#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:28:23 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710786.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_7710786
loop_
_publ_author_name
'Marvelous, Christian'
'de Azevedo Santos, Lucas'
'Siegler, Maxime A.'
'Fonseca Guerra, Célia'
'Bouwman, Elisabeth'
_publ_section_title
;
 Cleaner and stronger: how 8-quinolinolate facilitates formation of
 Co(III)-thiolate from Co(II)-disulfide complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02106d
_journal_year                    2022
_chemical_formula_moiety         'C48 H48 Cl2 Co2 N8 O2 S2, 0.903(C2 H3 N)'
_chemical_formula_sum            'C49.81 H50.71 Cl2 Co2 N8.9 O2 S2'
_chemical_formula_weight         1058.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.898(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4673(4)
_cell_length_b                   14.9350(4)
_cell_length_c                   19.1135(4)
_cell_measurement_reflns_used    22088
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6730
_cell_measurement_theta_min      2.6160
_cell_volume                     5221.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             2191
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         11982
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+7.2899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9923
_reflns_number_total             11982
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02106d2.cif
_cod_data_source_block           2SSquin
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C49.81 H50.71 Cl2 Co2 N8.90 O2 S2'
_cod_database_code               7710786
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.450
_oxdiff_exptl_absorpt_empirical_full_max 1.988
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.22258(2) 0.10253(2) 0.82814(2) 0.02591(9) Uani 1 1 d . . . . .
Co2 Co 0.67575(2) 0.14561(3) 0.78170(2) 0.02976(10) Uani 1 1 d . . . . .
S1 S 0.48803(5) 0.23343(9) 0.99987(6) 0.0761(4) Uani 1 1 d . . . . .
S2 S 0.51238(5) 0.10276(9) 1.01812(4) 0.0685(3) Uani 1 1 d . . . . .
Cl1 Cl 0.22036(4) 0.06422(5) 0.94935(3) 0.03564(15) Uani 1 1 d . . . . .
Cl2 Cl 0.55032(4) 0.19476(5) 0.75865(4) 0.03914(17) Uani 1 1 d . . . . .
C1 C 0.43789(16) 0.2351(2) 0.91156(19) 0.0459(8) Uani 1 1 d . . . . .
H1A H 0.425042 0.297771 0.898256 0.055 Uiso 1 1 calc R U . . .
H1B H 0.469711 0.211988 0.877984 0.055 Uiso 1 1 calc R U . . .
C2 C 0.36823(15) 0.17931(19) 0.90508(14) 0.0340(6) Uani 1 1 d . . . . .
H2A H 0.381287 0.117336 0.920294 0.041 Uiso 1 1 calc R U . . .
H2B H 0.336160 0.203766 0.937920 0.041 Uiso 1 1 calc R U . . .
C3 C 0.30348(16) 0.26664(19) 0.80639(16) 0.0363(6) Uani 1 1 d . . . . .
H3A H 0.289330 0.264292 0.754551 0.044 Uiso 1 1 calc R U . . .
H3B H 0.345063 0.308644 0.816570 0.044 Uiso 1 1 calc R U . . .
C4 C 0.36602(16) 0.1271(2) 0.78270(15) 0.0386(7) Uani 1 1 d . . . . .
H4A H 0.417477 0.147513 0.787932 0.046 Uiso 1 1 calc R U . . .
H4B H 0.343382 0.139738 0.733701 0.046 Uiso 1 1 calc R U . . .
C5 C 0.60370(17) 0.0911(3) 0.99370(17) 0.0563(10) Uani 1 1 d . . . . .
H5A H 0.636935 0.134563 1.020884 0.068 Uiso 1 1 calc R U . . .
H5B H 0.622339 0.030127 1.005861 0.068 Uiso 1 1 calc R U . . .
C6 C 0.60334(15) 0.1074(2) 0.91471(14) 0.0376(7) Uani 1 1 d . . . . .
H6A H 0.565374 0.068843 0.888328 0.045 Uiso 1 1 calc R U . . .
H6B H 0.589210 0.170411 0.904179 0.045 Uiso 1 1 calc R U . . .
C7 C 0.73548(16) 0.1374(2) 0.92862(16) 0.0433(7) Uani 1 1 d . . . . .
H7A H 0.782180 0.115958 0.914726 0.052 Uiso 1 1 calc R U . . .
H7B H 0.736073 0.125030 0.979578 0.052 Uiso 1 1 calc R U . . .
C8 C 0.68758(18) -0.0075(2) 0.88012(19) 0.0493(8) Uani 1 1 d . . . . .
H8A H 0.740711 -0.017962 0.881643 0.059 Uiso 1 1 calc R U . . .
H8B H 0.671332 -0.039709 0.920480 0.059 Uiso 1 1 calc R U . . .
C12 C 0.24034(16) 0.29992(19) 0.84052(14) 0.0340(6) Uani 1 1 d . . . . .
C13 C 0.23529(19) 0.3892(2) 0.85953(17) 0.0447(7) Uani 1 1 d . . . . .
H13 H 0.273831 0.429991 0.854863 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1731(2) 0.4171(2) 0.88528(18) 0.0513(8) Uani 1 1 d . . . . .
H14 H 0.168223 0.477728 0.899032 0.062 Uiso 1 1 calc R U . . .
C15 C 0.11775(19) 0.3566(2) 0.89103(17) 0.0467(8) Uani 1 1 d . . . . .
H15 H 0.074058 0.375393 0.907726 0.056 Uiso 1 1 calc R U . A 1
C16 C 0.12667(16) 0.2670(2) 0.87200(15) 0.0369(6) Uani 0.782(6) 1 d D . P B 1
C17 C 0.0679(2) 0.2012(3) 0.8755(2) 0.0400(9) Uani 0.782(6) 1 d D . P B 1
H17A H 0.048723 0.181417 0.827620 0.060 Uiso 0.782(6) 1 calc R U P B 1
H17B H 0.028487 0.228911 0.897445 0.060 Uiso 0.782(6) 1 calc R U P B 1
H17C H 0.087304 0.149614 0.903661 0.060 Uiso 0.782(6) 1 calc R U P B 1
C26 C 0.29482(17) -0.09131(19) 0.82655(14) 0.0377(6) Uani 0.782(6) 1 d . . P B 1
H26 H 0.250861 -0.113297 0.840846 0.045 Uiso 0.782(6) 1 calc R U P B 1
C16' C 0.29482(17) -0.09131(19) 0.82655(14) 0.0377(6) Uani 0.218(6) 1 d D . P B
2
C17' C 0.2346(6) -0.1334(9) 0.8538(7) 0.0400(9) Uani 0.218(6) 1 d D . P B 2
H17D H 0.224726 -0.101939 0.896403 0.060 Uiso 0.218(6) 1 calc R U P B 2
H17E H 0.246927 -0.196014 0.865360 0.060 Uiso 0.218(6) 1 calc R U P B 2
H17F H 0.191173 -0.131117 0.818060 0.060 Uiso 0.218(6) 1 calc R U P B 2
C26' C 0.12667(16) 0.2670(2) 0.87200(15) 0.0369(6) Uani 0.218(6) 1 d . . P B 2
H26' H 0.088800 0.225145 0.876248 0.044 Uiso 0.218(6) 1 calc R U P B 2
C22 C 0.36369(15) 0.0276(2) 0.79659(14) 0.0354(6) Uani 1 1 d . . . . .
C23 C 0.42161(17) -0.0285(2) 0.78870(16) 0.0468(8) Uani 1 1 d . . . . .
H23 H 0.465900 -0.004903 0.776278 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4140(2) -0.1195(3) 0.79922(18) 0.0540(9) Uani 1 1 d . . . . .
H24 H 0.452645 -0.159384 0.793120 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3498(2) -0.1515(2) 0.81857(17) 0.0503(9) Uani 1 1 d . . . . .
H25 H 0.343468 -0.213711 0.826275 0.060 Uiso 1 1 calc R U . B 1
C32 C 0.09249(18) -0.0347(2) 0.82547(18) 0.0471(8) Uani 1 1 d . . . . .
H32 H 0.102634 -0.037096 0.875528 0.056 Uiso 1 1 calc R U . . .
C33 C 0.03831(19) -0.0915(2) 0.7907(2) 0.0560(9) Uani 1 1 d . . . . .
H33 H 0.013179 -0.132304 0.816977 0.067 Uiso 1 1 calc R U . . .
C34 C 0.02224(17) -0.0875(2) 0.7191(2) 0.0531(9) Uani 1 1 d . . . . .
H34 H -0.015216 -0.124565 0.695479 0.064 Uiso 1 1 calc R U . . .
C35 C 0.06028(16) -0.0294(2) 0.67990(18) 0.0425(7) Uani 1 1 d . . . . .
C36 C 0.11444(15) 0.02555(18) 0.71889(15) 0.0325(6) Uani 1 1 d . . . . .
C41 C 0.15774(16) 0.08716(19) 0.68454(14) 0.0337(6) Uani 1 1 d . . . . .
C42 C 0.1425(2) 0.0921(2) 0.61111(16) 0.0476(8) Uani 1 1 d . . . . .
H42 H 0.168487 0.133836 0.586517 0.057 Uiso 1 1 calc R U . . .
C43 C 0.0901(2) 0.0375(2) 0.57288(18) 0.0567(10) Uani 1 1 d . . . . .
H43 H 0.082529 0.041604 0.522814 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0496(2) -0.0217(2) 0.60523(19) 0.0550(10) Uani 1 1 d . . . . .
H44 H 0.014053 -0.057796 0.577777 0.066 Uiso 1 1 calc R U . . .
C52 C 0.72835(16) 0.2355(2) 0.91578(15) 0.0414(7) Uani 1 1 d . . . . .
C53 C 0.7431(2) 0.2974(3) 0.9691(2) 0.0667(11) Uani 1 1 d . . . . .
H53 H 0.756310 0.278468 1.016603 0.080 Uiso 1 1 calc R U . . .
C54 C 0.7386(3) 0.3863(3) 0.9528(2) 0.0827(15) Uani 1 1 d . . . . .
H54 H 0.749535 0.429712 0.989076 0.099 Uiso 1 1 calc R U . . .
C55 C 0.7184(3) 0.4133(3) 0.8846(2) 0.0695(12) Uani 1 1 d . . . . .
H55 H 0.714621 0.475112 0.873046 0.083 Uiso 1 1 calc R U . C 1
C56 C 0.70337(18) 0.3480(2) 0.83204(18) 0.0464(7) Uani 0.744(6) 1 d D . P D 1
C57 C 0.6878(3) 0.3745(3) 0.7593(2) 0.0479(10) Uani 0.744(6) 1 d D . P D 1
H57A H 0.723425 0.346948 0.732337 0.072 Uiso 0.744(6) 1 calc R U P D 1
H57B H 0.690780 0.439789 0.755778 0.072 Uiso 0.744(6) 1 calc R U P D 1
H57C H 0.638440 0.354674 0.739995 0.072 Uiso 0.744(6) 1 calc R U P D 1
C66 C 0.6134(2) -0.0228(3) 0.6928(2) 0.0642(11) Uani 0.744(6) 1 d . . P D 1
H66 H 0.607747 0.016656 0.653378 0.077 Uiso 0.744(6) 1 calc R U P D 1
C56' C 0.6134(2) -0.0228(3) 0.6928(2) 0.0642(11) Uani 0.256(6) 1 d D . P D 2
C57' C 0.5995(8) 0.0236(9) 0.6335(6) 0.0479(10) Uani 0.256(6) 1 d D . P D 2
H57D H 0.568902 -0.012157 0.597977 0.072 Uiso 0.256(6) 1 calc R U P D 2
H57E H 0.645556 0.038463 0.616160 0.072 Uiso 0.256(6) 1 calc R U P D 2
H57F H 0.573727 0.078934 0.642468 0.072 Uiso 0.256(6) 1 calc R U P D 2
C66' C 0.70337(18) 0.3480(2) 0.83204(18) 0.0464(7) Uani 0.256(6) 1 d . . P D 2
H66' H 0.690022 0.366006 0.784327 0.056 Uiso 0.256(6) 1 calc R U P D 2
C62 C 0.64883(17) -0.0446(2) 0.8135(2) 0.0486(8) Uani 1 1 d . . . . .
C63 C 0.6250(2) -0.1341(3) 0.8067(3) 0.0720(13) Uani 1 1 d . . . . .
H63 H 0.628027 -0.172479 0.846610 0.086 Uiso 1 1 calc R U . . .
C64 C 0.5969(2) -0.1648(3) 0.7396(4) 0.0875(17) Uani 1 1 d . . . . .
H64 H 0.581300 -0.225204 0.733562 0.105 Uiso 1 1 calc R U . . .
C65 C 0.5916(3) -0.1095(3) 0.6830(3) 0.0812(15) Uani 1 1 d . . . . .
H65 H 0.573039 -0.130941 0.637191 0.097 Uiso 1 1 calc R U . D 1
C72 C 0.6494(2) 0.2231(3) 0.62884(18) 0.0579(10) Uani 1 1 d . . . . .
H72 H 0.601639 0.238631 0.637744 0.069 Uiso 1 1 calc R U . . .
C73 C 0.6691(3) 0.2414(3) 0.5621(2) 0.0716(12) Uani 1 1 d . . . . .
H73 H 0.635590 0.269962 0.526904 0.086 Uiso 1 1 calc R U . . .
C74 C 0.7357(2) 0.2180(3) 0.54878(19) 0.0648(11) Uani 1 1 d . . . . .
H74 H 0.749351 0.230021 0.503558 0.078 Uiso 1 1 calc R U . . .
C75 C 0.7861(2) 0.1759(3) 0.6006(2) 0.0563(9) Uani 1 1 d . . . . .
C76 C 0.76255(18) 0.1616(2) 0.66812(17) 0.0415(7) Uani 1 1 d . . . . .
C81 C 0.80851(18) 0.1224(2) 0.72649(19) 0.0446(7) Uani 1 1 d . . . . .
C82 C 0.8798(2) 0.1011(3) 0.7139(2) 0.0654(11) Uani 1 1 d . . . . .
H82 H 0.913407 0.076032 0.750796 0.078 Uiso 1 1 calc R U . . .
C83 C 0.9020(2) 0.1166(3) 0.6468(3) 0.0815(15) Uani 1 1 d . . . . .
H83 H 0.950784 0.102392 0.640334 0.098 Uiso 1 1 calc R U . . .
C84 C 0.8567(3) 0.1506(3) 0.5919(3) 0.0778(14) Uani 1 1 d . . . . .
H84 H 0.873161 0.157325 0.547245 0.093 Uiso 1 1 calc R U . . .
N1 N 0.32628(12) 0.17626(15) 0.83291(11) 0.0305(5) Uani 1 1 d . . . . .
N2 N 0.67451(12) 0.08974(17) 0.88797(12) 0.0360(5) Uani 1 1 d . . . . .
N11 N 0.18780(12) 0.23949(15) 0.84787(11) 0.0290(5) Uani 1 1 d . . . . .
N21 N 0.30060(13) -0.00360(15) 0.81511(11) 0.0308(5) Uani 1 1 d . . . . .
N31 N 0.12988(13) 0.02210(16) 0.79094(12) 0.0344(5) Uani 1 1 d . . . . .
N51 N 0.70750(13) 0.26083(17) 0.84792(13) 0.0370(5) Uani 1 1 d . . . . .
N61 N 0.64278(14) 0.00944(18) 0.75691(15) 0.0449(6) Uani 1 1 d . . . . .
N71 N 0.69460(14) 0.18494(18) 0.68011(13) 0.0412(6) Uani 1 1 d . . . . .
O1 O 0.20771(11) 0.13409(13) 0.72217(10) 0.0360(4) Uani 1 1 d . . . . .
O2 O 0.78406(11) 0.10886(15) 0.78611(11) 0.0422(5) Uani 1 1 d . . . . .
C1S C 0.4052(2) 0.4999(4) 0.4187(3) 0.0783(18) Uani 0.903(7) 1 d . . P . .
H1S1 H 0.381085 0.475588 0.373883 0.117 Uiso 0.903(7) 1 calc R U P . .
H1S2 H 0.446667 0.537223 0.410006 0.117 Uiso 0.903(7) 1 calc R U P . .
H1S3 H 0.370317 0.536168 0.440742 0.117 Uiso 0.903(7) 1 calc R U P . .
C2S C 0.4299(3) 0.4305(5) 0.4632(3) 0.0803(18) Uani 0.903(7) 1 d . . P . .
N1S N 0.4498(3) 0.3738(5) 0.5021(4) 0.113(2) Uani 0.903(7) 1 d . . P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 N31 78.97(8) . . ?
O1 Co1 N21 93.15(8) . . ?
N31 Co1 N21 93.75(9) . . ?
O1 Co1 N11 87.30(8) . . ?
N31 Co1 N11 110.02(9) . . ?
N21 Co1 N11 155.83(9) . . ?
O1 Co1 N1 85.64(8) . . ?
N31 Co1 N1 161.88(9) . . ?
N21 Co1 N1 77.49(9) . . ?
N11 Co1 N1 78.45(8) . . ?
O1 Co1 Cl1 171.43(6) . . ?
N31 Co1 Cl1 93.92(7) . . ?
N21 Co1 Cl1 92.09(6) . . ?
N11 Co1 Cl1 90.70(6) . . ?
N1 Co1 Cl1 102.14(6) . . ?
O2 Co2 N71 80.19(9) . . ?
O2 Co2 N61 90.05(9) . . ?
N71 Co2 N61 97.93(11) . . ?
O2 Co2 N51 90.25(9) . . ?
N71 Co2 N51 104.57(10) . . ?
N61 Co2 N51 157.21(10) . . ?
O2 Co2 N2 89.68(8) . . ?
N71 Co2 N2 169.40(9) . . ?
N61 Co2 N2 78.85(10) . . ?
N51 Co2 N2 78.37(10) . . ?
O2 Co2 Cl2 171.49(6) . . ?
N71 Co2 Cl2 91.32(7) . . ?
N61 Co2 Cl2 90.68(7) . . ?
N51 Co2 Cl2 92.35(7) . . ?
N2 Co2 Cl2 98.78(6) . . ?
C1 S1 S2 104.32(12) . . ?
C5 S2 S1 103.89(15) . . ?
C2 C1 S1 112.7(2) . . ?
C2 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 114.7(2) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C12 110.8(2) . . ?
N1 C3 H3A 109.5 . . ?
C12 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C12 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C22 110.2(2) . . ?
N1 C4 H4A 109.6 . . ?
C22 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C22 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 S2 111.1(2) . . ?
C6 C5 H5A 109.4 . . ?
S2 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
S2 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 115.1(2) . . ?
N2 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 C52 110.3(2) . . ?
N2 C7 H7A 109.6 . . ?
C52 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C52 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C62 C8 N2 112.8(2) . . ?
C62 C8 H8A 109.0 . . ?
N2 C8 H8A 109.0 . . ?
C62 C8 H8B 109.0 . . ?
N2 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N11 C12 C13 122.8(3) . . ?
N11 C12 C3 116.0(2) . . ?
C13 C12 C3 121.1(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C26' 119.3(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 121.1(3) . . ?
N11 C16 C17 118.1(3) . . ?
C15 C16 C17 120.7(3) . . ?
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 . . ?
N21 C26 C25 123.0(3) . . ?
N21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N21 C16' C25 123.0(3) . . ?
N21 C16' C17' 125.0(6) . . ?
C25 C16' C17' 111.9(6) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N11 C26' C15 121.1(3) . . ?
N11 C26' H26' 119.5 . . ?
C15 C26' H26' 119.5 . . ?
N21 C22 C23 122.0(3) . . ?
N21 C22 C4 115.7(2) . . ?
C23 C22 C4 122.3(3) . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 C16' 118.5(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N31 C32 C33 122.4(3) . . ?
N31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C44 125.4(3) . . ?
C34 C35 C36 116.5(3) . . ?
C44 C35 C36 118.1(3) . . ?
N31 C36 C35 122.7(3) . . ?
N31 C36 C41 115.6(2) . . ?
C35 C36 C41 121.7(3) . . ?
O1 C41 C42 124.1(3) . . ?
O1 C41 C36 119.5(2) . . ?
C42 C41 C36 116.5(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C35 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C35 C44 H44 120.0 . . ?
N51 C52 C53 121.5(4) . . ?
N51 C52 C7 116.1(3) . . ?
C53 C52 C7 122.4(3) . . ?
C54 C53 C52 119.1(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 120.3(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C66' 118.8(4) . . ?
C54 C55 C56 118.8(4) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
N51 C56 C55 121.0(3) . . ?
N51 C56 C57 119.0(3) . . ?
C55 C56 C57 119.8(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N61 C66 C65 122.3(5) . . ?
N61 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C57' C56' N61 126.4(7) . . ?
C57' C56' C65 111.2(7) . . ?
N61 C56' C65 122.3(5) . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N51 C66' C55 121.0(3) . . ?
N51 C66' H66' 119.5 . . ?
C55 C66' H66' 119.5 . . ?
N61 C62 C63 120.4(4) . . ?
N61 C62 C8 116.4(3) . . ?
C63 C62 C8 122.9(4) . . ?
C64 C63 C62 118.0(5) . . ?
C64 C63 H63 121.0 . . ?
C62 C63 H63 121.0 . . ?
C65 C64 C63 120.9(4) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C66 118.8(5) . . ?
C64 C65 C56' 118.8(5) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
N71 C72 C73 122.8(4) . . ?
N71 C72 H72 118.6 . . ?
C73 C72 H72 118.6 . . ?
C74 C73 C72 118.9(4) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C73 C74 C75 121.3(3) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C84 C75 C74 125.3(4) . . ?
C84 C75 C76 118.2(4) . . ?
C74 C75 C76 116.4(3) . . ?
N71 C76 C81 116.0(3) . . ?
N71 C76 C75 121.2(3) . . ?
C81 C76 C75 122.8(3) . . ?
O2 C81 C82 124.2(3) . . ?
O2 C81 C76 120.5(3) . . ?
C82 C81 C76 115.3(3) . . ?
C81 C82 C83 120.8(4) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 122.7(4) . . ?
C84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 C84 C75 120.1(4) . . ?
C83 C84 H84 119.9 . . ?
C75 C84 H84 119.9 . . ?
C4 N1 C3 111.9(2) . . ?
C4 N1 C2 112.0(2) . . ?
C3 N1 C2 112.1(2) . . ?
C4 N1 Co1 103.35(16) . . ?
C3 N1 Co1 103.70(16) . . ?
C2 N1 Co1 113.16(16) . . ?
C7 N2 C8 114.0(2) . . ?
C7 N2 C6 112.4(2) . . ?
C8 N2 C6 111.7(2) . . ?
C7 N2 Co2 101.59(17) . . ?
C8 N2 Co2 104.81(19) . . ?
C6 N2 Co2 111.68(16) . . ?
C26' N11 C12 118.9(2) . . ?
C16 N11 C12 118.9(2) . . ?
C26' N11 Co1 128.72(19) . . ?
C16 N11 Co1 128.72(19) . . ?
C12 N11 Co1 112.03(18) . . ?
C16' N21 C22 118.3(3) . . ?
C26 N21 C22 118.3(3) . . ?
C16' N21 Co1 128.8(2) . . ?
C26 N21 Co1 128.8(2) . . ?
C22 N21 Co1 112.84(19) . . ?
C32 N31 C36 118.3(3) . . ?
C32 N31 Co1 130.1(2) . . ?
C36 N31 Co1 111.17(18) . . ?
C66' N51 C52 119.3(3) . . ?
C56 N51 C52 119.3(3) . . ?
C66' N51 Co2 129.6(2) . . ?
C56 N51 Co2 129.6(2) . . ?
C52 N51 Co2 110.8(2) . . ?
C62 N61 C56' 119.5(3) . . ?
C62 N61 C66 119.5(3) . . ?
C62 N61 Co2 113.6(2) . . ?
C56' N61 Co2 126.7(3) . . ?
C66 N61 Co2 126.7(3) . . ?
C72 N71 C76 119.4(3) . . ?
C72 N71 Co2 129.4(2) . . ?
C76 N71 Co2 111.1(2) . . ?
C41 O1 Co1 114.24(18) . . ?
C81 O2 Co2 112.0(2) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 177.8(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 O1 2.0610(19) . ?
Co1 N31 2.132(2) . ?
Co1 N21 2.179(2) . ?
Co1 N11 2.192(2) . ?
Co1 N1 2.200(2) . ?
Co1 Cl1 2.3921(7) . ?
Co2 O2 2.065(2) . ?
Co2 N71 2.103(2) . ?
Co2 N61 2.157(3) . ?
Co2 N51 2.169(3) . ?
Co2 N2 2.199(2) . ?
Co2 Cl2 2.4120(7) . ?
S1 C1 1.810(3) . ?
S1 S2 2.0223(19) . ?
S2 C5 1.819(3) . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.487(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.482(4) . ?
C3 C12 1.497(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.481(4) . ?
C4 C22 1.511(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.498(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.462(4) . ?
C7 C52 1.488(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C62 1.481(5) . ?
C8 N2 1.483(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 N11 1.346(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C26' 1.402(4) . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C16 N11 1.341(4) . ?
C16 C17 1.472(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 N21 1.335(4) . ?
C26 C25 1.381(5) . ?
C26 H26 0.9500 . ?
C16' N21 1.335(4) . ?
C16' C25 1.381(5) . ?
C16' C17' 1.435(9) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C26' N11 1.341(4) . ?
C26' H26' 0.9500 . ?
C22 N21 1.346(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C32 N31 1.325(4) . ?
C32 C33 1.407(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C44 1.418(5) . ?
C35 C36 1.423(4) . ?
C36 N31 1.368(4) . ?
C36 C41 1.436(4) . ?
C41 O1 1.295(3) . ?
C41 C42 1.395(4) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.360(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C52 N51 1.355(4) . ?
C52 C53 1.375(5) . ?
C53 C54 1.364(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.367(6) . ?
C54 H54 0.9500 . ?
C55 C66' 1.399(5) . ?
C55 C56 1.399(5) . ?
C55 H55 0.9500 . ?
C56 N51 1.337(4) . ?
C56 C57 1.437(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C66 N61 1.359(5) . ?
C66 C65 1.362(6) . ?
C66 H66 0.9500 . ?
C56' C57' 1.322(12) . ?
C56' N61 1.359(5) . ?
C56' C65 1.362(6) . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C66' N51 1.337(4) . ?
C66' H66' 0.9500 . ?
C62 N61 1.342(4) . ?
C62 C63 1.408(5) . ?
C63 C64 1.392(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C72 N71 1.325(4) . ?
C72 C73 1.400(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.337(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.410(6) . ?
C74 H74 0.9500 . ?
C75 C84 1.389(6) . ?
C75 C76 1.434(4) . ?
C76 N71 1.352(4) . ?
C76 C81 1.432(5) . ?
C81 O2 1.298(4) . ?
C81 C82 1.406(5) . ?
C82 C83 1.418(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.348(7) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C1S C2S 1.377(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.153(8) . ?
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
S2 S1 C1 C2 60.2(2) . . . . ?
S1 C1 C2 N1 -178.17(19) . . . . ?
S1 S2 C5 C6 -65.1(3) . . . . ?
S2 C5 C6 N2 -173.7(2) . . . . ?
N1 C3 C12 N11 -41.8(3) . . . . ?
N1 C3 C12 C13 141.6(3) . . . . ?
N11 C12 C13 C14 -1.6(4) . . . . ?
C3 C12 C13 C14 174.7(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C26' 1.5(5) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 N11 -0.5(5) . . . . ?
C14 C15 C16 C17 -178.2(3) . . . . ?
C14 C15 C26' N11 -0.5(5) . . . . ?
N1 C4 C22 N21 37.4(3) . . . . ?
N1 C4 C22 C23 -144.6(3) . . . . ?
N21 C22 C23 C24 0.9(4) . . . . ?
C4 C22 C23 C24 -177.0(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C25 C16' 0.3(5) . . . . ?
N21 C26 C25 C24 1.2(4) . . . . ?
N21 C16' C25 C24 1.2(4) . . . . ?
C17' C16' C25 C24 -174.0(7) . . . . ?
N31 C32 C33 C34 -1.3(6) . . . . ?
C32 C33 C34 C35 1.7(5) . . . . ?
C33 C34 C35 C44 178.1(3) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C34 C35 C36 N31 0.7(4) . . . . ?
C44 C35 C36 N31 -178.8(3) . . . . ?
C34 C35 C36 C41 179.2(3) . . . . ?
C44 C35 C36 C41 -0.3(4) . . . . ?
N31 C36 C41 O1 0.5(4) . . . . ?
C35 C36 C41 O1 -178.2(3) . . . . ?
N31 C36 C41 C42 -179.6(3) . . . . ?
C35 C36 C41 C42 1.8(4) . . . . ?
O1 C41 C42 C43 177.3(3) . . . . ?
C36 C41 C42 C43 -2.6(5) . . . . ?
C41 C42 C43 C44 2.0(5) . . . . ?
C42 C43 C44 C35 -0.4(5) . . . . ?
C34 C35 C44 C43 -179.9(3) . . . . ?
C36 C35 C44 C43 -0.4(5) . . . . ?
N2 C7 C52 N51 -42.4(3) . . . . ?
N2 C7 C52 C53 138.7(3) . . . . ?
N51 C52 C53 C54 -1.8(6) . . . . ?
C7 C52 C53 C54 177.0(4) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C54 C55 C66' -0.7(7) . . . . ?
C53 C54 C55 C56 -0.7(7) . . . . ?
C54 C55 C56 N51 1.0(6) . . . . ?
C54 C55 C56 C57 -175.0(4) . . . . ?
C54 C55 C66' N51 1.0(6) . . . . ?
N2 C8 C62 N61 34.9(4) . . . . ?
N2 C8 C62 C63 -150.8(3) . . . . ?
N61 C62 C63 C64 1.5(5) . . . . ?
C8 C62 C63 C64 -172.6(4) . . . . ?
C62 C63 C64 C65 -1.1(7) . . . . ?
C63 C64 C65 C66 -0.9(7) . . . . ?
C63 C64 C65 C56' -0.9(7) . . . . ?
N61 C66 C65 C64 2.6(7) . . . . ?
C57' C56' C65 C64 -175.2(8) . . . . ?
N61 C56' C65 C64 2.6(7) . . . . ?
N71 C72 C73 C74 1.3(7) . . . . ?
C72 C73 C74 C75 -0.3(7) . . . . ?
C73 C74 C75 C84 -178.9(5) . . . . ?
C73 C74 C75 C76 -1.4(6) . . . . ?
C84 C75 C76 N71 179.8(4) . . . . ?
C74 C75 C76 N71 2.2(5) . . . . ?
C84 C75 C76 C81 -0.3(6) . . . . ?
C74 C75 C76 C81 -177.9(3) . . . . ?
N71 C76 C81 O2 1.6(5) . . . . ?
C75 C76 C81 O2 -178.3(3) . . . . ?
N71 C76 C81 C82 -178.1(3) . . . . ?
C75 C76 C81 C82 2.0(5) . . . . ?
O2 C81 C82 C83 179.0(4) . . . . ?
C76 C81 C82 C83 -1.4(6) . . . . ?
C81 C82 C83 C84 -1.1(8) . . . . ?
C82 C83 C84 C75 2.9(8) . . . . ?
C74 C75 C84 C83 175.2(5) . . . . ?
C76 C75 C84 C83 -2.2(7) . . . . ?
C22 C4 N1 C3 -159.0(2) . . . . ?
C22 C4 N1 C2 74.1(3) . . . . ?
C22 C4 N1 Co1 -48.1(2) . . . . ?
C12 C3 N1 C4 157.2(2) . . . . ?
C12 C3 N1 C2 -75.9(3) . . . . ?
C12 C3 N1 Co1 46.5(2) . . . . ?
C1 C2 N1 C4 67.6(3) . . . . ?
C1 C2 N1 C3 -59.2(3) . . . . ?
C1 C2 N1 Co1 -176.06(19) . . . . ?
C52 C7 N2 C8 162.7(3) . . . . ?
C52 C7 N2 C6 -69.0(3) . . . . ?
C52 C7 N2 Co2 50.5(3) . . . . ?
C62 C8 N2 C7 -149.8(3) . . . . ?
C62 C8 N2 C6 81.5(3) . . . . ?
C62 C8 N2 Co2 -39.6(3) . . . . ?
C5 C6 N2 C7 -52.7(4) . . . . ?
C5 C6 N2 C8 76.9(4) . . . . ?
C5 C6 N2 Co2 -166.1(3) . . . . ?
C15 C26' N11 C12 -1.5(4) . . . . ?
C15 C26' N11 Co1 170.9(2) . . . . ?
C15 C16 N11 C12 -1.5(4) . . . . ?
C17 C16 N11 C12 176.2(3) . . . . ?
C15 C16 N11 Co1 170.9(2) . . . . ?
C17 C16 N11 Co1 -11.4(4) . . . . ?
C13 C12 N11 C26' 2.6(4) . . . . ?
C3 C12 N11 C26' -173.9(2) . . . . ?
C13 C12 N11 C16 2.6(4) . . . . ?
C3 C12 N11 C16 -173.9(2) . . . . ?
C13 C12 N11 Co1 -171.0(2) . . . . ?
C3 C12 N11 Co1 12.5(3) . . . . ?
C25 C16' N21 C22 -1.7(4) . . . . ?
C17' C16' N21 C22 173.0(7) . . . . ?
C25 C16' N21 Co1 -177.6(2) . . . . ?
C17' C16' N21 Co1 -3.0(8) . . . . ?
C25 C26 N21 C22 -1.7(4) . . . . ?
C25 C26 N21 Co1 -177.6(2) . . . . ?
C23 C22 N21 C16' 0.5(4) . . . . ?
C4 C22 N21 C16' 178.6(2) . . . . ?
C23 C22 N21 C26 0.5(4) . . . . ?
C4 C22 N21 C26 178.6(2) . . . . ?
C23 C22 N21 Co1 177.1(2) . . . . ?
C4 C22 N21 Co1 -4.8(3) . . . . ?
C33 C32 N31 C36 0.5(5) . . . . ?
C33 C32 N31 Co1 -171.3(3) . . . . ?
C35 C36 N31 C32 -0.2(4) . . . . ?
C41 C36 N31 C32 -178.9(3) . . . . ?
C35 C36 N31 Co1 173.0(2) . . . . ?
C41 C36 N31 Co1 -5.6(3) . . . . ?
C55 C66' N51 C52 -1.7(5) . . . . ?
C55 C66' N51 Co2 172.0(3) . . . . ?
C55 C56 N51 C52 -1.7(5) . . . . ?
C57 C56 N51 C52 174.4(3) . . . . ?
C55 C56 N51 Co2 172.0(3) . . . . ?
C57 C56 N51 Co2 -12.0(5) . . . . ?
C53 C52 N51 C66' 2.1(5) . . . . ?
C7 C52 N51 C66' -176.8(3) . . . . ?
C53 C52 N51 C56 2.1(5) . . . . ?
C7 C52 N51 C56 -176.8(3) . . . . ?
C53 C52 N51 Co2 -172.7(3) . . . . ?
C7 C52 N51 Co2 8.4(3) . . . . ?
C63 C62 N61 C56' 0.1(5) . . . . ?
C8 C62 N61 C56' 174.5(3) . . . . ?
C63 C62 N61 C66 0.1(5) . . . . ?
C8 C62 N61 C66 174.5(3) . . . . ?
C63 C62 N61 Co2 175.9(3) . . . . ?
C8 C62 N61 Co2 -9.7(3) . . . . ?
C57' C56' N61 C62 175.3(8) . . . . ?
C65 C56' N61 C62 -2.2(5) . . . . ?
C57' C56' N61 Co2 0.0(9) . . . . ?
C65 C56' N61 Co2 -177.4(3) . . . . ?
C65 C66 N61 C62 -2.2(5) . . . . ?
C65 C66 N61 Co2 -177.4(3) . . . . ?
C73 C72 N71 C76 -0.6(6) . . . . ?
C73 C72 N71 Co2 -176.7(3) . . . . ?
C81 C76 N71 C72 178.9(3) . . . . ?
C75 C76 N71 C72 -1.2(5) . . . . ?
C81 C76 N71 Co2 -4.4(4) . . . . ?
C75 C76 N71 Co2 175.6(3) . . . . ?
C42 C41 O1 Co1 -174.7(2) . . . . ?
C36 C41 O1 Co1 5.2(3) . . . . ?
C82 C81 O2 Co2 -178.2(3) . . . . ?
C76 C81 O2 Co2 2.2(4) . . . . ?
