#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:42:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059534
loop_
_publ_author_name
'Salami, Fatemeh'
'Zhao, Yuming'
_publ_section_title
;
 Synthesis and characterization of bis(dithiafulvenyl)-substituted
 fluorenones and fluorenylidene-1,3-dithioles
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9179
_journal_page_last               9189
_journal_paper_doi               10.1039/D0NJ01495H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C37 H28 O S8'
_chemical_formula_sum            'C37 H28 O S8'
_chemical_formula_weight         745.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.0250(10)
_cell_angle_beta                 99.0750(10)
_cell_angle_gamma                97.7900(10)
_cell_formula_units_Z            6
_cell_length_a                   12.8667(2)
_cell_length_b                   19.3354(3)
_cell_length_c                   20.7609(3)
_cell_measurement_reflns_used    28692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.3110
_cell_measurement_theta_min      2.1820
_cell_volume                     4968.67(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 120.00   0.50    8.00    --   47.82  79.00 -34.00  192
  2  ω     84.00 178.00   0.50   64.65    --  107.75  79.00 -34.00  188
  3  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  30.00  166
  4  ω     95.00 178.00   0.50   64.65    --  107.75  45.00-120.00  166
  5  ω     95.00 178.00   0.50   64.65    --  107.75  45.00 -60.00  166
  6  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  60.00  166
  7  ω     95.00 178.00   0.50   64.65    --  107.75  45.00 150.00  166
  8  ω     95.00 178.00   0.50   64.65    --  107.75  30.00 120.00  166
  9  ω     95.00 178.00   0.50   64.65    --  107.75  30.00  90.00  166
 10  ω     91.00 178.00   0.50   64.65    --  107.75  61.00 -90.00  174
 11  ω     95.00 178.00   0.50   64.65    --  107.75  30.00-150.00  166
 12  ω     35.00 132.00   0.50   64.65    --  107.75 -79.00-158.00  194
 13  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00 -30.00  142
 14  ω     35.00  79.00   0.50   64.65    --  107.75 -61.00-150.00   88
 15  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00-180.00  142
 16  ω     35.00  79.00   0.50   64.65    --  107.75 -61.00 -30.00   88
 17  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00 -60.00  142
 18  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00  90.00  142
 19  ω     35.00 106.00   0.50   64.65    --  107.75 -98.00 175.01  142
 20  ω     35.00 112.00   0.50   64.65    --  107.75-125.00 150.00  154
 21  ω     35.00 107.00   0.50   64.65    --  107.75-104.00  44.80  144
 22  ω     35.00 106.00   0.50   64.65    --  107.75 -94.00  60.00  142
 23  ω    -24.00  72.00   0.50    8.00    --   47.82 -79.00-158.00  192
 24  ω    -25.00  48.00   0.50    8.00    --   47.82 -37.00-150.00  146
 25  ω    -71.00  25.00   0.50    8.00    --  -47.82  79.00 -34.00  192
 26  ω    -16.00  28.00   0.50    8.00    --  -47.82  19.00  90.00   88
 27  ω    -43.00 -14.00   0.50   64.65    --  -86.25  45.00 150.00   58
 28  ω   -110.00 -13.00   0.50   64.65    --  -86.25  79.00 -34.00  194
 29  ω   -119.00 -33.00   0.50    8.00    --  -47.82 -57.00-150.00  172
 30  ω   -119.00 -24.00   0.50    8.00    --  -47.82 -79.00-158.00  190
 31  ω   -119.00 -73.00   0.50    8.00    --  -47.82-125.00 -60.00   92
 32  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00 -60.00  188
 33  ω   -119.00 -35.00   0.50    8.00    --  -47.82 -49.00  94.76  168
 34  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00   0.00  188
 35  ω   -119.00 -25.00   0.50    8.00    --  -47.82 -77.00 120.00  188
 36  ω   -119.00 -33.00   0.50    8.00    --  -47.82 -57.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0395654000
_diffrn_orient_matrix_UB_12      -0.0765677000
_diffrn_orient_matrix_UB_13      0.0077615000
_diffrn_orient_matrix_UB_21      0.0817421000
_diffrn_orient_matrix_UB_22      0.0103371000
_diffrn_orient_matrix_UB_23      0.0649057000
_diffrn_orient_matrix_UB_31      -0.0828405000
_diffrn_orient_matrix_UB_32      0.0268248000
_diffrn_orient_matrix_UB_33      0.0395945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.425
_diffrn_reflns_theta_min         2.192
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20586
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0743
_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)+(0.0996P)²+7.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15432
_reflns_number_total             20586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01495h2.cif
_cod_data_source_block           2-7-me-2-d_3
_cod_depositor_comments
;Adding full bibliography for 7059533--7059535.cif.

 Adding full bibliography for 7059533--7059535.cif.
;
_cod_original_cell_volume        4968.66(13)
_cod_database_code               7059534
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C37H28OS8
_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.
;
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.420
_diffrn_oxdiff_digest_frames
;
0114fa9b19df8bab7c0c336653d2555dbd0002532dc
;
_diffrn_oxdiff_digest_hkl
;
018c6efd305ffd80ccea5025694fd3e9a0c4a9
;
_reflns_odcompleteness_completeness 99.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C36-S7A
 1.8 with sigma of 0.02
 C34-S7 \\sim C34-S7A
 with sigma of 0.02
 S8-C35 \\sim S8A-C35
 with sigma of 0.02
 S8-C37 \\sim S8A-C37
 with sigma of 0.02
 S11-C59 \\sim S11A-C59
 with sigma of 0.02
 S11-C61 \\sim S11A-C61
 with sigma of 0.02
 S14-C70 \\sim S14A-C70
 with sigma of 0.02
 S14-C72 \\sim S14A-C72
 with sigma of 0.02
 S16-C72 \\sim S16A-C72
 with sigma of 0.02
 S16-C74 \\sim S16A-C74
 with sigma of 0.02
 S19-C96 \\sim S19A-C96
 with sigma of 0.02
 S19-C98 \\sim S19A-C98
 with sigma of 0.02
 S9-C58 \\sim S9A-C58
 with sigma of 0.02
 S9-C59 \\sim S9A-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S7) = Uanis(S7A)
Uanis(S8) = Uanis(S8A)
Uanis(S11) = Uanis(S11A)
Uanis(S14) = Uanis(S14A)
Uanis(S16) = Uanis(S16A)
Uanis(S19) = Uanis(S19A)
Uanis(S20) = Uanis(S20A)
Uanis(C36) = Uanis(C36A)
Uanis(S9) = Uanis(S9A)
Uanis(S4A) = Uanis(C25)
Uanis(C25A) = Uanis(C25)
4. Others
 Sof(S15A)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(1)
 Sof(S15)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(1)
 Sof(S12A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(S12)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C1A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(3)
 Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=FVAR(3)
 Sof(S16A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(S16)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(4)
 Sof(S8A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(5)
 Sof(S8)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(5)
 Sof(S7A)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(6)
 Sof(S7)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=FVAR(6)
 Sof(S19A)=Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(7)
 Sof(S19)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(7)
 Sof(S20A)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(8)
 Sof(S20)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(8)
 Sof(S14A)=1-FVAR(9)
 Sof(S14)=FVAR(9)
 Sof(S11A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(10)
 Sof(S11)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(10)
 Sof(S4A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(11)
 Sof(S4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(11)
 Sof(S9A)=1-FVAR(12)
 Sof(S9)=FVAR(12)
5.a Riding coordinates:
 C98(H98D,H98E,H98F)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C40(H40), C42(H42), C43(H43), C46(H46), C47(H47), C49(H49), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C64(H64), C65(H65), C67(H67), C68(H68),
  C69(H69), C77(H77), C79(H79), C80(H80), C83(H83), C84(H84), C86(H86),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C101(H101), C102(H102),
 C104(H104), C105(H105), C106(H106)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C36(H36A,H36B,
 H36C), C36A(H36D,H36E,H36F), C37(H37A,H37B,H37C), C37(H37D,H37E,H37F),
 C61(H61A,H61B,H61C), C61(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62A(H62D,H62E,
 H62F), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C74(H74A,H74B,H74C),
 C74(H74D,H74E,H74F), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C99A(H99D,H99E,
 H99F), C110(H11D,H11E,H11F), C1A(H11A,H11B,H11C), C111(H11G,H11H,H11I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.757
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.47128(10) 0.82094(6) -0.36971(5) 0.0578(3) Uani 1 1 d . . . . .
S2 S 0.68982(9) 0.83885(5) -0.29566(6) 0.0576(3) Uani 1 1 d . . . . .
S3 S 0.52243(13) 0.92597(7) -0.45608(7) 0.0786(4) Uani 1 1 d . . . . .
S4 S 0.7659(3) 0.93796(17) -0.3868(2) 0.0800(9) Uani 0.649(7) 1 d . U P A 1
S4A S 0.7857(4) 0.9548(4) -0.3541(5) 0.0746(13) Uani 0.351(7) 1 d . . P A 2
S5 S 0.93035(9) 0.26194(6) 0.46251(7) 0.0677(3) Uani 1 1 d . . . . .
S6 S 0.74582(10) 0.22471(6) 0.52456(6) 0.0637(3) Uani 1 1 d . . . . .
S7 S 1.0160(5) 0.1247(4) 0.4694(4) 0.0929(8) Uani 0.288(3) 1 d D . P B 1
S7A S 1.05534(17) 0.16259(14) 0.52924(15) 0.0929(8) Uani 0.712(3) 1 d D . P B 2
S8 S 0.8406(2) 0.11252(16) 0.5883(2) 0.0810(9) Uani 0.684(5) 1 d D . P C 1
S8A S 0.8196(6) 0.0879(3) 0.5539(4) 0.0810(9) Uani 0.316(5) 1 d D . P C 2
O1 O 0.5225(2) 0.51809(14) 0.08214(13) 0.0469(6) Uani 1 1 d . . . . .
C1 C 0.6152(3) 0.5471(2) 0.09553(18) 0.0431(8) Uani 1 1 d . . . . .
C2 C 0.6696(3) 0.59817(19) 0.05957(18) 0.0416(8) Uani 1 1 d . . . . .
C3 C 0.6291(3) 0.62183(19) 0.00362(18) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.556127 0.607202 -0.016389 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6960(3) 0.66792(19) -0.02420(18) 0.0428(8) Uani 1 1 d . . . . .
C5 C 0.8028(3) 0.6883(2) 0.0076(2) 0.0471(8) Uani 1 1 d . . . . .
H5 H 0.848617 0.720120 -0.010076 0.057 Uiso 1 1 calc R . . . .
C6 C 0.8443(3) 0.6636(2) 0.06447(19) 0.0458(8) Uani 1 1 d . . . . .
H6 H 0.917106 0.678301 0.084918 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7780(3) 0.61738(19) 0.09044(18) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.7965(3) 0.57921(19) 0.14654(18) 0.0408(7) Uani 1 1 d . . . . .
C9 C 0.8869(3) 0.5752(2) 0.19063(19) 0.0454(8) Uani 1 1 d . . . . .
H9 H 0.953695 0.602226 0.189153 0.055 Uiso 1 1 calc R . . . .
C10 C 0.8791(3) 0.5315(2) 0.23688(19) 0.0457(8) Uani 1 1 d . . . . .
H10 H 0.941669 0.529330 0.267116 0.055 Uiso 1 1 calc R . . . .
C11 C 0.7829(3) 0.49028(19) 0.24118(18) 0.0412(7) Uani 1 1 d . . . . .
C12 C 0.6914(3) 0.49412(19) 0.19564(18) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.624609 0.466891 0.196580 0.050 Uiso 1 1 calc R . . . .
C13 C 0.6998(3) 0.53754(19) 0.14992(18) 0.0412(7) Uani 1 1 d . . . . .
C14 C 0.6526(3) 0.69300(19) -0.08518(19) 0.0446(8) Uani 1 1 d . . . . .
C15 C 0.5437(3) 0.6939(2) -0.1024(2) 0.0539(9) Uani 1 1 d . . . . .
H15 H 0.497225 0.678554 -0.074308 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5019(3) 0.7164(2) -0.1589(2) 0.0548(10) Uani 1 1 d . . . . .
H16 H 0.427165 0.715755 -0.169135 0.066 Uiso 1 1 calc R . . . .
C17 C 0.5665(3) 0.7403(2) -0.20190(19) 0.0465(8) Uani 1 1 d . . . . .
C18 C 0.6754(3) 0.7386(2) -0.1856(2) 0.0491(9) Uani 1 1 d . . . . .
H18 H 0.721577 0.753678 -0.213952 0.059 Uiso 1 1 calc R . . . .
C19 C 0.7172(3) 0.7155(2) -0.1287(2) 0.0481(8) Uani 1 1 d . . . . .
H19 H 0.791669 0.714820 -0.118981 0.058 Uiso 1 1 calc R . . . .
C20 C 0.5142(3) 0.7643(2) -0.2597(2) 0.0502(9) Uani 1 1 d . . . . .
H20 H 0.438831 0.750840 -0.269736 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5551(3) 0.8024(2) -0.3009(2) 0.0511(9) Uani 1 1 d . . . . .
C22 C 0.5646(4) 0.8839(2) -0.3899(2) 0.0635(12) Uani 1 1 d . . . . .
C23 C 0.6639(4) 0.8915(2) -0.3573(3) 0.0675(13) Uani 1 1 d . . . . .
C24 C 0.4130(6) 0.9622(3) -0.4285(3) 0.0907(19) Uani 1 1 d . . . . .
H24A H 0.382898 0.989538 -0.460599 0.136 Uiso 1 1 calc GR . . . .
H24B H 0.438162 0.993341 -0.385181 0.136 Uiso 1 1 calc GR . . . .
H24C H 0.358124 0.923507 -0.424440 0.136 Uiso 1 1 calc GR . . . .
C25 C 0.8571(6) 0.9705(5) -0.3129(5) 0.0746(13) Uani 0.649(7) 1 d . . P A 1
H25A H 0.921771 0.996803 -0.322501 0.112 Uiso 0.649(7) 1 calc GR . P A 1
H25B H 0.875479 0.930726 -0.291832 0.112 Uiso 0.649(7) 1 calc GR . P A 1
H25C H 0.825175 1.002164 -0.282921 0.112 Uiso 0.649(7) 1 calc GR . P A 1
C25A C 0.8277(12) 1.0001(9) -0.2758(9) 0.0746(13) Uani 0.351(7) 1 d . . P A 2
H25D H 0.875719 1.043830 -0.276205 0.112 Uiso 0.351(7) 1 calc GR . P A 2
H25E H 0.865773 0.970690 -0.248957 0.112 Uiso 0.351(7) 1 calc GR . P A 2
H25F H 0.766032 1.011934 -0.256624 0.112 Uiso 0.351(7) 1 calc GR . P A 2
C26 C 0.7760(3) 0.44435(19) 0.29131(19) 0.0431(8) Uani 1 1 d . . . . .
C27 C 0.8654(3) 0.4223(2) 0.3247(2) 0.0463(8) Uani 1 1 d . . . . .
H27 H 0.933427 0.436730 0.314302 0.056 Uiso 1 1 calc R . . . .
C28 C 0.8576(3) 0.3800(2) 0.3726(2) 0.0492(9) Uani 1 1 d . . . . .
H28 H 0.919945 0.365417 0.393555 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7592(3) 0.35853(19) 0.39036(19) 0.0459(8) Uani 1 1 d . . . . .
C30 C 0.6701(3) 0.3812(2) 0.3567(2) 0.0469(8) Uani 1 1 d . . . . .
H30 H 0.602154 0.367753 0.367551 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6776(3) 0.4219(2) 0.30874(19) 0.0448(8) Uani 1 1 d . . . . .
H31 H 0.614871 0.435283 0.286853 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7391(3) 0.3154(2) 0.4395(2) 0.0506(9) Uani 1 1 d . . . . .
H32 H 0.671404 0.315793 0.452185 0.061 Uiso 1 1 calc R . . . .
C33 C 0.8007(3) 0.2748(2) 0.4702(2) 0.0521(9) Uani 1 1 d . . . . .
C34 C 0.9343(5) 0.1939(3) 0.5094(4) 0.101(2) Uani 1 1 d D . . . .
C35 C 0.8490(4) 0.1770(3) 0.5373(3) 0.0811(17) Uani 1 1 d D . . . .
C36 C 1.0215(11) 0.0877(7) 0.4721(7) 0.154(5) Uani 0.712(3) 1 d D U P B 2
H36A H 0.999342 0.099538 0.428374 0.231 Uiso 0.712(3) 1 calc GR . P B 2
H36B H 0.962340 0.057023 0.483283 0.231 Uiso 0.712(3) 1 calc GR . P B 2
H36C H 1.082917 0.062883 0.471466 0.231 Uiso 0.712(3) 1 calc GR . P B 2
C36A C 1.095(3) 0.139(2) 0.5505(18) 0.154(5) Uani 0.288(3) 1 d . . P B 1
H36D H 1.147895 0.106895 0.551229 0.231 Uiso 0.288(3) 1 calc GR . P B 1
H36E H 1.049378 0.130276 0.582671 0.231 Uiso 0.288(3) 1 calc GR . P B 1
H36F H 1.132583 0.188419 0.562098 0.231 Uiso 0.288(3) 1 calc GR . P B 1
C37 C 0.7228(5) 0.1214(3) 0.6182(4) 0.097(2) Uani 1 1 d D . . . .
H37A H 0.666945 0.125686 0.581790 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37B H 0.735054 0.163899 0.652773 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37C H 0.700363 0.079454 0.636864 0.145 Uiso 0.684(5) 1 calc GR . P C 1
H37D H 0.759049 0.165666 0.647536 0.145 Uiso 0.316(5) 1 calc GR . P C 2
H37E H 0.707320 0.084955 0.644860 0.145 Uiso 0.316(5) 1 calc GR . P C 2
H37F H 0.655977 0.129438 0.592881 0.145 Uiso 0.316(5) 1 calc GR . P C 2
S9 S 0.39401(12) 0.81837(8) -0.03607(7) 0.0646(4) Uani 0.930(3) 1 d D . P D 1
S9A S 0.4161(14) 0.8581(11) -0.0056(9) 0.0646(4) Uani 0.070(3) 1 d D . P D 2
S10 S 0.61514(12) 0.84972(7) 0.03880(6) 0.0749(4) Uani 1 1 d . . . . .
S11 S 0.4399(2) 0.90728(10) -0.13771(8) 0.1129(9) Uani 0.916(3) 1 d D . P D 1
S11A S 0.4732(14) 0.9578(9) -0.0949(9) 0.1129(9) Uani 0.084(3) 1 d D . P D 2
S12 S 0.6690(3) 0.96379(16) -0.04000(12) 0.0524(10) Uani 0.469(7) 1 d . . P E 1
S12A S 0.7137(4) 0.9345(2) -0.0547(2) 0.0929(14) Uani 0.531(7) 1 d . . P E 2
S13 S 0.95355(9) 0.23525(7) 0.75854(6) 0.0621(3) Uani 1 1 d . . . . .
S14 S 0.8037(2) 0.22881(16) 0.85060(13) 0.0638(6) Uani 0.676(5) 1 d D . P F 1
S14A S 0.7799(5) 0.1953(3) 0.8312(3) 0.0638(6) Uani 0.324(5) 1 d D . P F 2
S15 S 1.04847(15) 0.11323(10) 0.78509(10) 0.0645(6) Uani 0.653(4) 1 d . . P G 1
S15A S 1.1053(3) 0.1581(2) 0.8485(2) 0.0567(11) Uani 0.347(4) 1 d . . P G 2
S16 S 0.87301(19) 0.09430(12) 0.88677(14) 0.0717(6) Uani 0.621(3) 1 d D . P F 1
S16A S 0.9057(3) 0.1228(2) 0.9287(2) 0.0717(6) Uani 0.379(3) 1 d D . P F 2
O2 O 0.51821(18) 0.51135(13) 0.41350(12) 0.0410(5) Uani 1 1 d . . . . .
C38 C 0.6110(3) 0.53835(18) 0.42056(17) 0.0376(7) Uani 1 1 d . . . . .
C39 C 0.6598(3) 0.58773(17) 0.38091(17) 0.0361(7) Uani 1 1 d . . . . .
C40 C 0.6108(3) 0.61323(18) 0.32790(17) 0.0380(7) Uani 1 1 d . . . . .
H40 H 0.535967 0.600353 0.312921 0.046 Uiso 1 1 calc R . . . .
C41 C 0.6716(3) 0.65850(17) 0.29571(17) 0.0382(7) Uani 1 1 d . . . . .
C42 C 0.7813(3) 0.67667(19) 0.32131(19) 0.0435(8) Uani 1 1 d . . . . .
H42 H 0.823770 0.707987 0.301136 0.052 Uiso 1 1 calc R . . . .
C43 C 0.8304(3) 0.65074(19) 0.37494(19) 0.0440(8) Uani 1 1 d . . . . .
H43 H 0.904905 0.664387 0.391036 0.053 Uiso 1 1 calc R . . . .
C44 C 0.7696(3) 0.60472(18) 0.40476(18) 0.0380(7) Uani 1 1 d . . . . .
C45 C 0.7964(3) 0.56658(18) 0.45980(17) 0.0385(7) Uani 1 1 d . . . . .
C46 C 0.8923(3) 0.5607(2) 0.49848(19) 0.0453(8) Uani 1 1 d . . . . .
H46 H 0.957824 0.585713 0.492329 0.054 Uiso 1 1 calc R . . . .
C47 C 0.8910(3) 0.5178(2) 0.54629(19) 0.0459(8) Uani 1 1 d . . . . .
H47 H 0.956852 0.513613 0.572224 0.055 Uiso 1 1 calc R . . . .
C48 C 0.7966(3) 0.48065(19) 0.55769(18) 0.0406(7) Uani 1 1 d . . . . .
C49 C 0.7005(3) 0.48682(18) 0.51866(17) 0.0385(7) Uani 1 1 d . . . . .
H49 H 0.634874 0.462777 0.525520 0.046 Uiso 1 1 calc R . . . .
C50 C 0.7016(3) 0.52786(18) 0.47028(17) 0.0375(7) Uani 1 1 d . . . . .
C51 C 0.6196(3) 0.68446(18) 0.23750(18) 0.0401(7) Uani 1 1 d . . . . .
C52 C 0.5199(3) 0.65011(19) 0.20142(18) 0.0425(8) Uani 1 1 d . . . . .
H52 H 0.486465 0.608581 0.213860 0.051 Uiso 1 1 calc R . . . .
C53 C 0.4688(3) 0.6749(2) 0.14839(18) 0.0442(8) Uani 1 1 d . . . . .
H53 H 0.400387 0.650559 0.126012 0.053 Uiso 1 1 calc R . . . .
C54 C 0.5144(3) 0.73461(19) 0.12640(18) 0.0447(8) Uani 1 1 d . . . . .
C55 C 0.6148(3) 0.7684(2) 0.1619(2) 0.0493(9) Uani 1 1 d . . . . .
H55 H 0.648889 0.809159 0.148667 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6656(3) 0.74433(19) 0.21555(19) 0.0457(8) Uani 1 1 d . . . . .
H56 H 0.733728 0.768984 0.238220 0.055 Uiso 1 1 calc R . . . .
C57 C 0.4541(4) 0.7564(2) 0.0696(2) 0.0513(9) Uani 1 1 d . . . . .
H57 H 0.381386 0.734621 0.057529 0.062 Uiso 1 1 calc R . . . .
C58 C 0.4860(4) 0.8026(2) 0.0318(2) 0.0592(11) Uani 1 1 d D . . . .
C59 C 0.4847(6) 0.8767(3) -0.0638(3) 0.092(2) Uani 1 1 d D . . . .
C60 C 0.5838(7) 0.8924(3) -0.0297(3) 0.106(3) Uani 1 1 d . . . . .
C61 C 0.3262(9) 0.9443(4) -0.1180(4) 0.145(4) Uani 1 1 d D . . . .
H61A H 0.290450 0.960338 -0.156913 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61B H 0.349338 0.984757 -0.081221 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61C H 0.276614 0.908182 -0.105038 0.217 Uiso 0.916(3) 1 calc GR . P D 1
H61D H 0.305932 0.970030 -0.153885 0.217 Uiso 0.084(3) 1 calc GR . P D 2
H61E H 0.296046 0.962225 -0.079388 0.217 Uiso 0.084(3) 1 calc GR . P D 2
H61F H 0.298750 0.893565 -0.132931 0.217 Uiso 0.084(3) 1 calc GR . P D 2
C62 C 0.7092(9) 0.9165(6) -0.1114(6) 0.074(3) Uani 0.469(7) 1 d . . P E 1
H62A H 0.646460 0.898681 -0.146501 0.111 Uiso 0.469(7) 1 calc GR . P E 1
H62B H 0.742139 0.876514 -0.099093 0.111 Uiso 0.469(7) 1 calc GR . P E 1
H62C H 0.760702 0.948606 -0.127532 0.111 Uiso 0.469(7) 1 calc GR . P E 1
C62A C 0.8204(10) 0.8958(7) -0.0280(6) 0.099(4) Uani 0.531(7) 1 d . . P E 2
H62D H 0.815729 0.849645 -0.056567 0.148 Uiso 0.531(7) 1 calc GR . P E 2
H62E H 0.820197 0.889217 0.017785 0.148 Uiso 0.531(7) 1 calc GR . P E 2
H62F H 0.886623 0.926502 -0.030035 0.148 Uiso 0.531(7) 1 calc GR . P E 2
C63 C 0.7965(3) 0.4362(2) 0.60982(17) 0.0410(7) Uani 1 1 d . . . . .
C64 C 0.8804(3) 0.4003(2) 0.6275(2) 0.0493(9) Uani 1 1 d . . . . .
H64 H 0.939865 0.404492 0.605605 0.059 Uiso 1 1 calc R . . . .
C65 C 0.8795(3) 0.3587(3) 0.6762(2) 0.0542(10) Uani 1 1 d . . . . .
H65 H 0.937614 0.334412 0.686770 0.065 Uiso 1 1 calc R . . . .
C66 C 0.7934(3) 0.3522(3) 0.7097(2) 0.0532(10) Uani 1 1 d . . . . .
C67 C 0.7093(3) 0.3887(2) 0.69166(19) 0.0490(9) Uani 1 1 d . . . . .
H67 H 0.650027 0.385266 0.713766 0.059 Uiso 1 1 calc R . . . .
C68 C 0.7103(3) 0.4292(2) 0.64301(18) 0.0448(8) Uani 1 1 d . . . . .
H68 H 0.651647 0.452690 0.631727 0.054 Uiso 1 1 calc R . . . .
C69 C 0.7824(4) 0.3108(3) 0.7611(2) 0.0671(13) Uani 1 1 d . . . . .
H69 H 0.724775 0.318696 0.783335 0.080 Uiso 1 1 calc R . . . .
C70 C 0.8395(4) 0.2632(3) 0.7831(2) 0.0648(12) Uani 1 1 d D . . . .
C71 C 0.9627(5) 0.1728(3) 0.8089(4) 0.092(2) Uani 1 1 d . . . . .
C72 C 0.8908(4) 0.1653(3) 0.8487(3) 0.0731(14) Uani 1 1 d D . . . .
C73 C 1.1406(8) 0.1375(6) 0.8619(5) 0.075(2) Uani 0.653(4) 1 d . . P G 1
H73A H 1.197835 0.108892 0.860956 0.113 Uiso 0.653(4) 1 calc GR . P G 1
H73B H 1.103434 0.129118 0.898327 0.113 Uiso 0.653(4) 1 calc GR . P G 1
H73C H 1.171217 0.187930 0.868463 0.113 Uiso 0.653(4) 1 calc GR . P G 1
C73A C 1.0826(14) 0.0642(8) 0.8367(8) 0.077(4) Uani 0.347(4) 1 d . . P G 2
H73D H 1.040982 0.044698 0.792240 0.115 Uiso 0.347(4) 1 calc GR . P G 2
H73E H 1.043098 0.048835 0.870041 0.115 Uiso 0.347(4) 1 calc GR . P G 2
H73F H 1.151175 0.047008 0.841253 0.115 Uiso 0.347(4) 1 calc GR . P G 2
C74 C 0.7849(5) 0.1302(4) 0.9477(4) 0.105(2) Uani 1 1 d D . . . .
H74A H 0.710931 0.124090 0.924326 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74B H 0.811181 0.180687 0.965145 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74C H 0.787900 0.103873 0.984478 0.157 Uiso 0.621(3) 1 calc GR . P F 1
H74D H 0.733830 0.129424 0.907126 0.157 Uiso 0.379(3) 1 calc GR . P F 2
H74E H 0.789380 0.174976 0.978362 0.157 Uiso 0.379(3) 1 calc GR . P F 2
H74F H 0.760953 0.090386 0.968735 0.157 Uiso 0.379(3) 1 calc GR . P F 2
S17 S 0.45741(15) 0.82555(8) 0.29148(7) 0.0851(5) Uani 1 1 d . . . . .
S18 S 0.67385(14) 0.85872(6) 0.37115(8) 0.0809(4) Uani 1 1 d . . . . .
S19 S 0.4976(2) 0.92719(9) 0.19973(8) 0.1020(8) Uani 0.899(4) 1 d D . P H 1
S19A S 0.5553(15) 0.9607(8) 0.2270(8) 0.1020(8) Uani 0.101(4) 1 d D . P H 2
S20 S 0.7331(3) 0.96355(11) 0.28159(14) 0.0757(7) Uani 0.683(4) 1 d . . P H 1
S20A S 0.7859(7) 0.9748(3) 0.3107(4) 0.0757(7) Uani 0.317(4) 1 d . . P H 2
S21 S 0.95363(9) 0.25024(6) 1.11017(7) 0.0637(3) Uani 1 1 d . . . . .
S22 S 0.81622(10) 0.26320(6) 1.20979(6) 0.0617(3) Uani 1 1 d . . . . .
S23 S 1.04820(12) 0.13096(9) 1.16160(11) 0.0971(5) Uani 1 1 d . . . . .
S24 S 0.89589(13) 0.14698(8) 1.27541(9) 0.0871(4) Uani 1 1 d . . . . .
O3 O 0.5515(2) 0.53674(16) 0.75522(14) 0.0533(7) Uani 1 1 d . . . . .
C75 C 0.6466(3) 0.5558(2) 0.75862(18) 0.0444(8) Uani 1 1 d . . . . .
C76 C 0.6994(3) 0.5975(2) 0.71438(18) 0.0423(8) Uani 1 1 d . . . . .
C77 C 0.6533(3) 0.62400(19) 0.66156(18) 0.0418(7) Uani 1 1 d . . . . .
H77 H 0.577844 0.616525 0.648954 0.050 Uiso 1 1 calc R . . . .
C78 C 0.7175(3) 0.66239(19) 0.62581(19) 0.0432(8) Uani 1 1 d . . . . .
C79 C 0.8290(3) 0.6727(2) 0.6484(2) 0.0488(9) Uani 1 1 d . . . . .
H79 H 0.874226 0.699371 0.625870 0.059 Uiso 1 1 calc R . . . .
C80 C 0.8754(3) 0.6456(2) 0.7020(2) 0.0490(9) Uani 1 1 d . . . . .
H80 H 0.950665 0.653977 0.715882 0.059 Uiso 1 1 calc R . . . .
C81 C 0.8104(3) 0.6060(2) 0.73519(19) 0.0440(8) Uani 1 1 d . . . . .
C82 C 0.8327(3) 0.5681(2) 0.79094(19) 0.0449(8) Uani 1 1 d . . . . .
C83 C 0.9263(3) 0.5555(2) 0.8273(2) 0.0521(9) Uani 1 1 d . . . . .
H83 H 0.993773 0.574437 0.818807 0.062 Uiso 1 1 calc R . . . .
C84 C 0.9195(3) 0.5146(2) 0.8765(2) 0.0542(10) Uani 1 1 d . . . . .
H84 H 0.983707 0.505427 0.900569 0.065 Uiso 1 1 calc R . . . .
C85 C 0.8222(3) 0.4864(2) 0.89207(19) 0.0469(8) Uani 1 1 d . . . . .
C86 C 0.7284(3) 0.5007(2) 0.85581(18) 0.0450(8) Uani 1 1 d . . . . .
H86 H 0.660874 0.484028 0.865735 0.054 Uiso 1 1 calc R . . . .
C87 C 0.7350(3) 0.5392(2) 0.80581(18) 0.0439(8) Uani 1 1 d . . . . .
C88 C 0.6686(3) 0.68968(19) 0.56805(19) 0.0429(8) Uani 1 1 d . . . . .
C89 C 0.5671(3) 0.65916(19) 0.53304(18) 0.0430(8) Uani 1 1 d . . . . .
H89 H 0.530192 0.619274 0.546170 0.052 Uiso 1 1 calc R . . . .
C90 C 0.5186(3) 0.6851(2) 0.47978(19) 0.0467(8) Uani 1 1 d . . . . .
H90 H 0.448615 0.663217 0.458116 0.056 Uiso 1 1 calc R . . . .
C91 C 0.5688(3) 0.7425(2) 0.4567(2) 0.0505(9) Uani 1 1 d . . . . .
C92 C 0.6713(4) 0.7726(2) 0.4917(2) 0.0598(11) Uani 1 1 d . . . . .
H92 H 0.708805 0.811928 0.478047 0.072 Uiso 1 1 calc R . . . .
C93 C 0.7195(3) 0.7475(2) 0.5451(2) 0.0561(10) Uani 1 1 d . . . . .
H93 H 0.789177 0.769713 0.567052 0.067 Uiso 1 1 calc R . . . .
C94 C 0.5116(4) 0.7648(2) 0.3994(2) 0.0570(10) Uani 1 1 d . . . . .
H94 H 0.438817 0.743268 0.386370 0.068 Uiso 1 1 calc R . . . .
C95 C 0.5451(5) 0.8111(2) 0.3617(2) 0.0685(13) Uani 1 1 d . . . . .
C96 C 0.5432(8) 0.8900(3) 0.2695(3) 0.094(2) Uani 1 1 d D . . . .
C97 C 0.6416(7) 0.9058(3) 0.3044(3) 0.095(2) Uani 1 1 d . . . . .
C98 C 0.4131(8) 0.9828(4) 0.2339(4) 0.124(3) Uani 1 1 d D . . . .
H98A H 0.382451 1.008254 0.200191 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98B H 0.454774 1.017074 0.272072 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98C H 0.355625 0.953702 0.248126 0.185 Uiso 0.899(4) 1 calc GR . P H 1
H98D H 0.420081 1.023374 0.269958 0.185 Uiso 0.101(4) 1 d R . P H 2
H98E H 0.368581 0.941764 0.243408 0.185 Uiso 0.101(4) 1 d R . P H 2
H98F H 0.379941 0.994843 0.192148 0.185 Uiso 0.101(4) 1 d R . P H 2
C99 C 0.8322(8) 0.9817(5) 0.3532(5) 0.092(3) Uani 0.683(4) 1 d . . P H 1
H99A H 0.894833 1.012103 0.345560 0.138 Uiso 0.683(4) 1 calc GR . P H 1
H99B H 0.852503 0.937105 0.363623 0.138 Uiso 0.683(4) 1 calc GR . P H 1
H99C H 0.804752 1.006056 0.390392 0.138 Uiso 0.683(4) 1 calc GR . P H 1
C99A C 0.8977(14) 0.9317(9) 0.3316(9) 0.076(4) Uani 0.317(4) 1 d . . P H 2
H99D H 0.896027 0.891078 0.296407 0.113 Uiso 0.317(4) 1 calc GR . P H 2
H99E H 0.894406 0.915094 0.373553 0.113 Uiso 0.317(4) 1 calc GR . P H 2
H99F H 0.963845 0.965239 0.336160 0.113 Uiso 0.317(4) 1 calc GR . P H 2
C100 C 0.8172(3) 0.4452(2) 0.94594(19) 0.0485(9) Uani 1 1 d . . . . .
C101 C 0.8947(3) 0.4046(2) 0.9650(2) 0.0543(10) Uani 1 1 d . . . . .
H101 H 0.952470 0.402244 0.941751 0.065 Uiso 1 1 calc R . . . .
C102 C 0.8898(3) 0.3675(2) 1.0167(2) 0.0548(10) Uani 1 1 d . . . . .
H102 H 0.944705 0.341129 1.028635 0.066 Uiso 1 1 calc R . . . .
C103 C 0.8055(3) 0.3684(2) 1.0518(2) 0.0498(9) Uani 1 1 d . . . . .
C104 C 0.7260(3) 0.4071(2) 1.03081(19) 0.0475(8) Uani 1 1 d . . . . .
H104 H 0.666659 0.407831 1.052813 0.057 Uiso 1 1 calc R . . . .
C105 C 0.7305(3) 0.4440(2) 0.97988(19) 0.0486(9) Uani 1 1 d . . . . .
H105 H 0.674400 0.469096 0.967220 0.058 Uiso 1 1 calc R . . . .
C106 C 0.7949(3) 0.3356(2) 1.1091(2) 0.0512(9) Uani 1 1 d . . . . .
H106 H 0.739793 0.349355 1.131389 0.061 Uiso 1 1 calc R . . . .
C107 C 0.8487(3) 0.2894(2) 1.1365(2) 0.0540(10) Uani 1 1 d . . . . .
C108 C 0.9577(4) 0.1907(3) 1.1665(3) 0.0705(13) Uani 1 1 d . . . . .
C109 C 0.8944(4) 0.1972(3) 1.2121(3) 0.0674(12) Uani 1 1 d . . . . .
C110 C 0.9962(11) 0.0795(7) 1.0679(7) 0.068(5) Uani 0.399(15) 1 d . . P I 1
H11D H 0.925496 0.051388 1.064354 0.102 Uiso 0.399(15) 1 calc GR . P I 1
H11E H 1.046074 0.047900 1.055422 0.102 Uiso 0.399(15) 1 calc GR . P I 1
H11F H 0.991612 0.113983 1.038064 0.102 Uiso 0.399(15) 1 calc GR . P I 1
C1A C 0.9610(10) 0.0616(8) 1.1212(9) 0.128(6) Uani 0.601(15) 1 d . . P I 2
H11A H 0.911392 0.047468 1.149857 0.193 Uiso 0.601(15) 1 calc GR . P I 2
H11B H 0.998493 0.022258 1.108251 0.193 Uiso 0.601(15) 1 calc GR . P I 2
H11C H 0.921244 0.073836 1.081424 0.193 Uiso 0.601(15) 1 calc GR . P I 2
C111 C 0.7741(5) 0.1615(3) 1.3053(3) 0.0746(14) Uani 1 1 d . . . . .
H11G H 0.713063 0.145872 1.268754 0.112 Uiso 1 1 calc GR . . . .
H11H H 0.778299 0.212136 1.322667 0.112 Uiso 1 1 calc GR . . . .
H11I H 0.765220 0.134311 1.340708 0.112 Uiso 1 1 calc GR . . . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C22 S1 C21 96.6(2) . . ?
C21 S2 C23 95.0(2) . . ?
C22 S3 C24 100.5(2) . . ?
C23 S4 C25 100.4(4) . . ?
C25A S4A C23 109.2(6) . . ?
C33 S5 C34 95.7(2) . . ?
C35 S6 C33 96.3(2) . . ?
C36A S7 C34 84.9(12) . . ?
C36 S7A C34 95.5(5) . . ?
C37 S8 C35 103.4(3) . . ?
C35 S8A C37 90.5(3) . . ?
O1 C1 C2 127.2(3) . . ?
O1 C1 C13 127.5(3) . . ?
C13 C1 C2 105.2(3) . . ?
C3 C2 C1 128.9(3) . . ?
C3 C2 C7 122.2(3) . . ?
C7 C2 C1 108.8(3) . . ?
C2 C3 C4 119.7(3) . . ?
C3 C4 C14 119.8(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C14 122.4(3) . . ?
C6 C5 C4 122.5(4) . . ?
C7 C6 C5 119.0(3) . . ?
C2 C7 C8 108.3(3) . . ?
C6 C7 C2 118.8(3) . . ?
C6 C7 C8 132.9(3) . . ?
C9 C8 C7 132.9(3) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 C7 108.6(3) . . ?
C10 C9 C8 119.1(3) . . ?
C9 C10 C11 122.9(3) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C26 122.1(3) . . ?
C12 C11 C26 120.4(3) . . ?
C13 C12 C11 119.3(3) . . ?
C8 C13 C1 109.1(3) . . ?
C12 C13 C1 128.2(3) . . ?
C12 C13 C8 122.7(3) . . ?
C15 C14 C4 120.8(3) . . ?
C15 C14 C19 116.8(4) . . ?
C19 C14 C4 122.4(3) . . ?
C16 C15 C14 121.7(4) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 C20 117.3(4) . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C20 125.7(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C14 121.7(4) . . ?
C21 C20 C17 130.4(4) . . ?
S2 C21 S1 112.6(2) . . ?
C20 C21 S1 120.2(3) . . ?
C20 C21 S2 127.2(3) . . ?
S1 C22 S3 117.6(3) . . ?
C23 C22 S1 116.6(4) . . ?
C23 C22 S3 125.6(4) . . ?
S2 C23 S4A 108.4(4) . . ?
S4 C23 S2 122.0(4) . . ?
C22 C23 S2 117.9(3) . . ?
C22 C23 S4 118.9(4) . . ?
C22 C23 S4A 133.3(4) . . ?
C27 C26 C11 122.8(3) . . ?
C27 C26 C31 116.7(3) . . ?
C31 C26 C11 120.5(3) . . ?
C28 C27 C26 122.0(4) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C30 116.5(3) . . ?
C28 C29 C32 127.2(4) . . ?
C30 C29 C32 116.3(4) . . ?
C31 C30 C29 122.5(4) . . ?
C30 C31 C26 121.3(3) . . ?
C33 C32 C29 130.6(4) . . ?
S5 C33 S6 113.3(2) . . ?
C32 C33 S5 128.8(3) . . ?
C32 C33 S6 117.9(3) . . ?
S5 C34 S7 108.1(4) . . ?
S5 C34 S7A 118.9(3) . . ?
C35 C34 S5 117.2(4) . . ?
C35 C34 S7 124.6(5) . . ?
C35 C34 S7A 123.0(4) . . ?
S6 C35 S8 119.2(3) . . ?
S6 C35 S8A 118.8(4) . . ?
C34 C35 S6 117.1(4) . . ?
C34 C35 S8 123.6(4) . . ?
C34 C35 S8A 118.8(5) . . ?
C59 S9 C58 96.2(3) . . ?
C59 S9A C58 103.0(9) . . ?
C58 S10 C60 95.7(3) . . ?
C59 S11 C61 101.5(4) . . ?
C59 S11A C61 98.0(7) . . ?
C60 S12 C62 94.2(4) . . ?
C62A S12A C60 112.2(4) . . ?
C71 S13 C70 95.7(2) . . ?
C70 S14 C72 95.3(3) . . ?
C72 S14A C70 93.9(3) . . ?
C71 S15 C73 94.2(5) . . ?
C73A S15A C71 99.1(6) . . ?
C72 S16 C74 98.6(3) . . ?
C74 S16A C72 98.2(3) . . ?
O2 C38 C39 127.9(3) . . ?
O2 C38 C50 127.0(3) . . ?
C50 C38 C39 105.1(3) . . ?
C40 C39 C38 128.5(3) . . ?
C40 C39 C44 122.3(3) . . ?
C44 C39 C38 109.1(3) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C51 120.2(3) . . ?
C42 C41 C40 117.0(3) . . ?
C42 C41 C51 122.8(3) . . ?
C43 C42 C41 122.7(3) . . ?
C44 C43 C42 119.3(3) . . ?
C39 C44 C45 108.5(3) . . ?
C43 C44 C39 118.5(3) . . ?
C43 C44 C45 133.0(3) . . ?
C46 C45 C44 133.1(3) . . ?
C46 C45 C50 118.3(3) . . ?
C50 C45 C44 108.5(3) . . ?
C47 C46 C45 119.1(3) . . ?
C46 C47 C48 122.6(3) . . ?
C47 C48 C63 121.9(3) . . ?
C49 C48 C47 118.0(3) . . ?
C49 C48 C63 120.1(3) . . ?
C50 C49 C48 119.6(3) . . ?
C45 C50 C38 108.8(3) . . ?
C49 C50 C38 128.9(3) . . ?
C49 C50 C45 122.3(3) . . ?
C52 C51 C41 121.0(3) . . ?
C52 C51 C56 116.2(3) . . ?
C56 C51 C41 122.8(3) . . ?
C53 C52 C51 121.8(3) . . ?
C52 C53 C54 122.2(4) . . ?
C53 C54 C55 116.0(3) . . ?
C53 C54 C57 118.0(4) . . ?
C55 C54 C57 126.0(3) . . ?
C56 C55 C54 122.0(3) . . ?
C55 C56 C51 121.7(4) . . ?
C58 C57 C54 129.7(4) . . ?
S9A C58 S10 98.7(7) . . ?
S10 C58 S9 113.0(2) . . ?
C57 C58 S9 120.0(4) . . ?
C57 C58 S9A 128.9(7) . . ?
C57 C58 S10 127.0(4) . . ?
S9 C59 S11 117.6(4) . . ?
S9A C59 S11A 118.5(10) . . ?
C60 C59 S9 117.6(4) . . ?
C60 C59 S9A 101.7(8) . . ?
C60 C59 S11 124.7(5) . . ?
C60 C59 S11A 100.3(6) . . ?
S10 C60 S12A 110.1(5) . . ?
S12 C60 S10 120.2(4) . . ?
C59 C60 S10 117.5(4) . . ?
C59 C60 S12 120.9(5) . . ?
C59 C60 S12A 130.0(4) . . ?
C64 C63 C48 122.1(3) . . ?
C64 C63 C68 117.7(3) . . ?
C68 C63 C48 120.2(3) . . ?
C65 C64 C63 121.8(3) . . ?
C64 C65 C66 120.3(4) . . ?
C65 C66 C67 117.5(4) . . ?
C65 C66 C69 126.0(4) . . ?
C67 C66 C69 116.5(4) . . ?
C68 C67 C66 121.8(4) . . ?
C67 C68 C63 120.9(3) . . ?
C70 C69 C66 131.3(4) . . ?
S13 C70 S14A 107.9(3) . . ?
S14 C70 S13 113.7(3) . . ?
C69 C70 S13 129.5(4) . . ?
C69 C70 S14 116.5(4) . . ?
C69 C70 S14A 120.6(4) . . ?
S13 C71 S15 111.7(3) . . ?
S13 C71 S15A 118.4(3) . . ?
C72 C71 S13 118.3(4) . . ?
C72 C71 S15 128.1(4) . . ?
C72 C71 S15A 113.3(5) . . ?
S14A C72 S16A 115.0(3) . . ?
S16 C72 S14 121.6(3) . . ?
C71 C72 S14 115.4(4) . . ?
C71 C72 S14A 118.3(5) . . ?
C71 C72 S16 122.6(4) . . ?
C71 C72 S16A 126.7(4) . . ?
C96 S17 C95 97.4(3) . . ?
C95 S18 C97 95.0(3) . . ?
C96 S19 C98 100.2(3) . . ?
C96 S19A C97 35.2(4) . . ?
C96 S19A C98 94.6(7) . . ?
C98 S19A C97 119.8(6) . . ?
C97 S20 C99 100.2(4) . . ?
C99A S20A C97 110.8(6) . . ?
C107 S21 C108 95.8(2) . . ?
C109 S22 C107 96.8(2) . . ?
C108 S23 C110 99.8(4) . . ?
C1A S23 C108 96.5(5) . . ?
C109 S24 C111 102.1(2) . . ?
O3 C75 C76 127.6(3) . . ?
O3 C75 C87 126.8(3) . . ?
C87 C75 C76 105.5(3) . . ?
C77 C76 C75 128.7(3) . . ?
C77 C76 C81 122.8(3) . . ?
C81 C76 C75 108.5(3) . . ?
C76 C77 C78 120.2(3) . . ?
C77 C78 C79 116.7(4) . . ?
C77 C78 C88 120.4(3) . . ?
C79 C78 C88 122.9(3) . . ?
C80 C79 C78 122.9(4) . . ?
C79 C80 C81 119.3(3) . . ?
C76 C81 C82 108.7(3) . . ?
C80 C81 C76 118.1(4) . . ?
C80 C81 C82 133.2(3) . . ?
C83 C82 C81 133.3(4) . . ?
C83 C82 C87 118.3(4) . . ?
C87 C82 C81 108.4(3) . . ?
C82 C83 C84 118.9(4) . . ?
C83 C84 C85 123.0(4) . . ?
C84 C85 C86 117.5(4) . . ?
C84 C85 C100 122.1(3) . . ?
C86 C85 C100 120.5(4) . . ?
C87 C86 C85 119.4(4) . . ?
C82 C87 C75 108.9(3) . . ?
C86 C87 C75 128.3(3) . . ?
C86 C87 C82 122.8(3) . . ?
C89 C88 C78 121.0(3) . . ?
C89 C88 C93 116.0(4) . . ?
C93 C88 C78 122.9(4) . . ?
C90 C89 C88 121.9(3) . . ?
C89 C90 C91 122.3(4) . . ?
C90 C91 C92 115.5(4) . . ?
C90 C91 C94 118.0(4) . . ?
C92 C91 C94 126.5(4) . . ?
C93 C92 C91 122.4(4) . . ?
C92 C93 C88 121.8(4) . . ?
C95 C94 C91 130.5(5) . . ?
S18 C95 S17 112.7(2) . . ?
C94 C95 S17 120.6(5) . . ?
C94 C95 S18 126.6(4) . . ?
S17 C96 S19 118.4(5) . . ?
S17 C96 S19A 146.2(9) . . ?
C97 C96 S17 117.0(4) . . ?
C97 C96 S19 124.5(5) . . ?
C97 C96 S19A 95.5(8) . . ?
S18 C97 S19A 164.3(6) . . ?
S18 C97 S20A 102.1(5) . . ?
S20 C97 S18 122.7(6) . . ?
S20A C97 S19A 91.3(5) . . ?
C96 C97 S18 117.6(5) . . ?
C96 C97 S19A 49.3(6) . . ?
C96 C97 S20 119.6(5) . . ?
C96 C97 S20A 140.3(5) . . ?
C101 C100 C85 122.9(4) . . ?
C101 C100 C105 116.6(4) . . ?
C105 C100 C85 120.5(3) . . ?
C102 C101 C100 122.0(4) . . ?
C101 C102 C103 121.1(4) . . ?
C102 C103 C104 116.5(4) . . ?
C102 C103 C106 126.3(4) . . ?
C104 C103 C106 117.1(4) . . ?
C105 C104 C103 122.6(4) . . ?
C104 C105 C100 121.1(4) . . ?
C107 C106 C103 131.8(4) . . ?
S21 C107 S22 112.5(2) . . ?
C106 C107 S21 128.4(4) . . ?
C106 C107 S22 119.1(4) . . ?
S23 C108 S21 117.8(3) . . ?
C109 C108 S21 117.2(4) . . ?
C109 C108 S23 124.9(4) . . ?
S22 C109 S24 120.0(3) . . ?
C108 C109 S22 116.7(4) . . ?
C108 C109 S24 123.1(4) . . ?
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
S1 C21 1.764(4) . ?
S1 C22 1.739(5) . ?
S2 C21 1.760(4) . ?
S2 C23 1.775(5) . ?
S3 C22 1.755(5) . ?
S3 C24 1.788(6) . ?
S4 C23 1.736(5) . ?
S4 C25 1.749(9) . ?
S4A C23 1.839(7) . ?
S4A C25A 1.688(18) . ?
S5 C33 1.747(4) . ?
S5 C34 1.756(5) . ?
S6 C33 1.766(4) . ?
S6 C35 1.727(5) . ?
S7 C34 1.974(9) . ?
S7 C36A 1.79(4) . ?
S7A C34 1.759(6) . ?
S7A C36 1.679(14) . ?
S8 C35 1.761(5) . ?
S8 C37 1.745(6) . ?
S8A C35 1.813(7) . ?
S8A C37 2.055(8) . ?
O1 C1 1.217(4) . ?
C1 C2 1.494(5) . ?
C1 C13 1.492(5) . ?
C2 C3 1.368(5) . ?
C2 C7 1.413(5) . ?
C3 C4 1.407(5) . ?
C4 C5 1.401(5) . ?
C4 C14 1.481(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.479(5) . ?
C8 C9 1.382(5) . ?
C8 C13 1.405(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.407(5) . ?
C11 C26 1.475(5) . ?
C12 C13 1.369(5) . ?
C14 C15 1.395(6) . ?
C14 C19 1.399(5) . ?
C15 C16 1.370(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.395(6) . ?
C17 C20 1.454(5) . ?
C18 C19 1.384(6) . ?
C20 C21 1.337(6) . ?
C22 C23 1.325(7) . ?
C26 C27 1.399(5) . ?
C26 C31 1.403(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.405(5) . ?
C29 C32 1.447(5) . ?
C30 C31 1.369(5) . ?
C32 C33 1.349(6) . ?
C34 C35 1.345(7) . ?
S9 C58 1.786(5) . ?
S9 C59 1.738(6) . ?
S9A C58 1.693(14) . ?
S9A C59 1.659(15) . ?
S10 C58 1.756(5) . ?
S10 C60 1.774(6) . ?
S11 C59 1.771(6) . ?
S11 C61 1.789(10) . ?
S11A C59 1.804(14) . ?
S11A C61 1.848(19) . ?
S12 C60 1.705(6) . ?
S12 C62 1.802(12) . ?
S12A C60 1.939(8) . ?
S12A C62A 1.709(15) . ?
S13 C70 1.752(5) . ?
S13 C71 1.721(6) . ?
S14 C70 1.741(5) . ?
S14 C72 1.770(5) . ?
S14A C70 1.920(7) . ?
S14A C72 1.621(7) . ?
S15 C71 1.768(6) . ?
S15 C73 1.785(11) . ?
S15A C71 1.964(7) . ?
S15A C73A 1.771(15) . ?
S16 C72 1.696(5) . ?
S16 C74 1.939(7) . ?
S16A C72 1.959(6) . ?
S16A C74 1.683(7) . ?
O2 C38 1.213(4) . ?
C38 C39 1.493(4) . ?
C38 C50 1.488(5) . ?
C39 C40 1.374(5) . ?
C39 C44 1.398(5) . ?
C40 C41 1.409(5) . ?
C41 C42 1.404(5) . ?
C41 C51 1.478(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.387(5) . ?
C44 C45 1.476(5) . ?
C45 C46 1.391(5) . ?
C45 C50 1.409(5) . ?
C46 C47 1.390(5) . ?
C47 C48 1.399(5) . ?
C48 C49 1.398(5) . ?
C48 C63 1.484(5) . ?
C49 C50 1.375(5) . ?
C51 C52 1.400(5) . ?
C51 C56 1.401(5) . ?
C52 C53 1.377(5) . ?
C53 C54 1.397(5) . ?
C54 C55 1.399(6) . ?
C54 C57 1.457(5) . ?
C55 C56 1.378(5) . ?
C57 C58 1.344(6) . ?
C59 C60 1.328(10) . ?
C63 C64 1.393(5) . ?
C63 C68 1.397(5) . ?
C64 C65 1.388(5) . ?
C65 C66 1.400(5) . ?
C66 C67 1.404(5) . ?
C66 C69 1.445(6) . ?
C67 C68 1.372(5) . ?
C69 C70 1.344(6) . ?
C71 C72 1.343(8) . ?
S17 C95 1.781(6) . ?
S17 C96 1.716(7) . ?
S18 C95 1.748(6) . ?
S18 C97 1.799(7) . ?
S19 C96 1.770(6) . ?
S19 C98 1.778(8) . ?
S19A C96 1.742(12) . ?
S19A C97 2.288(16) . ?
S19A C98 1.956(18) . ?
S20 C97 1.687(6) . ?
S20 C99 1.754(11) . ?
S20A C97 2.108(10) . ?
S20A C99A 1.786(19) . ?
S21 C107 1.754(5) . ?
S21 C108 1.764(5) . ?
S22 C107 1.769(5) . ?
S22 C109 1.732(5) . ?
S23 C108 1.752(5) . ?
S23 C110 2.006(13) . ?
S23 C1A 1.644(15) . ?
S24 C109 1.752(5) . ?
S24 C111 1.814(6) . ?
O3 C75 1.217(4) . ?
C75 C76 1.494(5) . ?
C75 C87 1.485(5) . ?
C76 C77 1.368(5) . ?
C76 C81 1.405(5) . ?
C77 C78 1.409(5) . ?
C78 C79 1.413(5) . ?
C78 C88 1.471(5) . ?
C79 C80 1.389(6) . ?
C80 C81 1.390(5) . ?
C81 C82 1.476(5) . ?
C82 C83 1.389(5) . ?
C82 C87 1.406(5) . ?
C83 C84 1.390(6) . ?
C84 C85 1.403(6) . ?
C85 C86 1.404(5) . ?
C85 C100 1.476(6) . ?
C86 C87 1.374(5) . ?
C88 C89 1.392(5) . ?
C88 C93 1.404(5) . ?
C89 C90 1.381(5) . ?
C90 C91 1.395(5) . ?
C91 C92 1.402(7) . ?
C91 C94 1.453(6) . ?
C92 C93 1.372(6) . ?
C94 C95 1.350(6) . ?
C96 C97 1.326(10) . ?
C100 C101 1.398(5) . ?
C100 C105 1.409(6) . ?
C101 C102 1.386(6) . ?
C102 C103 1.398(6) . ?
C103 C104 1.403(5) . ?
C103 C106 1.450(6) . ?
C104 C105 1.369(6) . ?
C106 C107 1.344(6) . ?
C108 C109 1.344(8) . ?
