#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:02:56 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128724.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_7128724
loop_
_publ_author_name
'Shibata, Takanori'
'Sekine, Ayato'
'Akino, Mika'
'Ito, Mamoru'
_publ_section_title
;
 Ni-catalyzed non-activated C-S bond cleavage at ambient temperature for
 the synthesis of sulfur-containing polycyclic compounds.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9048
_journal_page_last               9051
_journal_paper_doi               10.1039/d1cc03226g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C50 H38 O2 S2'
_chemical_formula_sum            'C50 H38 O2 S2'
_chemical_formula_weight         734.97
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.364(7)
_cell_angle_beta                 95.790(7)
_cell_angle_gamma                99.560(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5599(3)
_cell_length_b                   15.0534(6)
_cell_length_c                   17.4891(7)
_cell_measurement_reflns_used    15443
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.11
_cell_volume                     1870.42(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            20709
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         3.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0868P)²+0.7477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3260
_reflns_number_total             6654
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc03226g2.cif
_cod_data_source_block           20200909_NiC-S_offline
_cod_depositor_comments
'Adding full bibliography for 7128722--7128724.cif.'
_cod_database_code               7128724
_shelxl_version_number           2014/6
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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 0.17394(17) 0.09030(9) 0.40498(7) 0.0561(4) Uani 1 1 d . . . . .
S2 S -0.02145(17) 0.26051(10) 0.33692(7) 0.0590(4) Uani 1 1 d . . . . .
C3 C 0.4552(6) 0.1645(3) 0.5346(3) 0.0465(12) Uani 1 1 d . . . . .
C4 C 0.5156(6) 0.2434(3) 0.5035(2) 0.0437(12) Uani 1 1 d . . . . .
O5 O -0.4099(6) 0.3710(3) -0.0587(3) 0.0970(14) Uani 1 1 d . . . . .
C6 C 0.2136(6) 0.1861(3) 0.2424(3) 0.0460(12) Uani 1 1 d . . . . .
C7 C 0.4952(6) 0.3476(3) 0.4252(3) 0.0469(12) Uani 1 1 d . . . . .
C8 C 0.1589(7) 0.1553(3) 0.0201(3) 0.0479(12) Uani 1 1 d . . . . .
C9 C 0.6511(7) 0.3810(3) 0.4822(3) 0.0489(12) Uani 1 1 d . . . . .
O10 O -0.2466(6) 0.4574(4) -0.1222(2) 0.0974(13) Uani 1 1 d . . . . .
C11 C 0.1229(6) 0.2021(3) 0.1706(3) 0.0444(12) Uani 1 1 d . . . . .
C12 C 0.4048(6) 0.2592(3) 0.4355(3) 0.0458(12) Uani 1 1 d . . . . .
C13 C 0.1630(6) 0.2095(3) 0.3158(3) 0.0453(12) Uani 1 1 d . . . . .
C14 C 0.6666(7) 0.3141(3) 0.5286(3) 0.0476(12) Uani 1 1 d . . . . .
C15 C 0.4815(7) 0.0840(3) 0.0951(3) 0.0520(13) Uani 1 1 d . . . . .
H15 H 0.4787 0.0765 0.0393 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2614(6) 0.1960(3) 0.3883(3) 0.0468(12) Uani 1 1 d . . . . .
C17 C 0.3049(6) 0.0922(3) 0.4932(3) 0.0478(12) Uani 1 1 d . . . . .
C18 C -0.0235(6) 0.2541(3) 0.1755(3) 0.0460(12) Uani 1 1 d . . . . .
C19 C 0.3571(7) 0.1276(3) 0.1355(3) 0.0473(12) Uani 1 1 d . . . . .
C20 C 0.2841(7) 0.1904(3) -0.0224(3) 0.0520(13) Uani 1 1 d . . . . .
H20 H 0.4010 0.2240 0.0048 0.062 Uiso 1 1 calc R U . . .
C21 C -0.0086(7) 0.1050(3) -0.0219(3) 0.0540(13) Uani 1 1 d . . . . .
H21 H -0.0962 0.0787 0.0056 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3631(6) 0.1397(3) 0.2180(3) 0.0463(12) Uani 1 1 d . . . . .
C23 C 0.5372(6) 0.1568(3) 0.6070(3) 0.0523(13) Uani 1 1 d . . . . .
H23 H 0.6363 0.2049 0.6373 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0972(7) 0.2825(3) 0.1108(3) 0.0538(13) Uani 1 1 d . . . . .
H24 H -0.0472 0.2689 0.0623 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8265(6) 0.3260(3) 0.5890(3) 0.0473(12) Uani 1 1 d . . . . .
C26 C -0.0991(7) 0.2794(3) 0.2464(3) 0.0507(13) Uani 1 1 d . . . . .
C27 C 0.9416(7) 0.2624(4) 0.5759(3) 0.0554(13) Uani 1 1 d . . . . .
H27 H 0.9160 0.2107 0.5287 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6141(7) 0.0624(3) 0.2170(3) 0.0564(13) Uani 1 1 d . . . . .
H28 H 0.7026 0.0392 0.2444 0.068 Uiso 1 1 calc R U . . .
C29 C 0.2056(6) 0.1654(3) 0.1066(3) 0.0470(12) Uani 1 1 d . . . . .
C30 C 0.3370(7) 0.0117(3) 0.5938(3) 0.0551(13) Uani 1 1 d . . . . .
H30 H 0.2987 -0.0403 0.6133 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4489(7) 0.4015(4) 0.3752(3) 0.0528(13) Uani 1 1 d . . . . .
H31 H 0.3406 0.3806 0.3373 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6090(7) 0.0517(3) 0.1359(3) 0.0546(13) Uani 1 1 d . . . . .
H32 H 0.6946 0.0216 0.1082 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7652(6) 0.4652(3) 0.4881(3) 0.0539(13) Uani 1 1 d . . . . .
H33 H 0.8733 0.4868 0.5261 0.065 Uiso 1 1 calc R U . . .
C34 C -0.0500(7) 0.0926(3) -0.1037(3) 0.0592(14) Uani 1 1 d . . . . .
H34 H -0.1665 0.0586 -0.1312 0.071 Uiso 1 1 calc R U . . .
C35 C -0.3152(7) 0.3488(3) 0.1847(3) 0.0602(14) Uani 1 1 d . . . . .
H35 H -0.4171 0.3782 0.1868 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2504(7) 0.0169(3) 0.5233(3) 0.0533(13) Uani 1 1 d . . . . .
H36 H 0.1509 -0.0317 0.4943 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4799(7) 0.0823(4) 0.6362(3) 0.0570(14) Uani 1 1 d . . . . .
H37 H 0.5394 0.0796 0.6858 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0738(8) 0.1285(3) -0.1458(3) 0.0561(14) Uani 1 1 d . . . . .
C39 C 0.4919(7) 0.1067(3) 0.2589(3) 0.0531(13) Uani 1 1 d . . . . .
H39 H 0.4964 0.1144 0.3148 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7190(7) 0.5171(4) 0.4378(3) 0.0601(14) Uani 1 1 d . . . . .
H40 H 0.7954 0.5755 0.4415 0.072 Uiso 1 1 calc R U . . .
C41 C 1.1356(7) 0.3488(4) 0.7005(3) 0.0592(14) Uani 1 1 d . . . . .
C42 C -0.2456(7) 0.3261(3) 0.2504(3) 0.0580(14) Uani 1 1 d . . . . .
H42 H -0.2959 0.3418 0.2987 0.070 Uiso 1 1 calc R U . . .
C43 C 1.0940(7) 0.2742(4) 0.6318(3) 0.0598(14) Uani 1 1 d . . . . .
H43 H 1.1713 0.2300 0.6223 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8710(7) 0.4016(4) 0.6578(3) 0.0561(13) Uani 1 1 d . . . . .
H44 H 0.7955 0.4468 0.6672 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5630(7) 0.4853(4) 0.3820(3) 0.0576(14) Uani 1 1 d . . . . .
H45 H 0.5340 0.5220 0.3477 0.069 Uiso 1 1 calc R U . . .
C46 C 0.2417(7) 0.1772(3) -0.1035(3) 0.0568(14) Uani 1 1 d . . . . .
H46 H 0.3303 0.2022 -0.1312 0.068 Uiso 1 1 calc R U . . .
C47 C 1.0232(7) 0.4125(4) 0.7128(3) 0.0604(14) Uani 1 1 d . . . . .
H47 H 1.0505 0.4647 0.7597 0.073 Uiso 1 1 calc R U . . .
C48 C -0.2392(7) 0.3294(3) 0.1154(3) 0.0571(14) Uani 1 1 d . . . . .
H48 H -0.2845 0.3483 0.0708 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0274(8) 0.1138(4) -0.2349(3) 0.0795(18) Uani 1 1 d . . . . .
H49A H 0.1312 0.1441 -0.2546 0.095 Uiso 1 1 calc R U . . .
H49B H -0.0013 0.0463 -0.2628 0.095 Uiso 1 1 calc R U . . .
H49C H -0.0779 0.1415 -0.2453 0.095 Uiso 1 1 calc R U . . .
C50 C 1.3018(7) 0.3608(4) 0.7607(3) 0.0823(18) Uani 1 1 d . . . . .
H50A H 1.3653 0.3092 0.7423 0.099 Uiso 1 1 calc R U . . .
H50B H 1.3828 0.4209 0.7662 0.099 Uiso 1 1 calc R U . . .
H50C H 1.2653 0.3602 0.8128 0.099 Uiso 1 1 calc R U . . .
C51 C -0.3128(10) 0.3755(5) -0.1083(4) 0.085(2) Uani 1 1 d . . . . .
C52 C -0.1738(9) 0.5755(5) 0.0060(4) 0.106(2) Uani 1 1 d . . . . .
H52A H -0.2071 0.6318 0.0394 0.128 Uiso 1 1 calc R U . . .
H52B H -0.1859 0.5263 0.0334 0.128 Uiso 1 1 calc R U . . .
H52C H -0.0480 0.5908 -0.0030 0.128 Uiso 1 1 calc R U . . .
C53 C -0.2491(9) 0.2941(5) -0.1599(4) 0.105(2) Uani 1 1 d . . . . .
H53A H -0.1714 0.3163 -0.1954 0.126 Uiso 1 1 calc R U . . .
H53B H -0.1800 0.2655 -0.1259 0.126 Uiso 1 1 calc R U . . .
H53C H -0.3542 0.2473 -0.1923 0.126 Uiso 1 1 calc R U . . .
C54 C -0.2958(9) 0.5416(5) -0.0721(4) 0.097(2) Uani 1 1 d . . . . .
H54A H -0.4232 0.5267 -0.0632 0.117 Uiso 1 1 calc R U . . .
H54B H -0.2850 0.5914 -0.0997 0.117 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C16 S1 C17 104.2(2) . . ?
C13 S2 C26 103.2(2) . . ?
C23 C3 C17 116.2(4) . . ?
C23 C3 C4 122.6(4) . . ?
C17 C3 C4 121.2(4) . . ?
C14 C4 C3 130.5(4) . . ?
C14 C4 C12 108.4(4) . . ?
C3 C4 C12 121.0(4) . . ?
C13 C6 C11 125.0(4) . . ?
C13 C6 C22 128.1(4) . . ?
C11 C6 C22 106.9(4) . . ?
C9 C7 C31 119.8(5) . . ?
C9 C7 C12 107.2(4) . . ?
C31 C7 C12 132.9(5) . . ?
C21 C8 C20 117.9(4) . . ?
C21 C8 C29 120.6(4) . . ?
C20 C8 C29 121.3(4) . . ?
C33 C9 C7 120.9(5) . . ?
C33 C9 C14 129.6(5) . . ?
C7 C9 C14 109.5(4) . . ?
C51 O10 C54 116.5(5) . . ?
C29 C11 C18 130.2(4) . . ?
C29 C11 C6 108.8(4) . . ?
C18 C11 C6 120.9(4) . . ?
C16 C12 C7 128.6(4) . . ?
C16 C12 C4 124.3(4) . . ?
C7 C12 C4 106.6(4) . . ?
C6 C13 C16 124.0(4) . . ?
C6 C13 S2 124.1(3) . . ?
C16 C13 S2 111.9(3) . . ?
C4 C14 C9 108.1(4) . . ?
C4 C14 C25 129.8(4) . . ?
C9 C14 C25 122.1(4) . . ?
C32 C15 C19 119.6(4) . . ?
C32 C15 H15 120.2 . . ?
C19 C15 H15 120.2 . . ?
C12 C16 C13 123.5(4) . . ?
C12 C16 S1 123.9(4) . . ?
C13 C16 S1 112.6(3) . . ?
C36 C17 C3 120.4(4) . . ?
C36 C17 S1 115.3(4) . . ?
C3 C17 S1 124.3(4) . . ?
C26 C18 C24 116.0(4) . . ?
C26 C18 C11 121.1(4) . . ?
C24 C18 C11 122.8(4) . . ?
C15 C19 C22 120.0(5) . . ?
C15 C19 C29 130.8(4) . . ?
C22 C19 C29 109.2(4) . . ?
C46 C20 C8 120.9(5) . . ?
C46 C20 H20 119.6 . . ?
C8 C20 H20 119.5 . . ?
C8 C21 C34 120.6(5) . . ?
C8 C21 H21 119.7 . . ?
C34 C21 H21 119.7 . . ?
C39 C22 C19 120.1(5) . . ?
C39 C22 C6 133.0(4) . . ?
C19 C22 C6 106.8(4) . . ?
C37 C23 C3 122.5(5) . . ?
C37 C23 H23 118.8 . . ?
C3 C23 H23 118.8 . . ?
C48 C24 C18 122.2(5) . . ?
C48 C24 H24 118.9 . . ?
C18 C24 H24 118.9 . . ?
C44 C25 C27 118.1(5) . . ?
C44 C25 C14 122.0(5) . . ?
C27 C25 C14 119.8(4) . . ?
C18 C26 C42 121.4(4) . . ?
C18 C26 S2 125.1(4) . . ?
C42 C26 S2 113.5(4) . . ?
C25 C27 C43 120.1(5) . . ?
C25 C27 H27 119.9 . . ?
C43 C27 H27 119.9 . . ?
C32 C28 C39 120.8(5) . . ?
C32 C28 H28 119.6 . . ?
C39 C28 H28 119.6 . . ?
C11 C29 C19 108.3(4) . . ?
C11 C29 C8 131.0(4) . . ?
C19 C29 C8 120.6(4) . . ?
C36 C30 C37 119.6(5) . . ?
C36 C30 H30 120.2 . . ?
C37 C30 H30 120.2 . . ?
C45 C31 C7 118.7(5) . . ?
C45 C31 H31 120.7 . . ?
C7 C31 H31 120.7 . . ?
C15 C32 C28 120.5(5) . . ?
C15 C32 H32 119.7 . . ?
C28 C32 H32 119.7 . . ?
C9 C33 C40 118.7(5) . . ?
C9 C33 H33 120.7 . . ?
C40 C33 H33 120.7 . . ?
C38 C34 C21 121.5(5) . . ?
C38 C34 H34 119.3 . . ?
C21 C34 H34 119.3 . . ?
C42 C35 C48 120.6(5) . . ?
C42 C35 H35 119.7 . . ?
C48 C35 H35 119.7 . . ?
C30 C36 C17 121.2(4) . . ?
C30 C36 H36 119.4 . . ?
C17 C36 H36 119.4 . . ?
C30 C37 C23 120.1(4) . . ?
C30 C37 H37 119.9 . . ?
C23 C37 H37 119.9 . . ?
C34 C38 C46 117.4(4) . . ?
C34 C38 C49 120.9(5) . . ?
C46 C38 C49 121.7(5) . . ?
C28 C39 C22 118.9(5) . . ?
C28 C39 H39 120.6 . . ?
C22 C39 H39 120.6 . . ?
C45 C40 C33 120.7(5) . . ?
C45 C40 H40 119.6 . . ?
C33 C40 H40 119.6 . . ?
C47 C41 C43 118.5(5) . . ?
C47 C41 C50 120.7(5) . . ?
C43 C41 C50 120.8(5) . . ?
C35 C42 C26 119.7(5) . . ?
C35 C42 H42 120.2 . . ?
C26 C42 H42 120.2 . . ?
C41 C43 C27 121.4(5) . . ?
C41 C43 H43 119.3 . . ?
C27 C43 H43 119.3 . . ?
C47 C44 C25 121.1(5) . . ?
C47 C44 H44 119.4 . . ?
C25 C44 H44 119.4 . . ?
C31 C45 C40 121.2(5) . . ?
C31 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C20 C46 C38 121.7(5) . . ?
C20 C46 H46 119.1 . . ?
C38 C46 H46 119.1 . . ?
C41 C47 C44 120.7(5) . . ?
C41 C47 H47 119.6 . . ?
C44 C47 H47 119.6 . . ?
C35 C48 C24 119.9(4) . . ?
C35 C48 H48 120.1 . . ?
C24 C48 H48 120.1 . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C38 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 O10 122.0(7) . . ?
O5 C51 C53 125.4(7) . . ?
O10 C51 C53 112.6(6) . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 C52 109.7(5) . . ?
O10 C54 H54A 109.7 . . ?
C52 C54 H54A 109.7 . . ?
O10 C54 H54B 109.7 . . ?
C52 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
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 C16 1.729(5) . ?
S1 C17 1.738(5) . ?
S2 C13 1.726(5) . ?
S2 C26 1.743(5) . ?
C3 C23 1.394(6) . ?
C3 C17 1.417(6) . ?
C3 C4 1.458(6) . ?
C4 C14 1.370(6) . ?
C4 C12 1.479(6) . ?
O5 C51 1.199(7) . ?
C6 C13 1.349(6) . ?
C6 C11 1.465(6) . ?
C6 C22 1.467(6) . ?
C7 C9 1.392(6) . ?
C7 C31 1.397(6) . ?
C7 C12 1.457(6) . ?
C8 C21 1.384(6) . ?
C8 C20 1.382(6) . ?
C8 C29 1.479(6) . ?
C9 C33 1.382(6) . ?
C9 C14 1.463(6) . ?
O10 C51 1.345(7) . ?
O10 C54 1.464(7) . ?
C11 C29 1.372(6) . ?
C11 C18 1.455(6) . ?
C12 C16 1.350(6) . ?
C13 C16 1.484(6) . ?
C14 C25 1.476(6) . ?
C15 C32 1.370(6) . ?
C15 C19 1.382(6) . ?
C15 H15 0.9500 . ?
C17 C36 1.391(6) . ?
C18 C26 1.405(6) . ?
C18 C24 1.407(6) . ?
C19 C22 1.401(6) . ?
C19 C29 1.464(6) . ?
C20 C46 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C34 1.389(6) . ?
C21 H21 0.9500 . ?
C22 C39 1.383(6) . ?
C23 C37 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C48 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C44 1.387(6) . ?
C25 C27 1.388(6) . ?
C26 C42 1.405(6) . ?
C27 C43 1.388(6) . ?
C27 H27 0.9500 . ?
C28 C32 1.379(6) . ?
C28 C39 1.385(6) . ?
C28 H28 0.9500 . ?
C30 C36 1.363(6) . ?
C30 C37 1.373(6) . ?
C30 H30 0.9500 . ?
C31 C45 1.374(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C40 1.380(6) . ?
C33 H33 0.9500 . ?
C34 C38 1.376(6) . ?
C34 H34 0.9500 . ?
C35 C42 1.364(6) . ?
C35 C48 1.376(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C46 1.382(6) . ?
C38 C49 1.512(6) . ?
C39 H39 0.9500 . ?
C40 C45 1.380(6) . ?
C40 H40 0.9500 . ?
C41 C47 1.374(7) . ?
C41 C43 1.377(7) . ?
C41 C50 1.509(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C47 1.381(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.499(9) . ?
C52 C54 1.483(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
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
C23 C3 C4 C14 9.9(7) . . . . ?
C17 C3 C4 C14 -171.9(4) . . . . ?
C23 C3 C4 C12 -167.8(4) . . . . ?
C17 C3 C4 C12 10.4(6) . . . . ?
C31 C7 C9 C33 -2.7(7) . . . . ?
C12 C7 C9 C33 -179.1(4) . . . . ?
C31 C7 C9 C14 178.0(4) . . . . ?
C12 C7 C9 C14 1.5(5) . . . . ?
C13 C6 C11 C29 -177.1(4) . . . . ?
C22 C6 C11 C29 2.0(5) . . . . ?
C13 C6 C11 C18 5.9(7) . . . . ?
C22 C6 C11 C18 -175.0(4) . . . . ?
C9 C7 C12 C16 -171.4(4) . . . . ?
C31 C7 C12 C16 12.7(9) . . . . ?
C9 C7 C12 C4 1.1(5) . . . . ?
C31 C7 C12 C4 -174.7(5) . . . . ?
C14 C4 C12 C16 169.5(4) . . . . ?
C3 C4 C12 C16 -12.4(7) . . . . ?
C14 C4 C12 C7 -3.4(5) . . . . ?
C3 C4 C12 C7 174.7(4) . . . . ?
C11 C6 C13 C16 -177.5(4) . . . . ?
C22 C6 C13 C16 3.7(8) . . . . ?
C11 C6 C13 S2 1.3(7) . . . . ?
C22 C6 C13 S2 -177.6(4) . . . . ?
C26 S2 C13 C6 -4.6(5) . . . . ?
C26 S2 C13 C16 174.3(3) . . . . ?
C3 C4 C14 C9 -173.6(4) . . . . ?
C12 C4 C14 C9 4.3(5) . . . . ?
C3 C4 C14 C25 8.3(8) . . . . ?
C12 C4 C14 C25 -173.8(4) . . . . ?
C33 C9 C14 C4 177.0(5) . . . . ?
C7 C9 C14 C4 -3.8(5) . . . . ?
C33 C9 C14 C25 -4.7(7) . . . . ?
C7 C9 C14 C25 174.6(4) . . . . ?
C7 C12 C16 C13 -2.6(8) . . . . ?
C4 C12 C16 C13 -173.9(4) . . . . ?
C7 C12 C16 S1 176.6(4) . . . . ?
C4 C12 C16 S1 5.3(6) . . . . ?
C6 C13 C16 C12 85.7(6) . . . . ?
S2 C13 C16 C12 -93.2(5) . . . . ?
C6 C13 C16 S1 -93.6(5) . . . . ?
S2 C13 C16 S1 87.5(3) . . . . ?
C17 S1 C16 C12 2.3(5) . . . . ?
C17 S1 C16 C13 -178.3(3) . . . . ?
C23 C3 C17 C36 -2.4(7) . . . . ?
C4 C3 C17 C36 179.3(4) . . . . ?
C23 C3 C17 S1 176.3(3) . . . . ?
C4 C3 C17 S1 -2.1(6) . . . . ?
C16 S1 C17 C36 174.8(4) . . . . ?
C16 S1 C17 C3 -3.9(4) . . . . ?
C29 C11 C18 C26 174.9(4) . . . . ?
C6 C11 C18 C26 -8.8(7) . . . . ?
C29 C11 C18 C24 -5.5(8) . . . . ?
C6 C11 C18 C24 170.8(4) . . . . ?
C32 C15 C19 C22 0.8(7) . . . . ?
C32 C15 C19 C29 -177.8(4) . . . . ?
C21 C8 C20 C46 1.2(7) . . . . ?
C29 C8 C20 C46 177.3(4) . . . . ?
C20 C8 C21 C34 -1.6(7) . . . . ?
C29 C8 C21 C34 -177.7(4) . . . . ?
C15 C19 C22 C39 -0.9(7) . . . . ?
C29 C19 C22 C39 178.0(4) . . . . ?
C15 C19 C22 C6 -179.1(4) . . . . ?
C29 C19 C22 C6 -0.2(5) . . . . ?
C13 C6 C22 C39 0.1(9) . . . . ?
C11 C6 C22 C39 -178.9(5) . . . . ?
C13 C6 C22 C19 178.0(4) . . . . ?
C11 C6 C22 C19 -1.1(5) . . . . ?
C17 C3 C23 C37 1.7(7) . . . . ?
C4 C3 C23 C37 -180.0(5) . . . . ?
C26 C18 C24 C48 -2.2(7) . . . . ?
C11 C18 C24 C48 178.1(4) . . . . ?
C4 C14 C25 C44 -117.9(5) . . . . ?
C9 C14 C25 C44 64.2(6) . . . . ?
C4 C14 C25 C27 64.8(7) . . . . ?
C9 C14 C25 C27 -113.1(5) . . . . ?
C24 C18 C26 C42 3.1(7) . . . . ?
C11 C18 C26 C42 -177.2(4) . . . . ?
C24 C18 C26 S2 -175.0(4) . . . . ?
C11 C18 C26 S2 4.6(6) . . . . ?
C13 S2 C26 C18 1.6(5) . . . . ?
C13 S2 C26 C42 -176.6(4) . . . . ?
C44 C25 C27 C43 1.5(7) . . . . ?
C14 C25 C27 C43 178.8(4) . . . . ?
C18 C11 C29 C19 174.5(4) . . . . ?
C6 C11 C29 C19 -2.1(5) . . . . ?
C18 C11 C29 C8 -9.3(8) . . . . ?
C6 C11 C29 C8 174.1(4) . . . . ?
C15 C19 C29 C11 -179.8(5) . . . . ?
C22 C19 C29 C11 1.5(5) . . . . ?
C15 C19 C29 C8 3.5(7) . . . . ?
C22 C19 C29 C8 -175.2(4) . . . . ?
C21 C8 C29 C11 -58.0(7) . . . . ?
C20 C8 C29 C11 126.1(5) . . . . ?
C21 C8 C29 C19 117.9(5) . . . . ?
C20 C8 C29 C19 -58.1(6) . . . . ?
C9 C7 C31 C45 2.3(7) . . . . ?
C12 C7 C31 C45 177.7(5) . . . . ?
C19 C15 C32 C28 -0.1(7) . . . . ?
C39 C28 C32 C15 -0.6(7) . . . . ?
C7 C9 C33 C40 1.9(7) . . . . ?
C14 C9 C33 C40 -179.0(4) . . . . ?
C8 C21 C34 C38 0.9(7) . . . . ?
C37 C30 C36 C17 0.4(7) . . . . ?
C3 C17 C36 C30 1.4(7) . . . . ?
S1 C17 C36 C30 -177.4(4) . . . . ?
C36 C30 C37 C23 -1.1(7) . . . . ?
C3 C23 C37 C30 0.0(7) . . . . ?
C21 C34 C38 C46 0.2(7) . . . . ?
C21 C34 C38 C49 179.5(4) . . . . ?
C32 C28 C39 C22 0.4(7) . . . . ?
C19 C22 C39 C28 0.3(7) . . . . ?
C6 C22 C39 C28 177.9(5) . . . . ?
C9 C33 C40 C45 -0.7(7) . . . . ?
C48 C35 C42 C26 -2.3(7) . . . . ?
C18 C26 C42 C35 -0.9(7) . . . . ?
S2 C26 C42 C35 177.4(4) . . . . ?
C47 C41 C43 C27 -0.6(7) . . . . ?
C50 C41 C43 C27 -180.0(4) . . . . ?
C25 C27 C43 C41 -0.5(7) . . . . ?
C27 C25 C44 C47 -1.5(7) . . . . ?
C14 C25 C44 C47 -178.7(4) . . . . ?
C7 C31 C45 C40 -1.2(7) . . . . ?
C33 C40 C45 C31 0.4(7) . . . . ?
C8 C20 C46 C38 -0.2(7) . . . . ?
C34 C38 C46 C20 -0.6(7) . . . . ?
C49 C38 C46 C20 -179.8(4) . . . . ?
C43 C41 C47 C44 0.6(7) . . . . ?
C50 C41 C47 C44 180.0(4) . . . . ?
C25 C44 C47 C41 0.4(8) . . . . ?
C42 C35 C48 C24 3.2(7) . . . . ?
C18 C24 C48 C35 -0.9(7) . . . . ?
C54 O10 C51 O5 1.4(9) . . . . ?
C54 O10 C51 C53 -177.6(5) . . . . ?
C51 O10 C54 C52 82.1(7) . . . . ?
