#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:43:21 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567095.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_1567095
loop_
_publ_author_name
'Liu, Chunyang'
'Shangguan, Xiaoyan'
'Li, Yan'
'Zhang, Qian'
_publ_section_title
;
 Copper-catalyzed radical cascade reaction of simple cyclobutanes:
 synthesis of highly functionalized cyclobutene derivatives.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7886
_journal_page_last               7891
_journal_paper_doi               10.1039/d2sc00765g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C35 H24 N2 O9 S4'
_chemical_formula_weight         744.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22z6mx
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-21 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.60
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.807
_cell_length_b                   13.731
_cell_length_c                   20.965
_cell_measurement_reflns_used    29442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      136.764
_cell_measurement_theta_min      7.149
_cell_volume                     3451.023
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26169
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.333
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+5.5266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5008
_reflns_number_total             6432
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d2sc00765g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1567095--1567096.cif.'
_cod_original_cell_volume        3450.9
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1567095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28212(7) 0.58829(6) 0.43581(4) 0.0419(2) Uani 1 1 d . . .
S5 S 0.54920(7) 0.17809(6) 0.37260(4) 0.0483(2) Uani 1 1 d . . .
S6 S 0.30648(8) 0.15115(6) 0.31802(4) 0.0490(2) Uani 1 1 d . . .
S8 S 0.09824(7) 0.51080(6) 0.31551(4) 0.0476(2) Uani 1 1 d . . .
O1 O 0.5547(2) 0.07454(18) 0.37510(13) 0.0656(7) Uani 1 1 d . . .
O2 O 0.6229(2) 0.2332(2) 0.42753(12) 0.0635(7) Uani 1 1 d . . .
O3 O 0.3418(2) 0.09494(19) 0.27223(12) 0.0647(7) Uani 1 1 d . . .
O4 O 0.2199(2) 0.22150(19) 0.29299(13) 0.0669(7) Uani 1 1 d . . .
O5 O 0.0731(2) 0.41366(19) 0.29050(14) 0.0676(7) Uani 1 1 d . . .
O6 O 0.0283(2) 0.5612(2) 0.34379(14) 0.0690(7) Uani 1 1 d . . .
O7 O 0.39936(19) 0.58129(18) 0.45139(12) 0.0543(6) Uani 1 1 d . . .
O8 O 0.2246(2) 0.67590(16) 0.40891(12) 0.0584(6) Uani 1 1 d . . .
O17 O 0.1676(3) 0.1719(2) 0.61579(15) 0.0820(9) Uani 1 1 d . . .
N3 N 0.4202(2) 0.21173(19) 0.36858(13) 0.0441(6) Uani 1 1 d . . .
N4 N 0.2243(2) 0.50040(19) 0.37744(13) 0.0432(6) Uani 1 1 d . . .
C3 C 0.2915(3) 0.4162(2) 0.37916(16) 0.0451(7) Uani 1 1 d . . .
C4 C 0.1187(3) 0.5822(3) 0.25141(16) 0.0470(8) Uani 1 1 d . . .
C9 C 0.2523(3) 0.5512(2) 0.50749(15) 0.0404(7) Uani 1 1 d . . .
C12 C 0.1642(3) 0.3078(3) 0.46489(17) 0.0495(8) Uani 1 1 d . . .
H12 H 0.1167 0.3468 0.4307 0.059 Uiso 1 1 calc R . .
C15 C 0.1263(3) 0.2689(3) 0.51323(19) 0.0562(9) Uani 1 1 d . . .
H15 H 0.0538 0.2812 0.5112 0.067 Uiso 1 1 calc R . .
C17 C 0.5577(3) 0.1520(3) 0.24591(18) 0.0574(9) Uani 1 1 d . . .
H17 H 0.5407 0.0870 0.2502 0.069 Uiso 1 1 calc R . .
C20 C 0.4098(3) 0.3108(2) 0.39436(16) 0.0455(7) Uani 1 1 d . . .
H20 H 0.4795 0.3272 0.4313 0.055 Uiso 1 1 calc R . .
C21 C 0.3272(3) 0.4932(2) 0.55607(15) 0.0455(7) Uani 1 1 d . . .
H21 H 0.3945 0.4752 0.5518 0.055 Uiso 1 1 calc R . .
C23 C 0.5642(3) 0.2184(2) 0.29702(17) 0.0490(8) Uani 1 1 d . . .
C24 C 0.3002(3) 0.4623(3) 0.61123(16) 0.0528(9) Uani 1 1 d . . .
H24 H 0.3495 0.4228 0.6443 0.063 Uiso 1 1 calc R . .
C25 C 0.2705(3) 0.0718(3) 0.37236(17) 0.0528(8) Uani 1 1 d . . .
C27 C 0.1275(3) 0.5469(3) 0.56884(18) 0.0592(10) Uani 1 1 d . . .
H27 H 0.0605 0.5648 0.5735 0.071 Uiso 1 1 calc R . .
C28 C 0.3391(3) 0.2289(3) 0.51652(18) 0.0555(9) Uani 1 1 d . . .
H28 H 0.4105 0.2140 0.5176 0.067 Uiso 1 1 calc R . .
C33 C 0.1090(4) 0.7337(3) 0.1949(2) 0.0744(12) Uani 1 1 d . . .
H33 H 0.0940 0.8001 0.1916 0.089 Uiso 1 1 calc R . .
C36 C 0.0937(3) 0.6801(3) 0.24694(19) 0.0602(10) Uani 1 1 d . . .
H36 H 0.0672 0.7097 0.2782 0.072 Uiso 1 1 calc R . .
C38 C 0.1461(4) 0.6895(4) 0.1486(2) 0.0782(13) Uani 1 1 d . . .
H38 H 0.1550 0.7262 0.1135 0.094 Uiso 1 1 calc R . .
C43 C 0.1702(4) 0.5926(4) 0.15287(19) 0.0719(12) Uani 1 1 d . . .
H43 H 0.1959 0.5635 0.1211 0.086 Uiso 1 1 calc R . .
C44 C 0.2009(3) 0.4897(3) 0.61730(17) 0.0555(9) Uani 1 1 d . . .
H44 H 0.1836 0.4691 0.6547 0.067 Uiso 1 1 calc R . .
C46 C 0.1963(3) 0.2112(3) 0.56500(18) 0.0559(9) Uani 1 1 d . . .
C47 C 0.3016(3) 0.1895(3) 0.56529(19) 0.0650(11) Uani 1 1 d . . .
H47 H 0.3476 0.1481 0.5984 0.078 Uiso 1 1 calc R . .
C49 C 0.1564(3) 0.5373(3) 0.20492(17) 0.0565(9) Uani 1 1 d . . .
H49 H 0.1724 0.4710 0.2083 0.068 Uiso 1 1 calc R . .
C50 C 0.3742(3) 0.3984(2) 0.34415(18) 0.0528(9) Uani 1 1 d . . .
H50A H 0.4305 0.4487 0.3514 0.063 Uiso 1 1 calc R . .
H50B H 0.3413 0.3805 0.2965 0.063 Uiso 1 1 calc R . .
C56 C 0.5895(3) 0.3147(3) 0.2914(2) 0.0632(10) Uani 1 1 d . . .
H56 H 0.5950 0.3585 0.3262 0.076 Uiso 1 1 calc R . .
C57 C 0.5767(4) 0.1837(3) 0.1893(2) 0.0677(11) Uani 1 1 d . . .
H57 H 0.5729 0.1400 0.1547 0.081 Uiso 1 1 calc R . .
C58 C 0.0713(4) 0.2086(4) 0.6257(3) 0.0856(14) Uani 1 1 d . . .
H58A H 0.0602 0.1750 0.6629 0.128 Uiso 1 1 calc R . .
H58B H 0.0075 0.1989 0.5850 0.128 Uiso 1 1 calc R . .
H58C H 0.0806 0.2770 0.6358 0.128 Uiso 1 1 calc R . .
C59 C 0.6013(4) 0.2795(4) 0.1832(2) 0.0766(12) Uani 1 1 d . . .
H59 H 0.6146 0.3002 0.1445 0.092 Uiso 1 1 calc R . .
C66 C 0.6066(4) 0.3451(3) 0.2332(3) 0.0798(13) Uani 1 1 d . . .
H66 H 0.6217 0.4102 0.2279 0.096 Uiso 1 1 calc R . .
C67 C 0.3430(4) -0.0023(3) 0.4059(2) 0.0733(12) Uani 1 1 d . . .
H67 H 0.4119 -0.0086 0.4007 0.088 Uiso 1 1 calc R . .
C68 C 0.1418(5) 0.0173(5) 0.4243(3) 0.0991(17) Uani 1 1 d . . .
H68 H 0.0748 0.0243 0.4318 0.119 Uiso 1 1 calc R . .
C69 C 0.1702(4) 0.0827(4) 0.3812(2) 0.0801(13) Uani 1 1 d . . .
H69 H 0.1217 0.1325 0.3592 0.096 Uiso 1 1 calc R . .
C70 C 0.2720(3) 0.2903(2) 0.46597(15) 0.0409(7) Uani 1 1 d . . .
C71 C 0.3127(3) 0.3355(2) 0.41653(15) 0.0404(7) Uani 1 1 d . . .
C88 C 0.1515(3) 0.5786(3) 0.51287(17) 0.0526(9) Uani 1 1 d . . .
H88 H 0.1013 0.6173 0.4797 0.063 Uiso 1 1 calc R . .
C90 C 0.3128(5) -0.0662(4) 0.4467(2) 0.0894(15) Uani 1 1 d . . .
H90 H 0.3612 -0.1161 0.4686 0.107 Uiso 1 1 calc R . .
C91 C 0.2141(5) -0.0574(4) 0.4553(3) 0.0934(16) Uani 1 1 d . . .
H91 H 0.1943 -0.1020 0.4824 0.112 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
O8 S1 O7 120.43(16) . . ?
O8 S1 N4 106.44(14) . . ?
O7 S1 N4 106.00(14) . . ?
O8 S1 C9 110.34(15) . . ?
O7 S1 C9 108.34(15) . . ?
N4 S1 C9 103.95(14) . . ?
O2 S5 O1 119.42(17) . . ?
O2 S5 N3 104.69(14) . . ?
O1 S5 N3 108.04(16) . . ?
O2 S5 C23 108.15(17) . . ?
O1 S5 C23 109.20(16) . . ?
N3 S5 C23 106.60(15) . . ?
O3 S6 O4 120.66(16) . . ?
O3 S6 N3 106.38(15) . . ?
O4 S6 N3 106.55(14) . . ?
O3 S6 C25 108.65(17) . . ?
O4 S6 C25 108.25(18) . . ?
N3 S6 C25 105.33(15) . . ?
O6 S8 O5 121.08(18) . . ?
O6 S8 N4 107.13(15) . . ?
O5 S8 N4 103.59(15) . . ?
O6 S8 C4 109.48(17) . . ?
O5 S8 C4 108.42(17) . . ?
N4 S8 C4 106.07(14) . . ?
C46 O17 C58 117.7(3) . . ?
C20 N3 S6 120.8(2) . . ?
C20 N3 S5 116.3(2) . . ?
S6 N3 S5 120.60(15) . . ?
C3 N4 S8 119.5(2) . . ?
C3 N4 S1 116.8(2) . . ?
S8 N4 S1 123.63(16) . . ?
C71 C3 N4 133.1(3) . . ?
C71 C3 C50 96.8(3) . . ?
N4 C3 C50 129.6(3) . . ?
C36 C4 C49 121.3(3) . . ?
C36 C4 S8 120.3(3) . . ?
C49 C4 S8 118.4(3) . . ?
C21 C9 C88 121.5(3) . . ?
C21 C9 S1 119.7(2) . . ?
C88 C9 S1 118.8(2) . . ?
C15 C12 C70 121.7(3) . . ?
C15 C12 H12 119.2 . . ?
C70 C12 H12 119.2 . . ?
C12 C15 C46 120.0(3) . . ?
C12 C15 H15 120.0 . . ?
C46 C15 H15 120.0 . . ?
C57 C17 C23 118.8(4) . . ?
C57 C17 H17 120.6 . . ?
C23 C17 H17 120.6 . . ?
N3 C20 C71 120.4(3) . . ?
N3 C20 C50 120.2(3) . . ?
C71 C20 C50 87.6(2) . . ?
N3 C20 H20 109.0 . . ?
C71 C20 H20 109.0 . . ?
C50 C20 H20 109.0 . . ?
C9 C21 C24 118.7(3) . . ?
C9 C21 H21 120.7 . . ?
C24 C21 H21 120.7 . . ?
C56 C23 C17 121.1(3) . . ?
C56 C23 S5 119.0(3) . . ?
C17 C23 S5 119.7(3) . . ?
C44 C24 C21 120.3(3) . . ?
C44 C24 H24 119.8 . . ?
C21 C24 H24 119.8 . . ?
C69 C25 C67 120.2(4) . . ?
C69 C25 S6 119.6(3) . . ?
C67 C25 S6 120.2(3) . . ?
C44 C27 C88 120.8(3) . . ?
C44 C27 H27 119.6 . . ?
C88 C27 H27 119.6 . . ?
C47 C28 C70 121.2(3) . . ?
C47 C28 H28 119.4 . . ?
C70 C28 H28 119.4 . . ?
C38 C33 C36 120.4(4) . . ?
C38 C33 H33 119.8 . . ?
C36 C33 H33 119.8 . . ?
C4 C36 C33 118.6(4) . . ?
C4 C36 H36 120.7 . . ?
C33 C36 H36 120.7 . . ?
C43 C38 C33 121.0(4) . . ?
C43 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C38 C43 C49 119.8(4) . . ?
C38 C43 H43 120.1 . . ?
C49 C43 H43 120.1 . . ?
C27 C44 C24 120.4(3) . . ?
C27 C44 H44 119.8 . . ?
C24 C44 H44 119.8 . . ?
O17 C46 C47 116.5(3) . . ?
O17 C46 C15 124.2(3) . . ?
C47 C46 C15 119.3(3) . . ?
C46 C47 C28 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C28 C47 H47 119.8 . . ?
C4 C49 C43 119.0(4) . . ?
C4 C49 H49 120.5 . . ?
C43 C49 H49 120.5 . . ?
C3 C50 C20 83.4(2) . . ?
C3 C50 H50A 114.7 . . ?
C20 C50 H50A 114.7 . . ?
C3 C50 H50B 114.7 . . ?
C20 C50 H50B 114.7 . . ?
H50A C50 H50B 111.8 . . ?
C23 C56 C66 118.9(4) . . ?
C23 C56 H56 120.6 . . ?
C66 C56 H56 120.6 . . ?
C17 C57 C59 120.4(4) . . ?
C17 C57 H57 119.8 . . ?
C59 C57 H57 119.8 . . ?
O17 C58 H58A 109.5 . . ?
O17 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O17 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C66 C59 C57 120.8(4) . . ?
C66 C59 H59 119.6 . . ?
C57 C59 H59 119.6 . . ?
C59 C66 C56 120.0(4) . . ?
C59 C66 H66 120.0 . . ?
C56 C66 H66 120.0 . . ?
C90 C67 C25 119.9(4) . . ?
C90 C67 H67 120.1 . . ?
C25 C67 H67 120.1 . . ?
C91 C68 C69 119.5(5) . . ?
C91 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C25 C69 C68 118.9(5) . . ?
C25 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C28 C70 C12 117.4(3) . . ?
C28 C70 C71 121.5(3) . . ?
C12 C70 C71 121.1(3) . . ?
C3 C71 C70 136.6(3) . . ?
C3 C71 C20 91.4(3) . . ?
C70 C71 C20 131.6(3) . . ?
C27 C88 C9 118.4(3) . . ?
C27 C88 H88 120.8 . . ?
C9 C88 H88 120.8 . . ?
C91 C90 C67 120.7(5) . . ?
C91 C90 H90 119.6 . . ?
C67 C90 H90 119.6 . . ?
C90 C91 C68 120.7(5) . . ?
C90 C91 H91 119.6 . . ?
C68 C91 H91 119.6 . . ?
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 O8 1.420(2) . ?
S1 O7 1.423(2) . ?
S1 N4 1.693(3) . ?
S1 C9 1.751(3) . ?
S5 O2 1.423(3) . ?
S5 O1 1.424(3) . ?
S5 N3 1.689(3) . ?
S5 C23 1.752(4) . ?
S6 O3 1.424(3) . ?
S6 O4 1.424(3) . ?
S6 N3 1.688(3) . ?
S6 C25 1.751(4) . ?
S8 O6 1.417(3) . ?
S8 O5 1.428(3) . ?
S8 N4 1.684(3) . ?
S8 C4 1.756(3) . ?
O17 C46 1.355(4) . ?
O17 C58 1.414(5) . ?
N3 C20 1.487(4) . ?
N4 C3 1.434(4) . ?
C3 C71 1.329(4) . ?
C3 C50 1.506(5) . ?
C4 C36 1.377(5) . ?
C4 C49 1.377(5) . ?
C9 C21 1.381(4) . ?
C9 C88 1.386(4) . ?
C12 C15 1.376(5) . ?
C12 C70 1.393(5) . ?
C12 H12 0.9300 . ?
C15 C46 1.387(5) . ?
C15 H15 0.9300 . ?
C17 C57 1.364(5) . ?
C17 C23 1.387(5) . ?
C17 H17 0.9300 . ?
C20 C71 1.512(4) . ?
C20 C50 1.557(5) . ?
C20 H20 0.9800 . ?
C21 C24 1.385(5) . ?
C21 H21 0.9300 . ?
C23 C56 1.376(5) . ?
C24 C44 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C69 1.369(6) . ?
C25 C67 1.390(5) . ?
C27 C44 1.364(5) . ?
C27 C88 1.384(5) . ?
C27 H27 0.9300 . ?
C28 C47 1.384(5) . ?
C28 C70 1.390(4) . ?
C28 H28 0.9300 . ?
C33 C38 1.365(6) . ?
C33 C36 1.385(5) . ?
C33 H33 0.9300 . ?
C36 H36 0.9300 . ?
C38 C43 1.363(7) . ?
C38 H38 0.9300 . ?
C43 C49 1.391(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C56 C66 1.378(6) . ?
C56 H56 0.9300 . ?
C57 C59 1.369(6) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C66 1.365(6) . ?
C59 H59 0.9300 . ?
C66 H66 0.9300 . ?
C67 C90 1.372(6) . ?
C67 H67 0.9300 . ?
C68 C91 1.381(8) . ?
C68 C69 1.410(7) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.453(4) . ?
C88 H88 0.9300 . ?
C90 C91 1.344(7) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
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
O3 S6 N3 C20 146.4(2) . . . . ?
O4 S6 N3 C20 16.5(3) . . . . ?
C25 S6 N3 C20 -98.4(3) . . . . ?
O3 S6 N3 S5 -15.6(2) . . . . ?
O4 S6 N3 S5 -145.50(19) . . . . ?
C25 S6 N3 S5 99.6(2) . . . . ?
O2 S5 N3 C20 26.7(3) . . . . ?
O1 S5 N3 C20 155.0(2) . . . . ?
C23 S5 N3 C20 -87.7(2) . . . . ?
O2 S5 N3 S6 -170.48(18) . . . . ?
O1 S5 N3 S6 -42.2(2) . . . . ?
C23 S5 N3 S6 75.1(2) . . . . ?
O6 S8 N4 C3 147.4(2) . . . . ?
O5 S8 N4 C3 18.3(3) . . . . ?
C4 S8 N4 C3 -95.7(3) . . . . ?
O6 S8 N4 S1 -37.2(2) . . . . ?
O5 S8 N4 S1 -166.26(19) . . . . ?
C4 S8 N4 S1 79.7(2) . . . . ?
O8 S1 N4 C3 157.0(2) . . . . ?
O7 S1 N4 C3 27.7(3) . . . . ?
C9 S1 N4 C3 -86.4(2) . . . . ?
O8 S1 N4 S8 -18.5(2) . . . . ?
O7 S1 N4 S8 -147.83(18) . . . . ?
C9 S1 N4 S8 98.1(2) . . . . ?
S8 N4 C3 C71 -101.8(4) . . . . ?
S1 N4 C3 C71 82.5(4) . . . . ?
S8 N4 C3 C50 87.6(4) . . . . ?
S1 N4 C3 C50 -88.1(4) . . . . ?
O6 S8 C4 C36 16.1(3) . . . . ?
O5 S8 C4 C36 150.1(3) . . . . ?
N4 S8 C4 C36 -99.2(3) . . . . ?
O6 S8 C4 C49 -161.8(3) . . . . ?
O5 S8 C4 C49 -27.8(3) . . . . ?
N4 S8 C4 C49 82.9(3) . . . . ?
O8 S1 C9 C21 -155.2(3) . . . . ?
O7 S1 C9 C21 -21.4(3) . . . . ?
N4 S1 C9 C21 91.1(3) . . . . ?
O8 S1 C9 C88 26.9(3) . . . . ?
O7 S1 C9 C88 160.7(3) . . . . ?
N4 S1 C9 C88 -86.8(3) . . . . ?
C70 C12 C15 C46 0.5(6) . . . . ?
S6 N3 C20 C71 39.0(4) . . . . ?
S5 N3 C20 C71 -158.3(2) . . . . ?
S6 N3 C20 C50 -67.5(4) . . . . ?
S5 N3 C20 C50 95.2(3) . . . . ?
C88 C9 C21 C24 -0.2(5) . . . . ?
S1 C9 C21 C24 -178.0(3) . . . . ?
C57 C17 C23 C56 -0.1(6) . . . . ?
C57 C17 C23 S5 -175.9(3) . . . . ?
O2 S5 C23 C56 -32.4(3) . . . . ?
O1 S5 C23 C56 -163.8(3) . . . . ?
N3 S5 C23 C56 79.7(3) . . . . ?
O2 S5 C23 C17 143.4(3) . . . . ?
O1 S5 C23 C17 12.0(4) . . . . ?
N3 S5 C23 C17 -104.5(3) . . . . ?
C9 C21 C24 C44 -0.4(5) . . . . ?
O3 S6 C25 C69 -129.9(3) . . . . ?
O4 S6 C25 C69 2.7(4) . . . . ?
N3 S6 C25 C69 116.4(3) . . . . ?
O3 S6 C25 C67 49.6(4) . . . . ?
O4 S6 C25 C67 -177.7(3) . . . . ?
N3 S6 C25 C67 -64.0(3) . . . . ?
C49 C4 C36 C33 -1.0(6) . . . . ?
S8 C4 C36 C33 -178.8(3) . . . . ?
C38 C33 C36 C4 1.2(6) . . . . ?
C36 C33 C38 C43 -0.9(7) . . . . ?
C33 C38 C43 C49 0.4(7) . . . . ?
C88 C27 C44 C24 -0.2(6) . . . . ?
C21 C24 C44 C27 0.5(6) . . . . ?
C58 O17 C46 C47 166.8(4) . . . . ?
C58 O17 C46 C15 -14.7(6) . . . . ?
C12 C15 C46 O17 178.2(4) . . . . ?
C12 C15 C46 C47 -3.3(6) . . . . ?
O17 C46 C47 C28 -178.0(4) . . . . ?
C15 C46 C47 C28 3.3(6) . . . . ?
C70 C28 C47 C46 -0.5(6) . . . . ?
C36 C4 C49 C43 0.5(5) . . . . ?
S8 C4 C49 C43 178.4(3) . . . . ?
C38 C43 C49 C4 -0.2(6) . . . . ?
C71 C3 C50 C20 -6.8(3) . . . . ?
N4 C3 C50 C20 166.3(3) . . . . ?
N3 C20 C50 C3 130.0(3) . . . . ?
C71 C20 C50 C3 5.9(2) . . . . ?
C17 C23 C56 C66 1.1(6) . . . . ?
S5 C23 C56 C66 176.9(3) . . . . ?
C23 C17 C57 C59 -0.2(6) . . . . ?
C17 C57 C59 C66 -0.4(7) . . . . ?
C57 C59 C66 C56 1.5(8) . . . . ?
C23 C56 C66 C59 -1.8(7) . . . . ?
C69 C25 C67 C90 1.6(6) . . . . ?
S6 C25 C67 C90 -177.9(4) . . . . ?
C67 C25 C69 C68 -0.5(7) . . . . ?
S6 C25 C69 C68 179.0(4) . . . . ?
C91 C68 C69 C25 -1.4(8) . . . . ?
C47 C28 C70 C12 -2.2(5) . . . . ?
C47 C28 C70 C71 177.1(3) . . . . ?
C15 C12 C70 C28 2.2(5) . . . . ?
C15 C12 C70 C71 -177.1(3) . . . . ?
N4 C3 C71 C70 7.7(7) . . . . ?
C50 C3 C71 C70 -179.6(4) . . . . ?
N4 C3 C71 C20 -165.8(4) . . . . ?
C50 C3 C71 C20 6.9(3) . . . . ?
C28 C70 C71 C3 -152.4(4) . . . . ?
C12 C70 C71 C3 26.9(6) . . . . ?
C28 C70 C71 C20 18.9(5) . . . . ?
C12 C70 C71 C20 -161.8(3) . . . . ?
N3 C20 C71 C3 -130.6(3) . . . . ?
C50 C20 C71 C3 -6.7(3) . . . . ?
N3 C20 C71 C70 55.4(5) . . . . ?
C50 C20 C71 C70 179.3(3) . . . . ?
C44 C27 C88 C9 -0.3(6) . . . . ?
C21 C9 C88 C27 0.5(5) . . . . ?
S1 C9 C88 C27 178.4(3) . . . . ?
C25 C67 C90 C91 -0.7(8) . . . . ?
C67 C90 C91 C68 -1.2(9) . . . . ?
C69 C68 C91 C90 2.3(9) . . . . ?
