#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313985.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_4313985
loop_
_publ_author_name
'Shi-Xia Liu'
'Stefan Dolder'
'Patrick Franz'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
 Structural Studies of Transition Metal Complexes with
 4,5-Bis(2-pyridylmethylsulfanyl)-
 -4',5'-ethylenedithiotetrathiafulvalene: Probing Their Potential for the
 Construction of Multifunctional Molecular Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4801
_journal_page_last               4803
_journal_paper_doi               10.1021/ic034348h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21.5 H19 Br2 Cl3 Co N2 S8'
_chemical_formula_weight         886.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.847(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4723(15)
_cell_length_b                   8.6009(5)
_cell_length_c                   31.359(2)
_cell_measurement_reflns_used    17221
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.04
_cell_volume                     6172.4(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1476
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (PLATON99, Spek, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00064(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                5533
_reflns_number_total             10696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034348hsi20030626_115037.cif
_cod_data_source_block           liu2a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21.50 H19 Br2 Cl3 Co N2 S8'
_cod_database_code               4313985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.05411(6) 0.82007(16) 0.14621(4) 0.0423(3) Uani 1 1 d . . .
Br2 Br -0.03291(6) 0.53571(15) 0.05513(4) 0.0412(3) Uani 1 1 d . . .
Co1 Co 0.02548(7) 0.68633(19) 0.11754(5) 0.0327(4) Uani 1 1 d . . .
S1 S 0.22140(15) 0.7836(4) 0.21745(11) 0.0441(8) Uani 1 1 d . . .
S2 S 0.24497(15) 0.6092(4) 0.14180(11) 0.0423(8) Uani 1 1 d . . .
S3 S 0.38126(16) 0.5715(4) 0.19440(12) 0.0506(9) Uani 1 1 d . . .
S4 S 0.35457(17) 0.7397(5) 0.26966(13) 0.0563(10) Uani 1 1 d . . .
S5 S 0.46708(17) 0.6703(5) 0.33017(12) 0.0555(10) Uani 1 1 d . . .
S6 S 0.50169(19) 0.4914(6) 0.23736(15) 0.0676(12) Uani 1 1 d . . .
S7 S 0.11723(14) 0.5743(3) 0.09939(10) 0.0344(7) Uani 1 1 d . . .
S8 S 0.09469(14) 0.8218(4) 0.17877(10) 0.0374(7) Uani 1 1 d . . .
N1 N 0.0475(5) 0.8706(11) 0.0766(3) 0.035(2) Uani 1 1 d . . .
N2 N 0.0382(5) 0.5076(12) 0.1676(3) 0.036(2) Uani 1 1 d . . .
C1 C 0.2721(6) 0.6784(15) 0.1944(5) 0.042(3) Uani 1 1 d . . .
C2 C 0.3281(6) 0.6649(16) 0.2168(5) 0.047(3) Uani 1 1 d . . .
C3 C 0.4235(6) 0.6489(17) 0.2771(4) 0.047(3) Uani 1 1 d . . .
C4 C 0.5377(6) 0.611(2) 0.3209(5) 0.055(4) Uani 1 1 d . . .
H4A H 0.5537 0.6974 0.3063 0.066 Uiso 1 1 calc R . .
H4B H 0.5647 0.5939 0.3496 0.066 Uiso 1 1 calc R . .
C5 C 0.5365(7) 0.4651(19) 0.2935(6) 0.063(4) Uani 1 1 d . . .
H5B H 0.5159 0.3820 0.3059 0.076 Uiso 1 1 calc R . .
H5A H 0.5772 0.4299 0.2954 0.076 Uiso 1 1 calc R . .
C6 C 0.4349(6) 0.5774(16) 0.2424(5) 0.048(4) Uani 1 1 d . . .
C7 C 0.1711(6) 0.6588(14) 0.1414(4) 0.037(3) Uani 1 1 d . . .
C8 C 0.1624(5) 0.7422(14) 0.1751(4) 0.035(3) Uani 1 1 d . . .
C9 C 0.1160(6) 0.6957(14) 0.0511(4) 0.036(3) Uani 1 1 d . . .
H9B H 0.1567 0.7138 0.0484 0.044 Uiso 1 1 calc R . .
H9A H 0.0956 0.6385 0.0247 0.044 Uiso 1 1 calc R . .
C10 C 0.0866(5) 0.8499(14) 0.0525(4) 0.033(3) Uani 1 1 d . . .
C11 C 0.1011(6) 0.9678(15) 0.0262(4) 0.041(3) Uani 1 1 d . . .
H11A H 0.1300 0.9519 0.0097 0.049 Uiso 1 1 calc R . .
C12 C 0.0721(6) 1.1094(16) 0.0249(5) 0.048(3) Uani 1 1 d . . .
H12A H 0.0806 1.1910 0.0069 0.057 Uiso 1 1 calc R . .
C13 C 0.0323(6) 1.1310(14) 0.0488(4) 0.040(3) Uani 1 1 d . . .
H13A H 0.0127 1.2277 0.0484 0.047 Uiso 1 1 calc R . .
C14 C 0.0203(6) 1.0083(15) 0.0744(4) 0.043(3) Uani 1 1 d . . .
H14A H -0.0085 1.0229 0.0911 0.052 Uiso 1 1 calc R . .
C15 C 0.0747(6) 0.7098(16) 0.2224(4) 0.041(3) Uani 1 1 d . . .
H15B H 0.1073 0.7132 0.2486 0.049 Uiso 1 1 calc R . .
H15A H 0.0401 0.7579 0.2302 0.049 Uiso 1 1 calc R . .
C16 C 0.0610(6) 0.5412(16) 0.2095(5) 0.042(3) Uani 1 1 d . . .
C17 C 0.0687(7) 0.4270(19) 0.2422(5) 0.055(4) Uani 1 1 d . . .
H17A H 0.0834 0.4542 0.2720 0.066 Uiso 1 1 calc R . .
C18 C 0.0547(7) 0.274(2) 0.2307(6) 0.063(5) Uani 1 1 d . . .
H18A H 0.0599 0.1942 0.2520 0.076 Uiso 1 1 calc R . .
C19 C 0.0334(7) 0.2429(18) 0.1876(5) 0.056(4) Uani 1 1 d . . .
H19A H 0.0238 0.1389 0.1786 0.067 Uiso 1 1 calc R . .
C20 C 0.0257(7) 0.3581(15) 0.1574(5) 0.052(4) Uani 1 1 d . . .
H20A H 0.0107 0.3318 0.1276 0.063 Uiso 1 1 calc R . .
Br3 Br 0.40519(6) 0.43273(17) 0.54955(5) 0.0496(4) Uani 1 1 d . . .
Br4 Br 0.26281(7) 0.66634(16) 0.52937(5) 0.0484(4) Uani 1 1 d . . .
Co2 Co 0.32570(8) 0.5237(2) 0.48724(6) 0.0379(4) Uani 1 1 d . . .
S9 S 0.35732(16) 0.3426(5) 0.34076(12) 0.0532(9) Uani 1 1 d . . .
S10 S 0.24139(16) 0.4944(4) 0.32406(12) 0.0490(9) Uani 1 1 d . . .
S11 S 0.21179(16) 0.3397(4) 0.22558(11) 0.0469(8) Uani 1 1 d . . .
S12 S 0.33091(16) 0.2048(5) 0.24352(12) 0.0505(9) Uani 1 1 d . . .
S13 S 0.30699(17) 0.0339(4) 0.15739(12) 0.0499(9) Uani 1 1 d . . .
S14 S 0.17376(15) 0.1701(4) 0.14086(12) 0.0461(8) Uani 1 1 d . . .
S15 S 0.25413(15) 0.5945(4) 0.41712(11) 0.0404(8) Uani 1 1 d . . .
S16 S 0.37852(14) 0.3808(4) 0.43767(11) 0.0379(7) Uani 1 1 d . . .
N3 N 0.2680(4) 0.3304(12) 0.4807(3) 0.037(2) Uani 1 1 d . . .
N4 N 0.3780(5) 0.7066(12) 0.4699(4) 0.041(3) Uani 1 1 d . . .
C21 C 0.2899(6) 0.3696(16) 0.3037(4) 0.040(3) Uani 1 1 d . . .
C22 C 0.2778(6) 0.3126(17) 0.2643(5) 0.049(3) Uani 1 1 d . . .
C23 C 0.2818(6) 0.1438(16) 0.1962(5) 0.042(3) Uani 1 1 d . . .
C24 C 0.2818(6) 0.1615(15) 0.1118(5) 0.045(3) Uani 1 1 d . . .
H24A H 0.2974 0.2672 0.1195 0.054 Uiso 1 1 calc R . .
H24B H 0.2972 0.1249 0.0866 0.054 Uiso 1 1 calc R . .
C25 C 0.2153(7) 0.169(2) 0.0984(5) 0.063(4) Uani 1 1 d . . .
H25B H 0.2018 0.0799 0.0790 0.076 Uiso 1 1 calc R . .
H25A H 0.2048 0.2648 0.0807 0.076 Uiso 1 1 calc R . .
C26 C 0.2279(6) 0.2054(14) 0.1877(4) 0.037(3) Uani 1 1 d . . .
C27 C 0.2821(6) 0.4889(14) 0.3789(4) 0.041(3) Uani 1 1 d . . .
C28 C 0.3342(6) 0.4179(16) 0.3854(4) 0.044(3) Uani 1 1 d . . .
C29 C 0.1952(5) 0.4754(16) 0.4262(4) 0.043(3) Uani 1 1 d . . .
H29B H 0.1694 0.5401 0.4399 0.051 Uiso 1 1 calc R . .
H29A H 0.1720 0.4406 0.3974 0.051 Uiso 1 1 calc R . .
C30 C 0.2131(6) 0.3358(16) 0.4541(4) 0.043(3) Uani 1 1 d . . .
C31 C 0.1748(6) 0.2107(16) 0.4539(5) 0.047(3) Uani 1 1 d . . .
H31A H 0.1373 0.2123 0.4346 0.056 Uiso 1 1 calc R . .
C32 C 0.1903(7) 0.0889(17) 0.4807(5) 0.051(4) Uani 1 1 d . . .
H32A H 0.1637 0.0057 0.4804 0.062 Uiso 1 1 calc R . .
C33 C 0.2442(7) 0.0834(17) 0.5084(5) 0.051(4) Uani 1 1 d . . .
H33A H 0.2550 -0.0014 0.5279 0.061 Uiso 1 1 calc R . .
C34 C 0.2833(6) 0.2060(15) 0.5073(4) 0.039(3) Uani 1 1 d . . .
H34A H 0.3214 0.2016 0.5256 0.047 Uiso 1 1 calc R . .
C35 C 0.4370(5) 0.5176(15) 0.4406(4) 0.039(3) Uani 1 1 d . . .
H35B H 0.4714 0.4799 0.4625 0.047 Uiso 1 1 calc R . .
H35A H 0.4479 0.5203 0.4119 0.047 Uiso 1 1 calc R . .
C36 C 0.4236(7) 0.6788(19) 0.4525(5) 0.058(4) Uani 1 1 d . . .
C37 C 0.4585(8) 0.8023(19) 0.4437(7) 0.073(5) Uani 1 1 d . . .
H37A H 0.4893 0.7829 0.4292 0.088 Uiso 1 1 calc R . .
C38 C 0.4482(12) 0.9493(19) 0.4559(9) 0.112(10) Uani 1 1 d . . .
H38A H 0.4725 1.0329 0.4511 0.135 Uiso 1 1 calc R . .
C39 C 0.4027(12) 0.974(2) 0.4750(9) 0.107(9) Uani 1 1 d . . .
H39A H 0.3962 1.0756 0.4851 0.129 Uiso 1 1 calc R . .
C40 C 0.3659(8) 0.8553(16) 0.4797(6) 0.060(4) Uani 1 1 d . . .
H40A H 0.3316 0.8768 0.4900 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.4025(2) 0.4799(5) 0.08861(16) 0.0764(13) Uani 1 1 d . . .
Cl2 Cl 0.4932(2) 0.7081(6) 0.11970(18) 0.0841(14) Uani 1 1 d . . .
C41 C 0.4167(8) 0.683(2) 0.0957(7) 0.077(6) Uani 1 1 d . . .
H41A H 0.3929 0.7279 0.1150 0.092 Uiso 1 1 calc R . .
H41B H 0.4063 0.7367 0.0671 0.092 Uiso 1 1 calc R . .
Cl3 Cl 0.2638(5) 1.0601(11) 0.3873(4) 0.167(4) Uani 1 1 d . . .
Cl4 Cl 0.3596(6) 0.8859(17) 0.3686(4) 0.228(6) Uani 1 1 d . . .
C42 C 0.2865(16) 0.956(4) 0.3441(14) 0.177(16) Uani 1 1 d . . .
H42A H 0.2872 1.0259 0.3191 0.212 Uiso 1 1 calc R . .
H42B H 0.2597 0.8683 0.3337 0.212 Uiso 1 1 calc R . .
Cl5 Cl 0.1443(6) 0.9848(14) 0.3013(4) 0.200(5) Uani 1 1 d D . .
Cl6 Cl 0.1129(5) 0.7365(12) 0.3499(4) 0.181(4) Uani 1 1 d D . .
C43 C 0.152(2) 0.921(4) 0.3576(8) 0.123(14) Uiso 0.50 1 d PD A 1
H43A H 0.1341 0.9957 0.3747 0.148 Uiso 0.50 1 calc PR A 1
H43B H 0.1939 0.9065 0.3723 0.148 Uiso 0.50 1 calc PR A 1
C43A C 0.120(3) 0.942(3) 0.3497(13) 0.123(14) Uiso 0.50 1 d PD A 2
H43A H 0.1481 0.9782 0.3759 0.148 Uiso 0.50 1 calc PR A 2
H43B H 0.0814 0.9921 0.3490 0.148 Uiso 0.50 1 calc PR A 2
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N2 Co1 N1 158.7(4) . . ?
N2 Co1 Br2 99.4(3) . . ?
N1 Co1 Br2 94.4(3) . . ?
N2 Co1 S8 79.3(3) . . ?
N1 Co1 S8 85.1(3) . . ?
Br2 Co1 S8 173.25(11) . . ?
N2 Co1 Br1 93.4(3) . . ?
N1 Co1 Br1 99.8(3) . . ?
Br2 Co1 Br1 101.28(7) . . ?
S8 Co1 Br1 85.43(9) . . ?
N2 Co1 S7 84.6(3) . . ?
N1 Co1 S7 79.6(3) . . ?
Br2 Co1 S7 88.42(9) . . ?
S8 Co1 S7 84.87(11) . . ?
Br1 Co1 S7 170.30(10) . . ?
C8 S1 C1 94.5(6) . . ?
C1 S2 C7 94.3(6) . . ?
C6 S3 C2 94.7(7) . . ?
C2 S4 C3 94.8(6) . . ?
C3 S5 C4 100.3(7) . . ?
C6 S6 C5 100.7(7) . . ?
C7 S7 C9 105.0(6) . . ?
C7 S7 Co1 100.3(4) . . ?
C9 S7 Co1 96.4(4) . . ?
C8 S8 C15 103.3(6) . . ?
C8 S8 Co1 102.1(4) . . ?
C15 S8 Co1 95.7(4) . . ?
C10 N1 C14 118.1(11) . . ?
C10 N1 Co1 121.7(8) . . ?
C14 N1 Co1 120.2(9) . . ?
C16 N2 C20 117.5(12) . . ?
C16 N2 Co1 121.3(8) . . ?
C20 N2 Co1 121.2(9) . . ?
C2 C1 S2 125.0(11) . . ?
C2 C1 S1 119.8(11) . . ?
S2 C1 S1 115.1(7) . . ?
C1 C2 S3 121.9(11) . . ?
C1 C2 S4 123.8(11) . . ?
S3 C2 S4 114.3(8) . . ?
C6 C3 S5 130.0(12) . . ?
C6 C3 S4 116.2(10) . . ?
S5 C3 S4 113.8(8) . . ?
C5 C4 S5 114.8(11) . . ?
C5 C4 H4A 108.6 . . ?
S5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
S5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 S6 113.6(11) . . ?
C4 C5 H5B 108.8 . . ?
S6 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
S6 C5 H5A 108.8 . . ?
H5B C5 H5A 107.7 . . ?
C3 C6 S3 119.1(11) . . ?
C3 C6 S6 127.6(11) . . ?
S3 C6 S6 113.3(8) . . ?
C8 C7 S7 127.1(11) . . ?
C8 C7 S2 116.4(10) . . ?
S7 C7 S2 116.1(7) . . ?
C7 C8 S1 118.8(10) . . ?
C7 C8 S8 124.3(10) . . ?
S1 C8 S8 116.9(7) . . ?
C10 C9 S7 113.7(9) . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
H9B C9 H9A 107.7 . . ?
N1 C10 C11 122.0(11) . . ?
N1 C10 C9 121.1(11) . . ?
C11 C10 C9 116.8(12) . . ?
C12 C11 C10 118.1(13) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C13 C12 C11 120.3(13) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 118.4(12) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
N1 C14 C13 123.0(13) . . ?
N1 C14 H14A 118.5 . . ?
C13 C14 H14A 118.5 . . ?
C16 C15 S8 112.3(9) . . ?
C16 C15 H15B 109.1 . . ?
S8 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
S8 C15 H15A 109.1 . . ?
H15B C15 H15A 107.9 . . ?
N2 C16 C17 121.7(13) . . ?
N2 C16 C15 118.9(11) . . ?
C17 C16 C15 119.3(13) . . ?
C18 C17 C16 119.4(15) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C19 C18 C17 117.5(15) . . ?
C19 C18 H18A 121.2 . . ?
C17 C18 H18A 121.2 . . ?
C20 C19 C18 120.8(15) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
N2 C20 C19 123.0(15) . . ?
N2 C20 H20A 118.5 . . ?
C19 C20 H20A 118.5 . . ?
N3 Co2 N4 160.1(4) . . ?
N3 Co2 Br3 100.3(3) . . ?
N4 Co2 Br3 93.3(3) . . ?
N3 Co2 Br4 89.8(3) . . ?
N4 Co2 Br4 102.3(3) . . ?
Br3 Co2 Br4 99.51(8) . . ?
N3 Co2 S16 87.1(3) . . ?
N4 Co2 S16 79.2(3) . . ?
Br3 Co2 S16 86.88(10) . . ?
Br4 Co2 S16 173.31(11) . . ?
N3 Co2 S15 79.5(3) . . ?
N4 Co2 S15 84.8(3) . . ?
Br3 Co2 S15 171.35(12) . . ?
Br4 Co2 S15 89.14(10) . . ?
S16 Co2 S15 84.47(12) . . ?
C28 S9 C21 95.0(6) . . ?
C27 S10 C21 94.7(6) . . ?
C26 S11 C22 95.2(7) . . ?
C23 S12 C22 94.8(7) . . ?
C23 S13 C24 97.0(6) . . ?
C26 S14 C25 102.0(7) . . ?
C27 S15 C29 103.5(7) . . ?
C27 S15 Co2 101.1(5) . . ?
C29 S15 Co2 96.4(4) . . ?
C28 S16 C35 102.5(7) . . ?
C28 S16 Co2 102.5(5) . . ?
C35 S16 Co2 97.1(4) . . ?
C34 N3 C30 119.0(11) . . ?
C34 N3 Co2 118.9(8) . . ?
C30 N3 Co2 121.6(9) . . ?
C36 N4 C40 119.4(13) . . ?
C36 N4 Co2 122.2(9) . . ?
C40 N4 Co2 118.2(10) . . ?
C22 C21 S9 123.5(11) . . ?
C22 C21 S10 123.1(11) . . ?
S9 C21 S10 113.2(7) . . ?
C21 C22 S11 125.4(12) . . ?
C21 C22 S12 121.3(11) . . ?
S11 C22 S12 113.3(8) . . ?
C26 C23 S12 117.8(11) . . ?
C26 C23 S13 121.6(10) . . ?
S12 C23 S13 119.5(8) . . ?
C25 C24 S13 112.5(10) . . ?
C25 C24 H24A 109.1 . . ?
S13 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
S13 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 S14 118.8(10) . . ?
C24 C25 H25B 107.6 . . ?
S14 C25 H25B 107.6 . . ?
C24 C25 H25A 107.6 . . ?
S14 C25 H25A 107.6 . . ?
H25B C25 H25A 107.0 . . ?
C23 C26 S14 125.4(10) . . ?
C23 C26 S11 117.3(10) . . ?
S14 C26 S11 117.3(8) . . ?
C28 C27 S15 127.0(11) . . ?
C28 C27 S10 115.9(10) . . ?
S15 C27 S10 116.6(8) . . ?
C27 C28 S9 119.0(10) . . ?
C27 C28 S16 123.6(11) . . ?
S9 C28 S16 117.1(8) . . ?
C30 C29 S15 115.2(9) . . ?
C30 C29 H29B 108.5 . . ?
S15 C29 H29B 108.5 . . ?
C30 C29 H29A 108.5 . . ?
S15 C29 H29A 108.5 . . ?
H29B C29 H29A 107.5 . . ?
N3 C30 C31 119.5(12) . . ?
N3 C30 C29 119.3(12) . . ?
C31 C30 C29 121.2(12) . . ?
C32 C31 C30 120.7(12) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 120.6(14) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 118.4(14) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 120.8 . . ?
N3 C34 C33 121.6(12) . . ?
N3 C34 H34A 119.2 . . ?
C33 C34 H34A 119.2 . . ?
C36 C35 S16 115.0(10) . . ?
C36 C35 H35B 108.5 . . ?
S16 C35 H35B 108.5 . . ?
C36 C35 H35A 108.5 . . ?
S16 C35 H35A 108.5 . . ?
H35B C35 H35A 107.5 . . ?
N4 C36 C37 120.2(14) . . ?
N4 C36 C35 120.3(13) . . ?
C37 C36 C35 119.4(14) . . ?
C38 C37 C36 120.0(17) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 118.8(17) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 120.5(17) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
N4 C40 C39 120.7(17) . . ?
N4 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
Cl1 C41 Cl2 108.1(10) . . ?
Cl1 C41 H41A 110.1 . . ?
Cl2 C41 H41A 110.1 . . ?
Cl1 C41 H41B 110.1 . . ?
Cl2 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
Cl3 C42 Cl4 105(2) . . ?
Cl3 C42 H42A 110.8 . . ?
Cl4 C42 H42A 110.8 . . ?
Cl3 C42 H42B 110.8 . . ?
Cl4 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C43A Cl5 C43 25(3) . . ?
C43A Cl6 C43 25(3) . . ?
Cl5 C43 Cl6 101.1(14) . . ?
Cl5 C43 H43A 111.5 . . ?
Cl6 C43 H43A 111.5 . . ?
Cl5 C43 H43B 111.5 . . ?
Cl6 C43 H43B 111.5 . . ?
H43A C43 H43B 109.4 . . ?
Cl6 C43A Cl5 104.8(15) . . ?
Cl6 C43A H43A 110.8 . . ?
Cl5 C43A H43A 110.8 . . ?
Cl6 C43A H43B 110.8 . . ?
Cl5 C43A H43B 110.8 . . ?
H43A C43A H43B 108.9 . . ?
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
Br1 Co1 2.524(2) . ?
Br2 Co1 2.489(2) . ?
Co1 N2 2.171(10) . ?
Co1 N1 2.172(10) . ?
Co1 S8 2.509(3) . ?
Co1 S7 2.537(4) . ?
S1 C8 1.729(13) . ?
S1 C1 1.772(14) . ?
S2 C1 1.737(14) . ?
S2 C7 1.783(13) . ?
S3 C6 1.735(15) . ?
S3 C2 1.756(15) . ?
S4 C2 1.758(14) . ?
S4 C3 1.764(15) . ?
S5 C3 1.758(13) . ?
S5 C4 1.818(15) . ?
S6 C6 1.773(15) . ?
S6 C5 1.782(18) . ?
S7 C7 1.766(13) . ?
S7 C9 1.835(13) . ?
S8 C8 1.756(13) . ?
S8 C15 1.818(13) . ?
N1 C10 1.326(16) . ?
N1 C14 1.339(16) . ?
N2 C16 1.335(17) . ?
N2 C20 1.342(16) . ?
C1 C2 1.350(19) . ?
C3 C6 1.33(2) . ?
C4 C5 1.52(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C7 C8 1.331(18) . ?
C9 C10 1.500(17) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C11 1.396(18) . ?
C11 C12 1.392(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.33(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(19) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.520(19) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C17 1.402(19) . ?
C17 C18 1.38(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.36(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.35(2) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
Br3 Co2 2.508(2) . ?
Br4 Co2 2.510(2) . ?
Co2 N3 2.125(11) . ?
Co2 N4 2.139(11) . ?
Co2 S16 2.514(4) . ?
Co2 S15 2.527(4) . ?
S9 C28 1.735(14) . ?
S9 C21 1.759(13) . ?
S10 C27 1.772(14) . ?
S10 C21 1.783(14) . ?
S11 C26 1.758(13) . ?
S11 C22 1.759(15) . ?
S12 C23 1.745(14) . ?
S12 C22 1.789(15) . ?
S13 C23 1.746(14) . ?
S13 C24 1.795(14) . ?
S14 C26 1.742(12) . ?
S14 C25 1.817(17) . ?
S15 C27 1.746(14) . ?
S15 C29 1.794(13) . ?
S16 C28 1.765(13) . ?
S16 C35 1.795(13) . ?
N3 C34 1.355(16) . ?
N3 C30 1.371(16) . ?
N4 C36 1.327(19) . ?
N4 C40 1.361(18) . ?
C21 C22 1.300(19) . ?
C23 C26 1.341(18) . ?
C24 C25 1.53(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
C27 C28 1.340(19) . ?
C29 C30 1.491(19) . ?
C29 H29B 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.402(19) . ?
C31 C32 1.34(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.403(19) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.49(2) . ?
C35 H35B 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.41(2) . ?
C37 C38 1.36(2) . ?
C37 H37A 0.9500 . ?
C38 C39 1.35(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.37(2) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
Cl1 C41 1.782(17) . ?
Cl2 C41 1.800(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl3 C42 1.80(4) . ?
Cl4 C42 1.82(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl5 C43A 1.78(2) . ?
Cl5 C43 1.819(19) . ?
Cl6 C43A 1.773(19) . ?
Cl6 C43 1.83(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
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
N2 Co1 S7 C7 -78.7(5) . . . . ?
N1 Co1 S7 C7 86.9(5) . . . . ?
Br2 Co1 S7 C7 -178.3(4) . . . . ?
S8 Co1 S7 C7 1.0(4) . . . . ?
Br1 Co1 S7 C7 -0.3(8) . . . . ?
N2 Co1 S7 C9 174.8(5) . . . . ?
N1 Co1 S7 C9 -19.6(5) . . . . ?
Br2 Co1 S7 C9 75.2(4) . . . . ?
S8 Co1 S7 C9 -105.6(4) . . . . ?
Br1 Co1 S7 C9 -106.8(7) . . . . ?
N2 Co1 S8 C8 79.7(5) . . . . ?
N1 Co1 S8 C8 -85.7(5) . . . . ?
Br2 Co1 S8 C8 0.5(11) . . . . ?
Br1 Co1 S8 C8 174.1(4) . . . . ?
S7 Co1 S8 C8 -5.7(5) . . . . ?
N2 Co1 S8 C15 -25.2(5) . . . . ?
N1 Co1 S8 C15 169.3(5) . . . . ?
Br2 Co1 S8 C15 -104.5(10) . . . . ?
Br1 Co1 S8 C15 69.1(4) . . . . ?
S7 Co1 S8 C15 -110.7(5) . . . . ?
N2 Co1 N1 C10 56.1(15) . . . . ?
Br2 Co1 N1 C10 -74.3(9) . . . . ?
S8 Co1 N1 C10 98.9(9) . . . . ?
Br1 Co1 N1 C10 -176.6(9) . . . . ?
S7 Co1 N1 C10 13.2(9) . . . . ?
N2 Co1 N1 C14 -125.5(12) . . . . ?
Br2 Co1 N1 C14 104.0(9) . . . . ?
S8 Co1 N1 C14 -82.7(9) . . . . ?
Br1 Co1 N1 C14 1.8(9) . . . . ?
S7 Co1 N1 C14 -168.4(9) . . . . ?
N1 Co1 N2 C16 59.8(16) . . . . ?
Br2 Co1 N2 C16 -170.5(9) . . . . ?
S8 Co1 N2 C16 16.2(9) . . . . ?
Br1 Co1 N2 C16 -68.5(10) . . . . ?
S7 Co1 N2 C16 102.0(10) . . . . ?
N1 Co1 N2 C20 -117.5(13) . . . . ?
Br2 Co1 N2 C20 12.2(11) . . . . ?
S8 Co1 N2 C20 -161.1(11) . . . . ?
Br1 Co1 N2 C20 114.2(10) . . . . ?
S7 Co1 N2 C20 -75.3(10) . . . . ?
C7 S2 C1 C2 175.0(13) . . . . ?
C7 S2 C1 S1 -9.0(9) . . . . ?
C8 S1 C1 C2 -176.3(13) . . . . ?
C8 S1 C1 S2 7.4(9) . . . . ?
S2 C1 C2 S3 0(2) . . . . ?
S1 C1 C2 S3 -176.4(8) . . . . ?
S2 C1 C2 S4 178.7(8) . . . . ?
S1 C1 C2 S4 2.8(19) . . . . ?
C6 S3 C2 C1 -172.4(13) . . . . ?
C6 S3 C2 S4 8.3(10) . . . . ?
C3 S4 C2 C1 171.3(14) . . . . ?
C3 S4 C2 S3 -9.4(10) . . . . ?
C4 S5 C3 C6 13.6(17) . . . . ?
C4 S5 C3 S4 -165.6(9) . . . . ?
C2 S4 C3 C6 7.3(13) . . . . ?
C2 S4 C3 S5 -173.3(9) . . . . ?
C3 S5 C4 C5 -45.1(13) . . . . ?
S5 C4 C5 S6 70.3(15) . . . . ?
C6 S6 C5 C4 -51.1(13) . . . . ?
S5 C3 C6 S3 178.1(9) . . . . ?
S4 C3 C6 S3 -2.7(17) . . . . ?
S5 C3 C6 S6 -6(2) . . . . ?
S4 C3 C6 S6 173.7(9) . . . . ?
C2 S3 C6 C3 -3.4(14) . . . . ?
C2 S3 C6 S6 179.7(8) . . . . ?
C5 S6 C6 C3 20.1(16) . . . . ?
C5 S6 C6 S3 -163.4(9) . . . . ?
C9 S7 C7 C8 106.3(12) . . . . ?
Co1 S7 C7 C8 6.8(12) . . . . ?
C9 S7 C7 S2 -81.0(8) . . . . ?
Co1 S7 C7 S2 179.4(6) . . . . ?
C1 S2 C7 C8 7.9(11) . . . . ?
C1 S2 C7 S7 -165.5(8) . . . . ?
S7 C7 C8 S1 168.4(7) . . . . ?
S2 C7 C8 S1 -4.2(15) . . . . ?
S7 C7 C8 S8 -14.5(18) . . . . ?
S2 C7 C8 S8 172.8(7) . . . . ?
C1 S1 C8 C7 -1.8(12) . . . . ?
C1 S1 C8 S8 -179.1(8) . . . . ?
C15 S8 C8 C7 111.4(12) . . . . ?
Co1 S8 C8 C7 12.6(12) . . . . ?
C15 S8 C8 S1 -71.5(9) . . . . ?
Co1 S8 C8 S1 -170.3(6) . . . . ?
C7 S7 C9 C10 -74.8(10) . . . . ?
Co1 S7 C9 C10 27.7(9) . . . . ?
C14 N1 C10 C11 1.8(17) . . . . ?
Co1 N1 C10 C11 -179.8(9) . . . . ?
C14 N1 C10 C9 -176.2(11) . . . . ?
Co1 N1 C10 C9 2.2(15) . . . . ?
S7 C9 C10 N1 -23.8(15) . . . . ?
S7 C9 C10 C11 158.1(9) . . . . ?
N1 C10 C11 C12 -1.6(18) . . . . ?
C9 C10 C11 C12 176.4(11) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C10 N1 C14 C13 -1.5(19) . . . . ?
Co1 N1 C14 C13 -179.9(10) . . . . ?
C12 C13 C14 N1 1(2) . . . . ?
C8 S8 C15 C16 -68.1(10) . . . . ?
Co1 S8 C15 C16 35.8(9) . . . . ?
C20 N2 C16 C17 -3.4(19) . . . . ?
Co1 N2 C16 C17 179.1(10) . . . . ?
C20 N2 C16 C15 -178.9(12) . . . . ?
Co1 N2 C16 C15 3.7(16) . . . . ?
S8 C15 C16 N2 -30.9(15) . . . . ?
S8 C15 C16 C17 153.6(11) . . . . ?
N2 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C18 178.2(13) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C16 N2 C20 C19 2(2) . . . . ?
Co1 N2 C20 C19 179.5(12) . . . . ?
C18 C19 C20 N2 0(3) . . . . ?
N3 Co2 S15 C27 -83.5(5) . . . . ?
N4 Co2 S15 C27 84.1(5) . . . . ?
Br3 Co2 S15 C27 6.4(10) . . . . ?
Br4 Co2 S15 C27 -173.5(5) . . . . ?
S16 Co2 S15 C27 4.5(5) . . . . ?
N3 Co2 S15 C29 21.6(6) . . . . ?
N4 Co2 S15 C29 -170.7(6) . . . . ?
Br3 Co2 S15 C29 111.5(9) . . . . ?
Br4 Co2 S15 C29 -68.3(5) . . . . ?
S16 Co2 S15 C29 109.7(5) . . . . ?
N3 Co2 S16 C28 80.0(6) . . . . ?
N4 Co2 S16 C28 -85.5(6) . . . . ?
Br3 Co2 S16 C28 -179.5(5) . . . . ?
Br4 Co2 S16 C28 17.7(12) . . . . ?
S15 Co2 S16 C28 0.3(5) . . . . ?
N3 Co2 S16 C35 -175.5(5) . . . . ?
N4 Co2 S16 C35 19.0(5) . . . . ?
Br3 Co2 S16 C35 -75.0(5) . . . . ?
Br4 Co2 S16 C35 122.2(10) . . . . ?
S15 Co2 S16 C35 104.8(5) . . . . ?
N4 Co2 N3 C34 130.9(12) . . . . ?
Br3 Co2 N3 C34 -1.6(9) . . . . ?
Br4 Co2 N3 C34 -101.2(9) . . . . ?
S16 Co2 N3 C34 84.7(9) . . . . ?
S15 Co2 N3 C34 169.6(9) . . . . ?
N4 Co2 N3 C30 -56.9(17) . . . . ?
Br3 Co2 N3 C30 170.6(9) . . . . ?
Br4 Co2 N3 C30 71.0(10) . . . . ?
S16 Co2 N3 C30 -103.1(10) . . . . ?
S15 Co2 N3 C30 -18.2(9) . . . . ?
N3 Co2 N4 C36 -63.9(18) . . . . ?
Br3 Co2 N4 C36 69.4(12) . . . . ?
Br4 Co2 N4 C36 169.9(11) . . . . ?
S16 Co2 N4 C36 -16.7(11) . . . . ?
S15 Co2 N4 C36 -102.1(12) . . . . ?
N3 Co2 N4 C40 120.4(14) . . . . ?
Br3 Co2 N4 C40 -106.2(11) . . . . ?
Br4 Co2 N4 C40 -5.7(12) . . . . ?
S16 Co2 N4 C40 167.6(12) . . . . ?
S15 Co2 N4 C40 82.3(11) . . . . ?
C28 S9 C21 C22 -169.9(14) . . . . ?
C28 S9 C21 S10 14.2(9) . . . . ?
C27 S10 C21 C22 170.3(13) . . . . ?
C27 S10 C21 S9 -13.7(9) . . . . ?
S9 C21 C22 S11 -178.5(8) . . . . ?
S10 C21 C22 S11 -3(2) . . . . ?
S9 C21 C22 S12 -2(2) . . . . ?
S10 C21 C22 S12 173.4(8) . . . . ?
C26 S11 C22 C21 -171.5(14) . . . . ?
C26 S11 C22 S12 11.9(9) . . . . ?
C23 S12 C22 C21 170.9(13) . . . . ?
C23 S12 C22 S11 -12.3(9) . . . . ?
C22 S12 C23 C26 8.2(12) . . . . ?
C22 S12 C23 S13 177.0(9) . . . . ?
C24 S13 C23 C26 45.3(13) . . . . ?
C24 S13 C23 S12 -123.1(9) . . . . ?
C23 S13 C24 C25 -66.6(11) . . . . ?
S13 C24 C25 S14 38.8(16) . . . . ?
C26 S14 C25 C24 13.1(15) . . . . ?
S12 C23 C26 S14 175.9(7) . . . . ?
S13 C23 C26 S14 7.3(18) . . . . ?
S12 C23 C26 S11 -1.1(15) . . . . ?
S13 C23 C26 S11 -169.6(7) . . . . ?
C25 S14 C26 C23 -40.2(14) . . . . ?
C25 S14 C26 S11 136.8(9) . . . . ?
C22 S11 C26 C23 -6.8(12) . . . . ?
C22 S11 C26 S14 176.0(8) . . . . ?
C29 S15 C27 C28 -111.5(13) . . . . ?
Co2 S15 C27 C28 -12.0(13) . . . . ?
C29 S15 C27 S10 76.4(8) . . . . ?
Co2 S15 C27 S10 175.8(6) . . . . ?
C21 S10 C27 C28 7.7(12) . . . . ?
C21 S10 C27 S15 -179.2(8) . . . . ?
S15 C27 C28 S9 -171.0(8) . . . . ?
S10 C27 C28 S9 1.2(16) . . . . ?
S15 C27 C28 S16 14.7(19) . . . . ?
S10 C27 C28 S16 -173.1(8) . . . . ?
C21 S9 C28 C27 -9.5(13) . . . . ?
C21 S9 C28 S16 165.1(8) . . . . ?
C35 S16 C28 C27 -107.9(13) . . . . ?
Co2 S16 C28 C27 -7.6(13) . . . . ?
C35 S16 C28 S9 77.7(9) . . . . ?
Co2 S16 C28 S9 178.0(7) . . . . ?
C27 S15 C29 C30 75.8(11) . . . . ?
Co2 S15 C29 C30 -27.3(11) . . . . ?
C34 N3 C30 C31 -2.0(19) . . . . ?
Co2 N3 C30 C31 -174.2(10) . . . . ?
C34 N3 C30 C29 177.4(11) . . . . ?
Co2 N3 C30 C29 5.3(16) . . . . ?
S15 C29 C30 N3 19.0(17) . . . . ?
S15 C29 C30 C31 -161.5(11) . . . . ?
N3 C30 C31 C32 3(2) . . . . ?
C29 C30 C31 C32 -176.8(14) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C30 N3 C34 C33 -0.4(18) . . . . ?
Co2 N3 C34 C33 172.0(10) . . . . ?
C32 C33 C34 N3 2(2) . . . . ?
C28 S16 C35 C36 80.8(12) . . . . ?
Co2 S16 C35 C36 -23.7(11) . . . . ?
C40 N4 C36 C37 -1(2) . . . . ?
Co2 N4 C36 C37 -176.7(13) . . . . ?
C40 N4 C36 C35 -178.7(14) . . . . ?
Co2 N4 C36 C35 6(2) . . . . ?
S16 C35 C36 N4 15.9(19) . . . . ?
S16 C35 C36 C37 -161.8(14) . . . . ?
N4 C36 C37 C38 5(3) . . . . ?
C35 C36 C37 C38 -177(2) . . . . ?
C36 C37 C38 C39 -2(4) . . . . ?
C37 C38 C39 C40 -4(4) . . . . ?
C36 N4 C40 C39 -5(3) . . . . ?
Co2 N4 C40 C39 170.8(17) . . . . ?
C38 C39 C40 N4 7(4) . . . . ?
C43A Cl5 C43 Cl6 69(2) . . . . ?
C43A Cl6 C43 Cl5 -70(2) . . . . ?
C43 Cl6 C43A Cl5 78(3) . . . . ?
C43 Cl5 C43A Cl6 -79(3) . . . . ?
