . ?
 C021 C01H C02Q 119.66(17) . . ?
 N00H C01I H01I 127.6 . . ?
 N00H C01I C02G 104.88(17) . . ?
 C02G C01I H01I 127.6 . . ?
 C01R C01J C019 121.47(17) . . ?
 C01R C01J C033 117.60(18) . . ?
 C033 C01J C019 120.93(17) . . ?
 N00I C01K C01X 116.36(16) . . ?
 N00I C01K C03J 123.27(18) . . ?
 C03J C01K C01X 120.37(18) . . ?
 N00W C01L C014 107.45(19) . . ?
 N00W C01L C043 124.90(18) . . ?
 C014 C01L C043 127.62(18) . . ?
 C01D C01M H01M 118.9 . . ?
 C01D C01M C020 122.30(17) . . ?
 C020 C01M H01M 118.9 . . ?
 C03K C01N C037 120.43(18) . . ?
 C03K C01N C03O 117.88(18) . . ?
 C03O C01N C037 121.64(18) . . ?
 N00P C01O C03T 123.56(17) . . ?
 C01G C01O N00P 108.24(17) . . ?
 C01G C01O C03T 128.20(18) . . ?
 C01A C01P C01D 119.69(17) . . ?
 C01A C01P H01P 120.2 . . ?
 C01D C01P H01P 120.2 . . ?
 C01U C01Q H01Q 118.9 . . ?
 C02T C01Q H01Q 118.9 . . ?
 C02T C01Q C01U 122.29(18) . . ?
 C01J C01R H01R 119.1 . . ?
 C035 C01R C01J 121.83(19) . . ?
 C035 C01R H01R 119.1 . . ?
 N00I C01S C02K 116.34(17) . . ?
 N00I C01S C03W 121.85(19) . . ?
 C03W C01S C02K 121.81(18) . . ?
 C012 C01T H01T 120.8 . . ?
 C02O C01T C012 118.32(18) . . ?
 C02O C01T H01T 120.8 . . ?
 C015 C01U C01Q 118.28(18) . . ?
 C015 C01U C03S 119.98(17) . . ?
 C01Q C01U C03S 121.74(17) . . ?
 C016 C01V H01V 120.3 . . ?
 C016 C01V C03F 119.47(18) . . ?
 C03F C01V H01V 120.3 . . ?
 N00B C01W C02N 118.20(16) . . ?
 N00B C01W C04D 122.92(18) . . ?
 C04D C01W C02N 118.85(18) . . ?
 N00M C01X C01K 117.92(16) . . ?
 N00M C01X C03Y 122.58(18) . . ?
 C03Y C01X C01K 119.50(16) . . ?
 N008 C01Y C01B 104.40(16) . . ?
 N008 C01Y H01Y 127.8 . . ?
 C01B C01Y H01Y 127.8 . . ?
 C02L C01Z C02M 117.34(18) . . ?
 C02L C01Z C03U 122.25(18) . . ?
 C02M C01Z C03U 120.33(18) . . ?
 C01E C020 C01M 118.07(17) . . ?
 C01E C020 C02W 121.96(17) . . ?
 C01M C020 C02W 119.95(16) . . ?
 C01H C021 H021 120.0 . . ?
 C027 C021 C01H 119.96(18) . . ?
 C027 C021 H021 120.0 . . ?
 C016 C022 H022 120.2 . . ?
 C016 C022 C02Z 119.65(17) . . ?
 C02Z C022 H022 120.2 . . ?
 C027 C023 C02F 121.27(18) . . ?
 C02I C023 C027 118.25(17) . . ?
 C02I C023 C02F 120.48(18) . . ?
 N00E C024 H024 106.6 . . ?
 N00E C024 C037 116.25(15) . . ?
 N00E C024 C041 106.92(15) . . ?
 C037 C024 H024 106.6 . . ?
 C041 C024 H024 106.6 . . ?
 C041 C024 C037 113.16(16) . . ?
 O002 C025 C039 124.55(19) . . ?
 O002 C025 C03C 115.72(18) . . ?
 C03C C025 C039 119.72(18) . . ?
 N00D C026 C01C 105.37(17) . . ?
 N00D C026 H026 127.3 . . ?
 C01C C026 H026 127.3 . . ?
 C021 C027 C023 121.23(19) . . ?
 C021 C027 H027 119.4 . . ?
 C023 C027 H027 119.4 . . ?
 C017 C028 H028 120.0 . . ?
 C017 C028 C02T 120.05(18) . . ?
 C02T C028 H028 120.0 . . ?
 N00U C029 C03T 124.72(18) . . ?
 C03N C029 N00U 108.71(17) . . ?
 C03N C029 C03T 126.15(19) . . ?
 C02Y C02A C03R 121.86(19) . . ?
 C03M C02A C02Y 117.92(18) . . ?
 C03M C02A C03R 120.12(19) . . ?
 C019 C02B H02G 120.3 . . ?
 C02O C02B C019 119.44(19) . . ?
 C02O C02B H02G 120.3 . . ?
 N00M C02C C02X 117.10(17) . . ?
 N00M C02C C04C 123.06(17) . . ?
 C04C C02C C02X 119.81(17) . . ?
 C03A C02D N00H 118.88(18) . . ?
 C049 C02D N00H 118.97(19) . . ?
 C049 C02D C03A 122.15(19) . . ?
 N00B C02E C03B 118.86(17) . . ?
 N00B C02E C04L 122.0(2) . . ?
 C04L C02E C03B 119.12(18) . . ?
 N00E C02F C023 112.48(15) . . ?
 N00E C02F H02A 109.1 . . ?
 N00E C02F H02B 109.1 . . ?
 C023 C02F H02A 109.1 . . ?
 C023 C02F H02B 109.1 . . ?
 H02A C02F H02B 107.8 . . ?
 N00X C02G C01I 108.09(18) . . ?
 N00X C02G C043 122.93(17) . . ?
 C01I C02G C043 128.75(19) . . ?
 N00G C02H H02H 106.9 . . ?
 N00G C02H C036 109.07(15) . . ?
 N00G C02H C03Q 116.06(16) . . ?
 C036 C02H H02H 106.9 . . ?
 C03Q C02H H02H 106.9 . . ?
 C03Q C02H C036 110.56(15) . . ?
 C023 C02I H02I 119.3 . . ?
 C023 C02I C02Q 121.48(19) . . ?
 C02Q C02I H02I 119.3 . . ?
 O006 C02J C02R 124.22(19) . . ?
 O006 C02J C032 116.11(19) . . ?
 C02R C02J C032 119.67(18) . . ?
 C03G C02K C01S 120.27(18) . . ?
 C04A C02K C01S 121.65(18) . . ?
 C04A C02K C03G 118.03(19) . . ?
 C01Z C02L H02L 118.9 . . ?
 C01Z C02L C02R 122.11(19) . . ?
 C02R C02L H02L 118.9 . . ?
 C01Z C02M H02M 119.2 . . ?
 C032 C02M C01Z 121.62(19) . . ?
 C032 C02M H02M 119.2 . . ?
 N00E C02N C01W 114.41(15) . . ?
 N00E C02N H02C 108.7 . . ?
 N00E C02N H02D 108.7 . . ?
 C01W C02N H02C 108.7 . . ?
 C01W C02N H02D 108.7 . . ?
 H02C C02N H02D 107.6 . . ?
 C01T C02O H02O 120.4 . . ?
 C02B C02O C01T 119.25(18) . . ?
 C02B C02O H02O 120.4 . . ?
 C018 C02P H02P 120.6 . . ?
 C040 C02P C018 118.79(18) . . ?
 C040 C02P H02P 120.6 . . ?
 C01H C02Q H02Q 120.3 . . ?
 C02I C02Q C01H 119.35(18) . . ?
 C02I C02Q H02Q 120.3 . . ?
 C02J C02R C02L 119.28(19) . . ?
 C02J C02R H02R 120.4 . . ?
 C02L C02R H02R 120.4 . . ?
 C052 C02S C036 122.29(19) . . ?
 C061 C02S C036 120.67(18) . . ?
 C061 C02S C052 117.0(2) . . ?
 C01Q C02T C04Y 122.53(18) . . ?
 C028 C02T C01Q 118.25(18) . . ?
 C028 C02T C04Y 119.22(18) . . ?
 O00A C02U C035 125.3(2) . . ?
 O00A C02U C04B 115.23(19) . . ?
 C04B C02U C035 119.40(19) . . ?
 C04E C02V C01D 112.40(16) . . ?
 C04E C02V C04T 108.94(16) . . ?
 C04E C02V C05C 107.74(17) . . ?
 C04T C02V C01D 108.66(16) . . ?
 C04T C02V C05C 109.09(17) . . ?
 C05C C02V C01D 109.97(15) . . ?
 C020 C02W C055 108.73(16) . . ?
 C04V C02W C020 112.14(16) . . ?
 C04V C02W C055 108.28(17) . . ?
 C04V C02W C05P 108.28(18) . . ?
 C05P C02W C020 109.81(16) . . ?
 C05P C02W C055 109.55(18) . . ?
 N00O C02X C02C 113.04(16) . . ?
 N00O C02X H02E 109.0 . . ?
 N00O C02X H02F 109.0 . . ?
 C02C C02X H02E 109.0 . . ?
 C02C C02X H02F 109.0 . . ?
 H02E C02X H02F 107.8 . . ?
 C02A C02Y H02Y 119.6 . . ?
 C03C C02Y C02A 120.7(2) . . ?
 C03C C02Y H02Y 119.6 . . ?
 C022 C02Z C03V 118.83(17) . . ?
 C034 C02Z C022 117.83(18) . . ?
 C034 C02Z C03V 123.33(18) . . ?
 N00G C030 C01F 112.14(15) . . ?
 N00G C030 H03T 109.2 . . ?
 N00G C030 H03U 109.2 . . ?
 C01F C030 H03T 109.2 . . ?
 C01F C030 H03U 109.2 . . ?
 H03T C030 H03U 107.9 . . ?
 C047 C031 C04S 117.81(19) . . ?
 C047 C031 C054 120.75(19) . . ?
 C04S C031 C054 121.43(19) . . ?
 C02J C032 H032 120.0 . . ?
 C02M C032 C02J 119.98(19) . . ?
 C02M C032 H032 120.0 . . ?
 C01J C033 H033 119.4 . . ?
 C04B C033 C01J 121.12(19) . . ?
 C04B C033 H033 119.4 . . ?
 C02Z C034 H034 118.4 . . ?
 C02Z C034 C03F 123.21(18) . . ?
 C03F C034 H034 118.4 . . ?
 C01R C035 C02U 119.50(19) . . ?
 C01R C035 H035 120.2 . . ?
 C02U C035 H035 120.2 . . ?
 C02H C036 H03V 108.7 . . ?
 C02H C036 H03Z 108.7 . . ?
 C02S C036 C02H 114.31(16) . . ?
 C02S C036 H03V 108.7 . . ?
 C02S C036 H03Z 108.7 . . ?
 H03V C036 H03Z 107.6 . . ?
 C01N C037 C024 112.33(15) . . ?
 C01N C037 H03B 109.1 . . ?
 C01N C037 H03C 109.1 . . ?
 C024 C037 H03B 109.1 . . ?
 C024 C037 H03C 109.1 . . ?
 H03B C037 H03C 107.9 . . ?
 O001 C038 H03D 109.8 . . ?
 O001 C038 H03E 109.8 . . ?
 O001 C038 C05X 109.24(17) . . ?
 H03D C038 H03E 108.3 . . ?
 C05X C038 H03D 109.8 . . ?
 C05X C038 H03E 109.8 . . ?
 C025 C039 H039 120.6 . . ?
 C025 C039 C03M 118.90(19) . . ?
 C03M C039 H039 120.6 . . ?
 C02D C03A H03A 120.2 . . ?
 C02D C03A C04M 119.5(2) . . ?
 C04M C03A H03A 120.2 . . ?
 N00Q C03B C02E 117.56(17) . . ?
 N00Q C03B C05Z 123.2(2) . . ?
 C05Z C03B C02E 119.26(19) . . ?
 C025 C03C C02Y 120.36(19) . . ?
 C025 C03C H03F 119.8 . . ?
 C02Y C03C H03F 119.8 . . ?
 C03I C03D N00F 119.34(17) . . ?
 C051 C03D N00F 118.7(2) . . ?
 C051 C03D C03I 121.8(2) . . ?
 C03G C03E H03G 119.9 . . ?
 C03G C03E C03H 120.3(2) . . ?
 C03H C03E H03G 119.9 . . ?
 C01V C03F C034 117.79(18) . . ?
 C01V C03F C045 121.38(18) . . ?
 C034 C03F C045 120.78(18) . . ?
 C02K C03G H03H 119.5 . . ?
 C03E C03G C02K 120.95(19) . . ?
 C03E C03G H03H 119.5 . . ?
 O005 C03H C03E 115.20(19) . . ?
 O005 C03H C04F 125.21(19) . . ?
 C04F C03H C03E 119.57(19) . . ?
 C03D C03I H03I 120.2 . . ?
 C03D C03I C04J 119.5(2) . . ?
 C04J C03I H03I 120.2 . . ?
 C01K C03J H03J 121.0 . . ?
 C042 C03J C01K 118.09(19) . . ?
 C042 C03J H03J 121.0 . . ?
 C01N C03K H03K 119.4 . . ?
 C05H C03K C01N 121.1(2) . . ?
 C05H C03K H03K 119.4 . . ?
 N00O C03L H03L 107.1 . . ?
 N00O C03L C046 115.95(16) . . ?
 N00O C03L C04U 104.72(16) . . ?
 C046 C03L H03L 107.1 . . ?
 C04U C03L H03L 107.1 . . ?
 C04U C03L C046 114.49(17) . . ?
 C02A C03M C039 122.37(19) . . ?
 C02A C03M H03M 118.8 . . ?
 C039 C03M H03M 118.8 . . ?
 N00R C03N C029 104.80(18) . . ?
 N00R C03N H03N 127.6 . . ?
 C029 C03N H03N 127.6 . . ?
 C01N C03O H03O 119.4 . . ?
 C04O C03O C01N 121.1(2) . . ?
 C04O C03O H03O 119.4 . . ?
 C01F C03P H03 120.3 . . ?
 C040 C03P C01F 119.44(18) . . ?
 C040 C03P H03 120.3 . . ?
 O004 C03Q C02H 108.83(15) . . ?
 O004 C03Q H34 109.9 . . ?
 O004 C03Q H 109.9 . . ?
 C02H C03Q H34 109.9 . . ?
 C02H C03Q H 109.9 . . ?
 H34 C03Q H 108.3 . . ?
 N00O C03R C02A 113.48(15) . . ?
 N00O C03R H03P 108.9 . . ?
 N00O C03R H03Q 108.9 . . ?
 C02A C03R H03P 108.9 . . ?
 C02A C03R H03Q 108.9 . . ?
 H03P C03R H03Q 107.7 . . ?
 C05N C03S C01U 109.72(16) . . ?
 C05N C03S C06D 109.57(19) . . ?
 C069 C03S C01U 112.60(17) . . ?
 C069 C03S C05N 108.43(17) . . ?
 C069 C03S C06D 107.54(18) . . ?
 C06D C03S C01U 108.92(16) . . ?
 O00N C03T C01O 109.84(16) . . ?
 O00N C03T C029 104.12(16) . . ?
 O00N C03T C054 108.72(17) . . ?
 C01O C03T C054 110.93(16) . . ?
 C029 C03T C01O 112.02(16) . . ?
 C029 C03T C054 110.95(16) . . ?
 N00G C03U C01Z 113.91(15) . . ?
 N00G C03U H35 108.8 . . ?
 N00G C03U HA 108.8 . . ?
 C01Z C03U H35 108.8 . . ?
 C01Z C03U HA 108.8 . . ?
 H35 C03U HA 107.7 . . ?
 C02Z C03V C05K 109.36(17) . . ?
 C02Z C03V C05O 112.41(18) . . ?
 C04X C03V C02Z 109.66(16) . . ?
 C04X C03V C05K 108.77(18) . . ?
 C04X C03V C05O 108.22(18) . . ?
 C05K C03V C05O 108.35(18) . . ?
 C01S C03W H03W 120.5 . . ?
 C042 C03W C01S 119.04(19) . . ?
 C042 C03W H03W 120.5 . . ?
 C04G C03X H03X 119.1 . . ?
 C05M C03X H03X 119.1 . . ?
 C05M C03X C04G 121.9(2) . . ?
 C01X C03Y H03Y 120.5 . . ?
 C053 C03Y C01X 119.01(18) . . ?
 C053 C03Y H03Y 120.5 . . ?
 O002 C03Z H03R 110.3 . . ?
 O002 C03Z H03S 110.3 . . ?
 O002 C03Z C05Q 107.29(18) . . ?
 H03R C03Z H03S 108.5 . . ?
 C05Q C03Z H03R 110.3 . . ?
 C05Q C03Z H03S 110.3 . . ?
 C02P C040 C03P 118.75(19) . . ?
 C02P C040 H040 120.6 . . ?
 C03P C040 H040 120.6 . . ?
 O003 C041 C024 110.06(15) . . ?
 O003 C041 H04O 109.6 . . ?
 O003 C041 H04P 109.6 . . ?
 C024 C041 H04O 109.6 . . ?
 C024 C041 H04P 109.6 . . ?
 H04O C041 H04P 108.2 . . ?
 C03J C042 C03W 119.46(19) . . ?
 C03J C042 H042 120.3 . . ?
 C03W C042 H042 120.3 . . ?
 C01L C043 C02G 115.75(16) . . ?
 C067 C043 C01L 126.1(2) . . ?
 C067 C043 C02G 118.2(2) . . ?
 N00Q C044 C04G 116.35(18) . . ?
 N00Q C044 C06K 121.0(2) . . ?
 C06K C044 C04G 122.6(2) . . ?
 C03F C045 C07Q 108.3(2) . . ?
 C03F C045 C07T 109.8(2) . . ?
 C07T C045 C07Q 105.5(3) . . ?
 C07U C045 C03F 113.5(2) . . ?
 C07U C045 C07Q 106.5(3) . . ?
 C07U C045 C07T 112.8(4) . . ?
 C5 C045 C03F 114.0(5) . . ?
 C5 C045 C6 111.1(9) . . ?
 C5 C045 C7 110.2(10) . . ?
 C6 C045 C03F 107.7(3) . . ?
 C7 C045 C03F 108.2(4) . . ?
 C7 C045 C6 105.3(7) . . ?
 C03L C046 H04X 109.1 . . ?
 C03L C046 H04Y 109.1 . . ?
 H04X C046 H04Y 107.8 . . ?
 C04I C046 C03L 112.69(16) . . ?
 C04I C046 H04X 109.1 . . ?
 C04I C046 H04Y 109.1 . . ?
 C031 C047 H047 119.5 . . ?
 C05W C047 C031 121.0(2) . . ?
 C05W C047 H047 119.5 . . ?
 C04H C048 N00R 119.51(19) . . ?
 C04H C048 C04N 121.87(19) . . ?
 C04N C048 N00R 118.59(18) . . ?
 C02D C049 H049 120.4 . . ?
 C02D C049 C060 119.3(2) . . ?
 C060 C049 H049 120.4 . . ?
 C02K C04A H04Z 119.3 . . ?
 C02K C04A C04F 121.4(2) . . ?
 C04F C04A H04Z 119.3 . . ?
 C02U C04B H36 119.7 . . ?
 C033 C04B C02U 120.53(19) . . ?
 C033 C04B H36 119.7 . . ?
 C02C C04C H04 120.7 . . ?
 C02C C04C C053 118.65(19) . . ?
 C053 C04C H04 120.7 . . ?
 C01W C04D H04Q 120.2 . . ?
 C05F C04D C01W 119.6(2) . . ?
 C05F C04D H04Q 120.2 . . ?
 C02V C04E H04A 109.5 . . ?
 C02V C04E H04B 109.5 . . ?
 C02V C04E H04C 109.5 . . ?
 H04A C04E H04B 109.5 . . ?
 H04A C04E H04C 109.5 . . ?
 H04B C04E H04C 109.5 . . ?
 C03H C04F C04A 119.76(19) . . ?
 C03H C04F H21 120.1 . . ?
 C04A C04F H21 120.1 . . ?
 C03X C04G C044 121.19(19) . . ?
 C03X C04G C062 117.6(2) . . ?
 C062 C04G C044 121.2(2) . . ?
 C048 C04H H04M 120.2 . . ?
 C048 C04H C04Q 119.6(2) . . ?
 C04Q C04H H04M 120.2 . . ?
 C05D C04I C046 121.20(19) . . ?
 C05U C04I C046 121.5(2) . . ?
 C05U C04I C05D 117.3(2) . . ?
 C03I C04J C05I 118.0(2) . . ?
 C03I C04J C06F 122.3(2) . . ?
 C05I C04J C06F 119.8(2) . . ?
 C04N C04K C05B 117.8(2) . . ?
 C04N C04K C05G 122.20(19) . . ?
 C05B C04K C05G 119.99(19) . . ?
 C02E C04L H04R 120.1 . . ?
 C05F C04L C02E 119.8(2) . . ?
 C05F C04L H04R 120.1 . . ?
 C03A C04M C05R 117.7(2) . . ?
 C03A C04M C066 121.6(2) . . ?
 C05R C04M C066 120.7(2) . . ?
 C048 C04N H04N 120.1 . . ?
 C04K C04N C048 119.84(19) . . ?
 C04K C04N H04N 120.1 . . ?
 C03O C04O H04T 119.9 . . ?
 C04W C04O C03O 120.2(2) . . ?
 C04W C04O H04T 119.9 . . ?
 H04U C04P H04V 107.6 . . ?
 C05V C04P H04U 108.7 . . ?
 C05V C04P H04V 108.7 . . ?
 C05V C04P C064 114.0(2) . . ?
 C064 C04P H04U 108.7 . . ?
 C064 C04P H04V 108.7 . . ?
 C04H C04Q C05T 118.8(2) . . ?
 C05B C04Q C04H 117.93(19) . . ?
 C05B C04Q C05T 123.3(2) . . ?
 O013 C04R C01B 107.89(17) . . ?
 O013 C04R C01C 104.08(16) . . ?
 O013 C04R C071 107.95(19) . . ?
 C01C C04R C01B 112.56(17) . . ?
 C071 C04R C01B 110.72(18) . . ?
 C071 C04R C01C 113.20(18) . . ?
 C031 C04S H04S 119.4 . . ?
 C05Y C04S C031 121.2(2) . . ?
 C05Y C04S H04S 119.4 . . ?
 C02V C04T H04D 109.5 . . ?
 C02V C04T H04E 109.5 . . ?
 C02V C04T H04F 109.5 . . ?
 H04D C04T H04E 109.5 . . ?
 H04D C04T H04F 109.5 . . ?
 H04E C04T H04F 109.5 . . ?
 O00S C04U C03L 108.06(17) . . ?
 O00S C04U H22 110.1 . . ?
 O00S C04U HB 110.1 . . ?
 C03L C04U H22 110.1 . . ?
 C03L C04U HB 110.1 . . ?
 H22 C04U HB 108.4 . . ?
 C02W C04V H04G 109.5 . . ?
 C02W C04V H04H 109.5 . . ?
 C02W C04V H04I 109.5 . . ?
 H04G C04V H04H 109.5 . . ?
 H04G C04V H04I 109.5 . . ?
 H04H C04V H04I 109.5 . . ?
 C04O C04W H04W 120.3 . . ?
 C04O C04W C05H 119.4(2) . . ?
 C05H C04W H04W 120.3 . . ?
 C03V C04X H04J 109.5 . . ?
 C03V C04X H04K 109.5 . . ?
 C03V C04X H04L 109.5 . . ?
 H04J C04X H04K 109.5 . . ?
 H04J C04X H04L 109.5 . . ?
 H04K C04X H04L 109.5 . . ?
 C02T C04Y C063 109.24(17) . . ?
 C065 C04Y C02T 109.29(17) . . ?
 C065 C04Y C063 109.24(19) . . ?
 C06C C04Y C02T 112.65(18) . . ?
 C06C C04Y C063 108.17(19) . . ?
 C06C C04Y C065 108.19(19) . . ?
 H23 C04Z HC 107.7 . . ?
 C056 C04Z H23 108.9 . . ?
 C056 C04Z HC 108.9 . . ?
 C05A C04Z H23 108.9 . . ?
 C05A C04Z HC 108.9 . . ?
 C05A C04Z C056 113.53(19) . . ?
 H24 C050 HD 107.8 . . ?
 C056 C050 H24 109.0 . . ?
 C056 C050 HD 109.0 . . ?
 C058 C050 H24 109.0 . . ?
 C058 C050 HD 109.0 . . ?
 C058 C050 C056 113.06(19) . . ?
 C03D C051 H051 120.1 . . ?
 C03D C051 C05E 119.7(2) . . ?
 C05E C051 H051 120.1 . . ?
 C02S C052 H052 119.2 . . ?
 C057 C052 C02S 121.6(2) . . ?
 C057 C052 H052 119.2 . . ?
 C03Y C053 C04C 119.1(2) . . ?
 C03Y C053 H053 120.5 . . ?
 C04C C053 H053 120.5 . . ?
 C031 C054 C03T 115.74(17) . . ?
 C031 C054 H05Q 108.3 . . ?
 C031 C054 H05S 108.3 . . ?
 C03T C054 H05Q 108.3 . . ?
 C03T C054 H05S 108.3 . . ?
 H05Q C054 H05S 107.4 . . ?
 C02W C055 H05A 109.5 . . ?
 C02W C055 H05B 109.5 . . ?
 C02W C055 H05C 109.5 . . ?
 H05A C055 H05B 109.5 . . ?
 H05A C055 H05C 109.5 . . ?
 H05B C055 H05C 109.5 . . ?
 C04Z C056 H25 108.7 . . ?
 C04Z C056 HE 108.7 . . ?
 C050 C056 C04Z 114.02(19) . . ?
 C050 C056 H25 108.7 . . ?
 C050 C056 HE 108.7 . . ?
 H25 C056 HE 107.6 . . ?
 C052 C057 H057 119.8 . . ?
 C059 C057 C052 120.3(2) . . ?
 C059 C057 H057 119.8 . . ?
 O005 C058 C050 112.32(17) . . ?
 O005 C058 H26 109.1 . . ?
 O005 C058 HF 109.1 . . ?
 C050 C058 H26 109.1 . . ?
 C050 C058 HF 109.1 . . ?
 H26 C058 HF 107.9 . . ?
 C057 C059 H059 120.6 . . ?
 C057 C059 C06I 118.9(2) . . ?
 C06I C059 H059 120.6 . . ?
 C04Z C05A H27 108.6 . . ?
 C04Z C05A HG 108.6 . . ?
 C04Z C05A C05Q 114.6(2) . . ?
 H27 C05A HG 107.6 . . ?
 C05Q C05A H27 108.6 . . ?
 C05Q C05A HG 108.6 . . ?
 C04K C05B H05T 118.6 . . ?
 C04Q C05B C04K 122.9(2) . . ?
 C04Q C05B H05T 118.6 . . ?
 C02V C05C H05D 109.5 . . ?
 C02V C05C H05E 109.5 . . ?
 C02V C05C H05F 109.5 . . ?
 H05D C05C H05E 109.5 . . ?
 H05D C05C H05F 109.5 . . ?
 H05E C05C H05F 109.5 . . ?
 C04I C05D H28 119.2 . . ?
 C06B C05D C04I 121.6(2) . . ?
 C06B C05D H28 119.2 . . ?
 C051 C05E C072 118.9(3) . . ?
 C05I C05E C051 118.1(2) . . ?
 C05I C05E C072 122.9(3) . . ?
 C04D C05F C04L 118.4(2) . . ?
 C04D C05F H05Z 120.8 . . ?
 C04L C05F H05Z 120.8 . . ?
 C06P C05G C04K 111.9(2) . . ?
 C078 C05G C04K 109.2(2) . . ?
 C078 C05G C06P 108.7(2) . . ?
 C078 C05G C07B 110.0(2) . . ?
 C07B C05G C04K 108.98(19) . . ?
 C07B C05G C06P 108.0(2) . . ?
 C03K C05H H05 119.9 . . ?
 C04W C05H C03K 120.2(2) . . ?
 C04W C05H H05 119.9 . . ?
 C04J C05I H05P 118.6 . . ?
 C05E C05I C04J 122.9(2) . . ?
 C05E C05I H05P 118.6 . . ?
 O00Z C05J C05M 124.2(3) . . ?
 O00Z C05J C06G 116.2(2) . . ?
 C06G C05J C05M 119.5(2) . . ?
 C03V C05K H05G 109.5 . . ?
 C03V C05K H05H 109.5 . . ?
 C03V C05K H05I 109.5 . . ?
 H05G C05K H05H 109.5 . . ?
 H05G C05K H05I 109.5 . . ?
 H05H C05K H05I 109.5 . . ?
 H37 C05L HH 107.6 . . ?
 C05S C05L H37 108.7 . . ?
 C05S C05L HH 108.7 . . ?
 C05S C05L C06Y 114.2(2) . . ?
 C06Y C05L H37 108.7 . . ?
 C06Y C05L HH 108.7 . . ?
 C03X C05M C05J 118.9(2) . . ?
 C03X C05M H11 120.5 . . ?
 C05J C05M H11 120.5 . . ?
 C03S C05N H05U 109.5 . . ?
 C03S C05N H05V 109.5 . . ?
 C03S C05N H05W 109.5 . . ?
 H05U C05N H05V 109.5 . . ?
 H05U C05N H05W 109.5 . . ?
 H05V C05N H05W 109.5 . . ?
 C03V C05O H05J 109.5 . . ?
 C03V C05O H05K 109.5 . . ?
 C03V C05O H05L 109.5 . . ?
 H05J C05O H05K 109.5 . . ?
 H05J C05O H05L 109.5 . . ?
 H05K C05O H05L 109.5 . . ?
 C02W C05P H05M 109.5 . . ?
 C02W C05P H05N 109.5 . . ?
 C02W C05P H05O 109.5 . . ?
 H05M C05P H05N 109.5 . . ?
 H05M C05P H05O 109.5 . . ?
 H05N C05P H05O 109.5 . . ?
 C03Z C05Q C05A 113.59(18) . . ?
 C03Z C05Q H29 108.8 . . ?
 C03Z C05Q HI 108.8 . . ?
 C05A C05Q H29 108.8 . . ?
 C05A C05Q HI 108.8 . . ?
 H29 C05Q HI 107.7 . . ?
 C04M C05R H05R 118.4 . . ?
 C060 C05R C04M 123.2(2) . . ?
 C060 C05R H05R 118.4 . . ?
 O00A C05S C05L 113.17(19) . . ?
 O00A C05S H38 108.9 . . ?
 O00A C05S HJ 108.9 . . ?
 C05L C05S H38 108.9 . . ?
 C05L C05S HJ 108.9 . . ?
 H38 C05S HJ 107.8 . . ?
 C04Q C05T C074 108.7(2) . . ?
 C06N C05T C04Q 108.98(19) . . ?
 C06N C05T C074 108.9(2) . . ?
 C06N C05T C07H 107.6(2) . . ?
 C07H C05T C04Q 112.4(2) . . ?
 C07H C05T C074 110.2(2) . . ?
 C04I C05U H30 119.2 . . ?
 C04I C05U C06O 121.7(2) . . ?
 C06O C05U H30 119.2 . . ?
 C04P C05V H12 108.4 . . ?
 C04P C05V HK 108.4 . . ?
 C04P C05V C05X 115.65(19) . . ?
 H12 C05V HK 107.4 . . ?
 C05X C05V H12 108.4 . . ?
 C05X C05V HK 108.4 . . ?
 C047 C05W H05X 119.9 . . ?
 C047 C05W C06A 120.2(2) . . ?
 C06A C05W H05X 119.9 . . ?
 C038 C05X C05V 110.67(18) . . ?
 C038 C05X H13 109.5 . . ?
 C038 C05X HL 109.5 . . ?
 C05V C05X H13 109.5 . . ?
 C05V C05X HL 109.5 . . ?
 H13 C05X HL 108.1 . . ?
 C04S C05Y H05Y 120.0 . . ?
 C06A C05Y C04S 119.9(2) . . ?
 C06A C05Y H05Y 120.0 . . ?
 C03B C05Z H14 120.8 . . ?
 C06V C05Z C03B 118.5(2) . . ?
 C06V C05Z H14 120.8 . . ?
 C049 C060 C06W 116.7(4) . . ?
 C049 C060 C3 126.6(7) . . ?
 C05R C060 C049 118.1(2) . . ?
 C05R C060 C06W 124.9(4) . . ?
 C05R C060 C3 114.2(6) . . ?
 C02S C061 H061 119.1 . . ?
 C06I C061 C02S 121.8(2) . . ?
 C06I C061 H061 119.1 . . ?
 C04G C062 H062 119.4 . . ?
 C06G C062 C04G 121.2(2) . . ?
 C06G C062 H062 119.4 . . ?
 C04Y C063 H06G 109.5 . . ?
 C04Y C063 H06H 109.5 . . ?
 C04Y C063 H06I 109.5 . . ?
 H06G C063 H06H 109.5 . . ?
 H06G C063 H06I 109.5 . . ?
 H06H C063 H06I 109.5 . . ?
 C04P C064 H15 108.9 . . ?
 C04P C064 HM 108.9 . . ?
 H15 C064 HM 107.7 . . ?
 C06L C064 C04P 113.4(2) . . ?
 C06L C064 H15 108.9 . . ?
 C06L C064 HM 108.9 . . ?
 C04Y C065 H06J 109.5 . . ?
 C04Y C065 H06K 109.5 . . ?
 C04Y C065 H06L 109.5 . . ?
 H06J C065 H06K 109.5 . . ?
 H06J C065 H06L 109.5 . . ?
 H06K C065 H06L 109.5 . . ?
 C04M C066 C076 108.5(2) . . ?
 C06T C066 C04M 112.76(19) . . ?
 C06T C066 C075 108.8(2) . . ?
 C06T C066 C076 108.3(2) . . ?
 C075 C066 C04M 109.68(19) . . ?
 C075 C066 C076 108.8(2) . . ?
 C043 C067 H067 114.7 . . ?
 C043 C067 C06H 130.6(3) . . ?
 C06H C067 H067 114.7 . . ?
 C06M C068 C071 122.1(2) . . ?
 C06S C068 C06M 117.5(2) . . ?
 C06S C068 C071 120.4(2) . . ?
 C03S C069 H06N 109.5 . . ?
 C03S C069 H06O 109.5 . . ?
 C03S C069 H06P 109.5 . . ?
 H06N C069 H06O 109.5 . . ?
 H06N C069 H06P 109.5 . . ?
 H06O C069 H06P 109.5 . . ?
 C05W C06A H06Q 120.1 . . ?
 C05Y C06A C05W 119.8(2) . . ?
 C05Y C06A H06Q 120.1 . . ?
 C05D C06B H31 120.1 . . ?
 C06J C06B C05D 119.7(2) . . ?
 C06J C06B H31 120.1 . . ?
 C04Y C06C H06T 109.5 . . ?
 C04Y C06C H06V 109.5 . . ?
 C04Y C06C H06W 109.5 . . ?
 H06T C06C H06V 109.5 . . ?
 H06T C06C H06W 109.5 . . ?
 H06V C06C H06W 109.5 . . ?
 C03S C06D H06Y 109.5 . . ?
 C03S C06D HN 109.5 . . ?
 C03S C06D HO 109.5 . . ?
 H06Y C06D HN 109.5 . . ?
 H06Y C06D HO 109.5 . . ?
 HN C06D HO 109.5 . . ?
 H06A C06E H06B 109.5 . . ?
 H06A C06E H06C 109.5 . . ?
 H06B C06E H06C 109.5 . . ?
 C06F C06E H06A 109.5 . . ?
 C06F C06E H06B 109.5 . . ?
 C06F C06E H06C 109.5 . . ?
 C04J C06F C077 108.7(2) . . ?
 C04J C06F C07E 110.0(2) . . ?
 C06E C06F C04J 112.36(18) . . ?
 C06E C06F C077 108.5(2) . . ?
 C06E C06F C07E 108.2(3) . . ?
 C07E C06F C077 109.0(2) . . ?
 C05J C06G H16 119.6 . . ?
 C062 C06G C05J 120.8(2) . . ?
 C062 C06G H16 119.6 . . ?
 C06X C06H C067 123.0(2) . . ?
 C06X C06H C070 118.0(3) . . ?
 C070 C06H C067 118.9(3) . . ?
 C059 C06I H39 119.8 . . ?
 C061 C06I C059 120.4(2) . . ?
 C061 C06I H39 119.8 . . ?
 C06B C06J H32 120.1 . . ?
 C06O C06J C06B 119.8(2) . . ?
 C06O C06J H32 120.1 . . ?
 C044 C06K H17 120.0 . . ?
 C06V C06K C044 119.9(2) . . ?
 C06V C06K H17 120.0 . . ?
 C064 C06L H18 109.1 . . ?
 C064 C06L HP 109.1 . . ?
 C064 C06L C06Q 112.3(2) . . ?
 H18 C06L HP 107.9 . . ?
 C06Q C06L H18 109.1 . . ?
 C06Q C06L HP 109.1 . . ?
 C068 C06M H06M 119.2 . . ?
 C068 C06M C06U 121.7(2) . . ?
 C06U C06M H06M 119.2 . . ?
 C05T C06N H06 109.5 . . ?
 C05T C06N HQ 109.5 . . ?
 C05T C06N HR 109.5 . . ?
 H06 C06N HQ 109.5 . . ?
 H06 C06N HR 109.5 . . ?
 HQ C06N HR 109.5 . . ?
 C05U C06O H33 120.1 . . ?
 C06J C06O C05U 119.8(2) . . ?
 C06J C06O H33 120.1 . . ?
 C05G C06P H6 109.5 . . ?
 C05G C06P HS 109.5 . . ?
 C05G C06P HT 109.5 . . ?
 H6 C06P HS 109.5 . . ?
 H6 C06P HT 109.5 . . ?
 HS C06P HT 109.5 . . ?
 O00Z C06Q C06L 112.2(2) . . ?
 O00Z C06Q H19 109.2 . . ?
 O00Z C06Q HU 109.2 . . ?
 C06L C06Q H19 109.2 . . ?
 C06L C06Q HU 109.2 . . ?
 H19 C06Q HU 107.9 . . ?
 C06U C06R H06R 120.3 . . ?
 C06Z C06R H06R 120.3 . . ?
 C06Z C06R C06U 119.5(2) . . ?
 C068 C06S H06S 119.5 . . ?
 C068 C06S C06Z 121.1(3) . . ?
 C06Z C06S H06S 119.5 . . ?
 C066 C06T H06D 109.5 . . ?
 C066 C06T H06E 109.5 . . ?
 C066 C06T H06F 109.5 . . ?
 H06D C06T H06E 109.5 . . ?
 H06D C06T H06F 109.5 . . ?
 H06E C06T H06F 109.5 . . ?
 C06M C06U H06U 120.1 . . ?
 C06R C06U C06M 119.7(3) . . ?
 C06R C06U H06U 120.1 . . ?
 C05Z C06V H20 120.4 . . ?
 C06K C06V C05Z 119.2(2) . . ?
 C06K C06V H20 120.4 . . ?
 C07S C06W C060 116.8(6) . . ?
 C07S C06W C07V 108.6(6) . . ?
 C07S C06W C07W 107.5(5) . . ?
 C07V C06W C060 103.7(5) . . ?
 C07W C06W C060 110.6(6) . . ?
 C07W C06W C07V 109.5(6) . . ?
 C06H C06X H06X 119.4 . . ?
 C06H C06X C07D 121.3(3) . . ?
 C07D C06X H06X 119.4 . . ?
 C05L C06Y H40 108.9 . . ?
 C05L C06Y HV 108.9 . . ?
 H40 C06Y HV 107.7 . . ?
 C07I C06Y C05L 113.5(3) . . ?
 C07I C06Y H40 108.9 . . ?
 C07I C06Y HV 108.9 . . ?
 C06R C06Z C06S 120.5(2) . . ?
 C06R C06Z H06Z 119.7 . . ?
 C06S C06Z H06Z 119.7 . . ?
 C06H C070 H070 120.0 . . ?
 C06H C070 C07A 120.0(4) . . ?
 C07A C070 H070 120.0 . . ?
 C04R C071 C068 114.6(2) . . ?
 C04R C071 H07A 108.6 . . ?
 C04R C071 H07B 108.6 . . ?
 C068 C071 H07A 108.6 . . ?
 C068 C071 H07B 108.6 . . ?
 H07A C071 H07B 107.6 . . ?
 C05E C072 C073 108.3(2) . . ?
 C07L C072 C05E 113.0(3) . . ?
 C07L C072 C073 108.6(2) . . ?
 C07L C072 C07P 109.0(3) . . ?
 C07P C072 C05E 109.3(2) . . ?
 C07P C072 C073 108.6(3) . . ?
 C072 C073 H07L 109.5 . . ?
 C072 C073 H07M 109.5 . . ?
 C072 C073 H07N 109.5 . . ?
 H07L C073 H07M 109.5 . . ?
 H07L C073 H07N 109.5 . . ?
 H07M C073 H07N 109.5 . . ?
 C05T C074 H7 109.5 . . ?
 C05T C074 HW 109.5 . . ?
 C05T C074 HX 109.5 . . ?
 H7 C074 HW 109.5 . . ?
 H7 C074 HX 109.5 . . ?
 HW C074 HX 109.5 . . ?
 C066 C075 H07O 109.5 . . ?
 C066 C075 H07P 109.5 . . ?
 C066 C075 H07Q 109.5 . . ?
 H07O C075 H07P 109.5 . . ?
 H07O C075 H07Q 109.5 . . ?
 H07P C075 H07Q 109.5 . . ?
 C066 C076 H07R 109.5 . . ?
 C066 C076 H07S 109.5 . . ?
 C066 C076 H07T 109.5 . . ?
 H07R C076 H07S 109.5 . . ?
 H07R C076 H07T 109.5 . . ?
 H07S C076 H07T 109.5 . . ?
 C06F C077 H07U 109.5 . . ?
 C06F C077 H07V 109.5 . . ?
 C06F C077 H07W 109.5 . . ?
 H07U C077 H07V 109.5 . . ?
 H07U C077 H07W 109.5 . . ?
 H07V C077 H07W 109.5 . . ?
 C05G C078 H8 109.5 . . ?
 C05G C078 HY 109.5 . . ?
 C05G C078 HZ 109.5 . . ?
 H8 C078 HY 109.5 . . ?
 H8 C078 HZ 109.5 . . ?
 HY C078 HZ 109.5 . . ?
 O006 C079 H41 109.1 . . ?
 O006 C079 H54 109.1 . . ?
 O006 C079 C07R 112.3(3) . . ?
 H41 C079 H54 107.9 . . ?
 C07R C079 H41 109.1 . . ?
 C07R C079 H54 109.1 . . ?
 C070 C07A H07X 119.6 . . ?
 C07C C07A C070 120.9(3) . . ?
 C07C C07A H07X 119.6 . . ?
 C05G C07B H9 109.5 . . ?
 C05G C07B H55 109.5 . . ?
 C05G C07B H56 109.5 . . ?
 H9 C07B H55 109.5 . . ?
 H9 C07B H56 109.5 . . ?
 H55 C07B H56 109.5 . . ?
 C07A C07C H07Y 120.1 . . ?
 C07D C07C C07A 119.8(3) . . ?
 C07D C07C H07Y 120.1 . . ?
 C06X C07D H07Z 120.0 . . ?
 C07C C07D C06X 120.1(4) . . ?
 C07C C07D H07Z 120.0 . . ?
 C06F C07E H07 109.5 . . ?
 C06F C07E H57 109.5 . . ?
 C06F C07E H58 109.5 . . ?
 H07 C07E H57 109.5 . . ?
 H07 C07E H58 109.5 . . ?
 H57 C07E H58 109.5 . . ?
 H45 C07F H59 107.6 . . ?
 C07G C07F H45 108.6 . . ?
 C07G C07F H59 108.6 . . ?
 C07J C07F H45 108.6 . . ?
 C07J C07F H59 108.6 . . ?
 C07J C07F C07G 114.7(3) . . ?
 C07F C07G H46 108.8 . . ?
 C07F C07G H60 108.8 . . ?
 H46 C07G H60 107.7 . . ?
 C07O C07G C07F 114.0(3) . . ?
 C07O C07G H46 108.8 . . ?
 C07O C07G H60 108.8 . . ?
 C05T C07H H10 109.5 . . ?
 C05T C07H H61 109.5 . . ?
 C05T C07H H62 109.5 . . ?
 H10 C07H H61 109.5 . . ?
 H10 C07H H62 109.5 . . ?
 H61 C07H H62 109.5 . . ?
 C06Y C07I H42 109.3 . . ?
 C06Y C07I H63 109.3 . . ?
 C06Y C07I C07M 111.8(3) . . ?
 H42 C07I H63 107.9 . . ?
 C07M C07I H42 109.3 . . ?
 C07M C07I H63 109.3 . . ?
 C07F C07J H47 109.3 . . ?
 C07F C07J H64 109.3 . . ?
 C07F C07J C07N 111.6(3) . . ?
 H47 C07J H64 108.0 . . ?
 C07N C07J H47 109.3 . . ?
 C07N C07J H64 109.3 . . ?
 H48 C07K H65 109.5 . . ?
 H48 C07K H66 109.5 . . ?
 H65 C07K H66 109.5 . . ?
 C07O C07K H48 109.5 . . ?
 C07O C07K H65 109.5 . . ?
 C07O C07K H66 109.5 . . ?
 C072 C07L H1 109.5 . . ?
 C072 C07L H67 109.5 . . ?
 C072 C07L H68 109.5 . . ?
 H1 C07L H67 109.5 . . ?
 H1 C07L H68 109.5 . . ?
 H67 C07L H68 109.5 . . ?
 C07I C07M H43 107.6 . . ?
 C07I C07M H69 107.6 . . ?
 H43 C07M H69 107.1 . . ?
 C07R C07M C07I 118.7(4) . . ?
 C07R C07M H43 107.6 . . ?
 C07R C07M H69 107.6 . . ?
 C07J C07N H49 109.5 . . ?
 C07J C07N H70 109.5 . . ?
 C07J C07N H71 109.5 . . ?
 H49 C07N H70 109.5 . . ?
 H49 C07N H71 109.5 . . ?
 H70 C07N H71 109.5 . . ?
 C07G C07O C07K 113.3(3) . . ?
 C07G C07O H50 108.9 . . ?
 C07G C07O H72 108.9 . . ?
 C07K C07O H50 108.9 . . ?
 C07K C07O H72 108.9 . . ?
 H50 C07O H72 107.7 . . ?
 C072 C07P H2 109.5 . . ?
 C072 C07P H73 109.5 . . ?
 C072 C07P H74 109.5 . . ?
 H2 C07P H73 109.5 . . ?
 H2 C07P H74 109.5 . . ?
 H73 C07P H74 109.5 . . ?
 C045 C07Q H07C 109.5 . . ?
 C045 C07Q H07D 109.5 . . ?
 C045 C07Q H07E 109.5 . . ?
 H07C C07Q H07D 109.5 . . ?
 H07C C07Q H07E 109.5 . . ?
 H07D C07Q H07E 109.5 . . ?
 C079 C07R H44 108.7 . . ?
 C079 C07R H75 108.7 . . ?
 C07M C07R C079 114.4(3) . . ?
 C07M C07R H44 108.7 . . ?
 C07M C07R H75 108.7 . . ?
 H44 C07R H75 107.6 . . ?
 C06W C07S H3 109.5 . . ?
 C06W C07S H76 109.5 . . ?
 C06W C07S H77 109.5 . . ?
 H3 C07S H76 109.5 . . ?
 H3 C07S H77 109.5 . . ?
 H76 C07S H77 109.5 . . ?
 C045 C07T H07F 109.5 . . ?
 C045 C07T H07G 109.5 . . ?
 C045 C07T H07H 109.5 . . ?
 H07F C07T H07G 109.5 . . ?
 H07F C07T H07H 109.5 . . ?
 H07G C07T H07H 109.5 . . ?
 C045 C07U H07I 109.5 . . ?
 C045 C07U H07J 109.5 . . ?
 C045 C07U H07K 109.5 . . ?
 H07I C07U H07J 109.5 . . ?
 H07I C07U H07K 109.5 . . ?
 H07J C07U H07K 109.5 . . ?
 C06W C07V H4 109.5 . . ?
 C06W C07V H78 109.5 . . ?
 C06W C07V H79 109.5 . . ?
 H4 C07V H78 109.5 . . ?
 H4 C07V H79 109.5 . . ?
 H78 C07V H79 109.5 . . ?
 C06W C07W H5 109.5 . . ?
 C06W C07W H80 109.5 . . ?
 C06W C07W H81 109.5 . . ?
 H5 C07W H80 109.5 . . ?
 H5 C07W H81 109.5 . . ?
 H80 C07W H81 109.5 . . ?
 H51 C07X H82 107.6 . . ?
 C07Y C07X H51 108.6 . . ?
 C07Y C07X H82 108.6 . . ?
 C07Y C07X C081 114.4(6) . . ?
 C081 C07X H51 108.6 . . ?
 C081 C07X H82 108.6 . . ?
 C07X C07Y H52 109.3 . . ?
 C07X C07Y H83 109.3 . . ?
 H52 C07Y H83 107.9 . . ?
 C07Z C07Y C07X 111.7(6) . . ?
 C07Z C07Y H52 109.3 . . ?
 C07Z C07Y H83 109.3 . . ?
 C07Y C07Z H53 109.3 . . ?
 C07Y C07Z H84 109.3 . . ?
 C07Y C07Z C080 111.7(5) . . ?
 H53 C07Z H84 107.9 . . ?
 C080 C07Z H53 109.3 . . ?
 C080 C07Z H84 109.3 . . ?
 C07Z C080 H08A 109.5 . . ?
 C07Z C080 H08B 109.5 . . ?
 C07Z C080 H08C 109.5 . . ?
 H08A C080 H08B 109.5 . . ?
 H08A C080 H08C 109.5 . . ?
 H08B C080 H08C 109.5 . . ?
 C07X C081 H08D 108.5 . . ?
 C07X C081 H08E 108.5 . . ?
 H08D C081 H08E 107.5 . . ?
 C082 C081 C07X 114.9(6) . . ?
 C082 C081 H08D 108.5 . . ?
 C082 C081 H08E 108.5 . . ?
 C081 C082 H08F 109.5 . . ?
 C081 C082 H08G 109.5 . . ?
 C081 C082 H08H 109.5 . . ?
 H08F C082 H08G 109.5 . . ?
 H08F C082 H08H 109.5 . . ?
 H08G C082 H08H 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C3 C1 H1A 109.5 . . ?
 C3 C1 H1B 109.5 . . ?
 C3 C1 H1C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?
 C3 C2 H2A 109.5 . . ?
 C3 C2 H2B 109.5 . . ?
 C3 C2 H2C 109.5 . . ?
 C1 C3 C060 109.4(11) . . ?
 C1 C3 C2 109.2(8) . . ?
 C1 C3 C4 111.9(11) . . ?
 C2 C3 C060 116.8(11) . . ?
 C2 C3 C4 109.8(11) . . ?
 C4 C3 C060 99.5(7) . . ?
 C3 C4 H4A 109.5 . . ?
 C3 C4 H4B 109.5 . . ?
 C3 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C045 C5 H5A 109.5 . . ?
 C045 C5 H5B 109.5 . . ?
 C045 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 C045 C6 H6A 109.5 . . ?
 C045 C6 H6B 109.5 . . ?
 C045 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C045 C7 H7A 109.5 . . ?
 C045 C7 H7B 109.5 . . ?
 C045 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 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
 O001 C01H C021 C027 178.29(16) . . . . ?
 O001 C01H C02Q C02I -177.06(17) . . . . ?
 O001 C038 C05X C05V -177.51(18) . . . . ?
 O002 C025 C039 C03M -178.72(17) . . . . ?
 O002 C025 C03C C02Y 178.41(16) . . . . ?
 O002 C03Z C05Q C05A 65.4(2) . . . . ?
 O005 C03H C04F C04A 178.56(19) . . . . ?
 O006 C02J C02R C02L 179.66(17) . . . . ?
 O006 C02J C032 C02M -179.22(16) . . . . ?
 O006 C079 C07R C07M 75.1(5) . . . . ?
 N007 C012 C018 N00C -40.4(2) . . . . ?
 N007 C012 C018 C02P 140.49(18) . . . . ?
 N007 C012 C01T C02O 4.8(3) . . . . ?
 N007 C019 C01J C01R -38.6(2) . . . . ?
 N007 C019 C01J C033 142.13(18) . . . . ?
 N007 C019 C02B C02O 4.1(3) . . . . ?
 N008 N00J N00K C01B 0.1(2) . . . . ?
 N008 C016 C01V C03F -176.30(16) . . . . ?
 N008 C016 C022 C02Z 175.72(16) . . . . ?
 N009 N00L N00P C01O -0.55(19) . . . . ?
 N009 C017 C028 C02T 179.14(16) . . . . ?
 N009 C01G C01O N00P -0.77(19) . . . . ?
 N009 C01G C01O C03T 178.31(17) . . . . ?
 O00A C02U C035 C01R 178.73(19) . . . . ?
 O00A C02U C04B C033 -177.87(18) . . . . ?
 N00B C01W C02N N00E -70.6(2) . . . . ?
 N00B C01W C04D C05F -0.3(3) . . . . ?
 N00B C02E C03B N00Q -41.7(3) . . . . ?
 N00B C02E C03B C05Z 140.0(2) . . . . ?
 N00B C02E C04L C05F -1.5(3) . . . . ?
 N00C C018 C02P C040 1.6(3) . . . . ?
 N00C C01F C030 N00G -77.8(2) . . . . ?
 N00C C01F C03P C040 2.7(3) . . . . ?
 N00D C01A C01E C020 179.13(17) . . . . ?
 N00D C01A C01P C01D 179.10(17) . . . . ?
 N00E C024 C037 C01N 163.14(16) . . . . ?
 N00E C024 C041 O003 -51.63(19) . . . . ?
 N00F N00T N00W C01L 0.8(2) . . . . ?
 N00F C014 C01L N00W 1.7(2) . . . . ?
 N00F C014 C01L C043 -176.56(18) . . . . ?
 N00F C03D C03I C04J -174.65(17) . . . . ?
 N00F C03D C051 C05E 174.21(17) . . . . ?
 N00G C02H C036 C02S -174.33(15) . . . . ?
 N00G C02H C03Q O004 54.5(2) . . . . ?
 N00H N00V N00X C02G 0.0(2) . . . . ?
 N00H C01I C02G N00X 0.4(2) . . . . ?
 N00H C01I C02G C043 -174.12(18) . . . . ?
 N00H C02D C03A C04M -179.76(17) . . . . ?
 N00H C02D C049 C060 179.00(18) . . . . ?
 N00I C01K C01X N00M 43.9(2) . . . . ?
 N00I C01K C01X C03Y -135.16(19) . . . . ?
 N00I C01K C03J C042 -1.2(3) . . . . ?
 N00I C01S C02K C03G 29.7(2) . . . . ?
 N00I C01S C02K C04A -147.57(18) . . . . ?
 N00I C01S C03W C042 0.3(3) . . . . ?
 N00J N008 C016 C01V 150.21(17) . . . . ?
 N00J N008 C016 C022 -26.8(2) . . . . ?
 N00J N008 C01Y C01B -0.4(2) . . . . ?
 N00J N00K C01B C01Y -0.3(2) . . . . ?
 N00J N00K C01B C04R 174.66(17) . . . . ?
 N00K C01B C01Y N008 0.4(2) . . . . ?
 N00K C01B C04R O013 -152.11(18) . . . . ?
 N00K C01B C04R C01C 93.6(2) . . . . ?
 N00K C01B C04R C071 -34.2(3) . . . . ?
 N00L N009 C017 C015 -171.95(15) . . . . ?
 N00L N009 C017 C028 8.1(2) . . . . ?
 N00L N009 C01G C01O 0.45(19) . . . . ?
 N00L N00P C01O C01G 0.9(2) . . . . ?
 N00L N00P C01O C03T -178.29(16) . . . . ?
 N00M C01X C03Y C053 -1.6(3) . . . . ?
 N00M C02C C02X N00O 63.1(2) . . . . ?
 N00M C02C C04C C053 -1.8(3) . . . . ?
 O00N C03T C054 C031 -58.8(2) . . . . ?
 N00O C03L C046 C04I 174.62(17) . . . . ?
 N00O C03L C04U O00S 41.9(2) . . . . ?
 N00P C01O C03T O00N 172.28(16) . . . . ?
 N00P C01O C03T C029 57.1(2) . . . . ?
 N00P C01O C03T C054 -67.5(2) . . . . ?
 N00Q C03B C05Z C06V -2.3(3) . . . . ?
 N00Q C044 C04G C03X -18.5(3) . . . . ?
 N00Q C044 C04G C062 159.27(19) . . . . ?
 N00Q C044 C06K C06V -2.5(4) . . . . ?
 N00R C048 C04H C04Q -177.89(19) . . . . ?
 N00R C048 C04N C04K 179.23(19) . . . . ?
 N00T N00F C014 C01L -1.2(2) . . . . ?
 N00T N00F C03D C03I -172.97(17) . . . . ?
 N00T N00F C03D C051 11.1(3) . . . . ?
 N00T N00W C01L C014 -1.6(2) . . . . ?
 N00T N00W C01L C043 176.70(18) . . . . ?
 N00U C029 C03N N00R -0.1(2) . . . . ?
 N00U C029 C03T O00N -165.84(18) . . . . ?
 N00U C029 C03T C01O -47.2(3) . . . . ?
 N00U C029 C03T C054 77.4(2) . . . . ?
 N00V N00H C01I C02G -0.4(2) . . . . ?
 N00V N00H C02D C03A 151.60(18) . . . . ?
 N00V N00H C02D C049 -27.4(3) . . . . ?
 N00V N00X C02G C01I -0.2(2) . . . . ?
 N00V N00X C02G C043 174.65(18) . . . . ?
 N00W C01L C043 C02G 134.34(19) . . . . ?
 N00W C01L C043 C067 -46.8(3) . . . . ?
 N00X C02G C043 C01L 173.56(18) . . . . ?
 N00X C02G C043 C067 -5.4(3) . . . . ?
 N00Y C01C C026 N00D 0.4(2) . . . . ?
 N00Y C01C C04R O013 -169.33(19) . . . . ?
 N00Y C01C C04R C01B -52.8(3) . . . . ?
 N00Y C01C C04R C071 73.7(3) . . . . ?
 O00Z C05J C05M C03X 178.3(2) . . . . ?
 O00Z C05J C06G C062 -178.9(2) . . . . ?
 N010 N00R C03N C029 0.1(2) . . . . ?
 N010 N00R C048 C04H 43.7(3) . . . . ?
 N010 N00R C048 C04N -134.4(2) . . . . ?
 N010 N00U C029 C03N 0.0(2) . . . . ?
 N010 N00U C029 C03T -172.87(18) . . . . ?
 N011 N00D C01A C01E 170.60(18) . . . . ?
 N011 N00D C01A C01P -9.6(3) . . . . ?
 N011 N00D C026 C01C -0.3(2) . . . . ?
 N011 N00Y C01C C026 -0.5(2) . . . . ?
 N011 N00Y C01C C04R -179.38(19) . . . . ?
 C012 N007 C019 C01J 178.69(15) . . . . ?
 C012 N007 C019 C02B -0.1(3) . . . . ?
 C012 C018 C02P C040 -179.34(17) . . . . ?
 C012 C01T C02O C02B -0.6(3) . . . . ?
 O013 C04R C071 C068 -53.2(3) . . . . ?
 C014 N00F N00T N00W 0.3(2) . . . . ?
 C014 N00F C03D C03I 14.3(3) . . . . ?
 C014 N00F C03D C051 -161.59(18) . . . . ?
 C014 C01L C043 C02G -47.7(3) . . . . ?
 C014 C01L C043 C067 131.2(2) . . . . ?
 C015 C017 C028 C02T -0.8(3) . . . . ?
 C015 C01U C03S C05N 48.7(2) . . . . ?
 C015 C01U C03S C069 169.52(17) . . . . ?
 C015 C01U C03S C06D -71.3(2) . . . . ?
 C016 N008 N00J N00K -174.69(15) . . . . ?
 C016 N008 C01Y C01B 173.83(17) . . . . ?
 C016 C01V C03F C034 0.2(3) . . . . ?
 C016 C01V C03F C045 177.48(17) . . . . ?
 C016 C022 C02Z C034 1.0(3) . . . . ?
 C016 C022 C02Z C03V -178.05(17) . . . . ?
 C017 N009 N00L N00P 178.59(14) . . . . ?
 C017 N009 C01G C01O -177.91(16) . . . . ?
 C017 C015 C01U C01Q 0.5(3) . . . . ?
 C017 C015 C01U C03S -179.73(16) . . . . ?
 C017 C028 C02T C01Q -0.2(3) . . . . ?
 C017 C028 C02T C04Y -179.86(17) . . . . ?
 C018 N00C C01F C030 178.80(15) . . . . ?
 C018 N00C C01F C03P -1.0(3) . . . . ?
 C018 C012 C01T C02O -172.18(17) . . . . ?
 C018 C02P C040 C03P 0.1(3) . . . . ?
 C019 N007 C012 C018 172.61(15) . . . . ?
 C019 N007 C012 C01T -4.5(3) . . . . ?
 C019 C01J C01R C035 -178.73(17) . . . . ?
 C019 C01J C033 C04B 179.78(18) . . . . ?
 C019 C02B C02O C01T -3.7(3) . . . . ?
 C01A N00D N011 N00Y -179.50(18) . . . . ?
 C01A N00D C026 C01C 179.19(18) . . . . ?
 C01A C01E C020 C01M 1.8(3) . . . . ?
 C01A C01E C020 C02W -176.83(18) . . . . ?
 C01B C04R C071 C068 -171.0(2) . . . . ?
 C01C N00Y N011 N00D 0.3(2) . . . . ?
 C01C C04R C071 C068 61.5(3) . . . . ?
 C01D C01M C020 C01E -1.4(3) . . . . ?
 C01D C01M C020 C02W 177.32(18) . . . . ?
 C01E C01A C01P C01D -1.1(3) . . . . ?
 C01E C020 C02W C04V 0.3(3) . . . . ?
 C01E C020 C02W C055 120.0(2) . . . . ?
 C01E C020 C02W C05P -120.1(2) . . . . ?
 C01F N00C C018 C012 179.73(15) . . . . ?
 C01F N00C C018 C02P -1.2(3) . . . . ?
 C01F C03P C040 C02P -2.2(3) . . . . ?
 C01G N009 N00L N00P 0.06(19) . . . . ?
 C01G N009 C017 C015 6.3(3) . . . . ?
 C01G N009 C017 C028 -173.63(17) . . . . ?
 C01G C01O C03T O00N -6.7(3) . . . . ?
 C01G C01O C03T C029 -121.9(2) . . . . ?
 C01G C01O C03T C054 113.5(2) . . . . ?
 C01H O001 C038 C05X 167.19(17) . . . . ?
 C01H C021 C027 C023 -0.9(3) . . . . ?
 C01I N00H N00V N00X 0.3(2) . . . . ?
 C01I N00H C02D C03A -23.7(3) . . . . ?
 C01I N00H C02D C049 157.30(19) . . . . ?
 C01I C02G C043 C01L -12.7(3) . . . . ?
 C01I C02G C043 C067 168.3(2) . . . . ?
 C01J C019 C02B C02O -174.60(18) . . . . ?
 C01J C01R C035 C02U -1.0(3) . . . . ?
 C01J C033 C04B C02U -1.1(3) . . . . ?
 C01K N00I C01S C02K 179.64(16) . . . . ?
 C01K N00I C01S C03W -0.8(3) . . . . ?
 C01K C01X C03Y C053 177.4(2) . . . . ?
 C01K C03J C042 C03W 0.7(3) . . . . ?
 C01L C043 C067 C06H 3.2(4) . . . . ?
 C01M C01D C01P C01A 1.6(3) . . . . ?
 C01M C01D C02V C04E -6.4(3) . . . . ?
 C01M C01D C02V C04T 114.2(2) . . . . ?
 C01M C01D C02V C05C -126.4(2) . . . . ?
 C01M C020 C02W C04V -178.32(18) . . . . ?
 C01M C020 C02W C055 -58.6(2) . . . . ?
 C01M C020 C02W C05P 61.2(2) . . . . ?
 C01N C03K C05H C04W 0.3(3) . . . . ?
 C01N C03O C04O C04W -0.2(3) . . . . ?
 C01O C03T C054 C031 -179.67(18) . . . . ?
 C01P C01A C01E C020 -0.6(3) . . . . ?
 C01P C01D C01M C020 -0.3(3) . . . . ?
 C01P C01D C02V C04E 175.66(17) . . . . ?
 C01P C01D C02V C04T -63.7(2) . . . . ?
 C01P C01D C02V C05C 55.6(2) . . . . ?
 C01Q C01U C03S C05N -131.6(2) . . . . ?
 C01Q C01U C03S C069 -10.8(3) . . . . ?
 C01Q C01U C03S C06D 108.4(2) . . . . ?
 C01Q C02T C04Y C063 123.1(2) . . . . ?
 C01Q C02T C04Y C065 -117.4(2) . . . . ?
 C01Q C02T C04Y C06C 2.9(3) . . . . ?
 C01R C01J C033 C04B 0.5(3) . . . . ?
 C01S N00I C01K C01X -179.41(16) . . . . ?
 C01S N00I C01K C03J 1.2(3) . . . . ?
 C01S C02K C03G C03E -176.99(18) . . . . ?
 C01S C02K C04A C04F 176.85(18) . . . . ?
 C01S C03W C042 C03J -0.3(3) . . . . ?
 C01T C012 C018 N00C 136.74(18) . . . . ?
 C01T C012 C018 C02P -42.4(3) . . . . ?
 C01U C015 C017 N009 -179.30(15) . . . . ?
 C01U C015 C017 C028 0.6(3) . . . . ?
 C01U C01Q C02T C028 1.4(3) . . . . ?
 C01U C01Q C02T C04Y -178.96(17) . . . . ?
 C01V C016 C022 C02Z -1.2(3) . . . . ?
 C01V C03F C045 C07Q -115.4(3) . . . . ?
 C01V C03F C045 C07T 129.9(4) . . . . ?
 C01V C03F C045 C07U 2.6(4) . . . . ?
 C01V C03F C045 C5 176.5(11) . . . . ?
 C01V C03F C045 C6 52.7(6) . . . . ?
 C01V C03F C045 C7 -60.6(7) . . . . ?
 C01W N00B C02E C03B -179.90(17) . . . . ?
 C01W N00B C02E C04L 1.7(3) . . . . ?
 C01W C04D C05F C04L 0.5(3) . . . . ?
 C01X N00M C02C C02X -179.45(17) . . . . ?
 C01X N00M C02C C04C 2.4(3) . . . . ?
 C01X C01K C03J C042 179.44(18) . . . . ?
 C01X C03Y C053 C04C 2.1(3) . . . . ?
 C01Y N008 N00J N00K 0.2(2) . . . . ?
 C01Y N008 C016 C01V -23.6(3) . . . . ?
 C01Y N008 C016 C022 159.40(18) . . . . ?
 C01Y C01B C04R O013 21.8(3) . . . . ?
 C01Y C01B C04R C01C -92.4(2) . . . . ?
 C01Y C01B C04R C071 139.7(2) . . . . ?
 C01Z C02L C02R C02J -0.5(3) . . . . ?
 C01Z C02M C032 C02J -0.4(3) . . . . ?
 C021 C01H C02Q C02I 2.8(3) . . . . ?
 C022 C016 C01V C03F 0.6(3) . . . . ?
 C022 C02Z C034 C03F -0.3(3) . . . . ?
 C022 C02Z C03V C04X -59.1(2) . . . . ?
 C022 C02Z C03V C05K 60.1(2) . . . . ?
 C022 C02Z C03V C05O -179.55(18) . . . . ?
 C023 C02I C02Q C01H -1.6(3) . . . . ?
 C024 N00E C02F C023 163.13(16) . . . . ?
 C024 N00E C02N C01W -53.0(2) . . . . ?
 C025 O002 C03Z C05Q -175.87(16) . . . . ?
 C025 C039 C03M C02A -0.1(3) . . . . ?
 C026 N00D N011 N00Y 0.0(2) . . . . ?
 C026 N00D C01A C01E -8.8(3) . . . . ?
 C026 N00D C01A C01P 170.97(18) . . . . ?
 C026 C01C C04R O013 12.0(3) . . . . ?
 C026 C01C C04R C01B 128.5(2) . . . . ?
 C026 C01C C04R C071 -105.0(3) . . . . ?
 C027 C023 C02F N00E 113.6(2) . . . . ?
 C027 C023 C02I C02Q -0.8(3) . . . . ?
 C028 C02T C04Y C063 -57.3(2) . . . . ?
 C028 C02T C04Y C065 62.2(2) . . . . ?
 C028 C02T C04Y C06C -177.49(18) . . . . ?
 C029 N00U N010 N00R 0.1(2) . . . . ?
 C029 C03T C054 C031 55.1(3) . . . . ?
 C02A C02Y C03C C025 0.8(3) . . . . ?
 C02B C019 C01J C01R 140.15(19) . . . . ?
 C02B C019 C01J C033 -39.1(3) . . . . ?
 C02C N00M C01X C01K -179.70(17) . . . . ?
 C02C N00M C01X C03Y -0.7(3) . . . . ?
 C02C C04C C053 C03Y -0.5(3) . . . . ?
 C02D N00H N00V N00X -175.83(17) . . . . ?
 C02D N00H C01I C02G 175.30(17) . . . . ?
 C02D C03A C04M C05R 1.1(3) . . . . ?
 C02D C03A C04M C066 -179.12(19) . . . . ?
 C02D C049 C060 C05R 0.3(3) . . . . ?
 C02D C049 C060 C06W 174.9(4) . . . . ?
 C02D C049 C060 C3 -167.2(7) . . . . ?
 C02E N00B C01W C02N -178.48(16) . . . . ?
 C02E N00B C01W C04D -0.8(3) . . . . ?
 C02E C03B C05Z C06V 175.8(2) . . . . ?
 C02E C04L C05F C04D 0.4(4) . . . . ?
 C02F N00E C024 C037 44.2(2) . . . . ?
 C02F N00E C024 C041 -83.28(18) . . . . ?
 C02F N00E C02N C01W 179.49(15) . . . . ?
 C02F C023 C027 C021 -178.84(17) . . . . ?
 C02F C023 C02I C02Q -179.90(17) . . . . ?
 C02G C043 C067 C06H -177.9(2) . . . . ?
 C02H N00G C030 C01F -64.7(2) . . . . ?
 C02H N00G C03U C01Z 157.16(16) . . . . ?
 C02I C023 C027 C021 2.1(3) . . . . ?
 C02I C023 C02F N00E -67.3(2) . . . . ?
 C02J O006 C079 C07R 178.3(2) . . . . ?
 C02K C01S C03W C042 179.89(18) . . . . ?
 C02K C04A C04F C03H 0.2(3) . . . . ?
 C02L C01Z C02M C032 -0.3(3) . . . . ?
 C02L C01Z C03U N00G 111.9(2) . . . . ?
 C02M C01Z C02L C02R 0.7(3) . . . . ?
 C02M C01Z C03U N00G -71.6(2) . . . . ?
 C02N N00E C024 C037 -82.36(19) . . . . ?
 C02N N00E C024 C041 150.16(15) . . . . ?
 C02N N00E C02F C023 -68.1(2) . . . . ?
 C02N C01W C04D C05F 177.4(2) . . . . ?
 C02Q C01H C021 C027 -1.6(3) . . . . ?
 C02R C02J C032 C02M 0.6(3) . . . . ?
 C02S C052 C057 C059 0.5(4) . . . . ?
 C02S C061 C06I C059 0.0(4) . . . . ?
 C02T C01Q C01U C015 -1.6(3) . . . . ?
 C02T C01Q C01U C03S 178.70(17) . . . . ?
 C02U O00A C05S C05L 69.7(3) . . . . ?
 C02V C01D C01M C020 -178.26(18) . . . . ?
 C02V C01D C01P C01A 179.61(17) . . . . ?
 C02X N00O C03L C046 88.0(2) . . . . ?
 C02X N00O C03L C04U -144.85(16) . . . . ?
 C02X N00O C03R C02A 78.9(2) . . . . ?
 C02X C02C C04C C053 -179.9(2) . . . . ?
 C02Y C02A C03M C039 0.1(3) . . . . ?
 C02Y C02A C03R N00O -92.6(2) . . . . ?
 C02Z C034 C03F C01V -0.3(3) . . . . ?
 C02Z C034 C03F C045 -177.66(18) . . . . ?
 C030 N00G C02H C036 147.63(15) . . . . ?
 C030 N00G C02H C03Q -86.73(19) . . . . ?
 C030 N00G C03U C01Z -74.3(2) . . . . ?
 C030 C01F C03P C040 -177.10(18) . . . . ?
 C031 C047 C05W C06A 0.2(3) . . . . ?
 C031 C04S C05Y C06A -0.6(4) . . . . ?
 C032 C02J C02R C02L -0.2(3) . . . . ?
 C033 C01J C01R C035 0.5(3) . . . . ?
 C034 C02Z C03V C04X 121.9(2) . . . . ?
 C034 C02Z C03V C05K -118.9(2) . . . . ?
 C034 C02Z C03V C05O 1.4(3) . . . . ?
 C034 C03F C045 C07Q 61.8(3) . . . . ?
 C034 C03F C045 C07T -52.9(4) . . . . ?
 C034 C03F C045 C07U 179.9(3) . . . . ?
 C034 C03F C045 C5 -6.3(11) . . . . ?
 C034 C03F C045 C6 -130.0(6) . . . . ?
 C034 C03F C045 C7 116.6(7) . . . . ?
 C035 C02U C04B C033 0.6(3) . . . . ?
 C036 C02H C03Q O004 179.41(16) . . . . ?
 C036 C02S C052 C057 177.6(2) . . . . ?
 C036 C02S C061 C06I -177.9(2) . . . . ?
 C037 C01N C03K C05H 175.84(19) . . . . ?
 C037 C01N C03O C04O -175.86(18) . . . . ?
 C037 C024 C041 O003 179.09(15) . . . . ?
 C038 O001 C01H C021 175.58(16) . . . . ?
 C038 O001 C01H C02Q -4.6(3) . . . . ?
 C039 C025 C03C C02Y -0.8(3) . . . . ?
 C03A C02D C049 C060 0.0(3) . . . . ?
 C03A C04M C05R C060 -0.8(3) . . . . ?
 C03A C04M C066 C06T -1.3(3) . . . . ?
 C03A C04M C066 C075 -122.7(2) . . . . ?
 C03A C04M C066 C076 118.6(2) . . . . ?
 C03B N00Q C044 C04G -178.44(17) . . . . ?
 C03B N00Q C044 C06K 0.4(3) . . . . ?
 C03B C02E C04L C05F -179.9(2) . . . . ?
 C03B C05Z C06V C06K 0.1(4) . . . . ?
 C03C C025 C039 C03M 0.4(3) . . . . ?
 C03D N00F N00T N00W -173.65(16) . . . . ?
 C03D N00F C014 C01L 172.01(17) . . . . ?
 C03D C03I C04J C05I -0.5(3) . . . . ?
 C03D C03I C04J C06F 179.29(18) . . . . ?
 C03D C051 C05E C05I 1.4(3) . . . . ?
 C03D C051 C05E C072 -174.91(19) . . . . ?
 C03E C03H C04F C04A 0.2(3) . . . . ?
 C03G C02K C04A C04F -0.4(3) . . . . ?
 C03G C03E C03H O005 -178.81(18) . . . . ?
 C03G C03E C03H C04F -0.3(3) . . . . ?
 C03H O005 C058 C050 69.6(2) . . . . ?
 C03H C03E C03G C02K 0.0(3) . . . . ?
 C03I C03D C051 C05E -1.6(3) . . . . ?
 C03I C04J C05I C05E 0.4(3) . . . . ?
 C03I C04J C06F C06E -3.0(3) . . . . ?
 C03I C04J C06F C077 117.1(2) . . . . ?
 C03I C04J C06F C07E -123.6(2) . . . . ?
 C03J C01K C01X N00M -136.75(19) . . . . ?
 C03J C01K C01X C03Y 44.2(3) . . . . ?
 C03K C01N C037 C024 -96.1(2) . . . . ?
 C03K C01N C03O C04O 1.4(3) . . . . ?
 C03L N00O C02X C02C 56.4(2) . . . . ?
 C03L N00O C03R C02A -148.14(18) . . . . ?
 C03L C046 C04I C05D -84.3(2) . . . . ?
 C03L C046 C04I C05U 96.2(2) . . . . ?
 C03M C02A C02Y C03C -0.5(3) . . . . ?
 C03M C02A C03R N00O 91.0(2) . . . . ?
 C03N N00R N010 N00U -0.1(2) . . . . ?
 C03N N00R C048 C04H -145.6(2) . . . . ?
 C03N N00R C048 C04N 36.3(3) . . . . ?
 C03N C029 C03T O00N 22.6(3) . . . . ?
 C03N C029 C03T C01O 141.2(2) . . . . ?
 C03N C029 C03T C054 -94.2(2) . . . . ?
 C03O C01N C037 C024 81.2(2) . . . . ?
 C03O C01N C03K C05H -1.5(3) . . . . ?
 C03O C04O C04W C05H -1.1(3) . . . . ?
 C03P C01F C030 N00G 102.0(2) . . . . ?
 C03Q C02H C036 C02S 56.9(2) . . . . ?
 C03R N00O C02X C02C -171.63(16) . . . . ?
 C03R N00O C03L C046 -42.3(2) . . . . ?
 C03R N00O C03L C04U 84.89(19) . . . . ?
 C03R C02A C02Y C03C -176.90(17) . . . . ?
 C03R C02A C03M C039 176.59(17) . . . . ?
 C03T C029 C03N N00R 172.65(18) . . . . ?
 C03U N00G C02H C036 -85.64(19) . . . . ?
 C03U N00G C02H C03Q 40.0(2) . . . . ?
 C03U N00G C030 C01F 167.59(15) . . . . ?
 C03U C01Z C02L C02R 177.37(17) . . . . ?
 C03U C01Z C02M C032 -176.98(17) . . . . ?
 C03V C02Z C034 C03F 178.75(18) . . . . ?
 C03W C01S C02K C03G -149.95(19) . . . . ?
 C03W C01S C02K C04A 32.8(3) . . . . ?
 C03X C04G C062 C06G 2.5(3) . . . . ?
 C03Z O002 C025 C039 2.5(3) . . . . ?
 C03Z O002 C025 C03C -176.70(16) . . . . ?
 C041 C024 C037 C01N -72.5(2) . . . . ?
 C043 C067 C06H C06X 51.4(4) . . . . ?
 C043 C067 C06H C070 -132.7(3) . . . . ?
 C044 N00Q C03B C02E -176.14(17) . . . . ?
 C044 N00Q C03B C05Z 2.0(3) . . . . ?
 C044 C04G C062 C06G -175.3(2) . . . . ?
 C044 C06K C06V C05Z 2.2(4) . . . . ?
 C046 C03L C04U O00S 169.96(18) . . . . ?
 C046 C04I C05D C06B 178.5(2) . . . . ?
 C046 C04I C05U C06O -178.4(2) . . . . ?
 C047 C031 C04S C05Y 1.5(3) . . . . ?
 C047 C031 C054 C03T -82.5(2) . . . . ?
 C047 C05W C06A C05Y 0.7(4) . . . . ?
 C048 N00R N010 N00U 172.05(17) . . . . ?
 C048 N00R C03N C029 -171.38(18) . . . . ?
 C048 C04H C04Q C05B -1.1(3) . . . . ?
 C048 C04H C04Q C05T 177.9(2) . . . . ?
 C049 C02D C03A C04M -0.8(3) . . . . ?
 C049 C060 C06W C07S 0.5(8) . . . . ?
 C049 C060 C06W C07V 119.9(5) . . . . ?
 C049 C060 C06W C07W -122.7(5) . . . . ?
 C049 C060 C3 C1 48.2(10) . . . . ?
 C049 C060 C3 C2 172.8(7) . . . . ?
 C049 C060 C3 C4 -69.1(12) . . . . ?
 C04A C02K C03G C03E 0.3(3) . . . . ?
 C04B C02U C035 C01R 0.4(3) . . . . ?
 C04C C02C C02X N00O -118.7(2) . . . . ?
 C04D C01W C02N N00E 111.6(2) . . . . ?
 C04G C03X C05M C05J 0.6(3) . . . . ?
 C04G C044 C06K C06V 176.2(2) . . . . ?
 C04G C062 C06G C05J -0.1(4) . . . . ?
 C04H C048 C04N C04K 1.1(3) . . . . ?
 C04H C04Q C05B C04K 0.7(3) . . . . ?
 C04H C04Q C05T C06N -61.0(3) . . . . ?
 C04H C04Q C05T C074 57.5(3) . . . . ?
 C04H C04Q C05T C07H 179.7(2) . . . . ?
 C04I C05D C06B C06J 0.7(4) . . . . ?
 C04I C05U C06O C06J -1.0(4) . . . . ?
 C04L C02E C03B N00Q 136.7(2) . . . . ?
 C04L C02E C03B C05Z -41.5(3) . . . . ?
 C04M C05R C060 C049 0.1(4) . . . . ?
 C04M C05R C060 C06W -174.0(4) . . . . ?
 C04M C05R C060 C3 169.1(7) . . . . ?
 C04N C048 C04H C04Q 0.2(3) . . . . ?
 C04N C04K C05B C04Q 0.6(3) . . . . ?
 C04N C04K C05G C06P -1.9(3) . . . . ?
 C04N C04K C05G C078 118.5(2) . . . . ?
 C04N C04K C05G C07B -121.4(3) . . . . ?
 C04O C04W C05H C03K 1.1(3) . . . . ?
 C04P C05V C05X C038 63.2(3) . . . . ?
 C04P C064 C06L C06Q -178.7(2) . . . . ?
 C04R C01B C01Y N008 -174.22(18) . . . . ?
 C04R C01C C026 N00D 179.32(18) . . . . ?
 C04S C031 C047 C05W -1.3(3) . . . . ?
 C04S C031 C054 C03T 98.6(2) . . . . ?
 C04S C05Y C06A C05W -0.5(4) . . . . ?
 C04U C03L C046 C04I 52.5(2) . . . . ?
 C04Z C05A C05Q C03Z 68.4(3) . . . . ?
 C051 C03D C03I C04J 1.1(3) . . . . ?
 C051 C05E C05I C04J -0.8(3) . . . . ?
 C051 C05E C072 C073 63.6(3) . . . . ?
 C051 C05E C072 C07L -176.1(2) . . . . ?
 C051 C05E C072 C07P -54.5(3) . . . . ?
 C052 C02S C036 C02H -106.1(2) . . . . ?
 C052 C02S C061 C06I 0.9(4) . . . . ?
 C052 C057 C059 C06I 0.4(4) . . . . ?
 C054 C031 C047 C05W 179.83(19) . . . . ?
 C054 C031 C04S C05Y -179.7(2) . . . . ?
 C056 C04Z C05A C05Q -174.66(18) . . . . ?
 C056 C050 C058 O005 58.3(3) . . . . ?
 C057 C059 C06I C061 -0.6(4) . . . . ?
 C058 O005 C03H C03E -156.80(18) . . . . ?
 C058 O005 C03H C04F 24.8(3) . . . . ?
 C058 C050 C056 C04Z -176.78(18) . . . . ?
 C05A C04Z C056 C050 175.99(18) . . . . ?
 C05B C04K C04N C048 -1.5(3) . . . . ?
 C05B C04K C05G C06P 179.4(2) . . . . ?
 C05B C04K C05G C078 -60.2(3) . . . . ?
 C05B C04K C05G C07B 60.0(3) . . . . ?
 C05B C04Q C05T C06N 117.9(2) . . . . ?
 C05B C04Q C05T C074 -123.6(3) . . . . ?
 C05B C04Q C05T C07H -1.3(4) . . . . ?
 C05D C04I C05U C06O 2.1(3) . . . . ?
 C05D C06B C06J C06O 0.5(4) . . . . ?
 C05G C04K C04N C048 179.8(2) . . . . ?
 C05G C04K C05B C04Q 179.4(2) . . . . ?
 C05I C04J C06F C06E 176.8(2) . . . . ?
 C05I C04J C06F C077 -63.1(3) . . . . ?
 C05I C04J C06F C07E 56.1(3) . . . . ?
 C05I C05E C072 C073 -112.6(3) . . . . ?
 C05I C05E C072 C07L 7.8(3) . . . . ?
 C05I C05E C072 C07P 129.4(3) . . . . ?
 C05J O00Z C06Q C06L 73.9(3) . . . . ?
 C05L C06Y C07I C07M 159.5(3) . . . . ?
 C05M C03X C04G C044 175.07(19) . . . . ?
 C05M C03X C04G C062 -2.8(3) . . . . ?
 C05M C05J C06G C062 -2.2(4) . . . . ?
 C05R C04M C066 C06T 178.4(2) . . . . ?
 C05R C04M C066 C075 57.0(3) . . . . ?
 C05R C04M C066 C076 -61.7(3) . . . . ?
 C05R C060 C06W C07S 174.7(4) . . . . ?
 C05R C060 C06W C07V -65.9(8) . . . . ?
 C05R C060 C06W C07W 51.4(6) . . . . ?
 C05R C060 C3 C1 -119.7(8) . . . . ?
 C05R C060 C3 C2 4.9(12) . . . . ?
 C05R C060 C3 C4 122.9(8) . . . . ?
 C05S O00A C02U C035 15.0(3) . . . . ?
 C05S O00A C02U C04B -166.67(19) . . . . ?
 C05S C05L C06Y C07I -177.0(2) . . . . ?
 C05T C04Q C05B C04K -178.3(2) . . . . ?
 C05U C04I C05D C06B -1.9(3) . . . . ?
 C05V C04P C064 C06L -175.47(19) . . . . ?
 C061 C02S C036 C02H 72.5(2) . . . . ?
 C061 C02S C052 C057 -1.1(3) . . . . ?
 C064 C04P C05V C05X 67.6(3) . . . . ?
 C064 C06L C06Q O00Z -169.5(2) . . . . ?
 C066 C04M C05R C060 179.5(2) . . . . ?
 C067 C06H C06X C07D 177.0(2) . . . . ?
 C067 C06H C070 C07A -177.6(2) . . . . ?
 C068 C06M C06U C06R 0.6(4) . . . . ?
 C068 C06S C06Z C06R -1.8(4) . . . . ?
 C06B C06J C06O C05U -0.4(4) . . . . ?
 C06F C04J C05I C05E -179.4(2) . . . . ?
 C06G C05J C05M C03X 2.0(3) . . . . ?
 C06H C06X C07D C07C 0.0(4) . . . . ?
 C06H C070 C07A C07C 0.8(4) . . . . ?
 C06K C044 C04G C03X 162.7(2) . . . . ?
 C06K C044 C04G C062 -19.6(3) . . . . ?
 C06M C068 C06S C06Z 1.8(4) . . . . ?
 C06M C068 C071 C04R 96.6(3) . . . . ?
 C06Q O00Z C05J C05M 27.0(3) . . . . ?
 C06Q O00Z C05J C06G -156.6(2) . . . . ?
 C06S C068 C06M C06U -1.2(4) . . . . ?
 C06S C068 C071 C04R -83.9(3) . . . . ?
 C06U C06R C06Z C06S 1.1(4) . . . . ?
 C06X C06H C070 C07A -1.5(4) . . . . ?
 C06Y C05L C05S O00A 50.8(3) . . . . ?
 C06Y C07I C07M C07R -170.9(4) . . . . ?
 C06Z C06R C06U C06M -0.5(4) . . . . ?
 C070 C06H C06X C07D 1.1(4) . . . . ?
 C070 C07A C07C C07D 0.4(4) . . . . ?
 C071 C068 C06M C06U 178.3(3) . . . . ?
 C071 C068 C06S C06Z -177.7(3) . . . . ?
 C072 C05E C05I C04J 175.3(2) . . . . ?
 C079 O006 C02J C02R 2.0(3) . . . . ?
 C079 O006 C02J C032 -178.13(19) . . . . ?
 C07A C07C C07D C06X -0.8(4) . . . . ?
 C07F C07G C07O C07K 173.6(3) . . . . ?
 C07G C07F C07J C07N 171.8(3) . . . . ?
 C07I C07M C07R C079 64.8(6) . . . . ?
 C07J C07F C07G C07O 173.1(3) . . . . ?
 C07X C07Y C07Z C080 177.4(5) . . . . ?
 C07Y C07X C081 C082 72.2(7) . . . . ?
 C081 C07X C07Y C07Z 174.6(6) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 165 electrons were 
found in a volume of 1271Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1.667[C6H14] per Asymmetric Unit 
which account for 167 electrons 
per unit cell.
;
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.042 0.242 0.504 7.3 0.0 ?
 2 -0.042 0.758 0.496 7.3 0.0 ?
 3 0.111 0.267 0.298 14.8 0.0 ?
 4 0.158 -0.077 0.899 20.9 0.0 ?
 5 0.500 0.000 0.000 1061.4 164.9 '4 C6H14'
 6 0.379 0.173 0.573 23.3 0.0 ?
 7 0.469 0.617 0.596 46.4 0.0 ?
 8 0.531 0.383 0.404 46.4 0.0 ?
 9 0.621 0.827 0.427 23.3 0.0 ?
 10 0.842 0.077 0.101 20.9 0.0 ?
 11 0.889 0.733 0.702 14.8 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_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-5-30-2
_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  1.686
_oxdiff_exptl_absorpt_empirical_full_min  0.619

# start Validation Reply Form
_vrf_PLAT097_SE_S36
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.87 eA-3  
RESPONSE: Arises from unmodelled minor disorder of macrocycle linker.
;
_vrf_PLAT417_SE_S36
;
PROBLEM: Short Inter D-H..H-D       H00N     ..H00S     .       1.96 Ang.  
RESPONSE: Arises from intra- and inter-molecular H-bonded hydroxy groups 
of a single rotaxane of the structure which are geometrically close.
;
# end Validation Reply Form
