#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:49:40 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570932.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_1570932
loop_
_publ_author_name
'Wang, Lei'
'Qiao, Si-Bo'
'Chen, Yan-Ting'
'Ma, Xun'
'Wei, Wei-Ming'
'Zhang, Jun'
'Du, Lin'
'Zhao, Qi-Hua'
_publ_section_title
;
 [2 + 2] cycloaddition and its photomechanical effects on 1D coordination
 polymers with reversible amide bonds and coordination site regulation.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3971
_journal_page_last               3979
_journal_paper_doi               10.1039/d3sc06098e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C3 H2.857 Cd0.143 N0.286 O1.143 S0.143, 0.143(H2 O)'
_chemical_formula_sum            'C H Cd0.07 I0 N O S'
_chemical_formula_weight         83.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.007(2)
_cell_angle_beta                 101.743(2)
_cell_angle_gamma                118.813(2)
_cell_formula_units_Z            14
_cell_length_a                   10.2530(4)
_cell_length_b                   10.3656(5)
_cell_length_c                   12.3264(6)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.52
_cell_volume                     1106.38(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48654
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         2.278
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.9068.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             580
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0224
_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)+(0.0282P)²+1.0756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5126
_reflns_number_total             5517
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06098e6.cif
_cod_data_source_block           mo_wl230628b_0m
_cod_depositor_comments
'Adding full bibliography for 1570931--1570933.cif.'
_cod_database_code               1570932
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Rotating group:
 O3(H3A,H3B), O2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C3(H3), C15(H15), C19(H19), C10(H10), C12(H12), C5(H5),
 C11(H11), C9(H9), C1(H1), C2(H2C), C6(H6)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.90291(2) 0.72696(2) 0.51589(2) 0.01204(5) Uani 1 1 d . . . . .
S1 S 0.02104(6) 0.22358(6) 0.90111(4) 0.02425(11) Uani 1 1 d . . . . .
O6 O 0.09033(15) 0.85737(15) 0.42254(12) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.75286(14) 0.79813(15) 0.39895(11) 0.0153(3) Uani 1 1 d . . . . .
O3 O 0.79398(15) 0.50273(15) 0.39674(11) 0.0175(3) Uani 1 1 d . . . . .
H3A H 0.694352 0.464536 0.375098 0.026 Uiso 1 1 d R U . . .
H3B H 0.806321 0.438426 0.433839 0.026 Uiso 1 1 d R U . . .
O8 O 0.47664(15) 1.05251(15) 0.19863(11) 0.0170(3) Uani 1 1 d . . . . .
O5 O 0.64996(16) 0.72794(16) 0.54115(12) 0.0201(3) Uani 1 1 d . . . . .
O9 O 0.51155(16) 0.67565(16) 0.71313(12) 0.0195(3) Uani 1 1 d G . . . .
H9A H 0.555341 0.703132 0.658447 0.029 Uiso 1 1 d G U . . .
H9B H 0.527358 0.758188 0.749608 0.029 Uiso 1 1 d G U . . .
O2 O 1.01436(15) 0.94893(15) 0.64634(11) 0.0170(3) Uani 1 1 d . . . . .
H2A H 1.099351 1.015974 0.632528 0.026 Uiso 1 1 d R U . . .
H2B H 0.954491 0.987356 0.636116 0.026 Uiso 1 1 d R U . . .
O7 O 0.14450(15) 0.71329(15) 0.52593(11) 0.0160(3) Uani 1 1 d . . . . .
O1 O 0.59792(18) 0.30390(18) 0.95875(13) 0.0273(3) Uani 1 1 d . . . . .
N1 N 0.87031(18) 0.59609(17) 0.66212(13) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.58241(18) 0.43623(18) 0.81963(13) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.524028 0.467898 0.781909 0.018 Uiso 1 1 calc R U . . .
C16 C 0.41450(19) 0.79402(19) 0.45114(15) 0.0122(3) Uani 1 1 d . . . . .
H16 H 0.399426 0.736733 0.509860 0.015 Uiso 1 1 calc R U . . .
C14 C 0.54067(19) 0.83143(19) 0.40728(15) 0.0121(3) Uani 1 1 d . . . . .
C3 C 0.10848(19) 0.16519(18) 1.09684(15) 0.0118(3) Uani 1 1 d . . . . .
H3 H 0.167107 0.152118 1.161065 0.014 Uiso 1 1 calc R U . . .
C15 C 0.5635(2) 0.9157(2) 0.32089(15) 0.0129(3) Uani 1 1 d . . . . .
H15 H 0.648418 0.939557 0.289934 0.015 Uiso 1 1 calc R U . . .
C18 C 0.1737(2) 0.80107(19) 0.45554(15) 0.0127(3) Uani 1 1 d . . . . .
C8 C 0.7221(2) 0.4785(2) 0.79230(15) 0.0140(3) Uani 1 1 d . . . . .
C19 C 0.3343(2) 0.9270(2) 0.32419(15) 0.0132(3) Uani 1 1 d . . . . .
H19 H 0.264521 0.960446 0.296154 0.016 Uiso 1 1 calc R U . . .
C17 C 0.31028(19) 0.84067(19) 0.40885(15) 0.0118(3) Uani 1 1 d . . . . .
C13 C 0.6542(2) 0.7823(2) 0.45262(15) 0.0134(3) Uani 1 1 d . . . . .
C20 C 0.4608(2) 0.9642(2) 0.28070(15) 0.0129(3) Uani 1 1 d . . . . .
C10 C 0.7410(2) 0.5433(2) 0.69589(15) 0.0139(3) Uani 1 1 d . . . . .
H10 H 0.657475 0.550122 0.652184 0.017 Uiso 1 1 calc R U . . .
C12 C 0.9862(2) 0.5819(2) 0.72233(16) 0.0166(4) Uani 1 1 d . . . . .
H12 H 1.078691 0.618243 0.698952 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3109(2) 0.2561(2) 0.98501(16) 0.0173(4) Uani 1 1 d . . . . .
H5 H 0.373892 0.234065 1.039531 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9750(2) 0.5161(2) 0.81707(16) 0.0192(4) Uani 1 1 d . . . . .
H11 H 1.058772 0.506793 0.857116 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8421(2) 0.4635(2) 0.85419(16) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.833440 0.418720 0.919622 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1610(2) 0.2169(2) 1.00065(16) 0.0161(3) Uani 1 1 d . . . . .
C21 C 0.6045(2) 1.0888(2) 0.15031(18) 0.0218(4) Uani 1 1 d . . . . .
H21A H 0.604484 1.151614 0.093594 0.033 Uiso 1 1 calc R U . . .
H21B H 0.594391 0.996451 0.114861 0.033 Uiso 1 1 calc R U . . .
H21C H 0.701332 1.142976 0.209638 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5263(2) 0.3512(2) 0.89838(16) 0.0173(4) Uani 1 1 d . . . . .
C1 C -0.1058(2) 0.1621(2) 0.98234(19) 0.0243(4) Uani 1 1 d . . . . .
H1 H -0.206879 0.147809 0.960478 0.029 Uiso 1 1 calc R U . . .
C2 C -0.0462(2) 0.1359(2) 1.08189(17) 0.0205(4) Uani 1 1 d . . . . .
H2C H -0.102189 0.101185 1.136840 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3709(2) 0.3202(2) 0.90202(16) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.313428 0.345652 0.845606 0.022 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O6 Cd1 O2 87.44(5) 1_655 . ?
O6 Cd1 O7 53.94(4) 1_655 1_655 ?
O4 Cd1 O6 86.05(5) . 1_655 ?
O4 Cd1 O2 91.36(5) . . ?
O4 Cd1 O7 138.14(4) . 1_655 ?
O3 Cd1 O6 94.74(5) . 1_655 ?
O3 Cd1 O4 91.22(5) . . ?
O3 Cd1 O2 176.74(5) . . ?
O3 Cd1 O7 81.56(5) . 1_655 ?
O2 Cd1 O7 97.82(5) . 1_655 ?
N1 Cd1 O6 139.71(5) . 1_655 ?
N1 Cd1 O4 134.16(5) . . ?
N1 Cd1 O3 87.83(5) . . ?
N1 Cd1 O2 88.94(5) . . ?
N1 Cd1 O7 86.97(5) . 1_655 ?
C1 S1 C4 92.33(10) . . ?
C18 O6 Cd1 96.76(11) . 1_455 ?
C13 O4 Cd1 101.69(11) . . ?
Cd1 O3 H3A 109.4 . . ?
Cd1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.4 . . ?
C20 O8 C21 116.55(14) . . ?
H9A O9 H9B 104.5 . . ?
Cd1 O2 H2A 109.6 . . ?
Cd1 O2 H2B 109.6 . . ?
H2A O2 H2B 104.4 . . ?
C18 O7 Cd1 87.43(10) . 1_455 ?
C10 N1 Cd1 120.99(12) . . ?
C10 N1 C12 118.04(16) . . ?
C12 N1 Cd1 120.71(12) . . ?
C8 N2 H2 116.3 . . ?
C7 N2 H2 116.3 . . ?
C7 N2 C8 127.46(16) . . ?
C14 C16 H16 120.0 . . ?
C14 C16 C17 119.99(16) . . ?
C17 C16 H16 120.0 . . ?
C16 C14 C15 120.28(16) . . ?
C16 C14 C13 120.42(15) . . ?
C15 C14 C13 119.30(15) . . ?
C4 C3 H3 125.2 . . ?
C4 C3 C2 109.61(16) . . ?
C2 C3 H3 125.2 . . ?
C14 C15 H15 120.3 . . ?
C20 C15 C14 119.38(16) . . ?
C20 C15 H15 120.3 . . ?
O6 C18 C17 118.45(16) . . ?
O7 C18 O6 121.64(16) . . ?
O7 C18 C17 119.91(15) . . ?
C10 C8 N2 116.25(16) . . ?
C9 C8 N2 125.29(16) . . ?
C9 C8 C10 118.45(17) . . ?
C17 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C17 119.90(16) . . ?
C16 C17 C18 120.49(15) . . ?
C19 C17 C16 119.85(16) . . ?
C19 C17 C18 119.64(15) . . ?
O4 C13 C14 118.09(16) . . ?
O5 C13 O4 121.85(16) . . ?
O5 C13 C14 120.06(16) . . ?
O8 C20 C15 123.70(15) . . ?
O8 C20 C19 115.71(15) . . ?
C15 C20 C19 120.58(16) . . ?
N1 C10 C8 123.31(17) . . ?
N1 C10 H10 118.3 . . ?
C8 C10 H10 118.3 . . ?
N1 C12 H12 119.0 . . ?
N1 C12 C11 122.04(17) . . ?
C11 C12 H12 119.0 . . ?
C4 C5 H5 116.4 . . ?
C4 C5 C6 114.27(12) . 2_667 ?
C6 C5 H5 116.4 . . ?
C6 C5 H5 86.0 2_667 . ?
C6 C5 C4 127.17(18) . . ?
C6 C5 C6 69.60(12) . 2_667 ?
C12 C11 H11 119.8 . . ?
C12 C11 C9 120.37(18) . . ?
C9 C11 H11 119.8 . . ?
C8 C9 H9 121.1 . . ?
C11 C9 C8 117.74(17) . . ?
C11 C9 H9 121.1 . . ?
C3 C4 S1 111.54(13) . . ?
C3 C4 C5 125.39(17) . . ?
C5 C4 S1 123.06(14) . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C7 N2 122.83(18) . . ?
O1 C7 C6 123.37(17) . . ?
N2 C7 C6 113.79(16) . . ?
S1 C1 H1 123.8 . . ?
C2 C1 S1 112.38(16) . . ?
C2 C1 H1 123.8 . . ?
C3 C2 H2C 122.9 . . ?
C1 C2 C3 114.13(18) . . ?
C1 C2 H2C 122.9 . . ?
C5 C6 C7 119.98(18) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
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
Cd1 O6 2.3245(13) 1_655 ?
Cd1 O4 2.3003(13) . ?
Cd1 O3 2.2976(13) . ?
Cd1 O2 2.3484(14) . ?
Cd1 O7 2.5272(13) 1_655 ?
Cd1 N1 2.2948(15) . ?
S1 C4 1.7194(19) . ?
S1 C1 1.702(2) . ?
O6 C18 1.265(2) . ?
O4 C13 1.270(2) . ?
O3 H3A 0.8715 . ?
O3 H3B 0.8713 . ?
O8 C20 1.382(2) . ?
O8 C21 1.442(2) . ?
O5 C13 1.253(2) . ?
O9 H9A 0.8701 . ?
O9 H9B 0.8699 . ?
O2 H2A 0.8720 . ?
O2 H2B 0.8722 . ?
O7 C18 1.264(2) . ?
O1 C7 1.223(2) . ?
N1 C10 1.334(2) . ?
N1 C12 1.344(2) . ?
N2 H2 0.8800 . ?
N2 C8 1.401(2) . ?
N2 C7 1.370(2) . ?
C16 H16 0.9500 . ?
C16 C14 1.393(2) . ?
C16 C17 1.395(2) . ?
C14 C15 1.398(2) . ?
C14 C13 1.504(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(2) . ?
C3 C2 1.433(3) . ?
C15 H15 0.9500 . ?
C15 C20 1.390(2) . ?
C18 C17 1.503(2) . ?
C8 C10 1.397(2) . ?
C8 C9 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C17 1.393(2) . ?
C19 C20 1.393(2) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.447(3) . ?
C5 C6 3.945(3) 2_667 ?
C5 C6 1.341(3) . ?
C11 H11 0.9500 . ?
C11 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C6 1.477(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.357(3) . ?
C2 H2C 0.9500 . ?
C6 H6 0.9500 . ?
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
Cd1 O6 C18 O7 -5.13(19) 1_455 . . . ?
Cd1 O6 C18 C17 174.79(13) 1_455 . . . ?
Cd1 O4 C13 O5 -5.0(2) . . . . ?
Cd1 O4 C13 C14 174.75(13) . . . . ?
Cd1 O7 C18 O6 4.69(17) 1_455 . . . ?
Cd1 O7 C18 C17 -175.23(15) 1_455 . . . ?
Cd1 N1 C10 C8 -172.24(13) . . . . ?
Cd1 N1 C12 C11 173.82(14) . . . . ?
S1 C1 C2 C3 0.0(2) . . . . ?
O6 C18 C17 C16 173.34(16) . . . . ?
O6 C18 C17 C19 -5.4(3) . . . . ?
O7 C18 C17 C16 -6.7(3) . . . . ?
O7 C18 C17 C19 174.47(17) . . . . ?
O1 C7 C6 C5 10.1(3) . . . . ?
N1 C12 C11 C9 -0.8(3) . . . . ?
N2 C8 C10 N1 176.55(16) . . . . ?
N2 C8 C9 C11 -177.79(18) . . . . ?
N2 C7 C6 C5 -170.86(18) . . . . ?
C16 C14 C15 C20 1.2(3) . . . . ?
C16 C14 C13 O4 169.11(16) . . . . ?
C16 C14 C13 O5 -11.1(3) . . . . ?
C14 C16 C17 C18 -179.97(16) . . . . ?
C14 C16 C17 C19 -1.2(3) . . . . ?
C14 C15 C20 O8 177.51(16) . . . . ?
C14 C15 C20 C19 -1.3(3) . . . . ?
C15 C14 C13 O4 -11.2(3) . . . . ?
C15 C14 C13 O5 168.61(17) . . . . ?
C8 N2 C7 O1 2.2(3) . . . . ?
C8 N2 C7 C6 -176.85(17) . . . . ?
C17 C16 C14 C15 0.0(3) . . . . ?
C17 C16 C14 C13 179.73(16) . . . . ?
C17 C19 C20 O8 -178.77(16) . . . . ?
C17 C19 C20 C15 0.1(3) . . . . ?
C13 C14 C15 C20 -178.50(16) . . . . ?
C20 C19 C17 C16 1.1(3) . . . . ?
C20 C19 C17 C18 179.92(16) . . . . ?
C10 N1 C12 C11 -0.5(3) . . . . ?
C10 C8 C9 C11 0.9(3) . . . . ?
C12 N1 C10 C8 2.0(3) . . . . ?
C12 C11 C9 C8 0.5(3) . . . . ?
C9 C8 C10 N1 -2.3(3) . . . . ?
C4 S1 C1 C2 -0.37(17) . . . . ?
C4 C3 C2 C1 0.5(2) . . . . ?
C4 C5 C6 C7 -179.37(18) . . . . ?
C21 O8 C20 C15 2.8(3) . . . . ?
C21 O8 C20 C19 -178.33(16) . . . . ?
C7 N2 C8 C10 169.26(18) . . . . ?
C7 N2 C8 C9 -12.0(3) . . . . ?
C1 S1 C4 C3 0.66(15) . . . . ?
C1 S1 C4 C5 179.23(17) . . . . ?
C2 C3 C4 S1 -0.77(19) . . . . ?
C2 C3 C4 C5 -179.29(18) . . . . ?
C6 C5 C4 S1 91.53(15) 2_667 . . . ?
C6 C5 C4 S1 9.5(3) . . . . ?
C6 C5 C4 C3 -90.11(19) 2_667 . . . ?
C6 C5 C4 C3 -172.18(19) . . . . ?
C6 C5 C6 C7 75.07(17) 2_667 . . . ?
