#------------------------------------------------------------------------------
#$Date: 2024-12-16 18:33:52 +0100 (Mon 16 de Dec de 2024) $
#$Revision: 296876 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/73/7127340.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_7127340
loop_
_publ_author_name
'Chang, Fenzhen'
'Shen, Bin'
'Wang, Sijing'
'Lin, Lili'
'Feng, Xiaoming'
_publ_section_title
;
 Lewis acid catalysed asymmetric cascade reaction of cyclopropyl ketones:
 concise synthesis of pyrrolobenzothiazoles.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13429
_journal_page_last               13432
_journal_paper_doi               10.1039/d0cc05667g
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H23 N O S'
_chemical_formula_sum            'C29 H23 N O S'
_chemical_formula_weight         433.54
_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-2018/3
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0966(5)
_cell_length_b                   16.0127(8)
_cell_length_c                   27.6462(14)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      80.54
_cell_measurement_theta_min      4.23
_cell_volume                     4469.7(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81260
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.688
_diffrn_reflns_theta_min         3.189
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ether, PE'
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
; 
 Flack x determined using 4030 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_coef       0.00149(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0305
_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)+(0.0214P)²+1.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                9356
_reflns_number_total             9717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05667g2.cif
_cod_data_source_block           cys006
_cod_depositor_comments
;
Adding full bibliography for 7127337--7127340.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C58 H46 N2 O2 S2'
_cod_original_formula_weight         867.09
_cod_original_formula_moiety         '2(C29 H23 N O S)'
_cod_original_formula_units_Z            4
_cod_database_code               7127340
_shelx_shelxl_version_number     2018/3
_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   0.657
_shelx_estimated_absorpt_t_max   0.840
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 0.31031(4) 0.48910(3) 0.48337(2) 0.02584(11) Uani 1 1 d . . . . .
O1A O 0.25500(15) 0.56688(12) 0.57376(6) 0.0360(4) Uani 1 1 d . . . . .
N1A N 0.57362(14) 0.48969(10) 0.48718(5) 0.0207(3) Uani 1 1 d . . . . .
C1A C 0.60082(17) 0.41991(12) 0.52125(7) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.552453 0.369061 0.509895 0.027 Uiso 1 1 calc R U . . .
C2A C 0.5414(2) 0.44814(15) 0.56992(7) 0.0309(4) Uani 1 1 d . . . . .
H2AA H 0.610539 0.449722 0.595291 0.037 Uiso 1 1 calc R U . . .
H2AB H 0.470416 0.409431 0.580308 0.037 Uiso 1 1 calc R U . . .
C3A C 0.48468(18) 0.53649(12) 0.56095(6) 0.0226(4) Uani 1 1 d . . . . .
H3A H 0.554115 0.578023 0.570259 0.027 Uiso 1 1 calc R U . . .
C4A C 0.46612(16) 0.54124(12) 0.50573(6) 0.0202(3) Uani 1 1 d . . . . .
C11A C 0.74750(18) 0.40025(12) 0.52383(6) 0.0231(4) Uani 1 1 d . . . . .
C12A C 0.7889(2) 0.32079(15) 0.53705(9) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.724977 0.278234 0.542415 0.043 Uiso 1 1 calc R U . . .
C13A C 0.9225(3) 0.3028(2) 0.54251(10) 0.0505(7) Uani 1 1 d . . . . .
H13A H 0.949346 0.248340 0.551958 0.061 Uiso 1 1 calc R U . . .
C14A C 1.0169(2) 0.3639(2) 0.53426(10) 0.0509(7) Uani 1 1 d . . . . .
H14A H 1.108348 0.351440 0.537785 0.061 Uiso 1 1 calc R U . . .
C15A C 0.9769(2) 0.44304(19) 0.52087(10) 0.0434(6) Uani 1 1 d . . . . .
H15A H 1.041271 0.485257 0.515297 0.052 Uiso 1 1 calc R U . . .
C16A C 0.84346(19) 0.46127(14) 0.51551(8) 0.0306(4) Uani 1 1 d . . . . .
H16A H 0.817107 0.515852 0.506082 0.037 Uiso 1 1 calc R U . . .
C21A C 0.36226(19) 0.55323(13) 0.59176(7) 0.0255(4) Uani 1 1 d . . . . .
C22A C 0.3772(2) 0.54853(13) 0.64555(7) 0.0271(4) Uani 1 1 d . . . . .
C23A C 0.4984(2) 0.55772(14) 0.66900(8) 0.0325(4) Uani 1 1 d . . . . .
H23A H 0.576094 0.568978 0.650758 0.039 Uiso 1 1 calc R U . . .
C24A C 0.5060(3) 0.55048(16) 0.71909(8) 0.0397(5) Uani 1 1 d . . . . .
H24A H 0.588463 0.558105 0.735036 0.048 Uiso 1 1 calc R U . . .
C25A C 0.3938(3) 0.53221(17) 0.74564(8) 0.0422(6) Uani 1 1 d . . . . .
H25A H 0.399848 0.525588 0.779718 0.051 Uiso 1 1 calc R U . . .
C26A C 0.2729(3) 0.52352(16) 0.72286(8) 0.0402(5) Uani 1 1 d . . . . .
H26A H 0.195811 0.511418 0.741284 0.048 Uiso 1 1 calc R U . . .
C27A C 0.2640(2) 0.53247(14) 0.67312(8) 0.0315(4) Uani 1 1 d . . . . .
H27A H 0.180336 0.527658 0.657642 0.038 Uiso 1 1 calc R U . . .
C31A C 0.47269(17) 0.62941(11) 0.48498(6) 0.0202(3) Uani 1 1 d . . . . .
C32A C 0.58936(19) 0.65896(12) 0.46429(7) 0.0243(4) Uani 1 1 d . . . . .
H32A H 0.664367 0.623316 0.462245 0.029 Uiso 1 1 calc R U . . .
C33A C 0.5973(2) 0.74013(13) 0.44658(7) 0.0285(4) Uani 1 1 d . . . . .
H33A H 0.677489 0.759355 0.432499 0.034 Uiso 1 1 calc R U . . .
C34A C 0.4895(2) 0.79297(14) 0.44931(7) 0.0322(4) Uani 1 1 d . . . . .
H34A H 0.495826 0.848679 0.437721 0.039 Uiso 1 1 calc R U . . .
C35A C 0.3720(2) 0.76402(14) 0.46910(8) 0.0337(4) Uani 1 1 d . . . . .
H35A H 0.297041 0.799798 0.470671 0.040 Uiso 1 1 calc R U . . .
C36A C 0.36332(19) 0.68273(13) 0.48669(7) 0.0275(4) Uani 1 1 d . . . . .
H36A H 0.282207 0.663331 0.499998 0.033 Uiso 1 1 calc R U . . .
C41A C 0.53752(19) 0.46064(12) 0.44013(7) 0.0230(4) Uani 1 1 d . . . . .
C42A C 0.6259(2) 0.43483(13) 0.40496(7) 0.0296(4) Uani 1 1 d . . . . .
H42A H 0.718753 0.438079 0.410270 0.036 Uiso 1 1 calc R U . . .
C43A C 0.5756(3) 0.40388(14) 0.36146(8) 0.0361(5) Uani 1 1 d . . . . .
H43A H 0.634778 0.384822 0.337123 0.043 Uiso 1 1 calc R U . . .
C44A C 0.4405(3) 0.40072(14) 0.35348(8) 0.0371(5) Uani 1 1 d . . . . .
H44A H 0.408052 0.380636 0.323397 0.045 Uiso 1 1 calc R U . . .
C45A C 0.3518(2) 0.42643(14) 0.38872(8) 0.0334(4) Uani 1 1 d . . . . .
H45A H 0.259070 0.424064 0.383059 0.040 Uiso 1 1 calc R U . . .
C46A C 0.4010(2) 0.45575(12) 0.43253(7) 0.0255(4) Uani 1 1 d . . . . .
S1B S 0.48176(4) 0.20827(3) 0.28940(2) 0.01963(10) Uani 1 1 d . . . . .
O1B O 0.27069(14) 0.23901(10) 0.35149(5) 0.0302(3) Uani 1 1 d . . . . .
N1B N 0.35013(14) 0.13811(9) 0.21576(5) 0.0179(3) Uani 1 1 d . . . . .
C1B C 0.25619(18) 0.19858(12) 0.19388(6) 0.0208(3) Uani 1 1 d . . . . .
H1B H 0.307954 0.243165 0.177022 0.025 Uiso 1 1 calc R U . . .
C2B C 0.1832(2) 0.23786(13) 0.23743(7) 0.0263(4) Uani 1 1 d . . . . .
H2BA H 0.222772 0.292306 0.246296 0.032 Uiso 1 1 calc R U . . .
H2BB H 0.088038 0.246036 0.230166 0.032 Uiso 1 1 calc R U . . .
C3B C 0.20224(17) 0.17343(11) 0.27818(6) 0.0198(3) Uani 1 1 d . . . . .
H3B H 0.136642 0.127336 0.273540 0.024 Uiso 1 1 calc R U . . .
C4B C 0.34162(16) 0.13879(11) 0.26849(6) 0.0171(3) Uani 1 1 d . . . . .
C11B C 0.16343(17) 0.15797(14) 0.15772(7) 0.0245(4) Uani 1 1 d . . . . .
C12B C 0.1367(2) 0.07312(16) 0.15796(9) 0.0381(5) Uani 1 1 d . . . . .
H12B H 0.177871 0.037809 0.181114 0.046 Uiso 1 1 calc R U . . .
C13B C 0.0489(2) 0.0397(2) 0.12410(12) 0.0534(8) Uani 1 1 d . . . . .
H13B H 0.030277 -0.018469 0.124423 0.064 Uiso 1 1 calc R U . . .
C14B C -0.0109(2) 0.0903(3) 0.09014(10) 0.0566(9) Uani 1 1 d . . . . .
H14B H -0.069748 0.066957 0.066992 0.068 Uiso 1 1 calc R U . . .
C15B C 0.0147(2) 0.1749(2) 0.08981(8) 0.0503(7) Uani 1 1 d . . . . .
H15B H -0.026632 0.209990 0.066577 0.060 Uiso 1 1 calc R U . . .
C16B C 0.1010(2) 0.20838(19) 0.12354(8) 0.0366(5) Uani 1 1 d . . . . .
H16B H 0.117892 0.266735 0.123382 0.044 Uiso 1 1 calc R U . . .
C21B C 0.17876(17) 0.21278(11) 0.32748(6) 0.0204(3) Uani 1 1 d . . . . .
C22B C 0.03991(18) 0.22175(11) 0.34581(6) 0.0220(3) Uani 1 1 d . . . . .
C23B C -0.06690(19) 0.17709(13) 0.32746(7) 0.0260(4) Uani 1 1 d . . . . .
H23B H -0.054945 0.141053 0.300516 0.031 Uiso 1 1 calc R U . . .
C24B C -0.1911(2) 0.18517(15) 0.34852(8) 0.0330(4) Uani 1 1 d . . . . .
H24B H -0.263824 0.154156 0.336169 0.040 Uiso 1 1 calc R U . . .
C25B C -0.2093(2) 0.23850(16) 0.38761(9) 0.0366(5) Uani 1 1 d . . . . .
H25B H -0.294575 0.244081 0.401769 0.044 Uiso 1 1 calc R U . . .
C26B C -0.1039(2) 0.28344(16) 0.40596(8) 0.0364(5) Uani 1 1 d . . . . .
H26B H -0.116666 0.319903 0.432662 0.044 Uiso 1 1 calc R U . . .
C27B C 0.0207(2) 0.27526(13) 0.38536(7) 0.0282(4) Uani 1 1 d . . . . .
H27B H 0.093292 0.305994 0.398082 0.034 Uiso 1 1 calc R U . . .
C31B C 0.36402(16) 0.05267(11) 0.29012(6) 0.0183(3) Uani 1 1 d . . . . .
C32B C 0.3861(2) -0.01598(12) 0.26060(7) 0.0256(4) Uani 1 1 d . . . . .
H32B H 0.389392 -0.008820 0.226509 0.031 Uiso 1 1 calc R U . . .
C33B C 0.4037(3) -0.09536(13) 0.28033(8) 0.0341(5) Uani 1 1 d . . . . .
H33B H 0.420411 -0.141584 0.259680 0.041 Uiso 1 1 calc R U . . .
C34B C 0.3967(2) -0.10714(14) 0.32992(8) 0.0343(5) Uani 1 1 d . . . . .
H34B H 0.406079 -0.161412 0.343370 0.041 Uiso 1 1 calc R U . . .
C35B C 0.3760(2) -0.03883(14) 0.35955(7) 0.0324(4) Uani 1 1 d . . . . .
H35B H 0.371675 -0.046412 0.393595 0.039 Uiso 1 1 calc R U . . .
C36B C 0.3614(2) 0.04085(13) 0.34021(7) 0.0262(4) Uani 1 1 d . . . . .
H36B H 0.349675 0.087367 0.361101 0.031 Uiso 1 1 calc R U . . .
C41B C 0.48462(17) 0.14601(11) 0.20118(6) 0.0189(3) Uani 1 1 d . . . . .
C42B C 0.5336(2) 0.12411(12) 0.15607(7) 0.0241(4) Uani 1 1 d . . . . .
H42B H 0.477027 0.100174 0.132371 0.029 Uiso 1 1 calc R U . . .
C43B C 0.6669(2) 0.13772(14) 0.14605(7) 0.0282(4) Uani 1 1 d . . . . .
H43B H 0.701511 0.123178 0.115223 0.034 Uiso 1 1 calc R U . . .
C44B C 0.7498(2) 0.17236(14) 0.18072(8) 0.0280(4) Uani 1 1 d . . . . .
H44B H 0.840752 0.181025 0.173418 0.034 Uiso 1 1 calc R U . . .
C45B C 0.70120(19) 0.19459(12) 0.22615(7) 0.0248(4) Uani 1 1 d . . . . .
H45B H 0.758008 0.218568 0.249758 0.030 Uiso 1 1 calc R U . . .
C46B C 0.56797(18) 0.18100(11) 0.23625(6) 0.0202(3) Uani 1 1 d . . . . .
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
C46A S1A C4A 87.81(8) . . ?
C41A N1A C4A 108.35(14) . . ?
C41A N1A C1A 112.28(15) . . ?
C4A N1A C1A 109.91(13) . . ?
N1A C1A C11A 111.49(14) . . ?
N1A C1A C2A 105.11(15) . . ?
C11A C1A C2A 113.60(16) . . ?
C1A C2A C3A 105.82(15) . . ?
C21A C3A C4A 116.52(15) . . ?
C21A C3A C2A 111.80(15) . . ?
C4A C3A C2A 104.43(15) . . ?
N1A C4A C31A 111.08(14) . . ?
N1A C4A C3A 103.31(13) . . ?
C31A C4A C3A 114.41(15) . . ?
N1A C4A S1A 104.80(12) . . ?
C31A C4A S1A 108.84(11) . . ?
C3A C4A S1A 113.87(12) . . ?
C12A C11A C16A 118.46(18) . . ?
C12A C11A C1A 119.78(18) . . ?
C16A C11A C1A 121.69(17) . . ?
C13A C12A C11A 120.7(2) . . ?
C14A C13A C12A 120.3(2) . . ?
C15A C14A C13A 119.5(2) . . ?
C14A C15A C16A 120.4(2) . . ?
C15A C16A C11A 120.6(2) . . ?
O1A C21A C22A 120.49(18) . . ?
O1A C21A C3A 121.79(18) . . ?
C22A C21A C3A 117.67(16) . . ?
C23A C22A C27A 118.95(19) . . ?
C23A C22A C21A 123.10(19) . . ?
C27A C22A C21A 117.93(19) . . ?
C24A C23A C22A 120.2(2) . . ?
C25A C24A C23A 120.1(2) . . ?
C26A C25A C24A 120.3(2) . . ?
C25A C26A C27A 120.0(2) . . ?
C26A C27A C22A 120.5(2) . . ?
C32A C31A C36A 118.36(17) . . ?
C32A C31A C4A 120.39(16) . . ?
C36A C31A C4A 121.24(16) . . ?
C33A C32A C31A 120.70(18) . . ?
C34A C33A C32A 120.55(19) . . ?
C33A C34A C35A 119.4(2) . . ?
C34A C35A C36A 120.3(2) . . ?
C35A C36A C31A 120.67(19) . . ?
C42A C41A C46A 120.96(19) . . ?
C42A C41A N1A 124.94(18) . . ?
C46A C41A N1A 114.02(16) . . ?
C41A C42A C43A 118.5(2) . . ?
C44A C43A C42A 120.6(2) . . ?
C43A C44A C45A 121.0(2) . . ?
C44A C45A C46A 118.8(2) . . ?
C45A C46A C41A 120.2(2) . . ?
C45A C46A S1A 127.69(17) . . ?
C41A C46A S1A 112.11(15) . . ?
C46B S1B C4B 88.22(8) . . ?
C41B N1B C4B 109.78(13) . . ?
C41B N1B C1B 115.88(14) . . ?
C4B N1B C1B 111.37(13) . . ?
N1B C1B C11B 112.56(15) . . ?
N1B C1B C2B 104.63(14) . . ?
C11B C1B C2B 113.17(15) . . ?
C3B C2B C1B 103.76(15) . . ?
C21B C3B C4B 116.68(14) . . ?
C21B C3B C2B 111.02(15) . . ?
C4B C3B C2B 103.23(14) . . ?
N1B C4B C31B 112.15(14) . . ?
N1B C4B C3B 103.34(13) . . ?
C31B C4B C3B 113.28(14) . . ?
N1B C4B S1B 105.40(11) . . ?
C31B C4B S1B 107.60(11) . . ?
C3B C4B S1B 114.82(12) . . ?
C12B C11B C16B 118.9(2) . . ?
C12B C11B C1B 122.54(19) . . ?
C16B C11B C1B 118.6(2) . . ?
C11B C12B C13B 119.8(3) . . ?
C14B C13B C12B 120.6(3) . . ?
C15B C14B C13B 120.0(2) . . ?
C14B C15B C16B 119.6(3) . . ?
C15B C16B C11B 121.2(3) . . ?
O1B C21B C22B 119.78(16) . . ?
O1B C21B C3B 120.90(16) . . ?
C22B C21B C3B 119.29(15) . . ?
C23B C22B C27B 119.45(17) . . ?
C23B C22B C21B 123.60(17) . . ?
C27B C22B C21B 116.85(17) . . ?
C24B C23B C22B 119.98(19) . . ?
C23B C24B C25B 120.2(2) . . ?
C26B C25B C24B 120.25(19) . . ?
C25B C26B C27B 119.9(2) . . ?
C26B C27B C22B 120.2(2) . . ?
C32B C31B C36B 118.60(17) . . ?
C32B C31B C4B 120.76(16) . . ?
C36B C31B C4B 120.64(16) . . ?
C31B C32B C33B 120.83(18) . . ?
C34B C33B C32B 120.31(19) . . ?
C35B C34B C33B 119.10(19) . . ?
C34B C35B C36B 120.92(19) . . ?
C35B C36B C31B 120.19(18) . . ?
C42B C41B C46B 120.62(17) . . ?
C42B C41B N1B 124.96(16) . . ?
C46B C41B N1B 114.39(15) . . ?
C41B C42B C43B 118.98(18) . . ?
C44B C43B C42B 120.57(18) . . ?
C43B C44B C45B 120.75(18) . . ?
C46B C45B C44B 118.78(18) . . ?
C45B C46B C41B 120.30(16) . . ?
C45B C46B S1B 127.31(14) . . ?
C41B C46B S1B 112.30(13) . . ?
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 C46A 1.761(2) . ?
S1A C4A 1.8852(18) . ?
O1A C21A 1.212(3) . ?
N1A C41A 1.429(3) . ?
N1A C4A 1.457(2) . ?
N1A C1A 1.487(2) . ?
C1A C11A 1.516(3) . ?
C1A C2A 1.541(3) . ?
C2A C3A 1.546(3) . ?
C3A C21A 1.525(3) . ?
C3A C4A 1.540(2) . ?
C4A C31A 1.525(2) . ?
C11A C12A 1.388(3) . ?
C11A C16A 1.395(3) . ?
C12A C13A 1.388(3) . ?
C13A C14A 1.384(5) . ?
C14A C15A 1.381(4) . ?
C15A C16A 1.387(3) . ?
C21A C22A 1.497(3) . ?
C22A C23A 1.392(3) . ?
C22A C27A 1.398(3) . ?
C23A C24A 1.392(3) . ?
C24A C25A 1.381(4) . ?
C25A C26A 1.381(4) . ?
C26A C27A 1.385(3) . ?
C31A C32A 1.392(3) . ?
C31A C36A 1.397(3) . ?
C32A C33A 1.391(3) . ?
C33A C34A 1.380(3) . ?
C34A C35A 1.387(3) . ?
C35A C36A 1.392(3) . ?
C41A C42A 1.383(3) . ?
C41A C46A 1.396(3) . ?
C42A C43A 1.396(3) . ?
C43A C44A 1.383(4) . ?
C44A C45A 1.386(4) . ?
C45A C46A 1.391(3) . ?
S1B C46B 1.7627(18) . ?
S1B C4B 1.8904(17) . ?
O1B C21B 1.216(2) . ?
N1B C41B 1.422(2) . ?
N1B C4B 1.460(2) . ?
N1B C1B 1.484(2) . ?
C1B C11B 1.516(3) . ?
C1B C2B 1.546(3) . ?
C2B C3B 1.540(3) . ?
C3B C21B 1.520(2) . ?
C3B C4B 1.536(2) . ?
C4B C31B 1.520(2) . ?
C11B C12B 1.385(3) . ?
C11B C16B 1.394(3) . ?
C12B C13B 1.396(3) . ?
C13B C14B 1.380(5) . ?
C14B C15B 1.378(5) . ?
C15B C16B 1.384(4) . ?
C21B C22B 1.498(2) . ?
C22B C23B 1.390(3) . ?
C22B C27B 1.403(3) . ?
C23B C24B 1.389(3) . ?
C24B C25B 1.390(4) . ?
C25B C26B 1.382(4) . ?
C26B C27B 1.387(3) . ?
C31B C32B 1.387(3) . ?
C31B C36B 1.398(3) . ?
C32B C33B 1.395(3) . ?
C33B C34B 1.386(3) . ?
C34B C35B 1.382(3) . ?
C35B C36B 1.391(3) . ?
C41B C42B 1.387(2) . ?
C41B C46B 1.401(2) . ?
C42B C43B 1.391(3) . ?
C43B C44B 1.388(3) . ?
C44B C45B 1.395(3) . ?
C45B C46B 1.391(3) . ?
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
C41A N1A C1A C11A 95.70(18) . . . . ?
C4A N1A C1A C11A -143.62(16) . . . . ?
C41A N1A C1A C2A -140.80(16) . . . . ?
C4A N1A C1A C2A -20.12(19) . . . . ?
N1A C1A C2A C3A -1.4(2) . . . . ?
C11A C1A C2A C3A 120.71(17) . . . . ?
C1A C2A C3A C21A 147.54(16) . . . . ?
C1A C2A C3A C4A 20.7(2) . . . . ?
C41A N1A C4A C31A -80.70(17) . . . . ?
C1A N1A C4A C31A 156.28(14) . . . . ?
C41A N1A C4A C3A 156.19(14) . . . . ?
C1A N1A C4A C3A 33.17(18) . . . . ?
C41A N1A C4A S1A 36.68(15) . . . . ?
C1A N1A C4A S1A -86.34(14) . . . . ?
C21A C3A C4A N1A -156.30(16) . . . . ?
C2A C3A C4A N1A -32.45(18) . . . . ?
C21A C3A C4A C31A 82.8(2) . . . . ?
C2A C3A C4A C31A -153.33(15) . . . . ?
C21A C3A C4A S1A -43.2(2) . . . . ?
C2A C3A C4A S1A 80.61(15) . . . . ?
C46A S1A C4A N1A -30.70(12) . . . . ?
C46A S1A C4A C31A 88.20(13) . . . . ?
C46A S1A C4A C3A -142.87(14) . . . . ?
N1A C1A C11A C12A -154.54(18) . . . . ?
C2A C1A C11A C12A 86.9(2) . . . . ?
N1A C1A C11A C16A 28.6(3) . . . . ?
C2A C1A C11A C16A -89.9(2) . . . . ?
C16A C11A C12A C13A 0.9(3) . . . . ?
C1A C11A C12A C13A -176.0(2) . . . . ?
C11A C12A C13A C14A -0.8(4) . . . . ?
C12A C13A C14A C15A 0.4(4) . . . . ?
C13A C14A C15A C16A -0.3(4) . . . . ?
C14A C15A C16A C11A 0.4(4) . . . . ?
C12A C11A C16A C15A -0.7(3) . . . . ?
C1A C11A C16A C15A 176.2(2) . . . . ?
C4A C3A C21A O1A 2.3(3) . . . . ?
C2A C3A C21A O1A -117.6(2) . . . . ?
C4A C3A C21A C22A 179.65(17) . . . . ?
C2A C3A C21A C22A 59.7(2) . . . . ?
O1A C21A C22A C23A -160.5(2) . . . . ?
C3A C21A C22A C23A 22.2(3) . . . . ?
O1A C21A C22A C27A 20.8(3) . . . . ?
C3A C21A C22A C27A -156.52(19) . . . . ?
C27A C22A C23A C24A 0.4(3) . . . . ?
C21A C22A C23A C24A -178.3(2) . . . . ?
C22A C23A C24A C25A 1.5(4) . . . . ?
C23A C24A C25A C26A -2.0(4) . . . . ?
C24A C25A C26A C27A 0.5(4) . . . . ?
C25A C26A C27A C22A 1.4(4) . . . . ?
C23A C22A C27A C26A -1.8(3) . . . . ?
C21A C22A C27A C26A 176.9(2) . . . . ?
N1A C4A C31A C32A -18.3(2) . . . . ?
C3A C4A C31A C32A 98.20(19) . . . . ?
S1A C4A C31A C32A -133.16(15) . . . . ?
N1A C4A C31A C36A 162.50(17) . . . . ?
C3A C4A C31A C36A -81.0(2) . . . . ?
S1A C4A C31A C36A 47.6(2) . . . . ?
C36A C31A C32A C33A 1.1(3) . . . . ?
C4A C31A C32A C33A -178.09(17) . . . . ?
C31A C32A C33A C34A 0.1(3) . . . . ?
C32A C33A C34A C35A -1.2(3) . . . . ?
C33A C34A C35A C36A 0.9(3) . . . . ?
C34A C35A C36A C31A 0.4(3) . . . . ?
C32A C31A C36A C35A -1.4(3) . . . . ?
C4A C31A C36A C35A 177.81(18) . . . . ?
C4A N1A C41A C42A 157.20(18) . . . . ?
C1A N1A C41A C42A -81.2(2) . . . . ?
C4A N1A C41A C46A -26.1(2) . . . . ?
C1A N1A C41A C46A 95.50(19) . . . . ?
C46A C41A C42A C43A 0.2(3) . . . . ?
N1A C41A C42A C43A 176.71(18) . . . . ?
C41A C42A C43A C44A 1.2(3) . . . . ?
C42A C43A C44A C45A -1.4(3) . . . . ?
C43A C44A C45A C46A 0.1(3) . . . . ?
C44A C45A C46A C41A 1.4(3) . . . . ?
C44A C45A C46A S1A -178.09(17) . . . . ?
C42A C41A C46A C45A -1.5(3) . . . . ?
N1A C41A C46A C45A -178.38(17) . . . . ?
C42A C41A C46A S1A 178.03(15) . . . . ?
N1A C41A C46A S1A 1.1(2) . . . . ?
C4A S1A C46A C45A -163.13(19) . . . . ?
C4A S1A C46A C41A 17.38(15) . . . . ?
C41B N1B C1B C11B 109.23(17) . . . . ?
C4B N1B C1B C11B -124.34(15) . . . . ?
C41B N1B C1B C2B -127.49(16) . . . . ?
C4B N1B C1B C2B -1.06(19) . . . . ?
N1B C1B C2B C3B -21.34(19) . . . . ?
C11B C1B C2B C3B 101.55(18) . . . . ?
C1B C2B C3B C21B 160.80(15) . . . . ?
C1B C2B C3B C4B 35.04(18) . . . . ?
C41B N1B C4B C31B -84.90(17) . . . . ?
C1B N1B C4B C31B 145.39(14) . . . . ?
C41B N1B C4B C3B 152.74(14) . . . . ?
C1B N1B C4B C3B 23.03(18) . . . . ?
C41B N1B C4B S1B 31.89(15) . . . . ?
C1B N1B C4B S1B -97.82(13) . . . . ?
C21B C3B C4B N1B -157.57(15) . . . . ?
C2B C3B C4B N1B -35.53(17) . . . . ?
C21B C3B C4B C31B 80.83(19) . . . . ?
C2B C3B C4B C31B -157.12(14) . . . . ?
C21B C3B C4B S1B -43.34(19) . . . . ?
C2B C3B C4B S1B 78.70(15) . . . . ?
C46B S1B C4B N1B -27.50(12) . . . . ?
C46B S1B C4B C31B 92.35(12) . . . . ?
C46B S1B C4B C3B -140.52(13) . . . . ?
N1B C1B C11B C12B 21.7(2) . . . . ?
C2B C1B C11B C12B -96.7(2) . . . . ?
N1B C1B C11B C16B -159.54(16) . . . . ?
C2B C1B C11B C16B 82.1(2) . . . . ?
C16B C11B C12B C13B 0.4(3) . . . . ?
C1B C11B C12B C13B 179.2(2) . . . . ?
C11B C12B C13B C14B 0.4(4) . . . . ?
C12B C13B C14B C15B -0.7(4) . . . . ?
C13B C14B C15B C16B 0.3(4) . . . . ?
C14B C15B C16B C11B 0.5(4) . . . . ?
C12B C11B C16B C15B -0.8(3) . . . . ?
C1B C11B C16B C15B -179.63(19) . . . . ?
C4B C3B C21B O1B 22.2(3) . . . . ?
C2B C3B C21B O1B -95.7(2) . . . . ?
C4B C3B C21B C22B -159.83(15) . . . . ?
C2B C3B C21B C22B 82.3(2) . . . . ?
O1B C21B C22B C23B -163.85(19) . . . . ?
C3B C21B C22B C23B 18.2(3) . . . . ?
O1B C21B C22B C27B 12.7(3) . . . . ?
C3B C21B C22B C27B -165.33(17) . . . . ?
C27B C22B C23B C24B -0.5(3) . . . . ?
C21B C22B C23B C24B 175.93(18) . . . . ?
C22B C23B C24B C25B 0.7(3) . . . . ?
C23B C24B C25B C26B -0.4(3) . . . . ?
C24B C25B C26B C27B -0.1(3) . . . . ?
C25B C26B C27B C22B 0.3(3) . . . . ?
C23B C22B C27B C26B 0.0(3) . . . . ?
C21B C22B C27B C26B -176.64(18) . . . . ?
N1B C4B C31B C32B -1.5(2) . . . . ?
C3B C4B C31B C32B 115.04(18) . . . . ?
S1B C4B C31B C32B -116.94(16) . . . . ?
N1B C4B C31B C36B 179.18(16) . . . . ?
C3B C4B C31B C36B -64.3(2) . . . . ?
S1B C4B C31B C36B 63.71(19) . . . . ?
C36B C31B C32B C33B 0.9(3) . . . . ?
C4B C31B C32B C33B -178.50(19) . . . . ?
C31B C32B C33B C34B 1.2(4) . . . . ?
C32B C33B C34B C35B -1.8(4) . . . . ?
C33B C34B C35B C36B 0.4(4) . . . . ?
C34B C35B C36B C31B 1.7(3) . . . . ?
C32B C31B C36B C35B -2.3(3) . . . . ?
C4B C31B C36B C35B 177.06(18) . . . . ?
C4B N1B C41B C42B 160.44(17) . . . . ?
C1B N1B C41B C42B -72.3(2) . . . . ?
C4B N1B C41B C46B -21.3(2) . . . . ?
C1B N1B C41B C46B 105.93(17) . . . . ?
C46B C41B C42B C43B -0.3(3) . . . . ?
N1B C41B C42B C43B 177.90(17) . . . . ?
C41B C42B C43B C44B 0.3(3) . . . . ?
C42B C43B C44B C45B -0.3(3) . . . . ?
C43B C44B C45B C46B 0.3(3) . . . . ?
C44B C45B C46B C41B -0.3(3) . . . . ?
C44B C45B C46B S1B -176.59(15) . . . . ?
C42B C41B C46B C45B 0.3(3) . . . . ?
N1B C41B C46B C45B -178.05(16) . . . . ?
C42B C41B C46B S1B 177.08(14) . . . . ?
N1B C41B C46B S1B -1.26(19) . . . . ?
C4B S1B C46B C45B -166.59(18) . . . . ?
C4B S1B C46B C41B 16.90(13) . . . . ?
