#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/71/1567157.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_1567157
loop_
_publ_author_name
'Yang, Liangkun'
'Li, Wang-Yuren'
'Hou, Liuzhen'
'Zhan, Tangyu'
'Cao, Weidi'
'Liu, Xiaohua'
'Feng, Xiaoming'
_publ_section_title
;
 NickelII-catalyzed asymmetric photoenolization/Mannich reaction of
 (2-alkylphenyl) ketones
;
_journal_issue                   29
_journal_name_full               'Chemical Science'
_journal_page_first              8576
_journal_page_last               8582
_journal_paper_doi               10.1039/D2SC02721F
_journal_volume                  13
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H25 N O4 S'
_chemical_formula_sum            'C30 H25 N O4 S'
_chemical_formula_weight         495.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6145(2)
_cell_length_b                   18.9746(4)
_cell_length_c                   26.9615(6)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      80.19
_cell_measurement_theta_min      2.85
_cell_volume                     4918.62(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32840
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.527
_diffrn_reflns_theta_min         2.848
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       flake
_exptl_crystal_F_000             2080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, PE'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
; 
 Flack x determined using 4228 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.030(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0319
_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)+(0.0398P)²+0.7264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                9982
_reflns_number_total             10276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02721f2.cif
_cod_data_source_block           way020
_cod_depositor_comments
;
Adding full bibliography for 1567156--1567157.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H50 N2 O8 S2'
_cod_original_formula_weight         991.14
_cod_original_formula_moiety         '2(C30 H25 N O4 S)'
_cod_original_formula_units_Z            4
_cod_database_code               1567157
_shelx_shelxl_version_number     2019/1
_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_min   0.572
_shelx_estimated_absorpt_t_max   0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S1A S 0.35281(5) 0.20871(3) 0.26401(2) 0.02271(11) Uani 1 1 d . . . . .
O1A O 0.44652(17) 0.22135(9) 0.22333(6) 0.0336(4) Uani 1 1 d . . . . .
O2A O 0.27939(19) 0.26982(8) 0.28140(7) 0.0354(4) Uani 1 1 d . . . . .
O3A O 0.04406(19) 0.03193(9) 0.32710(7) 0.0395(4) Uani 1 1 d . . . . .
O4A O 0.06810(16) 0.14972(8) 0.32605(6) 0.0286(3) Uani 1 1 d . . . . .
N1A N 0.25102(18) 0.14266(9) 0.25004(6) 0.0204(3) Uani 1 1 d . . . . .
C1A C 0.4266(2) 0.16372(11) 0.31394(8) 0.0245(4) Uani 1 1 d . . . . .
C2A C 0.5344(2) 0.18793(13) 0.34399(9) 0.0304(5) Uani 1 1 d . . . . .
H2A H 0.579317 0.231589 0.337572 0.037 Uiso 1 1 calc R U . . .
C3A C 0.5736(2) 0.14577(14) 0.38368(9) 0.0336(5) Uani 1 1 d . . . . .
H3A H 0.648065 0.160197 0.404481 0.040 Uiso 1 1 calc R U . . .
C4A C 0.5051(2) 0.08268(14) 0.39337(9) 0.0330(5) Uani 1 1 d . . . . .
H4A H 0.532784 0.054803 0.420930 0.040 Uiso 1 1 calc R U . . .
C5A C 0.3968(2) 0.05992(12) 0.36324(8) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.349987 0.016927 0.370096 0.034 Uiso 1 1 calc R U . . .
C6A C 0.3582(2) 0.10117(11) 0.32287(7) 0.0230(4) Uani 1 1 d . . . . .
C11A C 0.2437(2) 0.08498(10) 0.28587(7) 0.0202(4) Uani 1 1 d . . . . .
C12A C 0.2658(2) 0.01405(10) 0.25864(8) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.235877 -0.024427 0.281615 0.027 Uiso 1 1 calc R U . . .
C13A C 0.1728(2) 0.01088(11) 0.21320(7) 0.0225(4) Uani 1 1 d . . . . .
C14A C 0.1280(2) -0.05512(12) 0.19598(8) 0.0290(4) Uani 1 1 d . . . . .
H14A H 0.155464 -0.096574 0.213138 0.035 Uiso 1 1 calc R U . . .
C15A C 0.0445(3) -0.06073(13) 0.15440(9) 0.0334(5) Uani 1 1 d . . . . .
H15A H 0.011549 -0.105609 0.144083 0.040 Uiso 1 1 calc R U . . .
C16A C 0.0085(2) -0.00059(13) 0.12763(9) 0.0324(5) Uani 1 1 d . . . . .
H16A H -0.046556 -0.004348 0.098496 0.039 Uiso 1 1 calc R U . . .
C17A C 0.0537(2) 0.06452(12) 0.14388(8) 0.0271(4) Uani 1 1 d . . . . .
H17A H 0.030899 0.105504 0.125352 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1329(2) 0.07099(11) 0.18730(7) 0.0220(4) Uani 1 1 d . . . . .
C19A C 0.1634(2) 0.14523(10) 0.20538(7) 0.0206(4) Uani 1 1 d . . . . .
H19A H 0.219146 0.168979 0.178899 0.025 Uiso 1 1 calc R U . . .
C21A C 0.4185(2) 0.00127(11) 0.24580(8) 0.0256(4) Uani 1 1 d . . . . .
C22A C 0.4874(2) 0.04049(11) 0.20982(8) 0.0276(4) Uani 1 1 d . . . . .
H22A H 0.437902 0.074697 0.191114 0.033 Uiso 1 1 calc R U . . .
C23A C 0.6287(2) 0.02994(13) 0.20105(10) 0.0355(5) Uani 1 1 d . . . . .
H23A H 0.675151 0.057930 0.176974 0.043 Uiso 1 1 calc R U . . .
C24A C 0.7016(3) -0.02030(16) 0.22669(11) 0.0452(6) Uani 1 1 d . . . . .
H24A H 0.797870 -0.027157 0.220489 0.054 Uiso 1 1 calc R U . . .
C25A C 0.6336(3) -0.06090(17) 0.26167(12) 0.0490(7) Uani 1 1 d . . . . .
H25A H 0.683231 -0.096333 0.279190 0.059 Uiso 1 1 calc R U . . .
C26A C 0.4929(3) -0.05023(14) 0.27141(10) 0.0377(5) Uani 1 1 d . . . . .
H26A H 0.447332 -0.078233 0.295683 0.045 Uiso 1 1 calc R U . . .
C31A C 0.0298(2) 0.18827(11) 0.21200(7) 0.0224(4) Uani 1 1 d . . . . .
C32A C -0.0961(2) 0.15723(12) 0.22482(8) 0.0263(4) Uani 1 1 d . . . . .
H32A H -0.099783 0.107843 0.230446 0.032 Uiso 1 1 calc R U . . .
C33A C -0.2165(2) 0.19708(14) 0.22956(9) 0.0349(5) Uani 1 1 d . . . . .
H33A H -0.301560 0.175091 0.238573 0.042 Uiso 1 1 calc R U . . .
C34A C -0.2118(3) 0.26963(15) 0.22102(10) 0.0397(6) Uani 1 1 d . . . . .
H34A H -0.293900 0.297230 0.223774 0.048 Uiso 1 1 calc R U . . .
C35A C -0.0867(3) 0.30097(13) 0.20853(9) 0.0372(5) Uani 1 1 d . . . . .
H35A H -0.082875 0.350418 0.203178 0.045 Uiso 1 1 calc R U . . .
C36A C 0.0329(3) 0.26090(12) 0.20375(8) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.117866 0.283030 0.194771 0.035 Uiso 1 1 calc R U . . .
C41A C 0.1048(2) 0.08445(11) 0.31493(8) 0.0245(4) Uani 1 1 d . . . . .
C42A C -0.0630(2) 0.15981(13) 0.35221(9) 0.0317(5) Uani 1 1 d . . . . .
H42A H -0.058084 0.139721 0.386054 0.038 Uiso 1 1 calc R U . . .
H42B H -0.140437 0.136993 0.334089 0.038 Uiso 1 1 calc R U . . .
C43A C -0.0834(3) 0.23858(14) 0.35427(10) 0.0385(5) Uani 1 1 d . . . . .
H43A H -0.169881 0.249275 0.371987 0.058 Uiso 1 1 calc R U . . .
H43B H -0.088757 0.257384 0.320472 0.058 Uiso 1 1 calc R U . . .
H43C H -0.004850 0.260255 0.371695 0.058 Uiso 1 1 calc R U . . .
S1B S 0.31850(5) 0.47131(3) 0.50727(2) 0.02411(11) Uani 1 1 d . . . . .
O1B O 0.31263(18) 0.42232(10) 0.54774(6) 0.0369(4) Uani 1 1 d . . . . .
O2B O 0.20055(16) 0.51629(10) 0.50201(8) 0.0396(4) Uani 1 1 d . . . . .
O3B O 0.63925(19) 0.60475(10) 0.41169(8) 0.0419(4) Uani 1 1 d . . . . .
O4B O 0.41532(17) 0.60431(8) 0.43438(7) 0.0320(3) Uani 1 1 d . . . . .
N1B N 0.46666(17) 0.51370(9) 0.50936(6) 0.0220(3) Uani 1 1 d . . . . .
C1B C 0.3575(2) 0.43100(10) 0.45067(8) 0.0230(4) Uani 1 1 d . . . . .
C2B C 0.2736(3) 0.38374(11) 0.42529(9) 0.0305(5) Uani 1 1 d . . . . .
H2B H 0.186118 0.369466 0.438208 0.037 Uiso 1 1 calc R U . . .
C3B C 0.3220(3) 0.35816(12) 0.38048(9) 0.0368(5) Uani 1 1 d . . . . .
H3B H 0.267394 0.325713 0.362036 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4503(3) 0.37976(12) 0.36237(9) 0.0361(5) Uani 1 1 d . . . . .
H4B H 0.482826 0.361046 0.331823 0.043 Uiso 1 1 calc R U . . .
C5B C 0.5320(3) 0.42797(12) 0.38774(8) 0.0290(4) Uani 1 1 d . . . . .
H5B H 0.619009 0.442796 0.374667 0.035 Uiso 1 1 calc R U . . .
C6B C 0.4838(2) 0.45409(10) 0.43272(7) 0.0220(4) Uani 1 1 d . . . . .
C11B C 0.5521(2) 0.51013(10) 0.46441(7) 0.0204(4) Uani 1 1 d . . . . .
C12B C 0.7044(2) 0.49430(10) 0.47729(7) 0.0214(4) Uani 1 1 d . . . . .
H12B H 0.761047 0.503999 0.446938 0.026 Uiso 1 1 calc R U . . .
C13B C 0.7523(2) 0.54496(11) 0.51717(8) 0.0239(4) Uani 1 1 d . . . . .
C14B C 0.8921(2) 0.56497(12) 0.51790(10) 0.0323(5) Uani 1 1 d . . . . .
H14B H 0.952842 0.548730 0.492580 0.039 Uiso 1 1 calc R U . . .
C15B C 0.9432(3) 0.60816(14) 0.55503(11) 0.0389(6) Uani 1 1 d . . . . .
H15B H 1.038500 0.621327 0.555289 0.047 Uiso 1 1 calc R U . . .
C16B C 0.8545(3) 0.63203(13) 0.59176(10) 0.0387(6) Uani 1 1 d . . . . .
H16B H 0.889067 0.661349 0.617524 0.046 Uiso 1 1 calc R U . . .
C17B C 0.7150(3) 0.61323(12) 0.59104(9) 0.0313(5) Uani 1 1 d . . . . .
H17B H 0.654534 0.630114 0.616234 0.038 Uiso 1 1 calc R U . . .
C18B C 0.6626(2) 0.56961(10) 0.55354(8) 0.0240(4) Uani 1 1 d . . . . .
C19B C 0.5088(2) 0.55075(11) 0.55523(7) 0.0223(4) Uani 1 1 d . . . . .
H19B H 0.496225 0.516785 0.583233 0.027 Uiso 1 1 calc R U . . .
C21B C 0.7347(2) 0.41837(10) 0.49318(8) 0.0235(4) Uani 1 1 d . . . . .
C22B C 0.8308(5) 0.38033(16) 0.46663(12) 0.0647(11) Uani 1 1 d . . . . .
H22B H 0.868882 0.400011 0.437222 0.078 Uiso 1 1 calc R U . . .
C23B C 0.8737(5) 0.31347(17) 0.48179(13) 0.0718(13) Uani 1 1 d . . . . .
H23B H 0.941584 0.288488 0.463173 0.086 Uiso 1 1 calc R U . . .
C24B C 0.8177(3) 0.28405(13) 0.52357(10) 0.0445(6) Uani 1 1 d . . . . .
H24B H 0.845526 0.238324 0.533924 0.053 Uiso 1 1 calc R U . . .
C25B C 0.7206(3) 0.32114(14) 0.55048(11) 0.0440(6) Uani 1 1 d . . . . .
H25B H 0.680468 0.300699 0.579283 0.053 Uiso 1 1 calc R U . . .
C26B C 0.6810(3) 0.38855(13) 0.53569(10) 0.0368(5) Uani 1 1 d . . . . .
H26B H 0.616198 0.414304 0.555150 0.044 Uiso 1 1 calc R U . . .
C31B C 0.4181(2) 0.61468(12) 0.56661(9) 0.0297(5) Uani 1 1 d . . . . .
C32B C 0.4366(3) 0.67811(14) 0.54156(11) 0.0451(6) Uani 1 1 d . . . . .
H32B H 0.505842 0.682341 0.516586 0.054 Uiso 1 1 calc R U . . .
C33B C 0.3518(4) 0.73569(16) 0.55366(14) 0.0627(11) Uani 1 1 d . . . . .
H33B H 0.362612 0.778999 0.536407 0.075 Uiso 1 1 calc R U . . .
C34B C 0.2523(4) 0.7299(2) 0.59058(15) 0.0637(11) Uani 1 1 d . . . . .
H34B H 0.195139 0.769129 0.598496 0.076 Uiso 1 1 calc R U . . .
C35B C 0.2362(3) 0.66790(19) 0.61564(13) 0.0553(9) Uani 1 1 d . . . . .
H35B H 0.168812 0.664439 0.641296 0.066 Uiso 1 1 calc R U . . .
C36B C 0.3183(2) 0.60956(16) 0.60377(10) 0.0403(6) Uani 1 1 d . . . . .
H36B H 0.305913 0.566392 0.621065 0.048 Uiso 1 1 calc R U . . .
C41B C 0.5435(2) 0.57961(10) 0.43390(8) 0.0231(4) Uani 1 1 d . . . . .
C42B C 0.3880(3) 0.66946(12) 0.40755(10) 0.0339(5) Uani 1 1 d . . . . .
H42C H 0.414909 0.664634 0.372269 0.041 Uiso 1 1 calc R U . . .
H42D H 0.441023 0.709008 0.422275 0.041 Uiso 1 1 calc R U . . .
C43B C 0.2347(3) 0.68207(16) 0.41219(13) 0.0485(7) Uani 1 1 d . . . . .
H43D H 0.208661 0.723262 0.392332 0.073 Uiso 1 1 calc R U . . .
H43E H 0.211215 0.690594 0.447047 0.073 Uiso 1 1 calc R U . . .
H43F H 0.184061 0.640606 0.400230 0.073 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 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A S1A O1A 114.95(11) . . ?
O2A S1A N1A 113.58(10) . . ?
O1A S1A N1A 109.08(9) . . ?
O2A S1A C1A 110.07(10) . . ?
O1A S1A C1A 114.50(10) . . ?
N1A S1A C1A 92.65(9) . . ?
C41A O4A C42A 117.64(18) . . ?
C11A N1A C19A 122.58(15) . . ?
C11A N1A S1A 116.80(13) . . ?
C19A N1A S1A 120.43(13) . . ?
C6A C1A C2A 122.5(2) . . ?
C6A C1A S1A 111.23(16) . . ?
C2A C1A S1A 126.14(17) . . ?
C3A C2A C1A 117.4(2) . . ?
C2A C3A C4A 120.8(2) . . ?
C5A C4A C3A 120.8(2) . . ?
C4A C5A C6A 118.9(2) . . ?
C1A C6A C5A 119.6(2) . . ?
C1A C6A C11A 113.94(18) . . ?
C5A C6A C11A 126.46(19) . . ?
N1A C11A C6A 104.36(16) . . ?
N1A C11A C12A 109.33(15) . . ?
C6A C11A C12A 112.83(16) . . ?
N1A C11A C41A 112.40(16) . . ?
C6A C11A C41A 107.12(15) . . ?
C12A C11A C41A 110.68(16) . . ?
C13A C12A C21A 112.13(17) . . ?
C13A C12A C11A 109.65(16) . . ?
C21A C12A C11A 112.21(16) . . ?
C18A C13A C14A 118.72(19) . . ?
C18A C13A C12A 122.36(18) . . ?
C14A C13A C12A 118.90(18) . . ?
C15A C14A C13A 121.0(2) . . ?
C14A C15A C16A 120.0(2) . . ?
C17A C16A C15A 119.4(2) . . ?
C16A C17A C18A 120.9(2) . . ?
C13A C18A C17A 119.82(19) . . ?
C13A C18A C19A 123.07(17) . . ?
C17A C18A C19A 117.01(18) . . ?
N1A C19A C18A 110.04(16) . . ?
N1A C19A C31A 113.75(15) . . ?
C18A C19A C31A 111.67(16) . . ?
C22A C21A C26A 118.4(2) . . ?
C22A C21A C12A 122.09(19) . . ?
C26A C21A C12A 119.5(2) . . ?
C21A C22A C23A 120.4(2) . . ?
C24A C23A C22A 120.8(2) . . ?
C23A C24A C25A 119.4(2) . . ?
C24A C25A C26A 120.4(3) . . ?
C25A C26A C21A 120.5(3) . . ?
C32A C31A C36A 118.5(2) . . ?
C32A C31A C19A 122.21(18) . . ?
C36A C31A C19A 119.29(19) . . ?
C33A C32A C31A 121.2(2) . . ?
C32A C33A C34A 119.7(2) . . ?
C35A C34A C33A 119.5(2) . . ?
C34A C35A C36A 120.6(2) . . ?
C35A C36A C31A 120.6(2) . . ?
O3A C41A O4A 125.8(2) . . ?
O3A C41A C11A 124.3(2) . . ?
O4A C41A C11A 109.81(17) . . ?
O4A C42A C43A 105.1(2) . . ?
O2B S1B O1B 115.60(12) . . ?
O2B S1B N1B 113.67(10) . . ?
O1B S1B N1B 109.05(10) . . ?
O2B S1B C1B 110.22(11) . . ?
O1B S1B C1B 112.88(10) . . ?
N1B S1B C1B 93.35(9) . . ?
C41B O4B C42B 117.73(18) . . ?
C11B N1B C19B 124.04(16) . . ?
C11B N1B S1B 115.88(13) . . ?
C19B N1B S1B 120.05(14) . . ?
C6B C1B C2B 123.0(2) . . ?
C6B C1B S1B 110.88(15) . . ?
C2B C1B S1B 126.10(18) . . ?
C3B C2B C1B 117.5(2) . . ?
C2B C3B C4B 120.2(2) . . ?
C5B C4B C3B 121.7(2) . . ?
C4B C5B C6B 118.5(2) . . ?
C1B C6B C5B 119.1(2) . . ?
C1B C6B C11B 114.01(18) . . ?
C5B C6B C11B 126.8(2) . . ?
N1B C11B C6B 104.85(15) . . ?
N1B C11B C12B 110.90(15) . . ?
C6B C11B C12B 113.83(17) . . ?
N1B C11B C41B 111.61(16) . . ?
C6B C11B C41B 105.88(16) . . ?
C12B C11B C41B 109.63(16) . . ?
C13B C12B C21B 109.92(16) . . ?
C13B C12B C11B 109.08(16) . . ?
C21B C12B C11B 115.41(16) . . ?
C18B C13B C14B 119.8(2) . . ?
C18B C13B C12B 121.77(18) . . ?
C14B C13B C12B 118.39(19) . . ?
C15B C14B C13B 120.9(2) . . ?
C16B C15B C14B 119.5(2) . . ?
C15B C16B C17B 120.1(2) . . ?
C16B C17B C18B 120.7(2) . . ?
C13B C18B C17B 119.0(2) . . ?
C13B C18B C19B 123.11(18) . . ?
C17B C18B C19B 117.85(19) . . ?
N1B C19B C18B 110.66(16) . . ?
N1B C19B C31B 112.93(16) . . ?
C18B C19B C31B 111.99(17) . . ?
C22B C21B C26B 118.0(2) . . ?
C22B C21B C12B 118.48(19) . . ?
C26B C21B C12B 123.20(19) . . ?
C21B C22B C23B 121.6(3) . . ?
C24B C23B C22B 119.7(3) . . ?
C23B C24B C25B 119.5(2) . . ?
C24B C25B C26B 120.3(2) . . ?
C21B C26B C25B 120.8(2) . . ?
C36B C31B C32B 119.9(2) . . ?
C36B C31B C19B 118.9(2) . . ?
C32B C31B C19B 121.1(2) . . ?
C31B C32B C33B 119.1(3) . . ?
C34B C33B C32B 120.5(3) . . ?
C35B C34B C33B 120.2(3) . . ?
C34B C35B C36B 120.3(3) . . ?
C31B C36B C35B 120.0(3) . . ?
O3B C41B O4B 125.58(19) . . ?
O3B C41B C11B 124.14(19) . . ?
O4B C41B C11B 110.22(17) . . ?
O4B C42B C43B 105.7(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
S1A O2A 1.4362(17) . ?
S1A O1A 1.4395(17) . ?
S1A N1A 1.6342(17) . ?
S1A C1A 1.745(2) . ?
O3A C41A 1.201(3) . ?
O4A C41A 1.322(3) . ?
O4A C42A 1.457(3) . ?
N1A C11A 1.462(2) . ?
N1A C19A 1.470(2) . ?
C1A C6A 1.378(3) . ?
C1A C2A 1.393(3) . ?
C2A C3A 1.388(3) . ?
C3A C4A 1.391(4) . ?
C4A C5A 1.389(3) . ?
C5A C6A 1.391(3) . ?
C6A C11A 1.517(3) . ?
C11A C12A 1.548(3) . ?
C11A C41A 1.548(3) . ?
C12A C13A 1.518(3) . ?
C12A C21A 1.527(3) . ?
C13A C18A 1.391(3) . ?
C13A C14A 1.404(3) . ?
C14A C15A 1.383(3) . ?
C15A C16A 1.394(4) . ?
C16A C17A 1.381(3) . ?
C17A C18A 1.402(3) . ?
C18A C19A 1.519(3) . ?
C19A C31A 1.533(3) . ?
C21A C22A 1.391(3) . ?
C21A C26A 1.394(3) . ?
C22A C23A 1.393(3) . ?
C23A C24A 1.370(4) . ?
C24A C25A 1.382(5) . ?
C25A C26A 1.393(4) . ?
C31A C32A 1.389(3) . ?
C31A C36A 1.396(3) . ?
C32A C33A 1.389(3) . ?
C33A C34A 1.396(4) . ?
C34A C35A 1.383(4) . ?
C35A C36A 1.385(3) . ?
C42A C43A 1.508(4) . ?
S1B O2B 1.4263(17) . ?
S1B O1B 1.4344(17) . ?
S1B N1B 1.6368(17) . ?
S1B C1B 1.748(2) . ?
O3B C41B 1.197(3) . ?
O4B C41B 1.319(3) . ?
O4B C42B 1.456(3) . ?
N1B C11B 1.466(2) . ?
N1B C19B 1.479(2) . ?
C1B C6B 1.379(3) . ?
C1B C2B 1.387(3) . ?
C2B C3B 1.383(4) . ?
C3B C4B 1.388(4) . ?
C4B C5B 1.387(4) . ?
C5B C6B 1.390(3) . ?
C6B C11B 1.514(3) . ?
C11B C12B 1.535(3) . ?
C11B C41B 1.556(3) . ?
C12B C13B 1.514(3) . ?
C12B C21B 1.531(3) . ?
C13B C18B 1.388(3) . ?
C13B C14B 1.396(3) . ?
C14B C15B 1.384(4) . ?
C15B C16B 1.383(4) . ?
C16B C17B 1.387(4) . ?
C17B C18B 1.401(3) . ?
C18B C19B 1.522(3) . ?
C19B C31B 1.525(3) . ?
C21B C22B 1.373(3) . ?
C21B C26B 1.379(3) . ?
C22B C23B 1.395(4) . ?
C23B C24B 1.368(4) . ?
C24B C25B 1.376(4) . ?
C25B C26B 1.393(3) . ?
C31B C36B 1.391(4) . ?
C31B C32B 1.392(4) . ?
C32B C33B 1.402(4) . ?
C33B C34B 1.385(6) . ?
C34B C35B 1.365(6) . ?
C35B C36B 1.397(4) . ?
C42B C43B 1.498(4) . ?
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
O2A S1A N1A C11A -103.05(16) . . . . ?
O1A S1A N1A C11A 127.30(15) . . . . ?
C1A S1A N1A C11A 10.22(16) . . . . ?
O2A S1A N1A C19A 72.03(17) . . . . ?
O1A S1A N1A C19A -57.62(17) . . . . ?
C1A S1A N1A C19A -174.70(16) . . . . ?
O2A S1A C1A C6A 108.61(17) . . . . ?
O1A S1A C1A C6A -120.09(16) . . . . ?
N1A S1A C1A C6A -7.71(16) . . . . ?
O2A S1A C1A C2A -67.3(2) . . . . ?
O1A S1A C1A C2A 64.0(2) . . . . ?
N1A S1A C1A C2A 176.4(2) . . . . ?
C6A C1A C2A C3A 1.1(3) . . . . ?
S1A C1A C2A C3A 176.53(18) . . . . ?
C1A C2A C3A C4A -1.4(4) . . . . ?
C2A C3A C4A C5A 0.7(4) . . . . ?
C3A C4A C5A C6A 0.4(4) . . . . ?
C2A C1A C6A C5A 0.0(3) . . . . ?
S1A C1A C6A C5A -176.10(17) . . . . ?
C2A C1A C6A C11A 179.6(2) . . . . ?
S1A C1A C6A C11A 3.5(2) . . . . ?
C4A C5A C6A C1A -0.7(3) . . . . ?
C4A C5A C6A C11A 179.7(2) . . . . ?
C19A N1A C11A C6A 175.70(16) . . . . ?
S1A N1A C11A C6A -9.3(2) . . . . ?
C19A N1A C11A C12A 54.8(2) . . . . ?
S1A N1A C11A C12A -130.28(15) . . . . ?
C19A N1A C11A C41A -68.6(2) . . . . ?
S1A N1A C11A C41A 106.40(17) . . . . ?
C1A C6A C11A N1A 3.1(2) . . . . ?
C5A C6A C11A N1A -177.3(2) . . . . ?
C1A C6A C11A C12A 121.71(19) . . . . ?
C5A C6A C11A C12A -58.7(3) . . . . ?
C1A C6A C11A C41A -116.24(19) . . . . ?
C5A C6A C11A C41A 63.4(3) . . . . ?
N1A C11A C12A C13A -48.7(2) . . . . ?
C6A C11A C12A C13A -164.33(16) . . . . ?
C41A C11A C12A C13A 75.64(19) . . . . ?
N1A C11A C12A C21A 76.6(2) . . . . ?
C6A C11A C12A C21A -39.0(2) . . . . ?
C41A C11A C12A C21A -159.06(17) . . . . ?
C21A C12A C13A C18A -95.9(2) . . . . ?
C11A C12A C13A C18A 29.5(3) . . . . ?
C21A C12A C13A C14A 82.7(2) . . . . ?
C11A C12A C13A C14A -152.01(18) . . . . ?
C18A C13A C14A C15A -0.7(3) . . . . ?
C12A C13A C14A C15A -179.27(19) . . . . ?
C13A C14A C15A C16A 2.8(3) . . . . ?
C14A C15A C16A C17A -1.9(4) . . . . ?
C15A C16A C17A C18A -1.2(3) . . . . ?
C14A C13A C18A C17A -2.4(3) . . . . ?
C12A C13A C18A C17A 176.16(18) . . . . ?
C14A C13A C18A C19A 173.82(19) . . . . ?
C12A C13A C18A C19A -7.6(3) . . . . ?
C16A C17A C18A C13A 3.4(3) . . . . ?
C16A C17A C18A C19A -173.1(2) . . . . ?
C11A N1A C19A C18A -31.3(2) . . . . ?
S1A N1A C19A C18A 153.87(14) . . . . ?
C11A N1A C19A C31A 94.8(2) . . . . ?
S1A N1A C19A C31A -79.98(19) . . . . ?
C13A C18A C19A N1A 5.7(3) . . . . ?
C17A C18A C19A N1A -178.01(17) . . . . ?
C13A C18A C19A C31A -121.6(2) . . . . ?
C17A C18A C19A C31A 54.7(2) . . . . ?
C13A C12A C21A C22A 54.0(3) . . . . ?
C11A C12A C21A C22A -69.9(2) . . . . ?
C13A C12A C21A C26A -127.3(2) . . . . ?
C11A C12A C21A C26A 108.7(2) . . . . ?
C26A C21A C22A C23A -2.2(3) . . . . ?
C12A C21A C22A C23A 176.4(2) . . . . ?
C21A C22A C23A C24A 1.6(4) . . . . ?
C22A C23A C24A C25A 0.0(4) . . . . ?
C23A C24A C25A C26A -1.0(4) . . . . ?
C24A C25A C26A C21A 0.4(4) . . . . ?
C22A C21A C26A C25A 1.2(4) . . . . ?
C12A C21A C26A C25A -177.5(2) . . . . ?
N1A C19A C31A C32A -94.9(2) . . . . ?
C18A C19A C31A C32A 30.4(3) . . . . ?
N1A C19A C31A C36A 86.7(2) . . . . ?
C18A C19A C31A C36A -148.03(19) . . . . ?
C36A C31A C32A C33A -0.2(3) . . . . ?
C19A C31A C32A C33A -178.59(19) . . . . ?
C31A C32A C33A C34A 0.4(3) . . . . ?
C32A C33A C34A C35A -0.8(4) . . . . ?
C33A C34A C35A C36A 0.9(4) . . . . ?
C34A C35A C36A C31A -0.7(3) . . . . ?
C32A C31A C36A C35A 0.3(3) . . . . ?
C19A C31A C36A C35A 178.79(19) . . . . ?
C42A O4A C41A O3A -4.9(3) . . . . ?
C42A O4A C41A C11A 178.11(17) . . . . ?
N1A C11A C41A O3A 143.1(2) . . . . ?
C6A C11A C41A O3A -102.9(2) . . . . ?
C12A C11A C41A O3A 20.5(3) . . . . ?
N1A C11A C41A O4A -39.8(2) . . . . ?
C6A C11A C41A O4A 74.2(2) . . . . ?
C12A C11A C41A O4A -162.41(17) . . . . ?
C41A O4A C42A C43A -173.8(2) . . . . ?
O2B S1B N1B C11B -105.18(16) . . . . ?
O1B S1B N1B C11B 124.24(15) . . . . ?
C1B S1B N1B C11B 8.63(15) . . . . ?
O2B S1B N1B C19B 76.54(18) . . . . ?
O1B S1B N1B C19B -54.04(18) . . . . ?
C1B S1B N1B C19B -169.65(15) . . . . ?
O2B S1B C1B C6B 113.68(16) . . . . ?
O1B S1B C1B C6B -115.38(15) . . . . ?
N1B S1B C1B C6B -3.07(15) . . . . ?
O2B S1B C1B C2B -64.3(2) . . . . ?
O1B S1B C1B C2B 66.6(2) . . . . ?
N1B S1B C1B C2B 178.90(19) . . . . ?
C6B C1B C2B C3B 1.3(3) . . . . ?
S1B C1B C2B C3B 179.13(17) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C2B C3B C4B C5B -1.1(4) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C2B C1B C6B C5B -1.6(3) . . . . ?
S1B C1B C6B C5B -179.66(16) . . . . ?
C2B C1B C6B C11B 175.12(19) . . . . ?
S1B C1B C6B C11B -3.0(2) . . . . ?
C4B C5B C6B C1B 0.4(3) . . . . ?
C4B C5B C6B C11B -175.8(2) . . . . ?
C19B N1B C11B C6B 167.23(17) . . . . ?
S1B N1B C11B C6B -11.0(2) . . . . ?
C19B N1B C11B C12B 44.0(2) . . . . ?
S1B N1B C11B C12B -134.24(14) . . . . ?
C19B N1B C11B C41B -78.6(2) . . . . ?
S1B N1B C11B C41B 103.21(17) . . . . ?
C1B C6B C11B N1B 8.4(2) . . . . ?
C5B C6B C11B N1B -175.21(19) . . . . ?
C1B C6B C11B C12B 129.77(18) . . . . ?
C5B C6B C11B C12B -53.8(3) . . . . ?
C1B C6B C11B C41B -109.73(18) . . . . ?
C5B C6B C11B C41B 66.7(3) . . . . ?
N1B C11B C12B C13B -50.4(2) . . . . ?
C6B C11B C12B C13B -168.35(16) . . . . ?
C41B C11B C12B C13B 73.3(2) . . . . ?
N1B C11B C12B C21B 73.9(2) . . . . ?
C6B C11B C12B C21B -44.1(2) . . . . ?
C41B C11B C12B C21B -162.43(16) . . . . ?
C21B C12B C13B C18B -94.2(2) . . . . ?
C11B C12B C13B C18B 33.3(2) . . . . ?
C21B C12B C13B C14B 83.5(2) . . . . ?
C11B C12B C13B C14B -149.01(19) . . . . ?
C18B C13B C14B C15B 1.2(3) . . . . ?
C12B C13B C14B C15B -176.6(2) . . . . ?
C13B C14B C15B C16B -0.3(4) . . . . ?
C14B C15B C16B C17B -0.6(4) . . . . ?
C15B C16B C17B C18B 0.5(4) . . . . ?
C14B C13B C18B C17B -1.3(3) . . . . ?
C12B C13B C18B C17B 176.43(19) . . . . ?
C14B C13B C18B C19B 179.6(2) . . . . ?
C12B C13B C18B C19B -2.7(3) . . . . ?
C16B C17B C18B C13B 0.4(3) . . . . ?
C16B C17B C18B C19B 179.6(2) . . . . ?
C11B N1B C19B C18B -12.9(3) . . . . ?
S1B N1B C19B C18B 165.27(14) . . . . ?
C11B N1B C19B C31B 113.6(2) . . . . ?
S1B N1B C19B C31B -68.3(2) . . . . ?
C13B C18B C19B N1B -9.3(3) . . . . ?
C17B C18B C19B N1B 171.51(18) . . . . ?
C13B C18B C19B C31B -136.3(2) . . . . ?
C17B C18B C19B C31B 44.5(3) . . . . ?
C13B C12B C21B C22B -114.0(3) . . . . ?
C11B C12B C21B C22B 122.1(3) . . . . ?
C13B C12B C21B C26B 59.2(3) . . . . ?
C11B C12B C21B C26B -64.6(3) . . . . ?
C26B C21B C22B C23B 0.0(6) . . . . ?
C12B C21B C22B C23B 173.6(4) . . . . ?
C21B C22B C23B C24B 1.2(7) . . . . ?
C22B C23B C24B C25B -0.7(6) . . . . ?
C23B C24B C25B C26B -0.8(5) . . . . ?
C22B C21B C26B C25B -1.6(4) . . . . ?
C12B C21B C26B C25B -174.9(2) . . . . ?
C24B C25B C26B C21B 2.0(5) . . . . ?
N1B C19B C31B C36B 103.7(2) . . . . ?
C18B C19B C31B C36B -130.5(2) . . . . ?
N1B C19B C31B C32B -78.2(3) . . . . ?
C18B C19B C31B C32B 47.5(3) . . . . ?
C36B C31B C32B C33B -1.3(4) . . . . ?
C19B C31B C32B C33B -179.3(2) . . . . ?
C31B C32B C33B C34B 1.0(4) . . . . ?
C32B C33B C34B C35B 0.1(5) . . . . ?
C33B C34B C35B C36B -1.0(4) . . . . ?
C32B C31B C36B C35B 0.4(4) . . . . ?
C19B C31B C36B C35B 178.5(2) . . . . ?
C34B C35B C36B C31B 0.7(4) . . . . ?
C42B O4B C41B O3B -2.9(3) . . . . ?
C42B O4B C41B C11B 179.95(18) . . . . ?
N1B C11B C41B O3B 143.6(2) . . . . ?
C6B C11B C41B O3B -102.9(2) . . . . ?
C12B C11B C41B O3B 20.3(3) . . . . ?
N1B C11B C41B O4B -39.3(2) . . . . ?
C6B C11B C41B O4B 74.3(2) . . . . ?
C12B C11B C41B O4B -162.53(17) . . . . ?
C41B O4B C42B C43B 176.9(2) . . . . ?
