#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:55:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552926.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_1552926
loop_
_publ_author_name
'Mondelli, Pierluigi'
'Boschetto, Gabriele'
'Horton, Peter N.'
'Tiwana, Priti'
'Skylaris, Chris-Kriton'
'Coles, Simon J.'
'Krompiec, Michal'
'Morse, Graham'
_publ_section_title
;
 Meta-analysis: the molecular organization of non-fullerene acceptors
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1062
_journal_page_last               1072
_journal_paper_doi               10.1039/C9MH01439J
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         '2(C47 H41 N2 O S2)'
_chemical_formula_sum            'C94 H82 N4 O2 S4'
_chemical_formula_weight         1427.87
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.309(2)
_cell_angle_beta                 101.541(3)
_cell_angle_gamma                108.366(3)
_cell_formula_units_Z            2
_cell_length_a                   14.9009(7)
_cell_length_b                   15.5043(4)
_cell_length_c                   18.1199(5)
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.4890
_cell_measurement_theta_min      3.5040
_cell_volume                     3777.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    3.00    --    0.00   0.00-180.00  356
  2  ω    -89.00  89.00   0.50    3.00    --    0.00  49.00  60.00  356
  3  ω   -179.00  -1.00   0.50   13.50    --  -90.00  54.00-101.42  356
  4  ω   -179.00  -1.00   0.50   13.50    --  -90.00  50.00  85.37  356
  5  ω   -179.00  -1.00   0.50   13.50    --  -90.00  59.00-148.87  356
  6  ω   -179.00 -23.00   0.50   13.50    --  -90.00  59.00  45.37  312
  7  ω   -179.00  -1.00   0.50   13.50    --  -90.00  59.00  22.18  356
  8  ω   -179.00 -23.00   0.50   13.50    --  -90.00  59.00  45.37  312
  9  ω   -140.00 -74.00   0.50   13.50    --  -90.00  58.00 -76.55  132
 10  ω   -178.00 -55.00   0.50   13.50    --  -90.00  59.00 114.60  246
 11  ω    -49.00 -22.00   0.50   13.50    --  -90.00  59.00 114.60   54
 12  ω   -178.00 -21.00   0.50   13.50    --  -90.00  59.00 -19.17  314
 13  ω   -178.00  -2.00   0.50   13.50    --  -90.00   0.00   0.00  352
 14  ω   -174.00-149.00   0.50   13.50    --  -90.00  59.00 174.53   50
 15  ω   -142.00 -92.00   0.50   13.50    --  -90.00  59.00 174.53  100
 16  ω    -63.00 -36.00   0.50   13.50    --  -90.00  59.00 174.53   54
 17  ω   -166.00-141.00   0.50   13.50    --  -90.00  59.00  65.22   50
 18  ω    -95.00 -68.00   0.50   13.50    --  -90.00  59.00  65.22   54
 19  ω   -177.00-112.00   0.50   13.50    --  -90.00  59.00 -54.33  130
 20  ω   -178.00 -31.00   0.50   13.50    --  -90.00  59.00 145.00  294
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 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      -0.0255717000
_diffrn_orient_matrix_UB_12      -0.0241742000
_diffrn_orient_matrix_UB_13      -0.0893428000
_diffrn_orient_matrix_UB_21      0.1088527000
_diffrn_orient_matrix_UB_22      0.0186081000
_diffrn_orient_matrix_UB_23      0.0037566000
_diffrn_orient_matrix_UB_31      -0.0168163000
_diffrn_orient_matrix_UB_32      -0.1034938000
_diffrn_orient_matrix_UB_33      -0.0009935000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61232
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         2.565
_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
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of Pet. ether and chloroform'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0718
_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)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8924
_reflns_number_total             13714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9mh01439j2.cif
_cod_data_source_block           ITIC
_cod_depositor_comments
;Adding full bibliography for 1552926--1552934.cif.

 Adding full bibliography for 1552926--1552934.cif.
;
_cod_original_cell_volume        3777.2(2)
_cod_database_code               1552926
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C132 H166 N62 O6 S8 '
_chemical_oxdiff_usercomment     1:ITIC
_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   0.984
_shelx_estimated_absorpt_t_min   0.558
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
  C84(H84A,H84B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,
 H95B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C23(H23), C25(H25),
 C26(H26), C28(H28), C29(H29), C37(H37), C38(H38), C40(H40), C41(H41), C56(H56),
  C57(H57), C58(H58), C59(H59), C63(H63), C65(H65), C73(H73), C75(H75),
 C76(H76), C78(H78), C79(H79), C87(H87), C88(H88), C90(H90), C91(H91)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C85(H85A,H85B,H85C), C97(H97A,H97B,
 H97C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 'Sample #1:ITIC'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.947
_oxdiff_exptl_absorpt_empirical_full_min 0.424
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
S1 S 0.24146(7) 0.62259(5) 0.24998(5) 0.0316(2) Uani 1 1 d .
S2 S 0.49739(6) 0.72195(5) 0.43353(5) 0.0301(2) Uani 1 1 d .
O1 O 0.1214(2) 0.51297(16) 0.10617(16) 0.0468(7) Uani 1 1 d .
N1 N 0.2169(3) 0.2526(2) 0.3019(2) 0.0467(9) Uani 1 1 d .
N2 N 0.0507(3) 0.0405(2) 0.0975(2) 0.0619(11) Uani 1 1 d .
C1 C 0.1148(3) 0.4311(2) 0.0959(2) 0.0358(9) Uani 1 1 d .
C2 C 0.1615(3) 0.3878(2) 0.1508(2) 0.0337(9) Uani 1 1 d .
C3 C 0.1227(3) 0.2871(2) 0.1173(2) 0.0364(9) Uani 1 1 d .
C4 C 0.0625(3) 0.2703(2) 0.0374(2) 0.0359(9) Uani 1 1 d .
C5 C 0.0574(3) 0.3554(2) 0.0251(2) 0.0377(9) Uani 1 1 d .
C6 C 0.0013(3) 0.3615(3) -0.0432(2) 0.0473(11) Uani 1 1 d .
H6 H -0.001308 0.419988 -0.050852 0.057 Uiso 1 1 calc R
C7 C -0.0514(3) 0.2789(3) -0.1006(2) 0.0520(12) Uani 1 1 d .
H7 H -0.092326 0.280210 -0.147583 0.062 Uiso 1 1 calc R
C8 C -0.0440(3) 0.1947(3) -0.0891(3) 0.0493(11) Uani 1 1 d .
H8 H -0.078777 0.139401 -0.129370 0.059 Uiso 1 1 calc R
C9 C 0.0122(3) 0.1887(3) -0.0211(2) 0.0413(10) Uani 1 1 d .
H9 H 0.016511 0.130466 -0.014403 0.050 Uiso 1 1 calc R
C10 C 0.1302(3) 0.2192(2) 0.1559(2) 0.0398(10) Uani 1 1 d .
C11 C 0.1800(3) 0.2396(2) 0.2369(3) 0.0409(10) Uani 1 1 d .
C12 C 0.0855(3) 0.1207(2) 0.1210(3) 0.0465(11) Uani 1 1 d .
C13 C 0.2362(3) 0.4332(2) 0.2168(2) 0.0348(9) Uani 1 1 d .
H13 H 0.264134 0.392950 0.239046 0.042 Uiso 1 1 calc R
C14 C 0.2806(3) 0.5283(2) 0.2589(2) 0.0314(8) Uani 1 1 d .
C15 C 0.3650(3) 0.5543(2) 0.3193(2) 0.0306(8) Uani 1 1 d .
H15 H 0.396100 0.512321 0.333740 0.037 Uiso 1 1 calc R
C16 C 0.3989(3) 0.6497(2) 0.3565(2) 0.0290(8) Uani 1 1 d .
C17 C 0.3368(3) 0.6950(2) 0.3272(2) 0.0279(8) Uani 1 1 d .
C18 C 0.3706(3) 0.7902(2) 0.3691(2) 0.0284(8) Uani 1 1 d .
C19 C 0.4556(3) 0.8124(2) 0.4266(2) 0.0282(8) Uani 1 1 d .
C20 C 0.4878(3) 0.9089(2) 0.4706(2) 0.0272(8) Uani 1 1 d .
C21 C 0.4179(2) 0.9457(2) 0.4388(2) 0.0259(7) Uani 1 1 d .
C22 C 0.3345(3) 0.8719(2) 0.3723(2) 0.0278(8) Uani 1 1 d .
C23 C 0.5705(3) 0.9624(2) 0.5317(2) 0.0282(8) Uani 1 1 d .
H23 H 0.617099 0.936528 0.552285 0.034 Uiso 1 1 calc R
C24 C 0.3238(3) 0.9061(2) 0.2975(2) 0.0282(8) Uani 1 1 d .
C25 C 0.3539(3) 0.8708(2) 0.2352(2) 0.0304(8) Uani 1 1 d .
H25 H 0.384245 0.825601 0.239118 0.036 Uiso 1 1 calc R
C26 C 0.3400(3) 0.9013(2) 0.1670(2) 0.0356(9) Uani 1 1 d .
H26 H 0.360884 0.876085 0.125069 0.043 Uiso 1 1 calc R
C27 C 0.2961(3) 0.9678(2) 0.1586(2) 0.0356(9) Uani 1 1 d .
C28 C 0.2671(3) 1.0034(2) 0.2220(2) 0.0353(9) Uani 1 1 d .
H28 H 0.237964 1.049437 0.218488 0.042 Uiso 1 1 calc R
C29 C 0.2800(3) 0.9730(2) 0.2896(2) 0.0303(8) Uani 1 1 d .
H29 H 0.258728 0.997896 0.331479 0.036 Uiso 1 1 calc R
C30 C 0.2831(3) 0.9999(3) 0.0847(2) 0.0452(10) Uani 1 1 d .
H30A H 0.225821 1.020048 0.077629 0.054 Uiso 1 1 calc R
H30B H 0.269622 0.946921 0.040317 0.054 Uiso 1 1 calc R
C31 C 0.3743(4) 1.0812(3) 0.0851(3) 0.0485(11) Uani 1 1 d .
H31A H 0.433461 1.067768 0.106854 0.058 Uiso 1 1 calc R
H31B H 0.372833 1.085061 0.030929 0.058 Uiso 1 1 calc R
C32 C 0.3826(3) 1.1756(3) 0.1318(2) 0.0437(10) Uani 1 1 d .
H32A H 0.374379 1.169292 0.183751 0.052 Uiso 1 1 calc R
H32B H 0.328393 1.193294 0.105609 0.052 Uiso 1 1 calc R
C33 C 0.4802(3) 1.2541(3) 0.1416(3) 0.0473(10) Uani 1 1 d .
H33A H 0.533811 1.238318 0.171238 0.057 Uiso 1 1 calc R
H33B H 0.490703 1.256694 0.089651 0.057 Uiso 1 1 calc R
C34 C 0.4877(3) 1.3508(3) 0.1828(3) 0.0484(11) Uani 1 1 d .
H34A H 0.467337 1.346472 0.231225 0.058 Uiso 1 1 calc R
H34B H 0.557052 1.393452 0.197271 0.058 Uiso 1 1 calc R
C35 C 0.4251(4) 1.3925(3) 0.1340(3) 0.0531(12) Uani 1 1 d .
H35A H 0.444576 1.396859 0.085785 0.080 Uiso 1 1 calc GR
H35B H 0.434511 1.455145 0.163087 0.080 Uiso 1 1 calc GR
H35C H 0.355831 1.352361 0.121652 0.080 Uiso 1 1 calc GR
C36 C 0.2363(2) 0.8419(2) 0.3941(2) 0.0271(8) Uani 1 1 d .
C37 C 0.2325(3) 0.8477(2) 0.4705(2) 0.0332(8) Uani 1 1 d .
H37 H 0.291998 0.871416 0.510771 0.040 Uiso 1 1 calc R
C38 C 0.1438(3) 0.8198(2) 0.4892(2) 0.0367(9) Uani 1 1 d .
H38 H 0.143416 0.824524 0.542105 0.044 Uiso 1 1 calc R
C39 C 0.0549(3) 0.7847(2) 0.4318(2) 0.0359(9) Uani 1 1 d .
C40 C 0.0588(3) 0.7747(2) 0.3547(2) 0.0331(8) Uani 1 1 d .
H40 H -0.000499 0.748367 0.314201 0.040 Uiso 1 1 calc R
C41 C 0.1471(3) 0.8023(2) 0.3363(2) 0.0308(8) Uani 1 1 d .
H41 H 0.147539 0.794357 0.283307 0.037 Uiso 1 1 calc R
C42 C -0.0415(3) 0.7627(2) 0.4525(3) 0.0400(9) Uani 1 1 d .
H42A H -0.032681 0.749796 0.504705 0.048 Uiso 1 1 calc R
H42B H -0.090159 0.705264 0.415009 0.048 Uiso 1 1 calc R
C43 C -0.0815(3) 0.8422(2) 0.4522(3) 0.0424(10) Uani 1 1 d .
H43A H -0.033809 0.898952 0.491018 0.051 Uiso 1 1 calc R
H43B H -0.087925 0.856604 0.400553 0.051 Uiso 1 1 calc R
C44 C -0.1795(3) 0.8195(3) 0.4701(3) 0.0424(10) Uani 1 1 d .
H44A H -0.173509 0.802094 0.520598 0.051 Uiso 1 1 calc R
H44B H -0.227548 0.764137 0.429960 0.051 Uiso 1 1 calc R
C45 C -0.2200(3) 0.8992(3) 0.4737(3) 0.0498(11) Uani 1 1 d .
H45A H -0.281878 0.878834 0.489343 0.060 Uiso 1 1 calc R
H45B H -0.172642 0.953717 0.514986 0.060 Uiso 1 1 calc R
C46 C -0.2401(3) 0.9313(3) 0.3998(3) 0.0493(11) Uani 1 1 d .
H46A H -0.177576 0.956865 0.386030 0.059 Uiso 1 1 calc R
H46B H -0.265663 0.982663 0.409208 0.059 Uiso 1 1 calc R
C47 C -0.3127(4) 0.8545(3) 0.3320(3) 0.0568(12) Uani 1 1 d .
H47A H -0.332698 0.881956 0.289344 0.085 Uiso 1 1 calc GR
H47B H -0.370518 0.821351 0.348039 0.085 Uiso 1 1 calc GR
H47C H -0.282059 0.810437 0.314569 0.085 Uiso 1 1 calc GR
S51 S 0.29294(7) 0.74027(5) 0.66388(5) 0.0326(2) Uani 1 1 d .
S52 S 0.57627(7) 0.77632(5) 0.64113(5) 0.0309(2) Uani 1 1 d .
O51 O 0.13311(19) 0.78717(16) 0.67387(16) 0.0412(7) Uani 1 1 d .
N51 N 0.4829(3) 1.0941(3) 0.9182(2) 0.0561(10) Uani 1 1 d .
N52 N 0.2629(3) 1.2082(3) 0.9468(2) 0.0580(11) Uani 1 1 d .
C51 C 0.1543(3) 0.8674(2) 0.7116(2) 0.0360(9) Uani 1 1 d .
C52 C 0.2533(3) 0.9342(2) 0.7563(2) 0.0325(8) Uani 1 1 d .
C53 C 0.2385(3) 1.0139(2) 0.8013(2) 0.0341(9) Uani 1 1 d .
C54 C 0.1348(3) 1.0047(2) 0.7703(2) 0.0360(9) Uani 1 1 d .
C55 C 0.0856(3) 0.9170(2) 0.7179(2) 0.0380(9) Uani 1 1 d .
C56 C -0.0124(3) 0.8885(3) 0.6774(2) 0.0436(10) Uani 1 1 d .
H56 H -0.045711 0.828132 0.643258 0.052 Uiso 1 1 calc R
C57 C -0.0598(3) 0.9512(3) 0.6883(3) 0.0469(11) Uani 1 1 d .
H57 H -0.126629 0.934201 0.660773 0.056 Uiso 1 1 calc R
C58 C -0.0106(3) 1.0390(3) 0.7394(3) 0.0468(10) Uani 1 1 d .
H58 H -0.044524 1.081219 0.745428 0.056 Uiso 1 1 calc R
C59 C 0.0862(3) 1.0665(3) 0.7817(2) 0.0420(10) Uani 1 1 d .
H59 H 0.118256 1.125920 0.817532 0.050 Uiso 1 1 calc R
C60 C 0.3047(3) 1.0821(2) 0.8638(2) 0.0371(9) Uani 1 1 d .
C61 C 0.4030(3) 1.0873(3) 0.8933(2) 0.0418(10) Uani 1 1 d .
C62 C 0.2800(3) 1.1523(3) 0.9088(2) 0.0433(10) Uani 1 1 d .
C63 C 0.3404(3) 0.9291(2) 0.7488(2) 0.0347(9) Uani 1 1 d .
H63 H 0.394913 0.984429 0.776104 0.042 Uiso 1 1 calc R
C64 C 0.3676(3) 0.8582(2) 0.7086(2) 0.0329(8) Uani 1 1 d .
C65 C 0.4632(3) 0.8763(2) 0.7037(2) 0.0342(9) Uani 1 1 d .
H65 H 0.514068 0.935917 0.724257 0.041 Uiso 1 1 calc R
C66 C 0.4768(3) 0.7975(2) 0.6653(2) 0.0319(8) Uani 1 1 d .
C67 C 0.3907(3) 0.7179(2) 0.6415(2) 0.0327(8) Uani 1 1 d .
C68 C 0.4064(3) 0.6391(2) 0.6020(2) 0.0293(8) Uani 1 1 d .
C69 C 0.5015(3) 0.6614(2) 0.5973(2) 0.0282(8) Uani 1 1 d .
C70 C 0.5135(3) 0.5825(2) 0.5498(2) 0.0284(8) Uani 1 1 d .
C71 C 0.4214(3) 0.5092(2) 0.5265(2) 0.0286(8) Uani 1 1 d .
C72 C 0.3462(3) 0.5361(2) 0.5628(2) 0.0286(8) Uani 1 1 d .
C73 C 0.4066(3) 0.4250(2) 0.4758(2) 0.0288(8) Uani 1 1 d .
H73 H 0.344821 0.375040 0.459570 0.035 Uiso 1 1 calc R
C74 C 0.3229(3) 0.4858(2) 0.6270(2) 0.0293(8) Uani 1 1 d .
C75 C 0.3805(3) 0.4391(2) 0.6600(2) 0.0348(9) Uani 1 1 d .
H75 H 0.434674 0.435753 0.641113 0.042 Uiso 1 1 calc R
C76 C 0.3603(3) 0.3973(2) 0.7201(2) 0.0362(9) Uani 1 1 d .
H76 H 0.401628 0.367020 0.741928 0.043 Uiso 1 1 calc R
C77 C 0.2810(3) 0.3988(2) 0.7489(2) 0.0372(9) Uani 1 1 d .
C78 C 0.2245(3) 0.4467(2) 0.7164(2) 0.0374(9) Uani 1 1 d .
H78 H 0.170468 0.450124 0.735415 0.045 Uiso 1 1 calc R
C79 C 0.2449(3) 0.4894(2) 0.6569(2) 0.0339(8) Uani 1 1 d .
H79 H 0.204895 0.521524 0.636273 0.041 Uiso 1 1 calc R
C80 C 0.2547(3) 0.3480(3) 0.8109(3) 0.0469(10) Uani 1 1 d .
H80A H 0.306678 0.323286 0.828925 0.056 Uiso 1 1 calc R
H80B H 0.192877 0.293619 0.786803 0.056 Uiso 1 1 calc R
C81 C 0.2418(4) 0.4059(3) 0.8813(3) 0.0503(11) Uani 1 1 d .
H81A H 0.189584 0.430627 0.863873 0.060 Uiso 1 1 calc R
H81B H 0.219798 0.364770 0.915664 0.060 Uiso 1 1 calc R
C82 C 0.3343(3) 0.4870(3) 0.9275(3) 0.0500(11) Uani 1 1 d .
H82A H 0.350183 0.532928 0.895495 0.060 Uiso 1 1 calc R
H82B H 0.388979 0.463384 0.937228 0.060 Uiso 1 1 calc R
C83 C 0.3290(4) 0.5376(3) 1.0051(3) 0.0510(11) Uani 1 1 d .
H83A H 0.273499 0.560207 0.995740 0.061 Uiso 1 1 calc R
H83B H 0.315269 0.492459 1.037931 0.061 Uiso 1 1 calc R
C84 C 0.4214(4) 0.6194(3) 1.0483(3) 0.0573(12) Uani 1 1 d .
H84A H 0.433968 0.665090 1.015778 0.069 Uiso 1 1 calc R
H84B H 0.477035 0.596879 1.056006 0.069 Uiso 1 1 calc R
C85 C 0.4193(4) 0.6697(3) 1.1271(3) 0.0656(14) Uani 1 1 d .
H85A H 0.363928 0.691639 1.120473 0.098 Uiso 1 1 calc GR
H85B H 0.480741 0.723457 1.150211 0.098 Uiso 1 1 calc GR
H85C H 0.411847 0.626514 1.161291 0.098 Uiso 1 1 calc GR
C86 C 0.2525(3) 0.5195(2) 0.5002(2) 0.0297(8) Uani 1 1 d .
C87 C 0.2342(3) 0.5910(2) 0.4693(2) 0.0338(8) Uani 1 1 d .
H87 H 0.281636 0.652811 0.486653 0.041 Uiso 1 1 calc R
C88 C 0.1477(3) 0.5730(2) 0.4135(2) 0.0364(9) Uani 1 1 d .
H88 H 0.136287 0.622924 0.393939 0.044 Uiso 1 1 calc R
C89 C 0.0773(3) 0.4832(2) 0.3857(2) 0.0352(9) Uani 1 1 d .
C90 C 0.0968(3) 0.4112(2) 0.4155(2) 0.0376(9) Uani 1 1 d .
H90 H 0.050478 0.349001 0.396652 0.045 Uiso 1 1 calc R
C91 C 0.1822(3) 0.4291(2) 0.4717(2) 0.0334(8) Uani 1 1 d .
H91 H 0.193475 0.379169 0.491371 0.040 Uiso 1 1 calc R
C92 C -0.0181(3) 0.4614(3) 0.3265(2) 0.0455(10) Uani 1 1 d .
H92A H -0.026768 0.520959 0.321050 0.055 Uiso 1 1 calc R
H92B H -0.072399 0.425680 0.345939 0.055 Uiso 1 1 calc R
C93 C -0.0258(3) 0.4060(3) 0.2475(2) 0.0495(11) Uani 1 1 d .
H93A H -0.002894 0.353576 0.254112 0.059 Uiso 1 1 calc R
H93B H 0.018731 0.446888 0.223130 0.059 Uiso 1 1 calc R
C94 C -0.1287(3) 0.3663(3) 0.1929(3) 0.0538(12) Uani 1 1 d .
H94A H -0.173281 0.326150 0.217709 0.065 Uiso 1 1 calc R
H94B H -0.151179 0.418833 0.185934 0.065 Uiso 1 1 calc R
C95 C -0.1380(4) 0.3102(4) 0.1147(3) 0.0693(15) Uani 1 1 d .
H95A H -0.107345 0.263010 0.121924 0.083 Uiso 1 1 calc R
H95B H -0.100063 0.352567 0.087340 0.083 Uiso 1 1 calc R
C96 C -0.2419(4) 0.2598(3) 0.0627(3) 0.0619(13) Uani 1 1 d .
H96A H -0.275933 0.305213 0.060572 0.074 Uiso 1 1 calc R
H96B H -0.238571 0.236832 0.009395 0.074 Uiso 1 1 calc R
C97 C -0.3019(4) 0.1782(3) 0.0888(3) 0.0606(13) Uani 1 1 d .
H97A H -0.365333 0.145590 0.050108 0.091 Uiso 1 1 calc GR
H97B H -0.312600 0.201201 0.138758 0.091 Uiso 1 1 calc GR
H97C H -0.266686 0.134893 0.094611 0.091 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'
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'
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
C17 S1 C14 90.87(15) .
C19 S2 C16 89.47(15) .
O1 C1 C2 127.2(3) .
O1 C1 C5 126.6(3) .
C2 C1 C5 106.2(3) .
C3 C2 C1 107.6(3) .
C13 C2 C1 126.8(3) .
C13 C2 C3 125.2(3) .
C2 C3 C4 107.5(3) .
C10 C3 C2 126.3(3) .
C10 C3 C4 125.7(3) .
C5 C4 C3 108.4(3) .
C9 C4 C3 131.8(3) .
C9 C4 C5 119.8(3) .
C4 C5 C1 109.7(3) .
C6 C5 C1 128.2(3) .
C6 C5 C4 122.0(3) .
C5 C6 H6 121.1 .
C5 C6 C7 117.8(4) .
C7 C6 H6 121.1 .
C6 C7 H7 120.0 .
C8 C7 C6 120.0(4) .
C8 C7 H7 120.0 .
C7 C8 H8 118.9 .
C9 C8 C7 122.2(4) .
C9 C8 H8 118.9 .
C4 C9 H9 120.9 .
C8 C9 C4 118.1(3) .
C8 C9 H9 120.9 .
C3 C10 C11 123.4(3) .
C3 C10 C12 123.9(4) .
C12 C10 C11 112.7(3) .
N1 C11 C10 177.2(4) .
N2 C12 C10 175.8(5) .
C2 C13 H13 113.5 .
C2 C13 C14 133.0(3) .
C14 C13 H13 113.5 .
C13 C14 S1 129.4(3) .
C15 C14 S1 111.9(2) .
C15 C14 C13 118.6(3) .
C14 C15 H15 124.0 .
C14 C15 C16 112.1(3) .
C16 C15 H15 124.0 .
C15 C16 S2 133.9(3) .
C15 C16 C17 112.8(3) .
C17 C16 S2 113.2(2) .
C16 C17 S1 112.2(2) .
C16 C17 C18 111.2(3) .
C18 C17 S1 136.5(3) .
C17 C18 C22 137.6(3) .
C19 C18 C17 111.1(3) .
C19 C18 C22 111.0(3) .
C18 C19 S2 115.0(2) .
C18 C19 C20 110.7(3) .
C20 C19 S2 134.3(3) .
C21 C20 C19 106.7(3) .
C23 C20 C19 131.0(3) .
C23 C20 C21 122.3(3) .
C20 C21 C22 111.5(3) .
C23 C21 C20 120.2(3) 2_676
C23 C21 C22 128.4(3) 2_676
C18 C22 C21 100.0(3) .
C18 C22 C24 114.4(3) .
C18 C22 C36 107.6(3) .
C21 C22 C36 112.1(3) .
C24 C22 C21 111.2(3) .
C24 C22 C36 111.0(3) .
C20 C23 H23 121.2 .
C21 C23 C20 117.5(3) 2_676
C21 C23 H23 121.2 2_676
C25 C24 C22 122.0(3) .
C25 C24 C29 118.1(3) .
C29 C24 C22 119.9(3) .
C24 C25 H25 119.8 .
C24 C25 C26 120.4(3) .
C26 C25 H25 119.8 .
C25 C26 H26 119.1 .
C25 C26 C27 121.9(4) .
C27 C26 H26 119.1 .
C26 C27 C28 117.1(3) .
C26 C27 C30 120.5(3) .
C28 C27 C30 122.4(3) .
C27 C28 H28 119.3 .
C29 C28 C27 121.5(3) .
C29 C28 H28 119.3 .
C24 C29 H29 119.5 .
C28 C29 C24 121.1(3) .
C28 C29 H29 119.5 .
C27 C30 H30A 109.2 .
C27 C30 H30B 109.2 .
C27 C30 C31 111.9(3) .
H30A C30 H30B 107.9 .
C31 C30 H30A 109.2 .
C31 C30 H30B 109.2 .
C30 C31 H31A 108.8 .
C30 C31 H31B 108.8 .
H31A C31 H31B 107.7 .
C32 C31 C30 113.8(4) .
C32 C31 H31A 108.8 .
C32 C31 H31B 108.8 .
C31 C32 H32A 108.8 .
C31 C32 H32B 108.8 .
C31 C32 C33 113.7(4) .
H32A C32 H32B 107.7 .
C33 C32 H32A 108.8 .
C33 C32 H32B 108.8 .
C32 C33 H33A 108.6 .
C32 C33 H33B 108.6 .
H33A C33 H33B 107.5 .
C34 C33 C32 114.9(4) .
C34 C33 H33A 108.6 .
C34 C33 H33B 108.6 .
C33 C34 H34A 108.9 .
C33 C34 H34B 108.9 .
H34A C34 H34B 107.7 .
C35 C34 C33 113.5(4) .
C35 C34 H34A 108.9 .
C35 C34 H34B 108.9 .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C37 C36 C22 121.8(3) .
C37 C36 C41 117.4(3) .
C41 C36 C22 120.6(3) .
C36 C37 H37 119.4 .
C38 C37 C36 121.3(3) .
C38 C37 H37 119.4 .
C37 C38 H38 119.5 .
C37 C38 C39 121.1(4) .
C39 C38 H38 119.5 .
C38 C39 C40 117.6(4) .
C38 C39 C42 121.0(4) .
C40 C39 C42 121.3(3) .
C39 C40 H40 119.4 .
C41 C40 C39 121.1(3) .
C41 C40 H40 119.4 .
C36 C41 H41 119.3 .
C40 C41 C36 121.4(3) .
C40 C41 H41 119.3 .
C39 C42 H42A 109.0 .
C39 C42 H42B 109.0 .
C39 C42 C43 112.9(3) .
H42A C42 H42B 107.8 .
C43 C42 H42A 109.0 .
C43 C42 H42B 109.0 .
C42 C43 H43A 108.9 .
C42 C43 H43B 108.9 .
H43A C43 H43B 107.7 .
C44 C43 C42 113.2(3) .
C44 C43 H43A 108.9 .
C44 C43 H43B 108.9 .
C43 C44 H44A 108.6 .
C43 C44 H44B 108.6 .
C43 C44 C45 114.7(3) .
H44A C44 H44B 107.6 .
C45 C44 H44A 108.6 .
C45 C44 H44B 108.6 .
C44 C45 H45A 108.2 .
C44 C45 H45B 108.2 .
H45A C45 H45B 107.4 .
C46 C45 C44 116.2(4) .
C46 C45 H45A 108.2 .
C46 C45 H45B 108.2 .
C45 C46 H46A 108.9 .
C45 C46 H46B 108.9 .
C45 C46 C47 113.6(4) .
H46A C46 H46B 107.7 .
C47 C46 H46A 108.9 .
C47 C46 H46B 108.9 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C67 S51 C64 90.75(17) .
C69 S52 C66 89.42(16) .
O51 C51 C52 127.1(3) .
O51 C51 C55 126.0(4) .
C55 C51 C52 106.8(3) .
C53 C52 C51 106.3(3) .
C63 C52 C51 126.6(3) .
C63 C52 C53 126.5(3) .
C52 C53 C54 107.5(3) .
C60 C53 C52 127.4(3) .
C60 C53 C54 125.0(3) .
C55 C54 C53 108.1(3) .
C59 C54 C53 131.8(3) .
C59 C54 C55 120.0(4) .
C54 C55 C51 109.8(3) .
C56 C55 C51 128.3(3) .
C56 C55 C54 121.9(3) .
C55 C56 H56 121.2 .
C57 C56 C55 117.7(4) .
C57 C56 H56 121.2 .
C56 C57 H57 119.7 .
C56 C57 C58 120.6(4) .
C58 C57 H57 119.7 .
C57 C58 H58 119.0 .
C59 C58 C57 121.9(4) .
C59 C58 H58 119.0 .
C54 C59 H59 121.0 .
C58 C59 C54 117.9(4) .
C58 C59 H59 121.0 .
C53 C60 C61 123.4(3) .
C53 C60 C62 123.2(4) .
C61 C60 C62 113.4(3) .
N51 C61 C60 178.0(4) .
N52 C62 C60 177.5(4) .
C52 C63 H63 113.2 .
C52 C63 C64 133.6(3) .
C64 C63 H63 113.2 .
C63 C64 S51 127.6(3) .
C65 C64 S51 111.2(2) .
C65 C64 C63 121.1(3) .
C64 C65 H65 123.6 .
C64 C65 C66 112.9(3) .
C66 C65 H65 123.6 .
C65 C66 S52 134.4(3) .
C65 C66 C67 112.4(3) .
C67 C66 S52 113.2(3) .
C66 C67 S51 112.7(3) .
C66 C67 C68 111.2(3) .
C68 C67 S51 136.1(3) .
C67 C68 C72 137.5(3) .
C69 C68 C67 111.7(3) .
C69 C68 C72 110.8(3) .
C68 C69 S52 114.5(2) .
C68 C69 C70 110.8(3) .
C70 C69 S52 134.5(3) .
C71 C70 C69 106.4(3) .
C73 C70 C69 131.1(3) 2_666
C73 C70 C71 122.4(3) 2_666
C70 C71 C72 111.7(3) .
C73 C71 C70 120.6(3) .
C73 C71 C72 127.7(3) .
C68 C72 C71 99.8(3) .
C68 C72 C74 107.4(3) .
C68 C72 C86 114.5(3) .
C71 C72 C74 112.6(3) .
C86 C72 C71 110.8(3) .
C86 C72 C74 111.2(3) .
C70 C73 C71 117.0(3) 2_666
C70 C73 H73 121.5 2_666
C71 C73 H73 121.5 .
C75 C74 C72 122.4(3) .
C79 C74 C72 120.3(3) .
C79 C74 C75 117.3(3) .
C74 C75 H75 119.3 .
C76 C75 C74 121.3(4) .
C76 C75 H75 119.3 .
C75 C76 H76 119.2 .
C77 C76 C75 121.6(3) .
C77 C76 H76 119.2 .
C76 C77 C78 116.9(4) .
C76 C77 C80 121.8(3) .
C78 C77 C80 121.3(4) .
C77 C78 H78 119.1 .
C79 C78 C77 121.8(4) .
C79 C78 H78 119.1 .
C74 C79 H79 119.4 .
C78 C79 C74 121.1(3) .
C78 C79 H79 119.4 .
C77 C80 H80A 108.3 .
C77 C80 H80B 108.3 .
C77 C80 C81 115.9(3) .
H80A C80 H80B 107.4 .
C81 C80 H80A 108.3 .
C81 C80 H80B 108.3 .
C80 C81 H81A 108.9 .
C80 C81 H81B 108.9 .
H81A C81 H81B 107.7 .
C82 C81 C80 113.5(4) .
C82 C81 H81A 108.9 .
C82 C81 H81B 108.9 .
C81 C82 H82A 108.5 .
C81 C82 H82B 108.5 .
C81 C82 C83 115.0(4) .
H82A C82 H82B 107.5 .
C83 C82 H82A 108.5 .
C83 C82 H82B 108.5 .
C82 C83 H83A 108.9 .
C82 C83 H83B 108.9 .
H83A C83 H83B 107.7 .
C84 C83 C82 113.5(4) .
C84 C83 H83A 108.9 .
C84 C83 H83B 108.9 .
C83 C84 H84A 108.6 .
C83 C84 H84B 108.6 .
C83 C84 C85 114.7(4) .
H84A C84 H84B 107.6 .
C85 C84 H84A 108.6 .
C85 C84 H84B 108.6 .
C84 C85 H85A 109.5 .
C84 C85 H85B 109.5 .
C84 C85 H85C 109.5 .
H85A C85 H85B 109.5 .
H85A C85 H85C 109.5 .
H85B C85 H85C 109.5 .
C87 C86 C72 122.8(3) .
C87 C86 C91 117.9(3) .
C91 C86 C72 119.3(3) .
C86 C87 H87 119.6 .
C88 C87 C86 120.8(3) .
C88 C87 H87 119.6 .
C87 C88 H88 119.3 .
C87 C88 C89 121.3(3) .
C89 C88 H88 119.3 .
C88 C89 C90 117.8(3) .
C88 C89 C92 122.8(3) .
C90 C89 C92 119.4(3) .
C89 C90 H90 119.5 .
C91 C90 C89 121.0(3) .
C91 C90 H90 119.5 .
C86 C91 H91 119.4 .
C90 C91 C86 121.1(3) .
C90 C91 H91 119.4 .
C89 C92 H92A 108.7 .
C89 C92 H92B 108.7 .
C89 C92 C93 114.3(3) .
H92A C92 H92B 107.6 .
C93 C92 H92A 108.7 .
C93 C92 H92B 108.7 .
C92 C93 H93A 108.7 .
C92 C93 H93B 108.7 .
C92 C93 C94 114.3(4) .
H93A C93 H93B 107.6 .
C94 C93 H93A 108.7 .
C94 C93 H93B 108.7 .
C93 C94 H94A 108.5 .
C93 C94 H94B 108.5 .
H94A C94 H94B 107.5 .
C95 C94 C93 115.0(4) .
C95 C94 H94A 108.5 .
C95 C94 H94B 108.5 .
C94 C95 H95A 108.3 .
C94 C95 H95B 108.3 .
C94 C95 C96 116.0(5) .
H95A C95 H95B 107.4 .
C96 C95 H95A 108.3 .
C96 C95 H95B 108.3 .
C95 C96 H96A 108.7 .
C95 C96 H96B 108.7 .
H96A C96 H96B 107.6 .
C97 C96 C95 114.0(4) .
C97 C96 H96A 108.7 .
C97 C96 H96B 108.7 .
C96 C97 H97A 109.5 .
C96 C97 H97B 109.5 .
C96 C97 H97C 109.5 .
H97A C97 H97B 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.755(3) .
S1 C17 1.711(3) .
S2 C16 1.731(3) .
S2 C19 1.717(3) .
O1 C1 1.221(4) .
N1 C11 1.151(5) .
N2 C12 1.153(5) .
C1 C2 1.470(5) .
C1 C5 1.481(5) .
C2 C3 1.457(4) .
C2 C13 1.367(5) .
C3 C4 1.477(5) .
C3 C10 1.375(5) .
C4 C5 1.396(5) .
C4 C9 1.392(5) .
C5 C6 1.384(5) .
C6 H6 0.9500 .
C6 C7 1.395(5) .
C7 H7 0.9500 .
C7 C8 1.390(6) .
C8 H8 0.9500 .
C8 C9 1.378(6) .
C9 H9 0.9500 .
C10 C11 1.439(6) .
C10 C12 1.433(5) .
C13 H13 0.9500 .
C13 C14 1.419(4) .
C14 C15 1.389(5) .
C15 H15 0.9500 .
C15 C16 1.402(4) .
C16 C17 1.403(4) .
C17 C18 1.423(4) .
C18 C19 1.375(5) .
C18 C22 1.521(4) .
C19 C20 1.453(4) .
C20 C21 1.408(4) .
C20 C23 1.395(5) .
C21 C22 1.538(4) .
C21 C23 1.381(4) 2_676
C22 C24 1.530(5) .
C22 C36 1.542(5) .
C23 H23 0.9500 .
C24 C25 1.392(5) .
C24 C29 1.399(4) .
C25 H25 0.9500 .
C25 C26 1.393(5) .
C26 H26 0.9500 .
C26 C27 1.397(5) .
C27 C28 1.398(5) .
C27 C30 1.500(5) .
C28 H28 0.9500 .
C28 C29 1.383(5) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.532(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.521(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.530(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.521(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.517(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.386(5) .
C36 C41 1.400(5) .
C37 H37 0.9500 .
C37 C38 1.385(5) .
C38 H38 0.9500 .
C38 C39 1.395(5) .
C39 C40 1.395(5) .
C39 C42 1.506(6) .
C40 H40 0.9500 .
C40 C41 1.375(5) .
C41 H41 0.9500 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.530(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.504(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.536(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.510(6) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.510(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
S51 C64 1.765(3) .
S51 C67 1.708(4) .
S52 C66 1.736(4) .
S52 C69 1.728(3) .
O51 C51 1.227(4) .
N51 C61 1.151(5) .
N52 C62 1.144(5) .
C51 C52 1.481(5) .
C51 C55 1.472(5) .
C52 C53 1.469(5) .
C52 C63 1.357(5) .
C53 C54 1.486(5) .
C53 C60 1.372(5) .
C54 C55 1.401(5) .
C54 C59 1.387(5) .
C55 C56 1.388(6) .
C56 H56 0.9500 .
C56 C57 1.381(5) .
C57 H57 0.9500 .
C57 C58 1.393(6) .
C58 H58 0.9500 .
C58 C59 1.383(6) .
C59 H59 0.9500 .
C60 C61 1.427(6) .
C60 C62 1.437(5) .
C63 H63 0.9500 .
C63 C64 1.431(5) .
C64 C65 1.386(5) .
C65 H65 0.9500 .
C65 C66 1.398(5) .
C66 C67 1.402(5) .
C67 C68 1.422(5) .
C68 C69 1.373(5) .
C68 C72 1.529(4) .
C69 C70 1.458(4) .
C70 C71 1.409(5) .
C70 C73 1.392(5) 2_666
C71 C72 1.537(5) .
C71 C73 1.394(4) .
C72 C74 1.538(5) .
C72 C86 1.532(5) .
C73 H73 0.9500 .
C74 C75 1.396(5) .
C74 C79 1.389(5) .
C75 H75 0.9500 .
C75 C76 1.389(5) .
C76 H76 0.9500 .
C76 C77 1.388(6) .
C77 C78 1.394(5) .
C77 C80 1.519(5) .
C78 H78 0.9500 .
C78 C79 1.389(5) .
C79 H79 0.9500 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C80 C81 1.519(6) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 C82 1.512(6) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82 C83 1.525(6) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C83 C84 1.506(7) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C84 C85 1.523(6) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.396(5) .
C86 C91 1.397(5) .
C87 H87 0.9500 .
C87 C88 1.386(5) .
C88 H88 0.9500 .
C88 C89 1.390(5) .
C89 C90 1.399(5) .
C89 C92 1.502(5) .
C90 H90 0.9500 .
C90 C91 1.379(5) .
C91 H91 0.9500 .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C92 C93 1.508(6) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93 C94 1.521(6) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 C95 1.493(6) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 C96 1.520(7) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C96 C97 1.508(7) .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
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_4
S1 C14 C15 C16 -1.6(4) . .
S1 C17 C18 C19 -178.3(3) . .
S1 C17 C18 C22 7.9(7) . .
S2 C16 C17 S1 178.85(19) . .
S2 C16 C17 C18 -0.3(4) . .
S2 C19 C20 C21 -176.0(3) . .
S2 C19 C20 C23 5.3(7) . .
O1 C1 C2 C3 172.8(4) . .
O1 C1 C2 C13 -14.4(7) . .
O1 C1 C5 C4 -175.9(4) . .
O1 C1 C5 C6 0.8(7) . .
C1 C2 C3 C4 7.6(4) . .
C1 C2 C3 C10 -165.0(4) . .
C1 C2 C13 C14 11.1(8) . .
C1 C5 C6 C7 -176.1(4) . .
C2 C1 C5 C4 3.9(5) . .
C2 C1 C5 C6 -179.3(4) . .
C2 C3 C4 C5 -5.2(5) . .
C2 C3 C4 C9 177.1(4) . .
C2 C3 C10 C11 -0.6(7) . .
C2 C3 C10 C12 176.1(4) . .
C2 C13 C14 S1 11.9(7) . .
C2 C13 C14 C15 -171.6(4) . .
C3 C2 C13 C14 -177.3(4) . .
C3 C4 C5 C1 0.7(5) . .
C3 C4 C5 C6 -176.3(4) . .
C3 C4 C9 C8 175.5(4) . .
C4 C3 C10 C11 -171.9(4) . .
C4 C3 C10 C12 4.9(7) . .
C4 C5 C6 C7 0.3(7) . .
C5 C1 C2 C3 -7.0(5) . .
C5 C1 C2 C13 165.7(4) . .
C5 C4 C9 C8 -1.9(6) . .
C5 C6 C7 C8 -2.0(7) . .
C6 C7 C8 C9 1.9(7) . .
C7 C8 C9 C4 0.2(7) . .
C9 C4 C5 C1 178.7(4) . .
C9 C4 C5 C6 1.7(6) . .
C10 C3 C4 C5 167.4(4) . .
C10 C3 C4 C9 -10.3(7) . .
C13 C2 C3 C4 -165.4(4) . .
C13 C2 C3 C10 22.1(7) . .
C13 C14 C15 C16 -178.6(4) . .
C14 S1 C17 C16 2.7(3) . .
C14 S1 C17 C18 -178.4(4) . .
C14 C15 C16 S2 179.8(3) . .
C14 C15 C16 C17 3.6(5) . .
C15 C16 C17 S1 -4.1(4) . .
C15 C16 C17 C18 176.7(3) . .
C16 S2 C19 C18 0.4(3) . .
C16 S2 C19 C20 177.3(4) . .
C16 C17 C18 C19 0.6(5) . .
C16 C17 C18 C22 -173.1(4) . .
C17 S1 C14 C13 176.0(4) . .
C17 S1 C14 C15 -0.6(3) . .
C17 C18 C19 S2 -0.6(4) . .
C17 C18 C19 C20 -178.3(3) . .
C17 C18 C22 C21 176.9(4) . .
C17 C18 C22 C24 -64.1(6) . .
C17 C18 C22 C36 59.7(5) . .
C18 C19 C20 C21 1.0(4) . .
C18 C19 C20 C23 -177.7(4) . .
C18 C22 C24 C25 -6.0(5) . .
C18 C22 C24 C29 172.2(3) . .
C18 C22 C36 C37 83.0(4) . .
C18 C22 C36 C41 -93.2(3) . .
C19 S2 C16 C15 -176.2(4) . .
C19 S2 C16 C17 0.0(3) . .
C19 C18 C22 C21 3.2(4) . .
C19 C18 C22 C24 122.1(3) . .
C19 C18 C22 C36 -114.1(3) . .
C19 C20 C21 C22 1.1(4) . .
C19 C20 C21 C23 -179.2(3) . 2_676
C19 C20 C23 C21 178.9(4) . 2_676
C20 C21 C22 C18 -2.5(4) . .
C20 C21 C22 C24 -123.8(3) . .
C20 C21 C22 C36 111.2(3) . .
C21 C20 C23 C21 0.3(6) . 2_676
C21 C22 C24 C25 106.4(3) . .
C21 C22 C24 C29 -75.4(4) . .
C21 C22 C36 C37 -26.1(4) . .
C21 C22 C36 C41 157.8(3) . .
C22 C18 C19 S2 174.9(3) . .
C22 C18 C19 C20 -2.8(4) . .
C22 C24 C25 C26 177.8(3) . .
C22 C24 C29 C28 -178.4(3) . .
C22 C36 C37 C38 -179.4(3) . .
C22 C36 C41 C40 179.6(3) . .
C23 C20 C21 C22 180.0(3) . .
C23 C20 C21 C23 -0.3(6) . 2_676
C23 C21 C22 C18 177.8(4) 2_676 .
C23 C21 C22 C24 56.5(5) 2_676 .
C23 C21 C22 C36 -68.5(4) 2_676 .
C24 C22 C36 C37 -151.2(3) . .
C24 C22 C36 C41 32.7(4) . .
C24 C25 C26 C27 0.2(6) . .
C25 C24 C29 C28 -0.1(5) . .
C25 C26 C27 C28 0.4(6) . .
C25 C26 C27 C30 179.3(3) . .
C26 C27 C28 C29 -1.0(6) . .
C26 C27 C30 C31 -86.5(4) . .
C27 C28 C29 C24 0.8(5) . .
C27 C30 C31 C32 -78.6(4) . .
C28 C27 C30 C31 92.3(5) . .
C29 C24 C25 C26 -0.4(5) . .
C30 C27 C28 C29 -179.8(4) . .
C30 C31 C32 C33 171.9(3) . .
C31 C32 C33 C34 175.6(4) . .
C32 C33 C34 C35 -71.6(5) . .
C36 C22 C24 C25 -128.0(3) . .
C36 C22 C24 C29 50.2(4) . .
C36 C37 C38 C39 0.0(5) . .
C37 C36 C41 C40 3.3(5) . .
C37 C38 C39 C40 3.0(5) . .
C37 C38 C39 C42 -174.3(3) . .
C38 C39 C40 C41 -2.8(5) . .
C38 C39 C42 C43 96.5(4) . .
C39 C40 C41 C36 -0.4(5) . .
C39 C42 C43 C44 178.0(4) . .
C40 C39 C42 C43 -80.6(4) . .
C41 C36 C37 C38 -3.1(5) . .
C42 C39 C40 C41 174.4(3) . .
C42 C43 C44 C45 177.6(4) . .
C43 C44 C45 C46 62.0(5) . .
C44 C45 C46 C47 58.7(5) . .
S51 C64 C65 C66 -0.3(4) . .
S51 C67 C68 C69 177.1(3) . .
S51 C67 C68 C72 -2.4(7) . .
S52 C66 C67 S51 -178.75(19) . .
S52 C66 C67 C68 -0.8(4) . .
S52 C69 C70 C71 -175.1(3) . .
S52 C69 C70 C73 0.5(6) . 2_666
O51 C51 C52 C53 -170.7(4) . .
O51 C51 C52 C63 17.7(6) . .
O51 C51 C55 C54 175.8(4) . .
O51 C51 C55 C56 -7.4(7) . .
C51 C52 C53 C54 -12.6(4) . .
C51 C52 C53 C60 163.7(4) . .
C51 C52 C63 C64 -10.6(7) . .
C51 C55 C56 C57 -174.3(4) . .
C52 C51 C55 C54 -6.7(4) . .
C52 C51 C55 C56 170.0(4) . .
C52 C53 C54 C55 8.7(4) . .
C52 C53 C54 C59 -167.8(4) . .
C52 C53 C60 C61 2.6(6) . .
C52 C53 C60 C62 -173.7(4) . .
C52 C63 C64 S51 -10.5(7) . .
C52 C63 C64 C65 172.4(4) . .
C53 C52 C63 C64 179.5(4) . .
C53 C54 C55 C51 -1.2(4) . .
C53 C54 C55 C56 -178.2(4) . .
C53 C54 C59 C58 175.4(4) . .
C54 C53 C60 C61 178.2(4) . .
C54 C53 C60 C62 1.9(6) . .
C54 C55 C56 C57 2.1(6) . .
C55 C51 C52 C53 11.8(4) . .
C55 C51 C52 C63 -159.7(4) . .
C55 C54 C59 C58 -0.8(6) . .
C55 C56 C57 C58 -1.0(7) . .
C56 C57 C58 C59 -0.9(7) . .
C57 C58 C59 C54 1.9(7) . .
C59 C54 C55 C51 175.8(4) . .
C59 C54 C55 C56 -1.2(6) . .
C60 C53 C54 C55 -167.7(4) . .
C60 C53 C54 C59 15.8(7) . .
C63 C52 C53 C54 158.9(4) . .
C63 C52 C53 C60 -24.8(6) . .
C63 C64 C65 C66 177.2(3) . .
C64 S51 C67 C66 -1.4(3) . .
C64 S51 C67 C68 -178.6(4) . .
C64 C65 C66 S52 179.6(3) . .
C64 C65 C66 C67 -0.8(5) . .
C65 C66 C67 S51 1.5(4) . .
C65 C66 C67 C68 179.5(3) . .
C66 S52 C69 C68 -1.3(3) . .
C66 S52 C69 C70 172.4(4) . .
C66 C67 C68 C69 -0.2(4) . .
C66 C67 C68 C72 -179.7(4) . .
C67 S51 C64 C63 -176.3(4) . .
C67 S51 C64 C65 0.9(3) . .
C67 C68 C69 S52 1.1(4) . .
C67 C68 C69 C70 -174.1(3) . .
C67 C68 C72 C71 172.4(4) . .
C67 C68 C72 C74 -69.9(5) . .
C67 C68 C72 C86 54.1(6) . .
C68 C69 C70 C71 -1.2(4) . .
C68 C69 C70 C73 174.4(3) . 2_666
C68 C72 C74 C75 -94.9(4) . .
C68 C72 C74 C79 82.0(4) . .
C68 C72 C86 C87 13.6(5) . .
C68 C72 C86 C91 -167.2(3) . .
C69 S52 C66 C65 -179.1(4) . .
C69 S52 C66 C67 1.2(3) . .
C69 C68 C72 C71 -7.0(4) . .
C69 C68 C72 C74 110.6(3) . .
C69 C68 C72 C86 -125.4(3) . .
C69 C70 C71 C72 -3.6(4) . .
C69 C70 C71 C73 175.9(3) . .
C70 C71 C72 C68 6.3(4) . .
C70 C71 C72 C74 -107.3(3) . .
C70 C71 C72 C86 127.4(3) . .
C70 C71 C73 C70 0.1(5) . 2_666
C71 C72 C74 C75 14.0(4) . .
C71 C72 C74 C79 -169.1(3) . .
C71 C72 C86 C87 -98.3(4) . .
C71 C72 C86 C91 80.9(4) . .
C72 C68 C69 S52 -179.3(2) . .
C72 C68 C69 C70 5.5(4) . .
C72 C71 C73 C70 179.5(3) . 2_666
C72 C74 C75 C76 177.4(3) . .
C72 C74 C79 C78 -178.2(3) . .
C72 C86 C87 C88 -179.1(3) . .
C72 C86 C91 C90 179.9(4) . .
C73 C70 C71 C72 -179.6(3) 2_666 .
C73 C70 C71 C73 -0.2(6) 2_666 .
C73 C71 C72 C68 -173.1(3) . .
C73 C71 C72 C74 73.3(4) . .
C73 C71 C72 C86 -52.1(4) . .
C74 C72 C86 C87 135.5(3) . .
C74 C72 C86 C91 -45.2(4) . .
C74 C75 C76 C77 1.1(5) . .
C75 C74 C79 C78 -1.0(5) . .
C75 C76 C77 C78 -1.9(5) . .
C75 C76 C77 C80 176.0(3) . .
C76 C77 C78 C79 1.2(5) . .
C76 C77 C80 C81 128.5(4) . .
C77 C78 C79 C74 0.2(6) . .
C77 C80 C81 C82 -63.0(5) . .
C78 C77 C80 C81 -53.6(5) . .
C79 C74 C75 C76 0.4(5) . .
C80 C77 C78 C79 -176.7(3) . .
C80 C81 C82 C83 -171.0(4) . .
C81 C82 C83 C84 -178.5(4) . .
C82 C83 C84 C85 -178.4(4) . .
C86 C72 C74 C75 139.1(3) . .
C86 C72 C74 C79 -43.9(4) . .
C86 C87 C88 C89 -1.1(6) . .
C87 C86 C91 C90 -0.8(6) . .
C87 C88 C89 C90 -0.3(6) . .
C87 C88 C89 C92 178.7(4) . .
C88 C89 C90 C91 1.2(6) . .
C88 C89 C92 C93 109.4(5) . .
C89 C90 C91 C86 -0.6(6) . .
C89 C92 C93 C94 167.7(4) . .
C90 C89 C92 C93 -71.6(5) . .
C91 C86 C87 C88 1.7(6) . .
C92 C89 C90 C91 -177.9(4) . .
C92 C93 C94 C95 -179.3(4) . .
C93 C94 C95 C96 172.7(4) . .
C94 C95 C96 C97 -70.6(6) . .
