#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:15:11 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575262.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_1575262
loop_
_publ_author_name
'Ikbal, Asik'
'Das, Gouri Sankar'
'Mehta, Sakshi'
'Agrawalla, Suraj Kumar'
'Purohit, Chandra Shekhar'
'Diyali, Nilankar'
'Mondal, Abhishake'
'Biswas, Bhaskar'
'Das, Hari Sankar'
_publ_section_title
;
 N₂O₂S-donor redox-active ligand coordinated
 dinuclear manganese(II) and cobalt(II) complexes: crystal structures,
 magnetic properties and electrochemical hydrogen evolution.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12447
_journal_page_last               12453
_journal_paper_doi               10.1039/d5dt00744e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C52 H36 Co2 N4 O4 S2, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C58 H52 Co2 N6 O7 S2'
_chemical_formula_weight         1127.03
_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             2024-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-27 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                101.0530(10)
_cell_angle_beta                 108.1640(10)
_cell_angle_gamma                108.1900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7250(2)
_cell_length_b                   13.2973(2)
_cell_length_c                   17.8496(2)
_cell_measurement_reflns_used    21952
_cell_measurement_temperature    99.95
_cell_measurement_theta_max      75.0280
_cell_measurement_theta_min      3.8010
_cell_volume                     2582.84(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  24.00   0.50    1.50    --  -38.50  59.00  10.00  148
  2  ω   -101.00 -26.00   0.50    1.50    --  -38.50 -59.00-129.00  150
  3  ω    -14.00  61.00   0.50    1.50    --   48.81 -59.00-129.00  150
  4  ω     37.00 112.00   0.50    1.50    --   48.81  59.00  10.00  150
  5  ω     39.00 114.00   0.50    4.50    --  102.00 -59.00-129.00  150
  6  ω     90.00 165.00   0.50    4.50    --  102.00  59.00  10.00  150
  7  ω    -44.00  31.00   0.50    1.50    --  -38.50  19.00 -90.00  150
  8  ω   -105.00 -35.00   0.50    1.50    --  -38.50 -38.00 -90.00  140
  9  ω    -86.00  -6.00   0.50    1.50    --  -38.50 125.00  60.00  160
 10  ω      7.00  84.00   0.50    1.50    --   48.81 -99.00  90.00  154
 11  ω     46.00 115.00   0.50    1.50    --   48.81  38.00-120.00  138
 12  ω     98.00 167.00   0.50    4.50    --  102.00  45.00 -60.00  138
 13  ω     34.00 106.00   0.50    4.50    --  102.00 -94.00  30.00  144
 14  ω     97.00 165.00   0.50    4.50    --  102.00 125.00 -60.00  136
 15  ω     39.00 112.00   0.50    4.50    --  102.00-125.00-150.00  146
 16  ω     99.00 170.00   0.50    4.50    --  102.00  30.00-120.00  142
 17  ω     38.00 107.00   0.50    4.50    --  102.00 -45.00-180.00  138
 18  ω     94.00 171.00   0.50    4.50    --  102.00  15.00   0.00  154
 19  ω     38.00 125.00   0.50    4.50    --  102.00 -77.00-120.00  174
 20  ω     39.00 112.00   0.50    4.50    --  102.00-125.00 150.00  146
 21  ω     98.00 167.00   0.50    4.50    --  102.00  45.00-150.00  138
 22  ω     38.00 107.00   0.50    4.50    --  102.00 -45.00 -60.00  138
 23  ω    103.00 167.00   0.50    4.50    --  102.00  77.00  90.00  128
 24  ω     38.00 125.00   0.50    4.50    --  102.00 -77.00   0.00  174
 25  ω     39.00 115.00   0.50    4.50    --  102.00 -61.00 120.00  152
 26  ω     34.00 106.00   0.50    4.50    --  102.00 -94.00-120.00  144
 27  ω     34.00 105.00   0.50    4.50    --  102.00 -30.00   0.00  142
 28  ω     34.00 106.00   0.50    4.50    --  102.00 -94.00 150.00  144
 29  ω     34.00 106.00   0.50    4.50    --  102.00 -94.00 -30.00  144
 30  ω    123.00 152.00   0.50    4.50    --  102.00 125.00 120.00   58
 31  ω     52.00  97.00   0.50    4.50    --  102.00 -94.00-150.00   90
 32  ω    104.00 168.00   0.50    4.50    --  102.00  30.00 -90.00  128
 33  ω     39.00 115.00   0.50    4.50    --  102.00 -61.00  30.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0534137000
_diffrn_orient_matrix_UB_12      -0.1285610000
_diffrn_orient_matrix_UB_13      -0.0344037000
_diffrn_orient_matrix_UB_21      0.1185045000
_diffrn_orient_matrix_UB_22      -0.0004443000
_diffrn_orient_matrix_UB_23      0.0576509000
_diffrn_orient_matrix_UB_31      -0.0490846000
_diffrn_orient_matrix_UB_32      -0.0065054000
_diffrn_orient_matrix_UB_33      0.0684559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.690
_diffrn_reflns_theta_min         3.693
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       'As per reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0789P)²+1.9436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9288
_reflns_number_total             10455
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00744e2.cif
_cod_data_source_block           ska-as-031
_cod_depositor_comments
'Adding full bibliography for 1575261--1575262.cif.'
_cod_database_code               1575262
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C H N O S Co'
_chemical_oxdiff_usercomment     'red needle'
_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_max   0.519
_shelx_estimated_absorpt_t_min   0.339
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C55(H55), C58(H58)
2.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C)
;
_olex2_exptl_crystal_mounting_method 'Mounted on a loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.596
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
Co1 Co 0.17913(4) 0.14257(3) 0.27446(2) 0.01766(11) Uani 1 1 d . . . . .
Co2 Co 0.35859(4) 0.32550(3) 0.23386(2) 0.01900(11) Uani 1 1 d . . . . .
S1 S 0.02944(6) 0.25504(5) 0.26777(4) 0.01975(13) Uani 1 1 d . . . . .
S2 S 0.21515(6) 0.45387(5) 0.21025(4) 0.02108(14) Uani 1 1 d . . . . .
O1 O 0.24011(17) 0.02344(15) 0.28625(11) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.33860(16) 0.28222(15) 0.33416(11) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.22383(16) 0.16834(14) 0.17679(11) 0.0208(4) Uani 1 1 d . . . . .
O4 O 0.50404(16) 0.29389(15) 0.24266(11) 0.0224(4) Uani 1 1 d . . . . .
O5 O 0.1725(2) 0.03984(18) 0.57468(13) 0.0332(5) Uani 1 1 d . . . . .
O6 O 0.45902(18) 0.34203(17) -0.05838(13) 0.0301(4) Uani 1 1 d . . . . .
O7 O 0.4684(2) 0.0776(2) 0.27042(16) 0.0399(5) Uani 1 1 d G . . . .
H7A H 0.397756 0.050948 0.269360 0.060 Uiso 1 1 d G U . . .
H7B H 0.475373 0.139249 0.261199 0.060 Uiso 1 1 d G U . . .
N1 N 0.12378(19) 0.12729(17) 0.37034(13) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.01043(19) 0.03317(17) 0.18064(13) 0.0192(4) Uani 1 1 d . . . . .
N3 N 0.4605(2) 0.48669(18) 0.31969(13) 0.0211(4) Uani 1 1 d . . . . .
N4 N 0.36126(19) 0.37600(17) 0.13126(13) 0.0179(4) Uani 1 1 d . . . . .
N5 N 0.2590(2) -0.0859(2) 0.56067(15) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.6203(2) 0.29505(19) -0.01289(15) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.1829(2) -0.0641(2) 0.30272(16) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.1987(3) -0.1641(2) 0.27760(17) 0.0253(6) Uani 1 1 d . . . . .
H2 H 0.249629 -0.165985 0.248654 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1419(3) -0.2588(2) 0.29406(18) 0.0291(6) Uani 1 1 d . . . . .
H3 H 0.154412 -0.324535 0.276312 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0660(3) -0.2596(2) 0.33652(18) 0.0282(6) Uani 1 1 d . . . . .
H4 H 0.026449 -0.325368 0.347113 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0498(3) -0.1636(2) 0.36259(17) 0.0240(5) Uani 1 1 d . . . . .
H5 H -0.000887 -0.163677 0.391981 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1063(2) -0.0647(2) 0.34701(16) 0.0206(5) Uani 1 1 d . . . . .
C7 C 0.0889(2) 0.0316(2) 0.38351(16) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.048683 0.025019 0.420251 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1111(2) 0.2182(2) 0.41759(16) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.1426(2) 0.2428(2) 0.50333(16) 0.0213(5) Uani 1 1 d . . . . .
H9 H 0.169600 0.195759 0.531160 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1346(2) 0.3362(2) 0.54799(17) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.155837 0.352432 0.606231 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0957(2) 0.4059(2) 0.50807(17) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.091442 0.470024 0.539049 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0628(2) 0.3813(2) 0.42228(17) 0.0226(5) Uani 1 1 d . . . . .
H12 H 0.035143 0.428177 0.394609 0.027 Uiso 1 1 calc R U . . .
C13 C 0.0706(2) 0.2878(2) 0.37735(16) 0.0195(5) Uani 1 1 d . . . . .
C14 C -0.0986(2) 0.1262(2) 0.23384(15) 0.0198(5) Uani 1 1 d . . . . .
C15 C -0.2032(2) 0.1260(2) 0.24377(17) 0.0243(5) Uani 1 1 d . . . . .
H15 H -0.206824 0.194434 0.267665 0.029 Uiso 1 1 calc R U . . .
C16 C -0.3017(2) 0.0260(2) 0.21878(17) 0.0266(6) Uani 1 1 d . . . . .
H16 H -0.372967 0.025900 0.225460 0.032 Uiso 1 1 calc R U . . .
C17 C -0.2963(3) -0.0742(2) 0.18393(17) 0.0267(6) Uani 1 1 d . . . . .
H17 H -0.362798 -0.142960 0.168478 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1934(2) -0.0739(2) 0.17170(16) 0.0237(5) Uani 1 1 d . . . . .
H18 H -0.190521 -0.142524 0.147277 0.028 Uiso 1 1 calc R U . . .
C19 C -0.0946(2) 0.0261(2) 0.19490(15) 0.0198(5) Uani 1 1 d . . . . .
C20 C -0.0011(2) -0.0278(2) 0.11064(16) 0.0202(5) Uani 1 1 d . . . . .
H20 H -0.078656 -0.083698 0.074735 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0967(2) -0.0168(2) 0.08315(16) 0.0195(5) Uani 1 1 d . . . . .
C22 C 0.0751(2) -0.1043(2) 0.01391(16) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.001754 -0.168800 -0.008704 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1575(3) -0.0985(2) -0.02164(16) 0.0240(5) Uani 1 1 d . . . . .
H23 H 0.143312 -0.159509 -0.066518 0.029 Uiso 1 1 calc R U . . .
C24 C 0.2623(3) -0.0011(2) 0.00949(17) 0.0257(6) Uani 1 1 d . . . . .
H24 H 0.319336 0.003972 -0.015059 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2847(2) 0.0876(2) 0.07499(17) 0.0247(5) Uani 1 1 d . . . . .
H25 H 0.356182 0.153268 0.094195 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2031(2) 0.0824(2) 0.11421(15) 0.0192(5) Uani 1 1 d . . . . .
C27 C 0.5928(2) 0.3600(2) 0.23049(16) 0.0197(5) Uani 1 1 d . . . . .
C28 C 0.7113(3) 0.3695(2) 0.27245(17) 0.0240(5) Uani 1 1 d . . . . .
H28 H 0.725362 0.329685 0.310798 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8068(3) 0.4348(3) 0.25923(18) 0.0284(6) Uani 1 1 d . . . . .
H29 H 0.885140 0.438338 0.288138 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7916(2) 0.4964(2) 0.20414(18) 0.0284(6) Uani 1 1 d . . . . .
H30 H 0.858328 0.541495 0.195612 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6776(2) 0.4897(2) 0.16285(17) 0.0236(5) Uani 1 1 d . . . . .
H31 H 0.666088 0.531285 0.125512 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5769(2) 0.4228(2) 0.17424(16) 0.0195(5) Uani 1 1 d . . . . .
C33 C 0.4619(2) 0.4188(2) 0.12295(16) 0.0191(5) Uani 1 1 d . . . . .
H33 H 0.459635 0.450349 0.079295 0.023 Uiso 1 1 calc R U . . .
C34 C 0.2550(2) 0.3738(2) 0.07215(16) 0.0187(5) Uani 1 1 d . . . . .
C35 C 0.2255(2) 0.3380(2) -0.01332(16) 0.0219(5) Uani 1 1 d . . . . .
H35 H 0.278923 0.316929 -0.033518 0.026 Uiso 1 1 calc R U . . .
C36 C 0.1176(2) 0.3331(2) -0.06914(17) 0.0237(5) Uani 1 1 d . . . . .
H36 H 0.097200 0.307795 -0.127315 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0398(2) 0.3651(2) -0.04000(18) 0.0256(5) Uani 1 1 d . . . . .
H37 H -0.033824 0.361078 -0.078265 0.031 Uiso 1 1 calc R U . . .
C38 C 0.0694(2) 0.4029(2) 0.04492(17) 0.0229(5) Uani 1 1 d . . . . .
H38 H 0.016786 0.425930 0.064764 0.028 Uiso 1 1 calc R U . . .
C39 C 0.1762(2) 0.4070(2) 0.10106(16) 0.0203(5) Uani 1 1 d . . . . .
C40 C 0.3500(2) 0.5749(2) 0.24005(16) 0.0221(5) Uani 1 1 d . . . . .
C41 C 0.3440(3) 0.6659(2) 0.21304(17) 0.0249(5) Uani 1 1 d . . . . .
H41 H 0.268551 0.662803 0.178278 0.030 Uiso 1 1 calc R U . . .
C42 C 0.4481(3) 0.7606(2) 0.23701(18) 0.0307(6) Uani 1 1 d . . . . .
H42 H 0.443981 0.822605 0.219125 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5585(3) 0.7646(2) 0.28721(18) 0.0311(6) Uani 1 1 d . . . . .
H43 H 0.629984 0.828983 0.302892 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5646(3) 0.6748(2) 0.31457(17) 0.0269(6) Uani 1 1 d . . . . .
H44 H 0.640597 0.677888 0.348417 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4604(2) 0.5800(2) 0.29287(15) 0.0208(5) Uani 1 1 d . . . . .
C46 C 0.5305(2) 0.5036(2) 0.39538(16) 0.0222(5) Uani 1 1 d . . . . .
H46 H 0.584904 0.578246 0.428250 0.027 Uiso 1 1 calc R U . . .
C47 C 0.5317(2) 0.4172(2) 0.43332(16) 0.0217(5) Uani 1 1 d . . . . .
C48 C 0.6305(2) 0.4465(2) 0.50899(16) 0.0243(5) Uani 1 1 d . . . . .
H48 H 0.693561 0.518903 0.529999 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6378(3) 0.3729(2) 0.55322(17) 0.0261(6) Uani 1 1 d . . . . .
H49 H 0.706777 0.392415 0.602604 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5416(3) 0.2689(2) 0.52389(17) 0.0259(6) Uani 1 1 d . . . . .
H50 H 0.545045 0.218092 0.554487 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4418(3) 0.2384(2) 0.45148(17) 0.0250(5) Uani 1 1 d . . . . .
H51 H 0.377187 0.167580 0.433503 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4345(2) 0.3113(2) 0.40366(15) 0.0203(5) Uani 1 1 d . . . . .
C53 C 0.3543(3) -0.0169(3) 0.5413(2) 0.0354(7) Uani 1 1 d . . . . .
H53A H 0.343264 -0.053092 0.484483 0.053 Uiso 1 1 calc R U . . .
H53B H 0.432874 -0.007678 0.580591 0.053 Uiso 1 1 calc R U . . .
H53C H 0.350902 0.056535 0.545631 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2530(3) -0.1974(3) 0.5592(2) 0.0347(7) Uani 1 1 d . . . . .
H54A H 0.328352 -0.191739 0.600452 0.052 Uiso 1 1 calc R U . . .
H54B H 0.241255 -0.239536 0.503693 0.052 Uiso 1 1 calc R U . . .
H54C H 0.185294 -0.236134 0.572489 0.052 Uiso 1 1 calc R U . . .
C55 C 0.1777(3) -0.0511(2) 0.57504(17) 0.0265(6) Uani 1 1 d . . . . .
H55 H 0.117863 -0.101169 0.586705 0.032 Uiso 1 1 calc R U . . .
C56 C 0.7462(3) 0.3228(3) 0.0026(2) 0.0374(7) Uani 1 1 d . . . . .
H56A H 0.754588 0.259242 -0.029362 0.056 Uiso 1 1 calc R U . . .
H56B H 0.792600 0.339963 0.062059 0.056 Uiso 1 1 calc R U . . .
H56C H 0.776623 0.388020 -0.014524 0.056 Uiso 1 1 calc R U . . .
C57 C 0.5608(3) 0.2032(3) 0.0123(2) 0.0346(7) Uani 1 1 d . . . . .
H57A H 0.604394 0.218601 0.071953 0.052 Uiso 1 1 calc R U . . .
H57B H 0.560332 0.133911 -0.019127 0.052 Uiso 1 1 calc R U . . .
H57C H 0.477709 0.195287 0.001090 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5634(3) 0.3556(2) -0.04508(17) 0.0256(6) Uani 1 1 d . . . . .
H58 H 0.608681 0.415238 -0.059017 0.031 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'
Co Co -2.3653 3.6143 '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
O1 Co1 S1 159.29(6) . . ?
O1 Co1 O2 100.29(8) . . ?
O1 Co1 O3 96.04(7) . . ?
O1 Co1 N1 90.05(8) . . ?
O1 Co1 N2 94.49(8) . . ?
O2 Co1 S1 96.21(5) . . ?
O2 Co1 N1 101.70(8) . . ?
O2 Co1 N2 158.10(8) . . ?
O3 Co1 S1 99.49(5) . . ?
O3 Co1 O2 78.38(7) . . ?
O3 Co1 N1 173.81(8) . . ?
O3 Co1 N2 84.10(8) . . ?
N1 Co1 S1 74.33(6) . . ?
N1 Co1 N2 94.30(8) . . ?
N2 Co1 S1 73.69(6) . . ?
O2 Co2 O3 78.70(7) . . ?
O2 Co2 N3 84.47(8) . . ?
O2 Co2 N4 172.75(8) . . ?
O3 Co2 N3 158.90(8) . . ?
O3 Co2 N4 100.64(8) . . ?
O4 Co2 O2 97.16(7) . . ?
O4 Co2 O3 101.61(8) . . ?
O4 Co2 N3 92.98(8) . . ?
O4 Co2 N4 90.05(8) . . ?
N4 Co2 N3 94.45(8) . . ?
C13 S1 Co1 90.74(8) . . ?
C13 S1 C14 98.96(11) . . ?
C14 S1 Co1 90.81(9) . . ?
C39 S2 C40 99.36(12) . . ?
C1 O1 Co1 122.02(16) . . ?
Co2 O2 Co1 100.01(8) . . ?
C52 O2 Co1 132.77(16) . . ?
C52 O2 Co2 120.11(15) . . ?
Co2 O3 Co1 100.19(7) . . ?
C26 O3 Co1 120.55(15) . . ?
C26 O3 Co2 132.63(16) . . ?
C27 O4 Co2 121.41(16) . . ?
H7A O7 H7B 104.6 . . ?
C7 N1 Co1 120.88(17) . . ?
C7 N1 C8 118.6(2) . . ?
C8 N1 Co1 120.21(16) . . ?
C19 N2 Co1 118.63(16) . . ?
C20 N2 Co1 122.51(18) . . ?
C20 N2 C19 118.9(2) . . ?
C45 N3 Co2 119.31(17) . . ?
C46 N3 Co2 121.75(18) . . ?
C46 N3 C45 118.8(2) . . ?
C33 N4 Co2 120.74(17) . . ?
C33 N4 C34 118.1(2) . . ?
C34 N4 Co2 120.96(16) . . ?
C54 N5 C53 116.7(2) . . ?
C55 N5 C53 121.8(3) . . ?
C55 N5 C54 121.4(2) . . ?
C56 N6 C57 117.4(2) . . ?
C58 N6 C56 120.9(2) . . ?
C58 N6 C57 121.6(2) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 123.8(2) . . ?
C2 C1 C6 117.2(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 124.6(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 115.9(2) . . ?
N1 C7 C6 125.3(2) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 N1 122.0(2) . . ?
C9 C8 C13 119.3(2) . . ?
C13 C8 N1 118.7(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 S1 118.97(19) . . ?
C12 C13 S1 120.6(2) . . ?
C12 C13 C8 120.5(2) . . ?
C15 C14 S1 120.0(2) . . ?
C15 C14 C19 120.3(2) . . ?
C19 C14 S1 119.65(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 N2 117.5(2) . . ?
C18 C19 N2 123.7(2) . . ?
C18 C19 C14 118.8(2) . . ?
N2 C20 H20 117.8 . . ?
N2 C20 C21 124.3(2) . . ?
C21 C20 H20 117.8 . . ?
C22 C21 C20 116.7(2) . . ?
C22 C21 C26 119.3(2) . . ?
C26 C21 C20 123.3(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
O3 C26 C21 121.0(2) . . ?
O3 C26 C25 121.2(2) . . ?
C25 C26 C21 117.8(2) . . ?
O4 C27 C28 119.6(2) . . ?
O4 C27 C32 123.5(2) . . ?
C28 C27 C32 116.9(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 121.9(2) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C33 124.5(2) . . ?
C31 C32 C27 119.8(2) . . ?
C31 C32 C33 115.6(2) . . ?
N4 C33 C32 125.7(2) . . ?
N4 C33 H33 117.2 . . ?
C32 C33 H33 117.2 . . ?
C35 C34 N4 122.1(2) . . ?
C35 C34 C39 119.3(2) . . ?
C39 C34 N4 118.6(2) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 S2 119.0(2) . . ?
C38 C39 S2 120.7(2) . . ?
C38 C39 C34 120.3(2) . . ?
C41 C40 S2 119.8(2) . . ?
C45 C40 S2 119.9(2) . . ?
C45 C40 C41 120.2(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 N3 117.7(2) . . ?
C44 C45 N3 123.4(3) . . ?
C44 C45 C40 118.9(2) . . ?
N3 C46 H46 117.7 . . ?
N3 C46 C47 124.6(2) . . ?
C47 C46 H46 117.7 . . ?
C48 C47 C46 116.6(2) . . ?
C48 C47 C52 119.4(2) . . ?
C52 C47 C46 123.6(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.6(3) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.5(3) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
O2 C52 C47 121.1(2) . . ?
O2 C52 C51 120.9(2) . . ?
C51 C52 C47 118.0(2) . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 N5 126.3(3) . . ?
O5 C55 H55 116.8 . . ?
N5 C55 H55 116.8 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O6 C58 N6 126.5(3) . . ?
O6 C58 H58 116.7 . . ?
N6 C58 H58 116.7 . . ?
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
Co1 S1 2.7539(7) . ?
Co1 O1 1.9873(18) . ?
Co1 O2 2.0597(18) . ?
Co1 O3 2.0508(17) . ?
Co1 N1 2.064(2) . ?
Co1 N2 2.099(2) . ?
Co2 O2 2.0466(17) . ?
Co2 O3 2.0501(18) . ?
Co2 O4 1.9891(19) . ?
Co2 N3 2.095(2) . ?
Co2 N4 2.074(2) . ?
S1 C13 1.784(3) . ?
S1 C14 1.790(3) . ?
S2 C39 1.781(3) . ?
S2 C40 1.787(3) . ?
O1 C1 1.306(3) . ?
O2 C52 1.325(3) . ?
O3 C26 1.327(3) . ?
O4 C27 1.304(3) . ?
O5 C55 1.232(4) . ?
O6 C58 1.220(3) . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8497 . ?
N1 C7 1.304(3) . ?
N1 C8 1.420(3) . ?
N2 C19 1.415(3) . ?
N2 C20 1.290(3) . ?
N3 C45 1.413(3) . ?
N3 C46 1.295(3) . ?
N4 C33 1.296(3) . ?
N4 C34 1.420(3) . ?
N5 C53 1.456(4) . ?
N5 C54 1.456(4) . ?
N5 C55 1.330(4) . ?
N6 C56 1.447(4) . ?
N6 C57 1.453(4) . ?
N6 C58 1.336(4) . ?
C1 C2 1.415(4) . ?
C1 C6 1.433(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.435(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 C13 1.399(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.403(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.451(3) . ?
C21 C22 1.412(3) . ?
C21 C26 1.421(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(4) . ?
C27 C28 1.412(4) . ?
C27 C32 1.430(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(4) . ?
C32 C33 1.443(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C39 1.406(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C40 C41 1.401(4) . ?
C40 C45 1.399(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.443(4) . ?
C47 C48 1.410(4) . ?
C47 C52 1.419(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.414(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 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
Co1 S1 C13 C8 -25.4(2) . . . . ?
Co1 S1 C13 C12 154.6(2) . . . . ?
Co1 S1 C14 C15 159.0(2) . . . . ?
Co1 S1 C14 C19 -23.0(2) . . . . ?
Co1 O1 C1 C2 154.24(19) . . . . ?
Co1 O1 C1 C6 -27.3(3) . . . . ?
Co1 O2 C52 C47 -176.83(17) . . . . ?
Co1 O2 C52 C51 1.9(4) . . . . ?
Co1 O3 C26 C21 38.5(3) . . . . ?
Co1 O3 C26 C25 -142.9(2) . . . . ?
Co1 N1 C7 C6 12.9(4) . . . . ?
Co1 N1 C8 C9 -142.3(2) . . . . ?
Co1 N1 C8 C13 34.9(3) . . . . ?
Co1 N2 C19 C14 41.7(3) . . . . ?
Co1 N2 C19 C18 -139.0(2) . . . . ?
Co1 N2 C20 C21 -9.7(4) . . . . ?
Co2 O2 C52 C47 39.1(3) . . . . ?
Co2 O2 C52 C51 -142.2(2) . . . . ?
Co2 O3 C26 C21 -176.14(17) . . . . ?
Co2 O3 C26 C25 2.4(4) . . . . ?
Co2 O4 C27 C28 150.25(19) . . . . ?
Co2 O4 C27 C32 -31.6(3) . . . . ?
Co2 N3 C45 C40 43.0(3) . . . . ?
Co2 N3 C45 C44 -135.2(2) . . . . ?
Co2 N3 C46 C47 -11.0(4) . . . . ?
Co2 N4 C33 C32 8.9(3) . . . . ?
Co2 N4 C34 C35 -138.9(2) . . . . ?
Co2 N4 C34 C39 39.9(3) . . . . ?
S1 C14 C15 C16 -178.9(2) . . . . ?
S1 C14 C19 N2 -3.1(3) . . . . ?
S1 C14 C19 C18 177.64(19) . . . . ?
S2 C40 C41 C42 179.0(2) . . . . ?
S2 C40 C45 N3 1.0(3) . . . . ?
S2 C40 C45 C44 179.33(19) . . . . ?
O1 C1 C2 C3 179.2(3) . . . . ?
O1 C1 C6 C5 -179.1(2) . . . . ?
O1 C1 C6 C7 -4.4(4) . . . . ?
O4 C27 C28 C29 177.5(2) . . . . ?
O4 C27 C32 C31 -178.0(2) . . . . ?
O4 C27 C32 C33 -1.6(4) . . . . ?
N1 C8 C9 C10 176.7(2) . . . . ?
N1 C8 C13 S1 3.2(3) . . . . ?
N1 C8 C13 C12 -176.7(2) . . . . ?
N2 C20 C21 C22 167.1(2) . . . . ?
N2 C20 C21 C26 -22.2(4) . . . . ?
N3 C46 C47 C48 166.5(2) . . . . ?
N3 C46 C47 C52 -20.6(4) . . . . ?
N4 C34 C35 C36 177.4(2) . . . . ?
N4 C34 C39 S2 1.8(3) . . . . ?
N4 C34 C39 C38 -178.1(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C7 N1 11.7(4) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C1 C6 C7 174.1(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 -175.3(3) . . . . ?
C5 C6 C7 N1 -173.3(3) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C7 N1 C8 C9 44.2(3) . . . . ?
C7 N1 C8 C13 -138.6(2) . . . . ?
C8 N1 C7 C6 -173.6(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C13 S1 -179.51(19) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 S1 -179.9(2) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C13 S1 C14 C15 68.2(2) . . . . ?
C13 S1 C14 C19 -113.9(2) . . . . ?
C13 C8 C9 C10 -0.5(4) . . . . ?
C14 S1 C13 C8 65.5(2) . . . . ?
C14 S1 C13 C12 -114.5(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C14 C19 N2 174.9(2) . . . . ?
C15 C14 C19 C18 -4.4(4) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 N2 -176.8(2) . . . . ?
C17 C18 C19 C14 2.5(4) . . . . ?
C19 N2 C20 C21 170.4(2) . . . . ?
C19 C14 C15 C16 3.1(4) . . . . ?
C20 N2 C19 C14 -138.4(2) . . . . ?
C20 N2 C19 C18 40.9(4) . . . . ?
C20 C21 C22 C23 174.7(2) . . . . ?
C20 C21 C26 O3 6.5(4) . . . . ?
C20 C21 C26 C25 -172.1(2) . . . . ?
C21 C22 C23 C24 -3.0(4) . . . . ?
C22 C21 C26 O3 177.0(2) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 O3 -179.2(2) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C26 C21 C22 C23 3.5(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C32 C33 N4 13.7(4) . . . . ?
C28 C27 C32 C31 0.3(4) . . . . ?
C28 C27 C32 C33 176.6(2) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C30 C31 C32 C33 -176.4(3) . . . . ?
C31 C32 C33 N4 -169.8(2) . . . . ?
C32 C27 C28 C29 -0.8(4) . . . . ?
C33 N4 C34 C35 46.5(3) . . . . ?
C33 N4 C34 C39 -134.6(2) . . . . ?
C34 N4 C33 C32 -176.6(2) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C35 C34 C39 S2 -179.38(19) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C37 C38 C39 S2 -179.4(2) . . . . ?
C37 C38 C39 C34 0.5(4) . . . . ?
C39 S2 C40 C41 66.0(2) . . . . ?
C39 S2 C40 C45 -116.5(2) . . . . ?
C39 C34 C35 C36 -1.4(4) . . . . ?
C40 S2 C39 C34 63.1(2) . . . . ?
C40 S2 C39 C38 -117.0(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C40 C45 N3 178.5(2) . . . . ?
C41 C40 C45 C44 -3.2(4) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 N3 -179.1(2) . . . . ?
C43 C44 C45 C40 2.7(4) . . . . ?
C45 N3 C46 C47 174.0(2) . . . . ?
C45 C40 C41 C42 1.5(4) . . . . ?
C46 N3 C45 C40 -141.8(2) . . . . ?
C46 N3 C45 C44 40.0(4) . . . . ?
C46 C47 C48 C49 176.3(2) . . . . ?
C46 C47 C52 O2 5.2(4) . . . . ?
C46 C47 C52 C51 -173.5(2) . . . . ?
C47 C48 C49 C50 -3.2(4) . . . . ?
C48 C47 C52 O2 178.0(2) . . . . ?
C48 C47 C52 C51 -0.8(4) . . . . ?
C48 C49 C50 C51 1.2(4) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
C50 C51 C52 O2 -179.9(2) . . . . ?
C50 C51 C52 C47 -1.2(4) . . . . ?
C52 C47 C48 C49 3.0(4) . . . . ?
C53 N5 C55 O5 -0.7(5) . . . . ?
C54 N5 C55 O5 -177.3(3) . . . . ?
C56 N6 C58 O6 -177.7(3) . . . . ?
C57 N6 C58 O6 -1.3(4) . . . . ?
