#------------------------------------------------------------------------------
#$Date: 2021-06-30 04:18:32 +0300 (Wed, 30 Jun 2021) $
#$Revision: 266795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563784.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_1563784
loop_
_publ_author_name
'Zhong, Xia'
'Tan, Jiuqi'
'Qiao, Jianglin'
'Zhou, Yuqiao'
'Lv, Cidan'
'Su, Zhishan'
'Dong, Shunxi'
'Feng, Xiaoming'
_publ_section_title
;
 Asymmetric catalytic synthesis of spirocyclobutyl oxindoles and beyond
 via [2+2] cycloaddition and sequential transformations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02681J
_journal_year                    2021
_chemical_formula_moiety         'C35 H37 I N2 O7 S'
_chemical_formula_sum            'C35 H37 I N2 O7 S'
_chemical_formula_weight         756.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-24 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.1690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3668(7)
_cell_length_b                   12.0985(3)
_cell_length_c                   22.1997(6)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      4.03
_cell_volume                     6947.5(3)
_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      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0389
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.379
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    8.212
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_correction_T_min  0.1796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EA, PE'
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+11.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6318
_reflns_number_total             6388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02681j2.cif
_cod_data_source_block           zhx026
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563784
_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   0.103
_shelx_estimated_absorpt_t_max   0.582
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
I I 0.35029(2) 0.38295(2) 0.61872(2) 0.04748(6) Uani 1 1 d . . . . .
S S 0.37867(2) 0.98420(4) 0.30992(2) 0.02876(10) Uani 1 1 d . . . . .
O1 O 0.42896(6) 1.00615(13) 0.34506(7) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.33670(6) 1.05757(11) 0.31221(7) 0.0379(3) Uani 1 1 d . . . . .
O3 O 0.19407(5) 0.74961(11) 0.35206(6) 0.0270(3) Uani 1 1 d . . . . .
O4 O 0.28907(5) 0.52042(12) 0.29727(6) 0.0336(3) Uani 1 1 d . . . . .
O5 O 0.34530(5) 0.48980(11) 0.38656(6) 0.0293(3) Uani 1 1 d . . . . .
O6 O 0.11947(6) 0.69054(14) 0.49796(7) 0.0435(4) Uani 1 1 d . . . . .
O7 O 0.11212(5) 0.74601(14) 0.39943(7) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.36068(6) 0.86097(13) 0.33331(7) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.18684(6) 0.67218(13) 0.44832(7) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.30738(7) 0.83598(15) 0.31405(8) 0.0238(4) Uani 1 1 d . . . . .
H1 H 0.287571 0.886785 0.286437 0.029 Uiso 1 1 calc R U . . .
C2 C 0.28215(7) 0.74926(15) 0.33042(8) 0.0223(3) Uani 1 1 d . . . . .
C3 C 0.22524(7) 0.74290(16) 0.30443(8) 0.0264(4) Uani 1 1 d . . . . .
H3A H 0.215501 0.804127 0.274863 0.032 Uiso 1 1 calc R U . . .
H3B H 0.217644 0.672444 0.281797 0.032 Uiso 1 1 calc R U . . .
C4 C 0.30304(6) 0.66111(14) 0.37675(8) 0.0208(3) Uani 1 1 d . . . . .
H4 H 0.336220 0.686788 0.402787 0.025 Uiso 1 1 calc R U . . .
C5 C 0.26272(7) 0.64562(14) 0.41625(8) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.21493(7) 0.69097(14) 0.40161(8) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.38378(7) 0.96353(15) 0.23304(9) 0.0280(4) Uani 1 1 d . . . . .
C12 C 0.43137(8) 0.9375(2) 0.21988(11) 0.0475(6) Uani 1 1 d . . . . .
H12 H 0.461065 0.934661 0.251850 0.057 Uiso 1 1 calc R U . . .
C13 C 0.43568(9) 0.9157(2) 0.15990(12) 0.0498(6) Uani 1 1 d . . . . .
H13 H 0.468571 0.898326 0.150934 0.060 Uiso 1 1 calc R U . . .
C14 C 0.39289(9) 0.91863(17) 0.11284(10) 0.0371(5) Uani 1 1 d . . . . .
C15 C 0.34513(8) 0.94283(17) 0.12736(10) 0.0349(4) Uani 1 1 d . . . . .
H15 H 0.315236 0.943383 0.095629 0.042 Uiso 1 1 calc R U . . .
C16 C 0.34013(7) 0.96604(16) 0.18674(9) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.307289 0.983484 0.195801 0.036 Uiso 1 1 calc R U . . .
C17 C 0.39824(12) 0.8963(2) 0.04768(12) 0.0540(7) Uani 1 1 d . . . . .
H17A H 0.423355 0.836737 0.047139 0.081 Uiso 1 1 calc R U . . .
H17B H 0.410203 0.963369 0.030004 0.081 Uiso 1 1 calc R U . . .
H17C H 0.364659 0.874139 0.023466 0.081 Uiso 1 1 calc R U . . .
C21 C 0.39944(7) 0.77491(16) 0.33754(8) 0.0255(4) Uani 1 1 d . . . . .
C22 C 0.39779(8) 0.70078(17) 0.28979(9) 0.0324(4) Uani 1 1 d . . . . .
H22 H 0.370058 0.703068 0.255377 0.039 Uiso 1 1 calc R U . . .
C23 C 0.43682(9) 0.62309(19) 0.29239(12) 0.0416(5) Uani 1 1 d . . . . .
H23 H 0.435948 0.572178 0.259626 0.050 Uiso 1 1 calc R U . . .
C24 C 0.47692(9) 0.6197(2) 0.34255(13) 0.0461(6) Uani 1 1 d . . . . .
H24 H 0.504033 0.567537 0.343896 0.055 Uiso 1 1 calc R U . . .
C25 C 0.47770(8) 0.6922(2) 0.39084(11) 0.0439(5) Uani 1 1 d . . . . .
H25 H 0.504948 0.688118 0.425709 0.053 Uiso 1 1 calc R U . . .
C26 C 0.43908(8) 0.77075(18) 0.38892(9) 0.0332(4) Uani 1 1 d . . . . .
H26 H 0.439707 0.820736 0.422059 0.040 Uiso 1 1 calc R U . . .
C31 C 0.31148(6) 0.54988(15) 0.34717(8) 0.0233(4) Uani 1 1 d . . . . .
C32 C 0.35330(9) 0.37059(17) 0.37548(11) 0.0370(5) Uani 1 1 d . . . . .
C33 C 0.37848(9) 0.35670(18) 0.31988(11) 0.0375(5) Uani 1 1 d . . . . .
H33A H 0.412281 0.393276 0.327611 0.056 Uiso 1 1 calc R U . . .
H33B H 0.356405 0.390025 0.283859 0.056 Uiso 1 1 calc R U . . .
H33C H 0.382984 0.277834 0.312317 0.056 Uiso 1 1 calc R U . . .
C34 C 0.30185(11) 0.30981(19) 0.36921(14) 0.0545(7) Uani 1 1 d . . . . .
H34A H 0.278402 0.334675 0.331903 0.082 Uiso 1 1 calc R U . . .
H34B H 0.286431 0.325612 0.405058 0.082 Uiso 1 1 calc R U . . .
H34C H 0.307668 0.230087 0.366653 0.082 Uiso 1 1 calc R U . . .
C35 C 0.39073(12) 0.3368(2) 0.43341(13) 0.0622(8) Uani 1 1 d . . . . .
H35A H 0.420667 0.386388 0.439957 0.093 Uiso 1 1 calc R U . . .
H35B H 0.402273 0.260687 0.429067 0.093 Uiso 1 1 calc R U . . .
H35C H 0.373408 0.341356 0.468606 0.093 Uiso 1 1 calc R U . . .
C36 C 0.13618(7) 0.70329(16) 0.45186(9) 0.0284(4) Uani 1 1 d . . . . .
C37 C 0.05741(8) 0.7822(2) 0.39175(11) 0.0411(5) Uani 1 1 d . . . . .
C38 C 0.04739(11) 0.8235(3) 0.32612(13) 0.0666(9) Uani 1 1 d . . . . .
H38A H 0.071105 0.884453 0.322442 0.100 Uiso 1 1 calc R U . . .
H38B H 0.011634 0.849719 0.314799 0.100 Uiso 1 1 calc R U . . .
H38C H 0.052945 0.763233 0.298651 0.100 Uiso 1 1 calc R U . . .
C39 C 0.02364(10) 0.6846(2) 0.40073(18) 0.0694(9) Uani 1 1 d . . . . .
H39A H 0.031532 0.661270 0.443818 0.104 Uiso 1 1 calc R U . . .
H39B H 0.030363 0.623238 0.374519 0.104 Uiso 1 1 calc R U . . .
H39C H -0.012822 0.706018 0.389671 0.104 Uiso 1 1 calc R U . . .
C40 C 0.05286(9) 0.8750(2) 0.43571(12) 0.0440(5) Uani 1 1 d . . . . .
H40A H 0.076360 0.935011 0.429785 0.066 Uiso 1 1 calc R U . . .
H40B H 0.062008 0.847689 0.477984 0.066 Uiso 1 1 calc R U . . .
H40C H 0.017236 0.902565 0.427927 0.066 Uiso 1 1 calc R U . . .
C41 C 0.26627(7) 0.59201(14) 0.47482(8) 0.0218(3) Uani 1 1 d . . . . .
C42 C 0.21892(7) 0.60905(14) 0.49417(8) 0.0235(4) Uani 1 1 d . . . . .
C43 C 0.20924(8) 0.56394(16) 0.54831(9) 0.0288(4) Uani 1 1 d . . . . .
H43 H 0.177170 0.576034 0.560718 0.035 Uiso 1 1 calc R U . . .
C44 C 0.24760(8) 0.50087(16) 0.58370(9) 0.0310(4) Uani 1 1 d . . . . .
H44 H 0.241964 0.468290 0.620779 0.037 Uiso 1 1 calc R U . . .
C45 C 0.29440(8) 0.48527(16) 0.56488(8) 0.0286(4) Uani 1 1 d . . . . .
C46 C 0.30497(7) 0.52970(15) 0.51126(8) 0.0251(4) Uani 1 1 d . . . . .
H46 H 0.337417 0.518193 0.499668 0.030 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'
I I -0.3257 6.8362 '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
O1 S O2 120.63(10) . . ?
O1 S N1 106.54(9) . . ?
O2 S N1 105.91(8) . . ?
O1 S C11 108.66(9) . . ?
O2 S C11 109.22(9) . . ?
N1 S C11 104.71(8) . . ?
C6 O3 C3 111.53(13) . . ?
C31 O5 C32 121.19(16) . . ?
C36 O7 C37 120.49(16) . . ?
C1 N1 C21 120.72(15) . . ?
C1 N1 S 114.76(12) . . ?
C21 N1 S 114.87(12) . . ?
C36 N2 C6 129.86(16) . . ?
C36 N2 C42 123.17(15) . . ?
C6 N2 C42 106.94(14) . . ?
C2 C1 N1 127.16(17) . . ?
C1 C2 C3 116.81(16) . . ?
C1 C2 C4 127.40(16) . . ?
C3 C2 C4 115.54(15) . . ?
O3 C3 C2 112.28(14) . . ?
C2 C4 C5 106.10(14) . . ?
C2 C4 C31 113.11(14) . . ?
C5 C4 C31 108.41(14) . . ?
C6 C5 C41 107.08(15) . . ?
C6 C5 C4 122.36(16) . . ?
C41 C5 C4 130.42(16) . . ?
O3 C6 C5 128.95(16) . . ?
O3 C6 N2 120.16(15) . . ?
C5 C6 N2 110.86(15) . . ?
C12 C11 C16 120.44(19) . . ?
C12 C11 S 118.86(16) . . ?
C16 C11 S 120.56(15) . . ?
C11 C12 C13 119.7(2) . . ?
C14 C13 C12 121.0(2) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 C17 120.5(2) . . ?
C15 C14 C17 121.2(2) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C11 119.00(18) . . ?
C22 C21 C26 120.82(18) . . ?
C22 C21 N1 119.94(17) . . ?
C26 C21 N1 119.19(17) . . ?
C21 C22 C23 119.7(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 120.1(2) . . ?
C24 C25 C26 120.7(2) . . ?
C25 C26 C21 118.7(2) . . ?
O4 C31 O5 125.96(17) . . ?
O4 C31 C4 124.63(16) . . ?
O5 C31 C4 109.33(15) . . ?
O5 C32 C35 102.20(19) . . ?
O5 C32 C33 109.90(17) . . ?
C35 C32 C33 110.10(19) . . ?
O5 C32 C34 109.33(17) . . ?
C35 C32 C34 111.6(2) . . ?
C33 C32 C34 113.2(2) . . ?
O6 C36 O7 127.57(18) . . ?
O6 C36 N2 121.57(18) . . ?
O7 C36 N2 110.86(16) . . ?
O7 C37 C40 110.04(18) . . ?
O7 C37 C38 101.09(18) . . ?
C40 C37 C38 110.8(2) . . ?
O7 C37 C39 109.72(19) . . ?
C40 C37 C39 111.9(2) . . ?
C38 C37 C39 112.7(2) . . ?
C46 C41 C42 119.57(16) . . ?
C46 C41 C5 132.81(16) . . ?
C42 C41 C5 107.60(15) . . ?
C43 C42 C41 121.86(17) . . ?
C43 C42 N2 130.59(17) . . ?
C41 C42 N2 107.50(15) . . ?
C44 C43 C42 118.14(18) . . ?
C43 C44 C45 119.87(17) . . ?
C46 C45 C44 123.00(17) . . ?
C46 C45 I 118.72(14) . . ?
C44 C45 I 118.21(14) . . ?
C45 C46 C41 117.55(17) . . ?
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
I C45 2.1096(18) . ?
S O1 1.4269(15) . ?
S O2 1.4273(15) . ?
S N1 1.6771(16) . ?
S C11 1.756(2) . ?
O3 C6 1.335(2) . ?
O3 C3 1.462(2) . ?
O4 C31 1.204(2) . ?
O5 C31 1.337(2) . ?
O5 C32 1.485(2) . ?
O6 C36 1.200(2) . ?
O7 C36 1.318(2) . ?
O7 C37 1.485(2) . ?
N1 C1 1.420(2) . ?
N1 C21 1.449(2) . ?
N2 C36 1.404(2) . ?
N2 C6 1.405(2) . ?
N2 C42 1.415(2) . ?
C1 C2 1.330(3) . ?
C2 C3 1.502(2) . ?
C2 C4 1.510(2) . ?
C4 C5 1.515(2) . ?
C4 C31 1.532(2) . ?
C5 C6 1.355(2) . ?
C5 C41 1.440(2) . ?
C11 C12 1.379(3) . ?
C11 C16 1.387(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.390(3) . ?
C14 C17 1.505(3) . ?
C15 C16 1.379(3) . ?
C21 C22 1.383(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.380(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.388(3) . ?
C32 C35 1.518(4) . ?
C32 C33 1.520(3) . ?
C32 C34 1.526(3) . ?
C37 C40 1.507(3) . ?
C37 C38 1.515(4) . ?
C37 C39 1.516(4) . ?
C41 C46 1.394(3) . ?
C41 C42 1.412(2) . ?
C42 C43 1.388(3) . ?
C43 C44 1.384(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.383(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
O1 S N1 C1 166.24(13) . . . . ?
O2 S N1 C1 36.65(15) . . . . ?
C11 S N1 C1 -78.73(14) . . . . ?
O1 S N1 C21 -47.25(15) . . . . ?
O2 S N1 C21 -176.84(13) . . . . ?
C11 S N1 C21 67.78(15) . . . . ?
C21 N1 C1 C2 42.0(3) . . . . ?
S N1 C1 C2 -173.62(15) . . . . ?
N1 C1 C2 C3 178.83(17) . . . . ?
N1 C1 C2 C4 4.8(3) . . . . ?
C6 O3 C3 C2 -41.0(2) . . . . ?
C1 C2 C3 O3 -116.15(18) . . . . ?
C4 C2 C3 O3 58.6(2) . . . . ?
C1 C2 C4 C5 134.13(18) . . . . ?
C3 C2 C4 C5 -40.0(2) . . . . ?
C1 C2 C4 C31 -107.1(2) . . . . ?
C3 C2 C4 C31 78.76(19) . . . . ?
C2 C4 C5 C6 10.6(2) . . . . ?
C31 C4 C5 C6 -111.14(18) . . . . ?
C2 C4 C5 C41 -164.53(17) . . . . ?
C31 C4 C5 C41 73.7(2) . . . . ?
C3 O3 C6 C5 12.4(3) . . . . ?
C3 O3 C6 N2 -169.72(15) . . . . ?
C41 C5 C6 O3 179.36(17) . . . . ?
C4 C5 C6 O3 3.2(3) . . . . ?
C41 C5 C6 N2 1.3(2) . . . . ?
C4 C5 C6 N2 -174.83(15) . . . . ?
C36 N2 C6 O3 2.5(3) . . . . ?
C42 N2 C6 O3 -179.61(15) . . . . ?
C36 N2 C6 C5 -179.28(17) . . . . ?
C42 N2 C6 C5 -1.4(2) . . . . ?
O1 S C11 C12 19.2(2) . . . . ?
O2 S C11 C12 152.62(18) . . . . ?
N1 S C11 C12 -94.32(19) . . . . ?
O1 S C11 C16 -165.03(16) . . . . ?
O2 S C11 C16 -31.62(18) . . . . ?
N1 S C11 C16 81.43(17) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
S C11 C12 C13 176.9(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C13 C14 C17 179.1(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C17 C14 C15 C16 -178.4(2) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
S C11 C16 C15 -176.09(15) . . . . ?
C1 N1 C21 C22 47.2(2) . . . . ?
S N1 C21 C22 -97.17(18) . . . . ?
C1 N1 C21 C26 -135.23(18) . . . . ?
S N1 C21 C26 80.43(19) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
N1 C21 C22 C23 175.90(18) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
N1 C21 C26 C25 -176.18(17) . . . . ?
C32 O5 C31 O4 -8.9(3) . . . . ?
C32 O5 C31 C4 167.98(15) . . . . ?
C2 C4 C31 O4 -24.3(2) . . . . ?
C5 C4 C31 O4 93.1(2) . . . . ?
C2 C4 C31 O5 158.80(14) . . . . ?
C5 C4 C31 O5 -83.82(17) . . . . ?
C31 O5 C32 C35 -175.50(18) . . . . ?
C31 O5 C32 C33 67.6(2) . . . . ?
C31 O5 C32 C34 -57.2(2) . . . . ?
C37 O7 C36 O6 -1.8(3) . . . . ?
C37 O7 C36 N2 178.35(17) . . . . ?
C6 N2 C36 O6 -172.31(19) . . . . ?
C42 N2 C36 O6 10.1(3) . . . . ?
C6 N2 C36 O7 7.6(3) . . . . ?
C42 N2 C36 O7 -170.04(16) . . . . ?
C36 O7 C37 C40 62.9(3) . . . . ?
C36 O7 C37 C38 -179.8(2) . . . . ?
C36 O7 C37 C39 -60.6(3) . . . . ?
C6 C5 C41 C46 177.64(19) . . . . ?
C4 C5 C41 C46 -6.6(3) . . . . ?
C6 C5 C41 C42 -0.7(2) . . . . ?
C4 C5 C41 C42 174.98(17) . . . . ?
C46 C41 C42 C43 -1.0(3) . . . . ?
C5 C41 C42 C43 177.61(17) . . . . ?
C46 C41 C42 N2 -178.72(15) . . . . ?
C5 C41 C42 N2 -0.08(19) . . . . ?
C36 N2 C42 C43 1.5(3) . . . . ?
C6 N2 C42 C43 -176.56(19) . . . . ?
C36 N2 C42 C41 178.94(16) . . . . ?
C6 N2 C42 C41 0.85(19) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
N2 C42 C43 C44 177.18(18) . . . . ?
C42 C43 C44 C45 0.6(3) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C43 C44 C45 I -177.51(14) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
I C45 C46 C41 176.55(13) . . . . ?
C42 C41 C46 C45 1.2(3) . . . . ?
C5 C41 C46 C45 -177.02(18) . . . . ?
