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#$Date: 2019-10-07 10:58:24 +0300 (Mon, 07 Oct 2019) $
#$Revision: 219123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234410.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_7234410
loop_
_publ_author_name
'Wenlong Li'
'Yunsong Cai'
'Xin Li'
'Hans Agren'
'He Tian'
'Wei-Hong Zhu'
_publ_section_title
;
 Sterically hindered diarylethenes with a benzobis(thiadiazole) bridge:
 photochemical and kinetic studies
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8665
_journal_page_last               8674
_journal_paper_doi               10.1039/C5TC01796C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C32 H26 N4 O2 S4'
_chemical_formula_sum            'C32 H26 N4 O2 S4'
_chemical_formula_weight         626.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 103.364(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1783(17)
_cell_length_b                   11.4535(13)
_cell_length_c                   15.8616(17)
_cell_measurement_reflns_used    6897
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.41
_cell_volume                     2859.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.840
_diffrn_reflns_theta_min         1.294
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+0.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6555
_reflns_number_total             8877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8665.cif
_cod_data_source_block           dm14162
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234410
_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   0.890
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_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
N1 N 0.61690(9) 0.61471(14) 0.18770(10) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.59766(10) 0.52702(15) 0.04151(10) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.89273(10) 0.43701(15) 0.09499(10) 0.0292(3) Uani 1 1 d . . . . .
N4 N 0.75329(11) 0.42851(15) -0.01222(10) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.57088(8) 0.58461(13) 0.72780(8) 0.0298(3) Uani 1 1 d . . . . .
O2 O 1.40456(10) 0.72945(16) 0.33944(13) 0.0505(4) Uani 1 1 d . . . . .
S1 S 0.80498(3) 0.75771(4) 0.45520(3) 0.02396(11) Uani 1 1 d . . . . .
S2 S 1.05060(3) 0.48735(4) 0.39447(3) 0.02270(10) Uani 1 1 d . . . . .
S3 S 0.54340(3) 0.59043(5) 0.10197(3) 0.03123(12) Uani 1 1 d . . . . .
S4 S 0.85212(4) 0.39357(5) -0.00278(3) 0.03502(13) Uani 1 1 d . . . . .
C1 C 0.72937(10) 0.65051(15) 0.45081(11) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.71872(10) 0.58798(15) 0.37553(11) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.77242(10) 0.62878(14) 0.32100(10) 0.0188(3) Uani 1 1 d . . . . .
C4 C 0.82351(10) 0.72008(15) 0.35646(11) 0.0204(3) Uani 1 1 d . . . . .
C5 C 0.88787(11) 0.78728(16) 0.32257(12) 0.0264(4) Uani 1 1 d . . . . .
H5A H 0.9448 0.7577 0.3490 0.040 Uiso 1 1 calc R U . . .
H5B H 0.8844 0.8701 0.3370 0.040 Uiso 1 1 calc R U . . .
H5C H 0.8767 0.7782 0.2595 0.040 Uiso 1 1 calc R U . . .
C6 C 0.66383(11) 0.48101(16) 0.35713(12) 0.0252(4) Uani 1 1 d . . . . .
H6A H 0.6618 0.4426 0.4118 0.038 Uiso 1 1 calc R U . . .
H6B H 0.6876 0.4271 0.3210 0.038 Uiso 1 1 calc R U . . .
H6C H 0.6062 0.5035 0.3266 0.038 Uiso 1 1 calc R U . . .
C7 C 0.77045(10) 0.57626(15) 0.23512(10) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.68894(10) 0.57183(15) 0.17293(11) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.67720(11) 0.52300(15) 0.08836(11) 0.0225(3) Uani 1 1 d . . . . .
C10 C 0.74994(12) 0.47708(16) 0.06315(11) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.82955(11) 0.48286(16) 0.12478(11) 0.0227(3) Uani 1 1 d . . . . .
C12 C 0.83999(10) 0.53187(15) 0.21089(10) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.92589(10) 0.52894(15) 0.26804(11) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.94527(10) 0.47136(15) 0.34601(11) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.88848(11) 0.40216(16) 0.38820(12) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.8597 0.4545 0.4211 0.036 Uiso 1 1 calc R U . . .
H15B H 0.9222 0.3448 0.4275 0.036 Uiso 1 1 calc R U . . .
H15C H 0.8461 0.3615 0.3438 0.036 Uiso 1 1 calc R U . . .
C16 C 0.99736(11) 0.58611(15) 0.24733(11) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.99050(11) 0.66163(18) 0.16895(12) 0.0292(4) Uani 1 1 d . . . . .
H17A H 1.0297 0.7277 0.1833 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9322 0.6908 0.1500 0.044 Uiso 1 1 calc R U . . .
H17C H 1.0051 0.6158 0.1223 0.044 Uiso 1 1 calc R U . . .
C18 C 1.06999(10) 0.57228(15) 0.31070(11) 0.0202(3) Uani 1 1 d . . . . .
C19 C 1.15584(10) 0.61749(15) 0.31639(11) 0.0220(3) Uani 1 1 d . . . . .
C20 C 1.18854(11) 0.62659(17) 0.24285(12) 0.0267(4) Uani 1 1 d . . . . .
H20 H 1.1537 0.6057 0.1881 0.032 Uiso 1 1 calc R U . . .
C21 C 1.27061(12) 0.66531(17) 0.24724(13) 0.0299(4) Uani 1 1 d . . . . .
H21 H 1.2913 0.6718 0.1961 0.036 Uiso 1 1 calc R U . . .
C22 C 1.32205(12) 0.69443(18) 0.32680(15) 0.0331(4) Uani 1 1 d . . . . .
C23 C 1.29061(12) 0.68722(19) 0.40063(14) 0.0340(4) Uani 1 1 d . . . . .
H23 H 1.3256 0.7087 0.4551 0.041 Uiso 1 1 calc R U . . .
C24 C 1.20910(12) 0.64917(17) 0.39574(12) 0.0278(4) Uani 1 1 d . . . . .
H24 H 1.1886 0.6443 0.4471 0.033 Uiso 1 1 calc R U . . .
C25 C 1.44475(14) 0.7116(2) 0.26960(18) 0.0486(6) Uani 1 1 d . . . . .
H25A H 1.4352 0.6311 0.2487 0.073 Uiso 1 1 calc R U . . .
H25B H 1.5059 0.7257 0.2896 0.073 Uiso 1 1 calc R U . . .
H25C H 1.4208 0.7657 0.2224 0.073 Uiso 1 1 calc R U . . .
C26 C 0.68813(11) 0.63590(16) 0.52321(11) 0.0222(3) Uani 1 1 d . . . . .
C27 C 0.73561(11) 0.63892(16) 0.60815(11) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.7950 0.6530 0.6187 0.028 Uiso 1 1 calc R U . . .
C28 C 0.69901(11) 0.62201(16) 0.67776(11) 0.0232(3) Uani 1 1 d . . . . .
H28 H 0.7330 0.6242 0.7353 0.028 Uiso 1 1 calc R U . . .
C29 C 0.61288(11) 0.60190(16) 0.66315(11) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.56393(12) 0.59981(17) 0.57923(12) 0.0283(4) Uani 1 1 d . . . . .
H30 H 0.5045 0.5864 0.5691 0.034 Uiso 1 1 calc R U . . .
C31 C 0.60100(11) 0.61710(18) 0.51025(12) 0.0273(4) Uani 1 1 d . . . . .
H31 H 0.5666 0.6162 0.4529 0.033 Uiso 1 1 calc R U . . .
C32 C 0.61870(13) 0.60101(19) 0.81478(12) 0.0322(4) Uani 1 1 d . . . . .
H32A H 0.6641 0.5426 0.8284 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5811 0.5923 0.8548 0.048 Uiso 1 1 calc R U . . .
H32C H 0.6437 0.6794 0.8208 0.048 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C8 N1 S3 107.01(13) . .
C9 N2 S3 105.81(12) . .
C11 N3 S4 106.69(13) . .
C10 N4 S4 105.32(13) . .
C29 O1 C32 116.89(14) . .
C22 O2 C25 116.82(19) . .
C4 S1 C1 93.23(8) . .
C14 S2 C18 93.07(8) . .
N1 S3 N2 100.52(8) . .
N3 S4 N4 100.72(8) . .
C2 C1 C26 129.48(16) . .
C2 C1 S1 110.67(13) . .
C26 C1 S1 119.83(13) . .
C1 C2 C3 112.52(15) . .
C1 C2 C6 123.09(16) . .
C3 C2 C6 124.09(15) . .
C4 C3 C2 113.08(15) . .
C4 C3 C7 124.71(15) . .
C2 C3 C7 122.21(14) . .
C3 C4 C5 130.62(16) . .
C3 C4 S1 110.49(13) . .
C5 C4 S1 118.89(13) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 118.18(15) . .
C12 C7 C3 124.37(15) . .
C8 C7 C3 117.45(14) . .
N1 C8 C9 112.21(15) . .
N1 C8 C7 124.07(15) . .
C9 C8 C7 123.72(16) . .
N2 C9 C8 114.44(16) . .
N2 C9 C10 127.59(16) . .
C8 C9 C10 117.97(15) . .
N4 C10 C11 114.64(17) . .
N4 C10 C9 127.79(17) . .
C11 C10 C9 117.57(15) . .
N3 C11 C10 112.62(15) . .
N3 C11 C12 123.78(16) . .
C10 C11 C12 123.60(15) . .
C7 C12 C11 118.96(15) . .
C7 C12 C13 123.74(15) . .
C11 C12 C13 117.30(15) . .
C14 C13 C16 113.46(15) . .
C14 C13 C12 123.49(15) . .
C16 C13 C12 123.05(15) . .
C13 C14 C15 128.78(15) . .
C13 C14 S2 110.50(13) . .
C15 C14 S2 120.72(13) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C13 112.38(15) . .
C18 C16 C17 124.29(15) . .
C13 C16 C17 123.08(15) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 C19 130.20(16) . .
C16 C18 S2 110.58(12) . .
C19 C18 S2 119.21(12) . .
C20 C19 C24 117.41(16) . .
C20 C19 C18 120.88(16) . .
C24 C19 C18 121.67(16) . .
C21 C20 C19 121.80(17) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C22 C21 C20 119.38(18) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
O2 C22 C21 124.58(19) . .
O2 C22 C23 115.61(19) . .
C21 C22 C23 119.80(17) . .
C24 C23 C22 120.48(18) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C19 121.11(18) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
O2 C25 H25A 109.5 . .
O2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C31 117.45(16) . .
C27 C26 C1 120.51(16) . .
C31 C26 C1 122.03(16) . .
C28 C27 C26 121.92(16) . .
C28 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
C29 C28 C27 119.50(16) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
O1 C29 C28 123.76(16) . .
O1 C29 C30 116.45(16) . .
C28 C29 C30 119.78(17) . .
C31 C30 C29 120.28(17) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C26 121.07(17) . .
C30 C31 H31 119.5 . .
C26 C31 H31 119.5 . .
O1 C32 H32A 109.5 . .
O1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C8 1.334(2) .
N1 S3 1.6103(15) .
N2 C9 1.330(2) .
N2 S3 1.6145(17) .
N3 C11 1.329(2) .
N3 S4 1.6166(16) .
N4 C10 1.331(2) .
N4 S4 1.6212(18) .
O1 C29 1.369(2) .
O1 C32 1.430(2) .
O2 C22 1.364(2) .
O2 C25 1.423(3) .
S1 C4 1.7162(17) .
S1 C1 1.7232(18) .
S2 C14 1.7096(17) .
S2 C18 1.7328(17) .
C1 C2 1.369(2) .
C1 C26 1.465(2) .
C2 C3 1.438(2) .
C2 C6 1.502(2) .
C3 C4 1.371(2) .
C3 C7 1.483(2) .
C4 C5 1.491(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C12 1.368(2) .
C7 C8 1.454(2) .
C8 C9 1.425(2) .
C9 C10 1.428(3) .
C10 C11 1.427(2) .
C11 C12 1.450(2) .
C12 C13 1.474(2) .
C13 C14 1.372(2) .
C13 C16 1.432(2) .
C14 C15 1.485(2) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.367(2) .
C16 C17 1.497(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.465(2) .
C19 C20 1.392(3) .
C19 C24 1.399(2) .
C20 C21 1.386(3) .
C20 H20 0.9500 .
C21 C22 1.382(3) .
C21 H21 0.9500 .
C22 C23 1.383(3) .
C23 C24 1.374(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.389(2) .
C26 C31 1.393(2) .
C27 C28 1.382(2) .
C27 H27 0.9500 .
C28 C29 1.378(2) .
C28 H28 0.9500 .
C29 C30 1.383(2) .
C30 C31 1.378(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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
C8 N1 S3 N2 -0.79(14) . . . .
C9 N2 S3 N1 0.05(14) . . . .
C11 N3 S4 N4 -0.68(15) . . . .
C10 N4 S4 N3 0.36(15) . . . .
C4 S1 C1 C2 -0.12(14) . . . .
C4 S1 C1 C26 178.68(14) . . . .
C26 C1 C2 C3 -179.06(17) . . . .
S1 C1 C2 C3 -0.41(19) . . . .
C26 C1 C2 C6 -5.2(3) . . . .
S1 C1 C2 C6 173.50(13) . . . .
C1 C2 C3 C4 0.9(2) . . . .
C6 C2 C3 C4 -172.92(16) . . . .
C1 C2 C3 C7 -178.50(15) . . . .
C6 C2 C3 C7 7.7(3) . . . .
C2 C3 C4 C5 179.77(17) . . . .
C7 C3 C4 C5 -0.8(3) . . . .
C2 C3 C4 S1 -0.98(18) . . . .
C7 C3 C4 S1 178.41(13) . . . .
C1 S1 C4 C3 0.64(14) . . . .
C1 S1 C4 C5 179.99(14) . . . .
C4 C3 C7 C12 56.0(2) . . . .
C2 C3 C7 C12 -124.69(19) . . . .
C4 C3 C7 C8 -124.11(18) . . . .
C2 C3 C7 C8 55.2(2) . . . .
S3 N1 C8 C9 1.26(18) . . . .
S3 N1 C8 C7 -179.85(14) . . . .
C12 C7 C8 N1 -178.23(17) . . . .
C3 C7 C8 N1 1.9(2) . . . .
C12 C7 C8 C9 0.5(3) . . . .
C3 C7 C8 C9 -179.39(16) . . . .
S3 N2 C9 C8 0.69(19) . . . .
S3 N2 C9 C10 -178.75(16) . . . .
N1 C8 C9 N2 -1.3(2) . . . .
C7 C8 C9 N2 179.77(16) . . . .
N1 C8 C9 C10 178.16(16) . . . .
C7 C8 C9 C10 -0.7(3) . . . .
S4 N4 C10 C11 0.1(2) . . . .
S4 N4 C10 C9 179.96(16) . . . .
N2 C9 C10 N4 -0.2(3) . . . .
C8 C9 C10 N4 -179.64(18) . . . .
N2 C9 C10 C11 179.69(17) . . . .
C8 C9 C10 C11 0.3(2) . . . .
S4 N3 C11 C10 0.76(19) . . . .
S4 N3 C11 C12 179.92(14) . . . .
N4 C10 C11 N3 -0.6(2) . . . .
C9 C10 C11 N3 179.52(16) . . . .
N4 C10 C11 C12 -179.71(17) . . . .
C9 C10 C11 C12 0.4(3) . . . .
C8 C7 C12 C11 0.1(2) . . . .
C3 C7 C12 C11 -179.97(16) . . . .
C8 C7 C12 C13 -178.86(15) . . . .
C3 C7 C12 C13 1.1(3) . . . .
N3 C11 C12 C7 -179.63(17) . . . .
C10 C11 C12 C7 -0.6(3) . . . .
N3 C11 C12 C13 -0.6(3) . . . .
C10 C11 C12 C13 178.47(16) . . . .
C7 C12 C13 C14 59.7(2) . . . .
C11 C12 C13 C14 -119.27(19) . . . .
C7 C12 C13 C16 -120.3(2) . . . .
C11 C12 C13 C16 60.7(2) . . . .
C16 C13 C14 C15 -179.40(17) . . . .
C12 C13 C14 C15 0.6(3) . . . .
C16 C13 C14 S2 0.27(19) . . . .
C12 C13 C14 S2 -179.77(13) . . . .
C18 S2 C14 C13 0.23(14) . . . .
C18 S2 C14 C15 179.94(15) . . . .
C14 C13 C16 C18 -0.8(2) . . . .
C12 C13 C16 C18 179.23(16) . . . .
C14 C13 C16 C17 -175.35(17) . . . .
C12 C13 C16 C17 4.7(3) . . . .
C13 C16 C18 C19 -178.74(17) . . . .
C17 C16 C18 C19 -4.3(3) . . . .
C13 C16 C18 S2 0.96(19) . . . .
C17 C16 C18 S2 175.41(15) . . . .
C14 S2 C18 C16 -0.70(14) . . . .
C14 S2 C18 C19 179.04(14) . . . .
C16 C18 C19 C20 -36.4(3) . . . .
S2 C18 C19 C20 143.93(15) . . . .
C16 C18 C19 C24 145.9(2) . . . .
S2 C18 C19 C24 -33.8(2) . . . .
C24 C19 C20 C21 0.1(3) . . . .
C18 C19 C20 C21 -177.73(17) . . . .
C19 C20 C21 C22 0.8(3) . . . .
C25 O2 C22 C21 -13.5(3) . . . .
C25 O2 C22 C23 165.6(2) . . . .
C20 C21 C22 O2 177.6(2) . . . .
C20 C21 C22 C23 -1.5(3) . . . .
O2 C22 C23 C24 -177.9(2) . . . .
C21 C22 C23 C24 1.2(3) . . . .
C22 C23 C24 C19 -0.4(3) . . . .
C20 C19 C24 C23 -0.3(3) . . . .
C18 C19 C24 C23 177.48(18) . . . .
C2 C1 C26 C27 134.6(2) . . . .
S1 C1 C26 C27 -44.0(2) . . . .
C2 C1 C26 C31 -44.6(3) . . . .
S1 C1 C26 C31 136.87(16) . . . .
C31 C26 C27 C28 1.1(3) . . . .
C1 C26 C27 C28 -178.06(17) . . . .
C26 C27 C28 C29 -0.2(3) . . . .
C32 O1 C29 C28 6.8(3) . . . .
C32 O1 C29 C30 -172.41(17) . . . .
C27 C28 C29 O1 -179.76(17) . . . .
C27 C28 C29 C30 -0.5(3) . . . .
O1 C29 C30 C31 179.64(17) . . . .
C28 C29 C30 C31 0.4(3) . . . .
C29 C30 C31 C26 0.6(3) . . . .
C27 C26 C31 C30 -1.3(3) . . . .
C1 C26 C31 C30 177.88(18) . . . .
