#------------------------------------------------------------------------------
#$Date: 2023-07-14 02:02:06 +0300 (Fri, 14 Jul 2023) $
#$Revision: 285208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713468.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_7713468
loop_
_publ_author_name
'Mikhailenko, Maxim V.'
'Ivanov, Vladislav V.'
'Shestakov, Alexander F.'
'Kuzmin, Alexey V.'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Magnetic behavior and ground spin states for coordination
 {L.[M(II)(Hal)2]3}(3-) assemblies (Hal = Cl or I) of radical trianion
 hexacyanohexaazatriphenylenes (L) with three coordinated high-spin Fe(II)
 (S = 2) or Co(II) (S = 3/2) centers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01571H
_journal_year                    2023
_chemical_formula_moiety
'C18 Cl6 Fe3 N12, 3.5(C25 H30 N3), 0.5Cl ,2.5(C6 H4 Cl2)'
_chemical_formula_sum            'C80.33 H76.67 Cl7.67 Co2 N15'
_chemical_formula_weight         1641.87
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-25
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   24.4385(11)
_cell_length_b                   24.4385(11)
_cell_length_c                   11.3928(6)
_cell_measurement_reflns_used    5191
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      22.5700
_cell_measurement_theta_min      2.5260
_cell_volume                     5892.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13800
_refine_ls_number_restraints     1553
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1488P)²+4.9425P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2616
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8546
_reflns_number_total             13800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01571h2.cif
_cod_data_source_block           HAT(CN)6(CoCl2)3-3CV-3DCB
_cod_original_cell_volume        5892.6(6)
_cod_database_code               7713468
_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   0.733
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.82062(16) 0.50207(15) 0.8104(5) 0.0324(9) Uani 1 1 d . U . A 2
Cl1 Cl 0.8628(4) 0.5505(4) 0.6440(9) 0.058(2) Uani 1 1 d . U . A 2
Cl2 Cl 0.8704(4) 0.5516(4) 0.9712(9) 0.058(2) Uani 1 1 d . U . A 2
C11 C 0.7320(11) 0.3710(11) 0.807(2) 0.021(3) Uani 1 1 d . U . A 2
C12 C 0.6941(11) 0.3988(12) 0.821(2) 0.025(4) Uani 1 1 d . U . A 2
N11 N 0.7959(9) 0.4105(9) 0.808(2) 0.028(3) Uani 1 1 d . U . A 2
N12 N 0.7260(10) 0.4655(9) 0.823(2) 0.027(3) Uani 1 1 d . U . A 2
C13 C 0.8314(11) 0.3797(12) 0.807(2) 0.025(4) Uani 1 1 d . U . A 2
C14 C 0.6863(12) 0.4904(11) 0.830(2) 0.029(4) Uani 1 1 d . U . A 2
C15 C 0.8958(11) 0.4169(12) 0.793(3) 0.035(5) Uani 1 1 d . U . A 2
C16 C 0.7124(11) 0.5530(11) 0.843(2) 0.025(4) Uani 1 1 d . U . A 2
N13 N 0.9522(10) 0.4521(11) 0.781(3) 0.060(7) Uani 1 1 d . U . A 2
N14 N 0.7339(8) 0.6073(9) 0.8628(17) 0.024 Uani 1 1 d . U . A 2
C41 C 0.6667 0.3333 0.142(3) 0.040(6) Uani 1 3 d DS TU P B 2
C42 C 0.7291(4) 0.3394(8) 0.142(2) 0.037(5) Uani 1 1 d D U . B 2
C43 C 0.7404(6) 0.2938(9) 0.189(3) 0.052(6) Uani 1 1 d D U . B 2
H43 H 0.7059 0.2577 0.2243 0.063 Uiso 1 1 calc R U . B 2
C44 C 0.7984(6) 0.2973(9) 0.188(3) 0.055(5) Uani 1 1 d D U . B 2
H44 H 0.8031 0.2636 0.2183 0.066 Uiso 1 1 calc R U . B 2
C45 C 0.8510(5) 0.3523(9) 0.142(2) 0.054(5) Uani 1 1 d D U . B 2
C46 C 0.8401(5) 0.3993(8) 0.090(2) 0.050(5) Uani 1 1 d D U . B 2
H46 H 0.8743 0.4360 0.0567 0.060 Uiso 1 1 calc R U . B 2
C47 C 0.7825(6) 0.3918(9) 0.089(2) 0.049(5) Uani 1 1 d D U . B 2
H47 H 0.7764 0.4230 0.0512 0.058 Uiso 1 1 calc R U . B 2
N41 N 0.9094(5) 0.3583(9) 0.146(2) 0.075(6) Uani 1 1 d D U . B 2
C48 C 0.9164(9) 0.3045(12) 0.180(3) 0.089(10) Uani 1 1 d D U . B 2
H48A H 0.9608 0.3159 0.1726 0.134 Uiso 1 1 calc R U . B 2
H48B H 0.8904 0.2686 0.1284 0.134 Uiso 1 1 calc R U . B 2
H48C H 0.9026 0.2929 0.2614 0.134 Uiso 1 1 calc R U . B 2
C49 C 0.9623(7) 0.4132(12) 0.091(4) 0.091(9) Uani 1 1 d D U . B 2
H49A H 0.9999 0.4085 0.0937 0.136 Uiso 1 1 calc R U . B 2
H49B H 0.9709 0.4515 0.1339 0.136 Uiso 1 1 calc R U . B 2
H49C H 0.9518 0.4164 0.0095 0.136 Uiso 1 1 calc R U . B 2
C51 C 0.6667 0.3333 0.482(3) 0.037(6) Uani 1 3 d DS TU P C 2
C52 C 0.7300(4) 0.3416(8) 0.483(2) 0.036(5) Uani 1 1 d D U . C 2
C53 C 0.7427(5) 0.2970(8) 0.530(2) 0.040(5) Uani 1 1 d D U . C 2
H53 H 0.7086 0.2599 0.5625 0.048 Uiso 1 1 calc R U . C 2
C54 C 0.8019(5) 0.3031(8) 0.532(2) 0.044(5) Uani 1 1 d D U . C 2
H54 H 0.8080 0.2709 0.5654 0.053 Uiso 1 1 calc R U . C 2
C55 C 0.8536(5) 0.3584(9) 0.484(2) 0.052(5) Uani 1 1 d D U . C 2
C56 C 0.8405(5) 0.4028(8) 0.427(2) 0.042(4) Uani 1 1 d D U . C 2
H56 H 0.8737 0.4391 0.3906 0.051 Uiso 1 1 calc R U . C 2
C57 C 0.7823(5) 0.3935(8) 0.426(2) 0.043(5) Uani 1 1 d D U . C 2
H57 H 0.7749 0.4229 0.3846 0.051 Uiso 1 1 calc R U . C 2
N51 N 0.9125(5) 0.3657(9) 0.484(2) 0.063(6) Uani 1 1 d D U . C 2
C58 C 0.9259(9) 0.3219(14) 0.548(3) 0.083(9) Uani 1 1 d D U . C 2
H58A H 0.9708 0.3352 0.5392 0.125 Uiso 1 1 calc R U . C 2
H58B H 0.9002 0.2793 0.5152 0.125 Uiso 1 1 calc R U . C 2
H58C H 0.9158 0.3217 0.6309 0.125 Uiso 1 1 calc R U . C 2
C59 C 0.9646(6) 0.4233(13) 0.435(3) 0.094(10) Uani 1 1 d D U . C 2
H59A H 1.0039 0.4221 0.4418 0.140 Uiso 1 1 calc R U . C 2
H59B H 0.9687 0.4601 0.4771 0.140 Uiso 1 1 calc R U . C 2
H59C H 0.9560 0.4265 0.3516 0.140 Uiso 1 1 calc R U . C 2
Co2 Co 0.17996(16) 0.49782(16) 0.2497(5) 0.0322(9) Uani 1 1 d . U . D 2
Cl3 Cl 0.1297(4) 0.4485(4) 0.0882(9) 0.055(2) Uani 1 1 d . U . D 2
Cl4 Cl 0.1362(4) 0.4473(4) 0.4187(9) 0.058(2) Uani 1 1 d . U . D 2
C21 C 0.2664(12) 0.6290(11) 0.247(2) 0.024(4) Uani 1 1 d . U . D 2
C22 C 0.3045(11) 0.6001(12) 0.248(2) 0.020(3) Uani 1 1 d . U . D 2
N21 N 0.2017(9) 0.5889(9) 0.253(2) 0.028(3) Uani 1 1 d . U . D 2
N22 N 0.2765(10) 0.5379(10) 0.240(2) 0.029(3) Uani 1 1 d . U . D 2
C23 C 0.1695(12) 0.6200(13) 0.254(3) 0.029(4) Uani 1 1 d . U . D 2
C24 C 0.3154(11) 0.5143(10) 0.245(2) 0.021(3) Uani 1 1 d . U . D 2
C25 C 0.0988(12) 0.5818(12) 0.255(3) 0.035(5) Uani 1 1 d . U . D 2
C26 C 0.2875(13) 0.4431(12) 0.223(3) 0.039(6) Uani 1 1 d . U . D 2
N23 N 0.0482(10) 0.5560(9) 0.277(3) 0.045(6) Uani 1 1 d . U . D 2
N24 N 0.2681(13) 0.3898(11) 0.210(3) 0.068(6) Uani 1 1 d . U . D 2
C61 C 0.3333 0.6667 0.579(3) 0.041(6) Uani 1 3 d DS TU P E 2
C62 C 0.3416(9) 0.6116(6) 0.579(2) 0.046(5) Uani 1 1 d D U . E 2
C63 C 0.2983(9) 0.5549(6) 0.528(2) 0.042(5) Uani 1 1 d D U . E 2
H63 H 0.2620 0.5524 0.4921 0.051 Uiso 1 1 calc R U . E 2
C64 C 0.3043(9) 0.5018(6) 0.526(3) 0.052(5) Uani 1 1 d D U . E 2
H64 H 0.2723 0.4636 0.4919 0.063 Uiso 1 1 calc R U . E 2
C65 C 0.3590(8) 0.5051(6) 0.576(2) 0.045(5) Uani 1 1 d D U . E 2
C66 C 0.4052(8) 0.5638(6) 0.627(2) 0.052(5) Uani 1 1 d D U . E 2
H66 H 0.4423 0.5674 0.6610 0.062 Uiso 1 1 calc R U . E 2
C67 C 0.3967(8) 0.6133(6) 0.625(2) 0.046(5) Uani 1 1 d D U . E 2
H67 H 0.4290 0.6519 0.6572 0.055 Uiso 1 1 calc R U . E 2
N61 N 0.3668(9) 0.4538(6) 0.574(2) 0.061(6) Uani 1 1 d D U . E 2
C68 C 0.3228(13) 0.3966(8) 0.512(3) 0.077(8) Uani 1 1 d D U . E 2
H68A H 0.3355 0.3647 0.5214 0.115 Uiso 1 1 calc R U . E 2
H68B H 0.3231 0.4062 0.4281 0.115 Uiso 1 1 calc R U . E 2
H68C H 0.2801 0.3803 0.5433 0.115 Uiso 1 1 calc R U . E 2
C69 C 0.4230(9) 0.4583(9) 0.629(2) 0.062(7) Uani 1 1 d D U . E 2
H69A H 0.4215 0.4176 0.6218 0.093 Uiso 1 1 calc R U . E 2
H69B H 0.4244 0.4692 0.7119 0.093 Uiso 1 1 calc R U . E 2
H69C H 0.4608 0.4910 0.5890 0.093 Uiso 1 1 calc R U . E 2
C71 C 0.3333 0.6667 0.920(4) 0.048(6) Uani 1 3 d DS TU P F 2
C72 C 0.3394(8) 0.6103(5) 0.924(2) 0.050(6) Uani 1 1 d D U . F 2
C73 C 0.2950(8) 0.5535(6) 0.875(2) 0.045(5) Uani 1 1 d D U . F 2
H73 H 0.2579 0.5509 0.8425 0.053 Uiso 1 1 calc R U . F 2
C74 C 0.3010(8) 0.5005(6) 0.869(2) 0.049(5) Uani 1 1 d D U . F 2
H74 H 0.2689 0.4627 0.8345 0.059 Uiso 1 1 calc R U . F 2
C75 C 0.3561(8) 0.5034(6) 0.917(2) 0.050(5) Uani 1 1 d D U . F 2
C76 C 0.4033(8) 0.5622(6) 0.965(2) 0.049(5) Uani 1 1 d D U . F 2
H76 H 0.4408 0.5656 0.9975 0.059 Uiso 1 1 calc R U . F 2
C77 C 0.3952(8) 0.6119(6) 0.966(2) 0.044(5) Uani 1 1 d D U . F 2
H77 H 0.4282 0.6507 0.9965 0.053 Uiso 1 1 calc R U . F 2
N71 N 0.3636(8) 0.4521(6) 0.910(2) 0.060(5) Uani 1 1 d D U . F 2
C78 C 0.3138(10) 0.3927(6) 0.862(3) 0.061(6) Uani 1 1 d D U . F 2
H78A H 0.3283 0.3619 0.8592 0.092 Uiso 1 1 calc R U . F 2
H78B H 0.3035 0.4000 0.7823 0.092 Uiso 1 1 calc R U . F 2
H78C H 0.2760 0.3764 0.9115 0.092 Uiso 1 1 calc R U . F 2
C79 C 0.4205(11) 0.4555(10) 0.958(3) 0.072(7) Uani 1 1 d D U . F 2
H79A H 0.4206 0.4163 0.9402 0.108 Uiso 1 1 calc R U . F 2
H79B H 0.4214 0.4610 1.0437 0.108 Uiso 1 1 calc R U . F 2
H79C H 0.4578 0.4914 0.9234 0.108 Uiso 1 1 calc R U . F 2
C81 C 0.0000 1.0000 0.709(4) 0.069(7) Uani 1 3 d DS TU P G 2
C82 C -0.0193(8) 0.9334(3) 0.700(3) 0.058(6) Uani 1 1 d D U . G 2
C83 C -0.0793(7) 0.8863(4) 0.731(3) 0.074(6) Uani 1 1 d D U . G 2
H83 H -0.1099 0.8981 0.7501 0.089 Uiso 1 1 calc R U . G 2
C84 C -0.0970(9) 0.8233(4) 0.737(3) 0.080(7) Uani 1 1 d D U . G 2
H84 H -0.1355 0.7935 0.7734 0.096 Uiso 1 1 calc R U . G 2
C85 C -0.0561(8) 0.8043(4) 0.687(3) 0.080(7) Uani 1 1 d D U . G 2
C86 C 0.0063(7) 0.8521(5) 0.654(3) 0.066(5) Uani 1 1 d D U . G 2
H86 H 0.0374 0.8411 0.6356 0.079 Uiso 1 1 calc R U . G 2
C87 C 0.0204(8) 0.9120(5) 0.651(2) 0.055(5) Uani 1 1 d D U . G 2
H87 H 0.0586 0.9419 0.6135 0.066 Uiso 1 1 calc R U . G 2
N81 N -0.0747(9) 0.7417(4) 0.682(2) 0.100(7) Uani 1 1 d D U . G 2
C88 C -0.1354(12) 0.6951(7) 0.731(4) 0.126(12) Uani 1 1 d D U . G 2
H88A H -0.1432 0.6525 0.7141 0.189 Uiso 1 1 calc R U . G 2
H88B H -0.1691 0.7005 0.6964 0.189 Uiso 1 1 calc R U . G 2
H88C H -0.1349 0.7009 0.8165 0.189 Uiso 1 1 calc R U . G 2
C89 C -0.0260(12) 0.7248(8) 0.661(4) 0.132(13) Uani 1 1 d D U . G 2
H89A H -0.0457 0.6788 0.6546 0.198 Uiso 1 1 calc R U . G 2
H89B H 0.0043 0.7400 0.7258 0.198 Uiso 1 1 calc R U . G 2
H89C H -0.0038 0.7444 0.5873 0.198 Uiso 1 1 calc R U . G 2
C91 C 0.0000 1.0000 0.369(3) 0.046(6) Uani 1 3 d DS TU P H 2
C92 C 0.0489(6) 0.9826(8) 0.363(2) 0.043(5) Uani 1 1 d D U . H 2
C93 C 0.0400(6) 0.9293(8) 0.305(2) 0.046(4) Uani 1 1 d D U . H 2
H93 H 0.0006 0.9037 0.2666 0.055 Uiso 1 1 calc R U . H 2
C94 C 0.0847(6) 0.9109(7) 0.298(2) 0.051(5) Uani 1 1 d D U . H 2
H94 H 0.0753 0.8722 0.2611 0.062 Uiso 1 1 calc R U . H 2
C95 C 0.1452(6) 0.9512(8) 0.346(2) 0.055(5) Uani 1 1 d D U . H 2
C96 C 0.1528(7) 1.0023(10) 0.419(2) 0.065(6) Uani 1 1 d D U . H 2
H96 H 0.1888 1.0237 0.4687 0.078 Uiso 1 1 calc R U . H 2
C97 C 0.1093(6) 1.0195(7) 0.417(2) 0.036(4) Uani 1 1 d D U . H 2
H97 H 0.1188 1.0583 0.4533 0.043 Uiso 1 1 calc R U . H 2
N91 N 0.1912(6) 0.9354(7) 0.3383(17) 0.064(5) Uani 1 1 d D U . H 2
C98 C 0.1771(9) 0.8748(10) 0.289(3) 0.076(8) Uani 1 1 d D U . H 2
H98A H 0.2161 0.8728 0.2834 0.114 Uiso 1 1 calc R U . H 2
H98B H 0.1591 0.8703 0.2099 0.114 Uiso 1 1 calc R U . H 2
H98C H 0.1467 0.8405 0.3389 0.114 Uiso 1 1 calc R U . H 2
C99 C 0.2472(9) 0.9707(12) 0.412(3) 0.098(9) Uani 1 1 d D U . H 2
H99A H 0.2774 0.9562 0.3965 0.147 Uiso 1 1 calc R U . H 2
H99B H 0.2348 0.9637 0.4949 0.147 Uiso 1 1 calc R U . H 2
H99C H 0.2670 1.0159 0.3942 0.147 Uiso 1 1 calc R U . H 2
C1 C 0.0000 1.0000 1.026(4) 0.043(4) Uani 1 3 d DS TU P I 2
C2 C -0.0204(7) 0.9330(3) 1.025(2) 0.054(4) Uani 1 1 d D U . I 2
C3 C -0.0766(6) 0.8882(4) 1.075(2) 0.046(4) Uani 1 1 d D U . I 2
H3 H -0.1023 0.9023 1.1121 0.056 Uiso 1 1 calc R U . I 2
C4 C -0.0975(6) 0.8245(4) 1.0752(18) 0.052(4) Uani 1 1 d D U . I 2
H4 H -0.1375 0.7954 1.1073 0.062 Uiso 1 1 calc R U . I 2
C5 C -0.0582(7) 0.8030(4) 1.026(2) 0.053(4) Uani 1 1 d D U . I 2
C6 C 0.0000(6) 0.8487(4) 0.9735(18) 0.052(4) Uani 1 1 d D U . I 2
H6 H 0.0253 0.8353 0.9330 0.062 Uiso 1 1 calc R U . I 2
C7 C 0.0189(6) 0.9097(4) 0.981(2) 0.054(5) Uani 1 1 d D U . I 2
H7 H 0.0606 0.9394 0.9564 0.064 Uiso 1 1 calc R U . I 2
N1 N -0.0773(5) 0.7404(4) 1.0287(19) 0.055(4) Uani 1 1 d D U . I 2
C8 C -0.1409(7) 0.6941(5) 1.066(3) 0.066(6) Uani 1 1 d D U . I 2
H8A H -0.1461 0.6516 1.0623 0.098 Uiso 1 1 calc R U . I 2
H8B H -0.1718 0.6962 1.0146 0.098 Uiso 1 1 calc R U . I 2
H8C H -0.1475 0.7031 1.1472 0.098 Uiso 1 1 calc R U . I 2
C9 C -0.0342(8) 0.7196(6) 0.987(3) 0.078(8) Uani 1 1 d D U . I 2
H9A H -0.0543 0.6737 0.9951 0.117 Uiso 1 1 calc R U . I 2
H9B H 0.0047 0.7399 1.0339 0.117 Uiso 1 1 calc R U . I 2
H9C H -0.0239 0.7314 0.9045 0.117 Uiso 1 1 calc R U . I 2
Cl11 Cl -0.0443(9) 0.7694(5) 0.3600(18) 0.132(7) Uani 0.6667 1 d D U P J 1
Cl12 Cl -0.1767(8) 0.6608(9) 0.4438(19) 0.133(7) Uani 0.6667 1 d D U P J 1
C11S C -0.0696(8) 0.6941(6) 0.323(2) 0.069(7) Uani 0.6667 1 d DG U P J 1
C12S C -0.1281(8) 0.6460(7) 0.361(2) 0.068(7) Uani 0.6667 1 d DG U P J 1
C13S C -0.1450(10) 0.5832(6) 0.342(2) 0.068(7) Uani 0.6667 1 d DG U P J 1
H13S H -0.1850 0.5503 0.3680 0.082 Uiso 0.6667 1 calc R U P J 1
C14S C -0.1034(12) 0.5687(8) 0.286(3) 0.090(9) Uani 0.6667 1 d DG U P J 1
H14S H -0.1150 0.5258 0.2733 0.108 Uiso 0.6667 1 calc R U P J 1
C15S C -0.0449(11) 0.6168(11) 0.248(3) 0.077(8) Uani 0.6667 1 d DG U P J 1
H15S H -0.0165 0.6069 0.2097 0.092 Uiso 0.6667 1 calc R U P J 1
C16S C -0.0280(9) 0.6796(9) 0.267(3) 0.079(8) Uani 0.6667 1 d DG U P J 1
H16S H 0.0120 0.7125 0.2409 0.095 Uiso 0.6667 1 calc R U P J 1
Cl1A Cl -0.1312(18) 0.7393(14) 0.340(3) 0.115(11) Uani 0.3333 1 d . U P K 2
Cl13 Cl 0.1968(8) 0.9525(10) 0.9473(14) 0.124(6) Uani 0.5 1 d D U P L 1
Cl14 Cl 0.1289(6) 0.8536(12) 0.744(2) 0.142(9) Uani 0.5 1 d D U P L 1
C21S C 0.2371(6) 0.9298(10) 0.8604(16) 0.042(6) Uani 0.5 1 d DG U P L 1
C22S C 0.2077(5) 0.8886(10) 0.7674(17) 0.040(6) Uani 0.5 1 d DG U P L 1
C23S C 0.2430(8) 0.8739(10) 0.6913(16) 0.036(5) Uani 0.5 1 d DG U P L 1
H23S H 0.2229 0.8457 0.6278 0.044 Uiso 0.5 1 calc R U P L 1
C24S C 0.3077(8) 0.9005(11) 0.7082(17) 0.034(5) Uani 0.5 1 d DG U P L 1
H24S H 0.3318 0.8905 0.6562 0.041 Uiso 0.5 1 calc R U P L 1
C25S C 0.3371(6) 0.9418(11) 0.801(2) 0.042(5) Uani 0.5 1 d DG U P L 1
H25S H 0.3813 0.9600 0.8128 0.051 Uiso 0.5 1 calc R U P L 1
C26S C 0.3018(7) 0.9565(10) 0.8774(18) 0.043(6) Uani 0.5 1 d DG U P L 1
H26S H 0.3219 0.9847 0.9409 0.051 Uiso 0.5 1 calc R U P L 1
Cl15 Cl 0.2001(10) 0.9669(9) 0.696(2) 0.108(7) Uani 0.5 1 d D U P M 2
Cl16 Cl 0.1600(7) 0.8315(7) 0.5981(15) 0.071(4) Uani 0.5 1 d D U P M 2
C41S C 0.2446(9) 0.9337(8) 0.720(2) 0.040(6) Uani 0.5 1 d DG U P M 2
C42S C 0.2283(9) 0.8751(8) 0.673(2) 0.035(5) Uani 0.5 1 d DG U P M 2
C43S C 0.2651(10) 0.8476(9) 0.697(3) 0.039(6) Uani 0.5 1 d DG U P M 2
H43S H 0.2539 0.8076 0.6642 0.046 Uiso 0.5 1 calc R U P M 2
C44S C 0.3181(10) 0.8788(11) 0.768(3) 0.047(7) Uani 0.5 1 d DG U P M 2
H44S H 0.3432 0.8600 0.7842 0.056 Uiso 0.5 1 calc R U P M 2
C45S C 0.3344(9) 0.9374(11) 0.815(2) 0.045(5) Uani 0.5 1 d DG U P M 2
H45S H 0.3707 0.9587 0.8641 0.054 Uiso 0.5 1 calc R U P M 2
C46S C 0.2977(9) 0.9648(8) 0.792(2) 0.037(6) Uani 0.5 1 d DG U P M 2
H46S H 0.3088 1.0049 0.8241 0.045 Uiso 0.5 1 calc R U P M 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'
N N 0.0061 0.0033 '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
N11 Co1 N12 82.4(8) . . ?
N11 Co1 Cl2 113.6(7) . . ?
N12 Co1 Cl2 112.3(7) . . ?
N11 Co1 Cl1 112.8(7) . . ?
N12 Co1 Cl1 115.0(7) . . ?
Cl2 Co1 Cl1 116.2(4) . . ?
N11 C11 C12 122(2) . 3_665 ?
N11 C11 C12 117(2) . . ?
C12 C11 C12 119(3) 3_665 . ?
C11 C12 C11 118(3) 2_655 . ?
C11 C12 N12 124(2) 2_655 . ?
C11 C12 N12 116(2) . . ?
C11 N11 C13 114.5(19) . . ?
C11 N11 Co1 112.9(15) . . ?
C13 N11 Co1 132.5(16) . . ?
C14 N12 C12 114(2) . . ?
C14 N12 Co1 135.0(17) . . ?
C12 N12 Co1 111.1(15) . . ?
C15 C13 N11 117(2) . . ?
C15 C13 C14 120(2) . 3_665 ?
N11 C13 C14 123(2) . 3_665 ?
C16 C14 N12 118(2) . . ?
C16 C14 C13 121(2) . 2_655 ?
N12 C14 C13 120(2) . 2_655 ?
N13 C15 C13 177(3) . . ?
N14 C16 C14 176(3) . . ?
C42 C41 C42 119.998(11) 2_655 . ?
C42 C41 C42 120.006(10) 2_655 3_665 ?
C42 C41 C42 119.996(6) . 3_665 ?
C43 C42 C47 115.3(6) . . ?
C43 C42 C41 122.6(6) . . ?
C47 C42 C41 122.0(6) . . ?
C44 C43 C42 124.1(7) . . ?
C44 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
C43 C44 C45 118.6(7) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
N41 C45 C44 119.6(7) . . ?
N41 C45 C46 122.4(7) . . ?
C44 C45 C46 118.0(6) . . ?
C47 C46 C45 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 123.3(7) . . ?
C46 C47 H47 118.4 . . ?
C42 C47 H47 118.4 . . ?
C45 N41 C49 119.0(8) . . ?
C45 N41 C48 120.1(8) . . ?
C49 N41 C48 119.4(7) . . ?
N41 C48 H48A 109.5 . . ?
N41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N41 C49 H49A 109.5 . . ?
N41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C52 119.99(6) 3_665 2_655 ?
C52 C51 C52 119.99(5) 3_665 . ?
C52 C51 C52 119.99(5) 2_655 . ?
C53 C52 C57 114.9(6) . . ?
C53 C52 C51 122.5(6) . . ?
C57 C52 C51 122.4(7) . . ?
C54 C53 C52 124.1(7) . . ?
C54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C53 C54 C55 118.8(7) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
N51 C55 C54 120.3(7) . . ?
N51 C55 C56 121.7(7) . . ?
C54 C55 C56 117.8(6) . . ?
C57 C56 C55 120.3(7) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C52 123.6(7) . . ?
C56 C57 H57 118.2 . . ?
C52 C57 H57 118.2 . . ?
C55 N51 C58 121.1(7) . . ?
C55 N51 C59 118.8(7) . . ?
C58 N51 C59 119.5(7) . . ?
N51 C58 H58A 109.5 . . ?
N51 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N51 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N51 C59 H59A 109.5 . . ?
N51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N21 Co2 N22 82.5(8) . . ?
N21 Co2 Cl3 112.8(7) . . ?
N22 Co2 Cl3 114.2(7) . . ?
N21 Co2 Cl4 112.2(7) . . ?
N22 Co2 Cl4 115.1(8) . . ?
Cl3 Co2 Cl4 115.6(3) . . ?
N21 C21 C22 124(2) . 3_565 ?
N21 C21 C22 117(2) . . ?
C22 C21 C22 120(2) 3_565 . ?
N22 C22 C21 121(2) . 2_665 ?
N22 C22 C21 119(2) . . ?
C21 C22 C21 120(2) 2_665 . ?
C23 N21 C21 113(2) . . ?
C23 N21 Co2 136.2(18) . . ?
C21 N21 Co2 111.0(15) . . ?
C22 N22 C24 115(2) . . ?
C22 N22 Co2 110.8(16) . . ?
C24 N22 Co2 133.3(17) . . ?
N21 C23 C24 122(2) . 3_565 ?
N21 C23 C25 118(2) . . ?
C24 C23 C25 120(2) 3_565 . ?
N22 C24 C23 125(2) . 2_665 ?
N22 C24 C26 118(2) . . ?
C23 C24 C26 116(2) 2_665 . ?
N23 C25 C23 168(3) . . ?
N24 C26 C24 178(3) . . ?
C62 C61 C62 120.00(3) 3_565 2_665 ?
C62 C61 C62 120.00(3) 3_565 . ?
C62 C61 C62 120.00(4) 2_665 . ?
C63 C62 C67 114.9(6) . . ?
C63 C62 C61 122.5(7) . . ?
C67 C62 C61 122.5(6) . . ?
C64 C63 C62 124.3(7) . . ?
C64 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C63 C64 C65 118.7(7) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
N61 C65 C64 120.3(7) . . ?
N61 C65 C66 121.9(7) . . ?
C64 C65 C66 117.9(6) . . ?
C67 C66 C65 120.4(7) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C62 123.7(7) . . ?
C66 C67 H67 118.2 . . ?
C62 C67 H67 118.2 . . ?
C65 N61 C68 121.2(7) . . ?
C65 N61 C69 119.0(7) . . ?
C68 N61 C69 119.6(7) . . ?
N61 C68 H68A 109.5 . . ?
N61 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N61 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N61 C69 H69A 109.5 . . ?
N61 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N61 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C72 119.93(17) 3_565 2_665 ?
C72 C71 C72 119.92(19) 3_565 . ?
C72 C71 C72 119.92(17) 2_665 . ?
C73 C72 C77 115.1(6) . . ?
C73 C72 C71 122.5(7) . . ?
C77 C72 C71 122.0(6) . . ?
C74 C73 C72 124.4(7) . . ?
C74 C73 H73 117.8 . . ?
C72 C73 H73 117.8 . . ?
C73 C74 C75 118.6(7) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 H74 120.7 . . ?
N71 C75 C74 119.7(7) . . ?
N71 C75 C76 122.4(7) . . ?
C74 C75 C76 117.9(6) . . ?
C77 C76 C75 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C72 123.4(7) . . ?
C76 C77 H77 118.3 . . ?
C72 C77 H77 118.3 . . ?
C75 N71 C79 119.5(7) . . ?
C75 N71 C78 120.6(7) . . ?
C79 N71 C78 119.8(7) . . ?
N71 C78 H78A 109.5 . . ?
N71 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N71 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N71 C79 H79A 109.5 . . ?
N71 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N71 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C81 C82 119.6(5) 2_675 3_465 ?
C82 C81 C82 119.6(5) 2_675 . ?
C82 C81 C82 119.6(5) 3_465 . ?
C83 C82 C87 115.4(7) . . ?
C83 C82 C81 122.0(7) . . ?
C87 C82 C81 122.4(7) . . ?
C84 C83 C82 123.5(8) . . ?
C84 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C83 C84 C85 118.0(7) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
N81 C85 C84 119.4(7) . . ?
N81 C85 C86 122.0(7) . . ?
C84 C85 C86 118.3(7) . . ?
C87 C86 C85 119.6(8) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C86 C87 C82 122.8(7) . . ?
C86 C87 H87 118.6 . . ?
C82 C87 H87 118.6 . . ?
C85 N81 C88 120.0(8) . . ?
C85 N81 C89 117.5(8) . . ?
C88 N81 C89 119.8(8) . . ?
N81 C88 H88A 109.5 . . ?
N81 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N81 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N81 C89 H89A 109.5 . . ?
N81 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N81 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C91 C92 119.8(2) 3_465 2_675 ?
C92 C91 C92 119.8(2) 3_465 . ?
C92 C91 C92 119.8(3) 2_675 . ?
C93 C92 C97 115.4(6) . . ?
C93 C92 C91 122.2(7) . . ?
C97 C92 C91 122.4(6) . . ?
C94 C93 C92 124.0(7) . . ?
C94 C93 H93 118.0 . . ?
C92 C93 H93 118.0 . . ?
C93 C94 C95 118.2(7) . . ?
C93 C94 H94 120.9 . . ?
C95 C94 H94 120.9 . . ?
N91 C95 C94 119.8(7) . . ?
N91 C95 C96 121.4(7) . . ?
C94 C95 C96 118.0(7) . . ?
C97 C96 C95 119.5(8) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C96 C97 C92 123.2(7) . . ?
C96 C97 H97 118.4 . . ?
C92 C97 H97 118.4 . . ?
C95 N91 C98 120.4(8) . . ?
C95 N91 C99 117.0(8) . . ?
C98 N91 C99 119.9(8) . . ?
N91 C98 H98A 109.5 . . ?
N91 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N91 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N91 C99 H99A 109.5 . . ?
N91 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N91 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C2 C1 C2 119.98(10) . 2_675 ?
C2 C1 C2 119.98(10) . 3_465 ?
C2 C1 C2 119.98(10) 2_675 3_465 ?
C3 C2 C7 115.4(6) . . ?
C3 C2 C1 122.0(7) . . ?
C7 C2 C1 122.3(7) . . ?
C4 C3 C2 123.7(7) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 119.6(7) . . ?
N1 C5 C6 122.4(7) . . ?
C4 C5 C6 118.0(6) . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 123.1(7) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
C5 N1 C8 121.0(7) . . ?
C5 N1 C9 118.9(7) . . ?
C8 N1 C9 120.0(7) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl11 120.7(7) . . ?
C16S C11S Cl11 118.8(8) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl12 121.8(8) . . ?
C13S C12S Cl12 117.8(8) . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl13 120.9(8) . . ?
C26S C21S Cl13 118.9(8) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl14 122.1(8) . . ?
C23S C22S Cl14 117.9(8) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl15 121.0(8) . . ?
C46S C41S Cl15 119.0(8) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl16 121.9(8) . . ?
C43S C42S Cl16 117.8(8) . . ?
C44S C43S C42S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C46S C45S H45S 120.0 . . ?
C44S C45S H45S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C45S C46S H46S 120.0 . . ?
C41S C46S H46S 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N11 2.005(19) . ?
Co1 N12 2.02(2) . ?
Co1 Cl2 2.198(9) . ?
Co1 Cl1 2.199(10) . ?
C11 N11 1.37(3) . ?
C11 C12 1.39(3) 3_665 ?
C11 C12 1.40(3) . ?
C12 C11 1.39(3) 2_655 ?
C12 N12 1.41(3) . ?
N11 C13 1.41(3) . ?
N12 C14 1.38(3) . ?
C13 C15 1.38(3) . ?
C13 C14 1.43(4) 3_665 ?
C14 C16 1.34(3) . ?
C14 C13 1.43(4) 2_655 ?
C15 N13 1.21(3) . ?
C16 N14 1.18(3) . ?
C41 C42 1.458(6) 2_655 ?
C41 C42 1.458(6) . ?
C41 C42 1.458(6) 3_665 ?
C42 C43 1.382(8) . ?
C42 C47 1.428(9) . ?
C43 C44 1.376(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.419(9) . ?
C44 H44 0.9500 . ?
C45 N41 1.359(8) . ?
C45 C46 1.428(9) . ?
C46 C47 1.326(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N41 C49 1.459(10) . ?
N41 C48 1.461(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.457(6) 3_665 ?
C51 C52 1.457(6) 2_655 ?
C51 C52 1.457(6) . ?
C52 C53 1.382(8) . ?
C52 C57 1.428(9) . ?
C53 C54 1.379(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(9) . ?
C54 H54 0.9500 . ?
C55 N51 1.358(8) . ?
C55 C56 1.430(9) . ?
C56 C57 1.325(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
N51 C58 1.457(10) . ?
N51 C59 1.461(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Co2 N21 2.01(2) . ?
Co2 N22 2.06(2) . ?
Co2 Cl3 2.205(9) . ?
Co2 Cl4 2.249(9) . ?
C21 N21 1.39(3) . ?
C21 C22 1.41(3) 3_565 ?
C21 C22 1.42(3) . ?
C22 N22 1.32(3) . ?
C22 C21 1.41(3) 2_665 ?
N21 C23 1.34(3) . ?
N22 C24 1.34(3) . ?
C23 C24 1.37(3) 3_565 ?
C23 C25 1.50(3) . ?
C24 C23 1.37(4) 2_665 ?
C24 C26 1.54(3) . ?
C25 N23 1.10(3) . ?
C26 N24 1.15(3) . ?
C61 C62 1.456(6) 3_565 ?
C61 C62 1.456(6) 2_665 ?
C61 C62 1.456(6) . ?
C62 C63 1.382(9) . ?
C62 C67 1.428(9) . ?
C63 C64 1.378(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.419(9) . ?
C64 H64 0.9500 . ?
C65 N61 1.359(8) . ?
C65 C66 1.429(9) . ?
C66 C67 1.325(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
N61 C68 1.456(10) . ?
N61 C69 1.460(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.458(6) 3_565 ?
C71 C72 1.458(6) 2_665 ?
C71 C72 1.458(6) . ?
C72 C73 1.382(9) . ?
C72 C77 1.428(9) . ?
C73 C74 1.375(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.420(9) . ?
C74 H74 0.9500 . ?
C75 N71 1.358(8) . ?
C75 C76 1.428(9) . ?
C76 C77 1.326(8) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
N71 C79 1.458(10) . ?
N71 C78 1.458(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C82 1.454(6) 2_675 ?
C81 C82 1.454(6) 3_465 ?
C81 C82 1.454(6) . ?
C82 C83 1.383(9) . ?
C82 C87 1.429(9) . ?
C83 C84 1.376(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.418(9) . ?
C84 H84 0.9500 . ?
C85 N81 1.360(8) . ?
C85 C86 1.430(10) . ?
C86 C87 1.325(9) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
N81 C88 1.458(10) . ?
N81 C89 1.462(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C92 1.456(6) 3_465 ?
C91 C92 1.456(6) 2_675 ?
C91 C92 1.456(6) . ?
C92 C93 1.383(9) . ?
C92 C97 1.428(9) . ?
C93 C94 1.376(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.418(9) . ?
C94 H94 0.9500 . ?
C95 N91 1.361(8) . ?
C95 C96 1.432(10) . ?
C96 C97 1.325(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
N91 C98 1.457(10) . ?
N91 C99 1.465(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C1 C2 1.454(6) . ?
C1 C2 1.454(6) 2_675 ?
C1 C2 1.454(6) 3_465 ?
C2 C3 1.384(9) . ?
C2 C7 1.428(9) . ?
C3 C4 1.374(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(8) . ?
C5 C6 1.429(10) . ?
C6 C7 1.325(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 C8 1.456(10) . ?
N1 C9 1.459(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl11 C11S 1.674(10) . ?
Cl12 C12S 1.694(10) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
Cl13 C21S 1.674(10) . ?
Cl14 C22S 1.693(10) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?
Cl15 C41S 1.673(10) . ?
Cl16 C42S 1.694(10) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9500 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9500 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9500 . ?
C46S H46S 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
N11 C11 C12 C11 172.8(17) . . . 2_655 ?
C12 C11 C12 C11 -23(5) 3_665 . . 2_655 ?
N11 C11 C12 N12 6(3) . . . . ?
C12 C11 C12 N12 170.9(17) 3_665 . . . ?
C12 C11 N11 C13 9(4) 3_665 . . . ?
C12 C11 N11 C13 173(2) . . . . ?
C12 C11 N11 Co1 -171(2) 3_665 . . . ?
C12 C11 N11 Co1 -7(3) . . . . ?
C11 C12 N12 C14 10(4) 2_655 . . . ?
C11 C12 N12 C14 176(2) . . . . ?
C11 C12 N12 Co1 -168(2) 2_655 . . . ?
C11 C12 N12 Co1 -2(3) . . . . ?
C11 N11 C13 C15 172(2) . . . . ?
Co1 N11 C13 C15 -8(4) . . . . ?
C11 N11 C13 C14 -14(4) . . . 3_665 ?
Co1 N11 C13 C14 166.7(18) . . . 3_665 ?
C12 N12 C14 C16 174(2) . . . . ?
Co1 N12 C14 C16 -8(4) . . . . ?
C12 N12 C14 C13 -15(3) . . . 2_655 ?
Co1 N12 C14 C13 163(2) . . . 2_655 ?
C42 C41 C42 C43 153(2) 2_655 . . . ?
C42 C41 C42 C43 -27(5) 3_665 . . . ?
C42 C41 C42 C47 -30(5) 2_655 . . . ?
C42 C41 C42 C47 150(2) 3_665 . . . ?
C47 C42 C43 C44 1(5) . . . . ?
C41 C42 C43 C44 178(3) . . . . ?
C42 C43 C44 C45 3(5) . . . . ?
C43 C44 C45 N41 176(3) . . . . ?
C43 C44 C45 C46 -5(5) . . . . ?
N41 C45 C46 C47 -179(3) . . . . ?
C44 C45 C46 C47 2(5) . . . . ?
C45 C46 C47 C42 3(5) . . . . ?
C43 C42 C47 C46 -4(5) . . . . ?
C41 C42 C47 C46 178(3) . . . . ?
C44 C45 N41 C49 176(3) . . . . ?
C46 C45 N41 C49 -3(4) . . . . ?
C44 C45 N41 C48 10(4) . . . . ?
C46 C45 N41 C48 -169(3) . . . . ?
C52 C51 C52 C53 -26(5) 3_665 . . . ?
C52 C51 C52 C53 152(2) 2_655 . . . ?
C52 C51 C52 C57 148.0(19) 3_665 . . . ?
C52 C51 C52 C57 -34(5) 2_655 . . . ?
C57 C52 C53 C54 5(4) . . . . ?
C51 C52 C53 C54 180(3) . . . . ?
C52 C53 C54 C55 0(4) . . . . ?
C53 C54 C55 N51 -179(3) . . . . ?
C53 C54 C55 C56 -5(4) . . . . ?
N51 C55 C56 C57 178(3) . . . . ?
C54 C55 C56 C57 4(4) . . . . ?
C55 C56 C57 C52 2(4) . . . . ?
C53 C52 C57 C56 -7(4) . . . . ?
C51 C52 C57 C56 179(3) . . . . ?
C54 C55 N51 C58 -9(4) . . . . ?
C56 C55 N51 C58 177(3) . . . . ?
C54 C55 N51 C59 -180(3) . . . . ?
C56 C55 N51 C59 6(4) . . . . ?
N21 C21 C22 N22 9(4) . . . . ?
C22 C21 C22 N22 -176.3(17) 3_565 . . . ?
N21 C21 C22 C21 -177.5(17) . . . 2_665 ?
C22 C21 C22 C21 -3(5) 3_565 . . 2_665 ?
C22 C21 N21 C23 4(4) 3_565 . . . ?
C22 C21 N21 C23 179(2) . . . . ?
C22 C21 N21 Co2 -179(2) 3_565 . . . ?
C22 C21 N21 Co2 -5(3) . . . . ?
C21 C22 N22 C24 8(4) 2_665 . . . ?
C21 C22 N22 C24 -179(2) . . . . ?
C21 C22 N22 Co2 178.6(19) 2_665 . . . ?
C21 C22 N22 Co2 -8(3) . . . . ?
C21 N21 C23 C24 2(4) . . . 3_565 ?
Co2 N21 C23 C24 -173.4(19) . . . 3_565 ?
C21 N21 C23 C25 178(2) . . . . ?
Co2 N21 C23 C25 3(4) . . . . ?
C22 N22 C24 C23 -2(4) . . . 2_665 ?
Co2 N22 C24 C23 -170(2) . . . 2_665 ?
C22 N22 C24 C26 -174(2) . . . . ?
Co2 N22 C24 C26 18(4) . . . . ?
N21 C23 C25 N23 100(13) . . . . ?
C24 C23 C25 N23 -84(14) 3_565 . . . ?
C62 C61 C62 C63 29(5) 3_565 . . . ?
C62 C61 C62 C63 -150(2) 2_665 . . . ?
C62 C61 C62 C67 -154(2) 3_565 . . . ?
C62 C61 C62 C67 27(5) 2_665 . . . ?
C67 C62 C63 C64 3(5) . . . . ?
C61 C62 C63 C64 -180(3) . . . . ?
C62 C63 C64 C65 -2(5) . . . . ?
C63 C64 C65 N61 -179(3) . . . . ?
C63 C64 C65 C66 0(4) . . . . ?
N61 C65 C66 C67 179(3) . . . . ?
C64 C65 C66 C67 0(4) . . . . ?
C65 C66 C67 C62 2(5) . . . . ?
C63 C62 C67 C66 -4(5) . . . . ?
C61 C62 C67 C66 180(3) . . . . ?
C64 C65 N61 C68 6(4) . . . . ?
C66 C65 N61 C68 -173(3) . . . . ?
C64 C65 N61 C69 -179(3) . . . . ?
C66 C65 N61 C69 2(4) . . . . ?
C72 C71 C72 C73 33(5) 3_565 . . . ?
C72 C71 C72 C73 -153(2) 2_665 . . . ?
C72 C71 C72 C77 -155(2) 3_565 . . . ?
C72 C71 C72 C77 20(5) 2_665 . . . ?
C77 C72 C73 C74 2(4) . . . . ?
C71 C72 C73 C74 176(3) . . . . ?
C72 C73 C74 C75 0(4) . . . . ?
C73 C74 C75 N71 -179(3) . . . . ?
C73 C74 C75 C76 -2(4) . . . . ?
N71 C75 C76 C77 177(3) . . . . ?
C74 C75 C76 C77 0(4) . . . . ?
C75 C76 C77 C72 2(5) . . . . ?
C73 C72 C77 C76 -4(4) . . . . ?
C71 C72 C77 C76 -177(3) . . . . ?
C74 C75 N71 C79 179(3) . . . . ?
C76 C75 N71 C79 2(4) . . . . ?
C74 C75 N71 C78 -4(4) . . . . ?
C76 C75 N71 C78 179(3) . . . . ?
C82 C81 C82 C83 166(2) 2_675 . . . ?
C82 C81 C82 C83 -27(6) 3_465 . . . ?
C82 C81 C82 C87 -19(6) 2_675 . . . ?
C82 C81 C82 C87 148(2) 3_465 . . . ?
C87 C82 C83 C84 12(4) . . . . ?
C81 C82 C83 C84 -173(3) . . . . ?
C82 C83 C84 C85 -13(5) . . . . ?
C83 C84 C85 N81 -175(3) . . . . ?
C83 C84 C85 C86 12(4) . . . . ?
N81 C85 C86 C87 174(3) . . . . ?
C84 C85 C86 C87 -13(4) . . . . ?
C85 C86 C87 C82 13(4) . . . . ?
C83 C82 C87 C86 -12(4) . . . . ?
C81 C82 C87 C86 172(3) . . . . ?
C84 C85 N81 C88 -2(4) . . . . ?
C86 C85 N81 C88 171(3) . . . . ?
C84 C85 N81 C89 -163(3) . . . . ?
C86 C85 N81 C89 10(4) . . . . ?
C92 C91 C92 C93 28(5) 3_465 . . . ?
C92 C91 C92 C93 -142.5(19) 2_675 . . . ?
C92 C91 C92 C97 -151.9(18) 3_465 . . . ?
C92 C91 C92 C97 37(5) 2_675 . . . ?
C97 C92 C93 C94 1(4) . . . . ?
C91 C92 C93 C94 -179(3) . . . . ?
C92 C93 C94 C95 -5(4) . . . . ?
C93 C94 C95 N91 -178(2) . . . . ?
C93 C94 C95 C96 12(3) . . . . ?
N91 C95 C96 C97 174(2) . . . . ?
C94 C95 C96 C97 -16(4) . . . . ?
C95 C96 C97 C92 12(4) . . . . ?
C93 C92 C97 C96 -5(4) . . . . ?
C91 C92 C97 C96 175(3) . . . . ?
C94 C95 N91 C98 -5(3) . . . . ?
C96 C95 N91 C98 165(3) . . . . ?
C94 C95 N91 C99 -167(3) . . . . ?
C96 C95 N91 C99 3(3) . . . . ?
C2 C1 C2 C3 151(2) 2_675 . . . ?
C2 C1 C2 C3 -31(5) 3_465 . . . ?
C2 C1 C2 C7 -22(5) 2_675 . . . ?
C2 C1 C2 C7 155(2) 3_465 . . . ?
C7 C2 C3 C4 -6(4) . . . . ?
C1 C2 C3 C4 180(3) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C3 C4 C5 N1 178(2) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
N1 C5 C6 C7 -175(2) . . . . ?
C4 C5 C6 C7 6(3) . . . . ?
C5 C6 C7 C2 -10(4) . . . . ?
C3 C2 C7 C6 9(4) . . . . ?
C1 C2 C7 C6 -177(3) . . . . ?
C4 C5 N1 C8 8(4) . . . . ?
C6 C5 N1 C8 -170(2) . . . . ?
C4 C5 N1 C9 -175(2) . . . . ?
C6 C5 N1 C9 6(4) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
Cl11 C11S C12S C13S -172(2) . . . . ?
C16S C11S C12S Cl12 172(2) . . . . ?
Cl11 C11S C12S Cl12 1(3) . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
Cl12 C12S C13S C14S -173(2) . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
Cl11 C11S C16S C15S 172(2) . . . . ?
C26S C21S C22S C23S 0.0 . . . . ?
Cl13 C21S C22S C23S 175(2) . . . . ?
C26S C21S C22S Cl14 179(2) . . . . ?
Cl13 C21S C22S Cl14 -6(2) . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
Cl14 C22S C23S C24S -179(2) . . . . ?
C22S C23S C24S C25S 0.0 . . . . ?
C23S C24S C25S C26S 0.0 . . . . ?
C24S C25S C26S C21S 0.0 . . . . ?
C22S C21S C26S C25S 0.0 . . . . ?
Cl13 C21S C26S C25S -175(2) . . . . ?
C46S C41S C42S C43S 0.0 . . . . ?
Cl15 C41S C42S C43S -178(2) . . . . ?
C46S C41S C42S Cl16 173(2) . . . . ?
Cl15 C41S C42S Cl16 -5(3) . . . . ?
C41S C42S C43S C44S 0.0 . . . . ?
Cl16 C42S C43S C44S -173(2) . . . . ?
C42S C43S C44S C45S 0.0 . . . . ?
C43S C44S C45S C46S 0.0 . . . . ?
C44S C45S C46S C41S 0.0 . . . . ?
C42S C41S C46S C45S 0.0 . . . . ?
Cl15 C41S C46S C45S 178(2) . . . . ?
