#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:25:51 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561478.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_1561478
loop_
_publ_author_name
'SHINDE, Naho'
'HANDA, Ryunosuke'
'FURUTACHI, Hideki'
'SAKATA, Yoko'
'AKINE, Shigehisa'
'FUJINAMI, Shuhei'
'SUZUKI, Masatatsu'
_publ_section_title
;
 Synthesis and Crystal Structure of (μ-Acetato)bis(μ-Alkoxo)dicobalt(II,
 III) Complex with an Unsymmetric Dinucleating Ligand
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              13
_journal_page_last               14
_journal_paper_doi               10.2116/xraystruct.37.13
_journal_volume                  37
_journal_year                    2021
_chemical_formula_moiety         C32.25H40.75Cl2Co2N6.25O12.75
_chemical_formula_sum            'C32.25 H40.75 Cl2 Co2 N6.25 O12.75'
_chemical_formula_weight         908.72
_chemical_name_common
(C28H31N6O)Co2(CH3CO2)(MeO)(ClO4)2(MeOH)0.75(MeCN)0.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.8116(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4372(4)
_cell_length_b                   27.8578(10)
_cell_length_c                   13.5496(5)
_cell_measurement_reflns_used    71351
_cell_measurement_temperature    90
_cell_measurement_theta_max      66.902
_cell_measurement_theta_min      3.173
_cell_volume                     3841.6(2)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            71351
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.902
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         3.173
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    8.659
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0398
_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)+(0.0501P)²+4.7096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6620
_reflns_number_total             6799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            37_13_1.txt
_cod_data_source_block           handa015
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561478
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.449
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.01786(4) 0.14043(2) 0.69843(3) 0.02819(12) Uani 1 1 d . . . . .
Co2 Co 0.21864(4) 0.10581(2) 0.84897(3) 0.02573(11) Uani 1 1 d . . . . .
O1 O 0.11183(16) 0.16210(6) 0.82407(14) 0.0295(4) Uani 1 1 d . . . . .
O2 O -0.09262(17) 0.08211(6) 0.76092(14) 0.0328(4) Uani 1 1 d . . . . .
O3 O 0.09062(16) 0.06006(6) 0.87173(14) 0.0313(4) Uani 1 1 d . . . . .
N1 N -0.0051(2) 0.20405(8) 0.60453(17) 0.0329(5) Uani 1 1 d . . . . .
N2 N -0.0980(3) 0.11656(9) 0.55293(18) 0.0449(6) Uani 1 1 d . . . . .
N3 N -0.1640(2) 0.18360(7) 0.73358(16) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.3709(2) 0.14649(7) 0.84306(17) 0.0298(5) Uani 1 1 d . . . . .
N5 N 0.3488(2) 0.05447(8) 0.85618(18) 0.0345(5) Uani 1 1 d . . . . .
N6 N 0.26202(19) 0.12012(7) 0.99344(17) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.0202(4) 0.18486(11) 0.5090(2) 0.0464(8) Uani 1 1 d . . . . .
H1 H 0.1137 0.1755 0.5189 0.056 Uiso 1 1 calc R U . . .
H2 H 0.0014 0.2098 0.4558 0.056 Uiso 1 1 calc R U . . .
C2 C -0.0660(4) 0.14191(12) 0.4770(2) 0.0511(8) Uani 1 1 d . . . . .
C3 C -0.1113(6) 0.12821(15) 0.3769(3) 0.0785(14) Uani 1 1 d . . . . .
H3 H -0.0888 0.1464 0.3240 0.094 Uiso 1 1 calc R U . . .
C4 C -0.1888(7) 0.08818(17) 0.3551(3) 0.101(2) Uani 1 1 d . . . . .
H4 H -0.2187 0.0781 0.2869 0.121 Uiso 1 1 calc R U . . .
C5 C -0.2233(6) 0.06260(15) 0.4323(3) 0.0875(16) Uani 1 1 d . . . . .
H5 H -0.2792 0.0354 0.4184 0.105 Uiso 1 1 calc R U . . .
C6 C -0.1743(4) 0.07767(13) 0.5300(3) 0.0617(10) Uani 1 1 d . . . . .
H6 H -0.1956 0.0597 0.5837 0.074 Uiso 1 1 calc R U . . .
C7 C -0.1400(3) 0.22488(10) 0.5844(2) 0.0325(6) Uani 1 1 d . . . . .
H7 H -0.1985 0.2063 0.5302 0.039 Uiso 1 1 calc R U . . .
H8 H -0.1374 0.2584 0.5609 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1937(2) 0.22378(9) 0.67812(19) 0.0284(5) Uani 1 1 d . . . . .
C9 C -0.2672(2) 0.26041(10) 0.7058(2) 0.0334(6) Uani 1 1 d . . . . .
H9 H -0.2864 0.2883 0.6649 0.040 Uiso 1 1 calc R U . . .
C10 C -0.3125(3) 0.25597(10) 0.7937(2) 0.0366(6) Uani 1 1 d . . . . .
H10 H -0.3635 0.2807 0.8142 0.044 Uiso 1 1 calc R U . . .
C11 C -0.2823(2) 0.21479(10) 0.8513(2) 0.0338(6) Uani 1 1 d . . . . .
H11 H -0.3123 0.2109 0.9120 0.041 Uiso 1 1 calc R U . . .
C12 C -0.2079(2) 0.17946(9) 0.8194(2) 0.0305(5) Uani 1 1 d . . . . .
H12 H -0.1871 0.1513 0.8593 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0935(3) 0.24148(10) 0.6495(2) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.0629 0.2730 0.6194 0.046 Uiso 1 1 calc R U . . .
H14 H 0.1778 0.2341 0.6307 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1181(3) 0.24561(9) 0.7642(2) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.0320 0.2492 0.7828 0.042 Uiso 1 1 calc R U . . .
H16 H 0.1683 0.2755 0.7848 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1916(2) 0.20422(9) 0.8263(2) 0.0305(5) Uani 1 1 d . . . . .
H17 H 0.2200 0.2151 0.8982 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3140(3) 0.19078(9) 0.7885(2) 0.0333(6) Uani 1 1 d . . . . .
H18 H 0.2907 0.1848 0.7147 0.040 Uiso 1 1 calc R U . . .
H19 H 0.3788 0.2173 0.8020 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4508(3) 0.11878(10) 0.7844(2) 0.0372(6) Uani 1 1 d . . . . .
H20 H 0.5410 0.1319 0.7964 0.045 Uiso 1 1 calc R U . . .
H21 H 0.4108 0.1208 0.7111 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4541(3) 0.06751(10) 0.8196(2) 0.0367(6) Uani 1 1 d . . . . .
C19 C 0.5518(3) 0.03537(11) 0.8115(3) 0.0479(8) Uani 1 1 d . . . . .
H22 H 0.6255 0.0453 0.7863 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5399(3) -0.01164(11) 0.8409(3) 0.0566(9) Uani 1 1 d . . . . .
H23 H 0.6047 -0.0347 0.8345 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4330(3) -0.02508(11) 0.8799(3) 0.0538(9) Uani 1 1 d . . . . .
H24 H 0.4248 -0.0571 0.9016 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3388(3) 0.00882(10) 0.8866(3) 0.0430(7) Uani 1 1 d . . . . .
H25 H 0.2654 -0.0002 0.9132 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4485(2) 0.15651(10) 0.9472(2) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.4758 0.1906 0.9520 0.040 Uiso 1 1 calc R U . . .
H27 H 0.5289 0.1365 0.9607 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3716(2) 0.14629(9) 1.0256(2) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.4102(3) 0.16126(10) 1.1254(2) 0.0378(6) Uani 1 1 d . . . . .
H28 H 0.4883 0.1795 1.1469 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3340(3) 0.14943(11) 1.1932(2) 0.0405(7) Uani 1 1 d . . . . .
H29 H 0.3599 0.1589 1.2622 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2195(3) 0.12365(10) 1.1592(2) 0.0375(6) Uani 1 1 d . . . . .
H30 H 0.1646 0.1157 1.2041 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1859(2) 0.10962(9) 1.0596(2) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.1070 0.0920 1.0364 0.037 Uiso 1 1 calc R U . . .
C29 C -0.0294(2) 0.05451(9) 0.8273(2) 0.0301(5) Uani 1 1 d . . . . .
C30 C -0.0978(3) 0.01175(10) 0.8590(3) 0.0405(7) Uani 1 1 d . . . . .
H32 H -0.0360 -0.0062 0.9110 0.061 Uiso 1 1 calc R U . . .
H33 H -0.1722 0.0225 0.8865 0.061 Uiso 1 1 calc R U . . .
H34 H -0.1297 -0.0090 0.8003 0.061 Uiso 1 1 calc R U . . .
O4 O 0.1633(2) 0.10137(7) 0.70545(15) 0.0404(5) Uani 1 1 d . . . . .
C31 C 0.1646(3) 0.05713(12) 0.6568(3) 0.0516(8) Uani 1 1 d . . . . .
H35 H 0.1333 0.0614 0.5836 0.077 Uiso 1 1 calc R U . . .
H36 H 0.2545 0.0445 0.6710 0.077 Uiso 1 1 calc R U . . .
H37 H 0.1071 0.0345 0.6816 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl -0.18404(6) 0.11501(2) 1.07557(5) 0.03286(15) Uani 1 1 d . . . . .
O5 O -0.1061(2) 0.15573(7) 1.06173(18) 0.0473(5) Uani 1 1 d . . . . .
O6 O -0.1041(2) 0.07964(8) 1.1355(2) 0.0598(7) Uani 1 1 d . . . . .
O7 O -0.2464(3) 0.09502(9) 0.97803(17) 0.0550(6) Uani 1 1 d . . . . .
O8 O -0.28759(19) 0.12967(7) 1.12369(16) 0.0420(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4410(2) 0.19438(7) 0.50822(16) 0.0377(4) Uani 0.841(5) 1 d D U P A 1
O9 O 0.3922(4) 0.22971(14) 0.5678(3) 0.0786(11) Uani 0.841(5) 1 d D U P A 1
O10 O 0.3312(3) 0.17030(16) 0.4469(3) 0.0831(12) Uani 0.841(5) 1 d D U P A 1
O11 O 0.5249(4) 0.16151(16) 0.5717(3) 0.0917(13) Uani 0.841(5) 1 d D U P A 1
O12 O 0.5122(4) 0.21859(15) 0.4460(4) 0.0919(15) Uani 0.841(5) 1 d D U P A 1
Cl3 Cl 0.4676(13) 0.1944(5) 0.4938(10) 0.059(4) Uani 0.159(5) 1 d D U P A 2
O13 O 0.3493(19) 0.2015(9) 0.4227(19) 0.128(8) Uani 0.159(5) 1 d D U P A 2
O14 O 0.546(2) 0.1601(6) 0.4570(19) 0.114(7) Uani 0.159(5) 1 d D U P A 2
O15 O 0.5379(16) 0.2388(5) 0.5086(16) 0.071(5) Uani 0.159(5) 1 d D U P A 2
O16 O 0.444(3) 0.1794(9) 0.5878(16) 0.144(9) Uani 0.159(5) 1 d D U P A 2
O17 O 0.4500(12) 0.0582(3) 0.5242(7) 0.128(3) Uani 0.484(3) 1 d D U P B 1
H38 H 0.4704 0.0871 0.5359 0.191 Uiso 0.484(3) 1 calc R U P B 1
C32 C 0.3819(16) 0.0535(5) 0.4280(12) 0.118(4) Uani 0.484(3) 1 d D U P B 1
H39 H 0.3603 0.0196 0.4138 0.178 Uiso 0.484(3) 1 calc R U P B 1
H40 H 0.4351 0.0652 0.3818 0.178 Uiso 0.484(3) 1 calc R U P B 1
H41 H 0.3006 0.0722 0.4183 0.178 Uiso 0.484(3) 1 calc R U P B 1
O18 O 0.287(2) 0.0522(11) 0.405(2) 0.167(9) Uani 0.266(3) 1 d D U P C 2
H42 H 0.3106 0.0808 0.4186 0.251 Uiso 0.266(3) 1 calc R U P C 2
C33 C 0.152(2) 0.0505(7) 0.3740(14) 0.099(5) Uani 0.266(3) 1 d D U P C 2
H43 H 0.1237 0.0172 0.3589 0.148 Uiso 0.266(3) 1 calc R U P C 2
H44 H 0.1235 0.0702 0.3131 0.148 Uiso 0.266(3) 1 calc R U P C 2
H45 H 0.1115 0.0628 0.4279 0.148 Uiso 0.266(3) 1 calc R U P C 2
N7 N 0.2662(16) 0.0254(5) 0.3478(11) 0.078(4) Uani 0.2500(1) 1 d D U P D -3
C34 C 0.3560(16) 0.0126(5) 0.4002(11) 0.083(5) Uani 0.2500(1) 1 d D U P D -3
C35 C 0.476(3) -0.0042(12) 0.470(2) 0.184(13) Uani 0.2500(1) 1 d D U P D -3
H46 H 0.4569 -0.0342 0.5022 0.276 Uiso 0.2500(1) 1 calc R U P D -3
H47 H 0.5054 0.0202 0.5223 0.276 Uiso 0.2500(1) 1 calc R U P D -3
H48 H 0.5444 -0.0099 0.4327 0.276 Uiso 0.2500(1) 1 calc R U P D -3
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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 O2 97.66(7) . . ?
O1 Co1 N2 162.16(10) . . ?
O2 Co1 N2 91.62(9) . . ?
O1 Co1 N3 91.29(8) . . ?
O2 Co1 N3 89.89(8) . . ?
N2 Co1 N3 103.99(10) . . ?
O1 Co1 O4 72.40(7) . . ?
O2 Co1 O4 89.55(7) . . ?
N2 Co1 O4 92.56(10) . . ?
N3 Co1 O4 163.44(8) . . ?
O1 Co1 N1 97.54(8) . . ?
O2 Co1 N1 161.30(8) . . ?
N2 Co1 N1 76.83(9) . . ?
N3 Co1 N1 78.95(8) . . ?
O4 Co1 N1 105.40(8) . . ?
O1 Co1 Co2 39.08(5) . . ?
O2 Co1 Co2 78.25(5) . . ?
N2 Co1 Co2 130.01(8) . . ?
N3 Co1 Co2 124.51(6) . . ?
O4 Co1 Co2 39.44(5) . . ?
N1 Co1 Co2 120.44(6) . . ?
O4 Co2 O1 80.79(8) . . ?
O4 Co2 O3 93.23(8) . . ?
O1 Co2 O3 100.00(7) . . ?
O4 Co2 N6 171.07(9) . . ?
O1 Co2 N6 90.35(8) . . ?
O3 Co2 N6 89.39(8) . . ?
O4 Co2 N5 93.07(9) . . ?
O1 Co2 N5 168.16(9) . . ?
O3 Co2 N5 90.40(8) . . ?
N6 Co2 N5 95.45(9) . . ?
O4 Co2 N4 93.49(9) . . ?
O1 Co2 N4 88.00(8) . . ?
O3 Co2 N4 170.29(8) . . ?
N6 Co2 N4 85.03(9) . . ?
N5 Co2 N4 82.25(9) . . ?
O4 Co2 Co1 46.18(6) . . ?
O1 Co2 Co1 41.76(5) . . ?
O3 Co2 Co1 79.93(5) . . ?
N6 Co2 Co1 126.25(6) . . ?
N5 Co2 Co1 136.64(7) . . ?
N4 Co2 Co1 109.78(6) . . ?
C15 O1 Co2 110.75(14) . . ?
C15 O1 Co1 122.65(15) . . ?
Co2 O1 Co1 99.17(8) . . ?
C29 O2 Co1 126.19(16) . . ?
C29 O3 Co2 130.63(17) . . ?
C1 N1 C7 109.0(2) . . ?
C1 N1 C13 111.6(2) . . ?
C7 N1 C13 109.8(2) . . ?
C1 N1 Co1 105.09(17) . . ?
C7 N1 Co1 104.07(15) . . ?
C13 N1 Co1 116.71(16) . . ?
C6 N2 C2 118.8(3) . . ?
C6 N2 Co1 125.0(2) . . ?
C2 N2 Co1 116.2(2) . . ?
C8 N3 C12 118.2(2) . . ?
C8 N3 Co1 116.31(17) . . ?
C12 N3 Co1 123.79(17) . . ?
C17 N4 C23 110.6(2) . . ?
C17 N4 C16 111.9(2) . . ?
C23 N4 C16 112.8(2) . . ?
C17 N4 Co2 106.02(16) . . ?
C23 N4 Co2 110.08(16) . . ?
C16 N4 Co2 105.06(15) . . ?
C22 N5 C18 119.3(2) . . ?
C22 N5 Co2 127.2(2) . . ?
C18 N5 Co2 113.36(18) . . ?
C24 N6 C28 118.9(2) . . ?
C24 N6 Co2 115.32(18) . . ?
C28 N6 Co2 125.47(18) . . ?
N1 C1 C2 109.2(2) . . ?
N1 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
N1 C1 H2 109.8 . . ?
C2 C1 H2 109.8 . . ?
H1 C1 H2 108.3 . . ?
N2 C2 C3 120.9(4) . . ?
N2 C2 C1 115.5(3) . . ?
C3 C2 C1 123.6(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N2 C6 C5 123.1(4) . . ?
N2 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N1 C7 C8 110.6(2) . . ?
N1 C7 H7 109.5 . . ?
C8 C7 H7 109.5 . . ?
N1 C7 H8 109.5 . . ?
C8 C7 H8 109.5 . . ?
H7 C7 H8 108.1 . . ?
N3 C8 C9 122.5(2) . . ?
N3 C8 C7 114.0(2) . . ?
C9 C8 C7 123.4(2) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N3 C12 C11 122.1(2) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N1 C13 C14 114.4(2) . . ?
N1 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
N1 C13 H14 108.7 . . ?
C14 C13 H14 108.7 . . ?
H13 C13 H14 107.6 . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 H15 108.0 . . ?
C15 C14 H15 108.0 . . ?
C13 C14 H16 108.0 . . ?
C15 C14 H16 108.0 . . ?
H15 C14 H16 107.3 . . ?
O1 C15 C16 108.5(2) . . ?
O1 C15 C14 112.8(2) . . ?
C16 C15 C14 110.9(2) . . ?
O1 C15 H17 108.2 . . ?
C16 C15 H17 108.2 . . ?
C14 C15 H17 108.2 . . ?
N4 C16 C15 107.9(2) . . ?
N4 C16 H18 110.1 . . ?
C15 C16 H18 110.1 . . ?
N4 C16 H19 110.1 . . ?
C15 C16 H19 110.1 . . ?
H18 C16 H19 108.4 . . ?
N4 C17 C18 107.4(2) . . ?
N4 C17 H20 110.2 . . ?
C18 C17 H20 110.2 . . ?
N4 C17 H21 110.2 . . ?
C18 C17 H21 110.2 . . ?
H20 C17 H21 108.5 . . ?
N5 C18 C19 122.0(3) . . ?
N5 C18 C17 114.1(2) . . ?
C19 C18 C17 123.9(3) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H22 120.7 . . ?
C20 C19 H22 120.7 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H23 120.1 . . ?
C21 C20 H23 120.1 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H24 120.5 . . ?
C20 C21 H24 120.5 . . ?
N5 C22 C21 121.4(3) . . ?
N5 C22 H25 119.3 . . ?
C21 C22 H25 119.3 . . ?
N4 C23 C24 111.9(2) . . ?
N4 C23 H26 109.2 . . ?
C24 C23 H26 109.2 . . ?
N4 C23 H27 109.2 . . ?
C24 C23 H27 109.2 . . ?
H26 C23 H27 107.9 . . ?
N6 C24 C25 121.4(3) . . ?
N6 C24 C23 115.2(2) . . ?
C25 C24 C23 123.4(2) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H28 120.3 . . ?
C24 C25 H28 120.3 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H29 120.5 . . ?
C27 C26 H29 120.5 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H30 120.4 . . ?
C26 C27 H30 120.4 . . ?
N6 C28 C27 122.0(2) . . ?
N6 C28 H31 119.0 . . ?
C27 C28 H31 119.0 . . ?
O2 C29 O3 124.8(2) . . ?
O2 C29 C30 119.0(2) . . ?
O3 C29 C30 116.2(2) . . ?
C29 C30 H32 109.5 . . ?
C29 C30 H33 109.5 . . ?
H32 C30 H33 109.5 . . ?
C29 C30 H34 109.5 . . ?
H32 C30 H34 109.5 . . ?
H33 C30 H34 109.5 . . ?
C31 O4 Co2 120.4(2) . . ?
C31 O4 Co1 121.48(19) . . ?
Co2 O4 Co1 94.39(8) . . ?
O4 C31 H35 109.5 . . ?
O4 C31 H36 109.5 . . ?
H35 C31 H36 109.5 . . ?
O4 C31 H37 109.5 . . ?
H35 C31 H37 109.5 . . ?
H36 C31 H37 109.5 . . ?
O6 Cl1 O5 110.17(14) . . ?
O6 Cl1 O8 109.99(14) . . ?
O5 Cl1 O8 109.86(13) . . ?
O6 Cl1 O7 110.03(16) . . ?
O5 Cl1 O7 109.78(14) . . ?
O8 Cl1 O7 106.95(14) . . ?
O12 Cl2 O11 109.5(3) . . ?
O12 Cl2 O10 109.8(3) . . ?
O11 Cl2 O10 111.0(3) . . ?
O12 Cl2 O9 107.9(3) . . ?
O11 Cl2 O9 110.5(3) . . ?
O10 Cl2 O9 108.1(3) . . ?
O13 Cl3 O16 110.8(12) . . ?
O13 Cl3 O14 110.0(12) . . ?
O16 Cl3 O14 110.4(12) . . ?
O13 Cl3 O15 108.7(12) . . ?
O16 Cl3 O15 108.5(12) . . ?
O14 Cl3 O15 108.3(11) . . ?
C32 O17 H38 109.5 . . ?
O17 C32 H39 109.5 . . ?
O17 C32 H40 109.5 . . ?
H39 C32 H40 109.5 . . ?
O17 C32 H41 109.5 . . ?
H39 C32 H41 109.5 . . ?
H40 C32 H41 109.5 . . ?
C33 O18 H42 109.5 . . ?
O18 C33 H43 109.5 . . ?
O18 C33 H44 109.5 . . ?
H43 C33 H44 109.5 . . ?
O18 C33 H45 109.5 . . ?
H43 C33 H45 109.5 . . ?
H44 C33 H45 109.5 . . ?
N7 C34 C35 179.8(6) . . ?
C34 C35 H46 109.5 . . ?
C34 C35 H47 109.5 . . ?
H46 C35 H47 109.5 . . ?
C34 C35 H48 109.5 . . ?
H46 C35 H48 109.5 . . ?
H47 C35 H48 109.5 . . ?
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 2.0182(18) . ?
Co1 O2 2.0636(19) . ?
Co1 N2 2.073(3) . ?
Co1 N3 2.079(2) . ?
Co1 O4 2.165(2) . ?
Co1 N1 2.203(2) . ?
Co1 Co2 2.9918(5) . ?
Co2 O4 1.906(2) . ?
Co2 O1 1.9102(17) . ?
Co2 O3 1.9202(18) . ?
Co2 N6 1.950(2) . ?
Co2 N5 1.960(2) . ?
Co2 N4 1.968(2) . ?
O1 C15 1.435(3) . ?
O2 C29 1.253(3) . ?
O3 C29 1.274(3) . ?
N1 C1 1.477(4) . ?
N1 C7 1.492(3) . ?
N1 C13 1.496(4) . ?
N2 C6 1.340(5) . ?
N2 C2 1.349(4) . ?
N3 C8 1.346(3) . ?
N3 C12 1.346(3) . ?
N4 C17 1.489(3) . ?
N4 C23 1.490(4) . ?
N4 C16 1.492(3) . ?
N5 C22 1.348(4) . ?
N5 C18 1.352(4) . ?
N6 C24 1.345(3) . ?
N6 C28 1.355(3) . ?
C1 C2 1.502(5) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.387(5) . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.497(4) . ?
C7 H7 0.9900 . ?
C7 H8 0.9900 . ?
C8 C9 1.377(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.522(4) . ?
C13 H13 0.9900 . ?
C13 H14 0.9900 . ?
C14 C15 1.529(4) . ?
C14 H15 0.9900 . ?
C14 H16 0.9900 . ?
C15 C16 1.525(3) . ?
C15 H17 1.0000 . ?
C16 H18 0.9900 . ?
C16 H19 0.9900 . ?
C17 C18 1.504(4) . ?
C17 H20 0.9900 . ?
C17 H21 0.9900 . ?
C18 C19 1.379(4) . ?
C19 C20 1.382(5) . ?
C19 H22 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H23 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H24 0.9500 . ?
C22 H25 0.9500 . ?
C23 C24 1.493(4) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C24 C25 1.387(4) . ?
C25 C26 1.382(4) . ?
C25 H28 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H29 0.9500 . ?
C27 C28 1.373(4) . ?
C27 H30 0.9500 . ?
C28 H31 0.9500 . ?
C29 C30 1.500(4) . ?
C30 H32 0.9800 . ?
C30 H33 0.9800 . ?
C30 H34 0.9800 . ?
O4 C31 1.399(4) . ?
C31 H35 0.9800 . ?
C31 H36 0.9800 . ?
C31 H37 0.9800 . ?
Cl1 O6 1.424(2) . ?
Cl1 O5 1.432(2) . ?
Cl1 O8 1.440(2) . ?
Cl1 O7 1.449(2) . ?
Cl2 O12 1.413(3) . ?
Cl2 O11 1.418(4) . ?
Cl2 O10 1.425(4) . ?
Cl2 O9 1.436(4) . ?
Cl3 O13 1.402(16) . ?
Cl3 O16 1.414(16) . ?
Cl3 O14 1.418(16) . ?
Cl3 O15 1.429(16) . ?
O17 C32 1.346(14) . ?
O17 H38 0.8400 . ?
C32 H39 0.9800 . ?
C32 H40 0.9800 . ?
C32 H41 0.9800 . ?
O18 C33 1.382(17) . ?
O18 H42 0.8400 . ?
C33 H43 0.9800 . ?
C33 H44 0.9800 . ?
C33 H45 0.9800 . ?
N7 C34 1.102(16) . ?
C34 C35 1.467(18) . ?
C35 H46 0.9800 . ?
C35 H47 0.9800 . ?
C35 H48 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -68.2(3) . . . . ?
C13 N1 C1 C2 170.2(2) . . . . ?
Co1 N1 C1 C2 42.8(3) . . . . ?
C6 N2 C2 C3 0.2(5) . . . . ?
Co1 N2 C2 C3 178.2(3) . . . . ?
C6 N2 C2 C1 -179.8(3) . . . . ?
Co1 N2 C2 C1 -1.8(4) . . . . ?
N1 C1 C2 N2 -29.4(4) . . . . ?
N1 C1 C2 C3 150.7(4) . . . . ?
N2 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C2 N2 C6 C5 -0.9(6) . . . . ?
Co1 N2 C6 C5 -178.7(4) . . . . ?
C4 C5 C6 N2 1.8(8) . . . . ?
C1 N1 C7 C8 153.8(2) . . . . ?
C13 N1 C7 C8 -83.6(3) . . . . ?
Co1 N1 C7 C8 42.1(2) . . . . ?
C12 N3 C8 C9 -0.2(4) . . . . ?
Co1 N3 C8 C9 -166.1(2) . . . . ?
C12 N3 C8 C7 179.9(2) . . . . ?
Co1 N3 C8 C7 14.0(3) . . . . ?
N1 C7 C8 N3 -39.4(3) . . . . ?
N1 C7 C8 C9 140.7(2) . . . . ?
N3 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C8 N3 C12 C11 0.3(4) . . . . ?
Co1 N3 C12 C11 165.10(19) . . . . ?
C10 C11 C12 N3 -0.2(4) . . . . ?
C1 N1 C13 C14 -151.9(2) . . . . ?
C7 N1 C13 C14 87.0(3) . . . . ?
Co1 N1 C13 C14 -31.1(3) . . . . ?
N1 C13 C14 C15 70.3(3) . . . . ?
Co2 O1 C15 C16 31.7(2) . . . . ?
Co1 O1 C15 C16 -84.8(2) . . . . ?
Co2 O1 C15 C14 154.91(18) . . . . ?
Co1 O1 C15 C14 38.5(3) . . . . ?
C13 C14 C15 O1 -74.1(3) . . . . ?
C13 C14 C15 C16 47.8(3) . . . . ?
C17 N4 C16 C15 155.3(2) . . . . ?
C23 N4 C16 C15 -79.3(3) . . . . ?
Co2 N4 C16 C15 40.7(2) . . . . ?
O1 C15 C16 N4 -48.5(3) . . . . ?
C14 C15 C16 N4 -172.8(2) . . . . ?
C23 N4 C17 C18 77.2(3) . . . . ?
C16 N4 C17 C18 -156.1(2) . . . . ?
Co2 N4 C17 C18 -42.1(2) . . . . ?
C22 N5 C18 C19 0.5(4) . . . . ?
Co2 N5 C18 C19 -175.3(2) . . . . ?
C22 N5 C18 C17 177.7(3) . . . . ?
Co2 N5 C18 C17 1.8(3) . . . . ?
N4 C17 C18 N5 27.0(3) . . . . ?
N4 C17 C18 C19 -155.9(3) . . . . ?
N5 C18 C19 C20 0.7(5) . . . . ?
C17 C18 C19 C20 -176.1(3) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C22 1.3(6) . . . . ?
C18 N5 C22 C21 -0.9(5) . . . . ?
Co2 N5 C22 C21 174.3(2) . . . . ?
C20 C21 C22 N5 0.0(5) . . . . ?
C17 N4 C23 C24 -133.9(2) . . . . ?
C16 N4 C23 C24 99.9(2) . . . . ?
Co2 N4 C23 C24 -17.0(2) . . . . ?
C28 N6 C24 C25 2.1(4) . . . . ?
Co2 N6 C24 C25 176.5(2) . . . . ?
C28 N6 C24 C23 -179.4(2) . . . . ?
Co2 N6 C24 C23 -5.1(3) . . . . ?
N4 C23 C24 N6 14.7(3) . . . . ?
N4 C23 C24 C25 -166.8(2) . . . . ?
N6 C24 C25 C26 -0.5(4) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C24 N6 C28 C27 -2.0(4) . . . . ?
Co2 N6 C28 C27 -175.71(19) . . . . ?
C26 C27 C28 N6 0.2(4) . . . . ?
Co1 O2 C29 O3 4.8(4) . . . . ?
Co1 O2 C29 C30 -175.84(19) . . . . ?
Co2 O3 C29 O2 -6.0(4) . . . . ?
Co2 O3 C29 C30 174.65(19) . . . . ?
