#------------------------------------------------------------------------------
#$Date: 2023-10-10 04:24:07 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247484.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_7247484
loop_
_publ_author_name
'Bera, Susovan'
'Bhunia, Sudip'
'Gomila, Rosa M.'
'Drew, Michael G. B.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in
 three ionic cobalt complexes: X-ray investigation and DFT study using
 QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              29568
_journal_page_last               29583
_journal_paper_doi               10.1039/D3RA03828A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C52 H70 Cl2 Co3 N12 O8 S4'
_chemical_formula_weight         1367.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                105.5350(10)
_cell_angle_beta                 101.0740(10)
_cell_angle_gamma                97.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3465(4)
_cell_length_b                   15.4956(6)
_cell_length_c                   20.7242(9)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.094
_cell_measurement_theta_min      2.440
_cell_volume                     3079.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Block
_exptl_crystal_F_000             1418.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0465
_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)+(0.0448P)²+4.5838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9723
_reflns_number_total             10987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03828a2.cif
_cod_data_source_block           3
_cod_database_code               7247484
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C15B C 0.8115(7) 0.5763(5) 0.4378(4) 0.052(2) Uani 0.493(8) 1 d . . P A 1
H15C H 0.803591 0.510723 0.428153 0.062 Uiso 0.493(8) 1 calc R U P A 1
H15D H 0.905397 0.602897 0.444719 0.062 Uiso 0.493(8) 1 calc R U P A 1
C13B C 0.6361(8) 0.5519(6) 0.4998(5) 0.061(2) Uani 0.493(8) 1 d . . P A 1
H13D H 0.606051 0.574745 0.540970 0.092 Uiso 0.493(8) 1 calc R U P A 1
H13E H 0.568945 0.550949 0.460389 0.092 Uiso 0.493(8) 1 calc R U P A 1
H13F H 0.651168 0.491126 0.495724 0.092 Uiso 0.493(8) 1 calc R U P A 1
C14B C 0.8687(12) 0.6072(6) 0.5641(6) 0.080(4) Uani 0.493(8) 1 d . . P A 1
H14D H 0.840768 0.630963 0.605808 0.120 Uiso 0.493(8) 1 calc R U P A 1
H14E H 0.874917 0.544375 0.558007 0.120 Uiso 0.493(8) 1 calc R U P A 1
H14F H 0.954853 0.641963 0.566891 0.120 Uiso 0.493(8) 1 calc R U P A 1
C15C C 0.6905(7) 0.5604(4) 0.4342(4) 0.053(2) Uani 0.507(8) 1 d . . P A 2
H15E H 0.595828 0.560126 0.431670 0.063 Uiso 0.507(8) 1 calc R U P A 2
H15F H 0.702872 0.497817 0.426234 0.063 Uiso 0.507(8) 1 calc R U P A 2
C13C C 0.7011(13) 0.5966(6) 0.5566(6) 0.089(4) Uani 0.507(8) 1 d . . P A 2
H13G H 0.754622 0.633103 0.601227 0.134 Uiso 0.507(8) 1 calc R U P A 2
H13H H 0.613871 0.612175 0.549616 0.134 Uiso 0.507(8) 1 calc R U P A 2
H13I H 0.691803 0.533072 0.553724 0.134 Uiso 0.507(8) 1 calc R U P A 2
C14C C 0.9107(9) 0.6152(7) 0.5189(8) 0.088(4) Uani 0.507(8) 1 d . . P A 2
H14I H 0.950657 0.652334 0.565542 0.131 Uiso 0.507(8) 1 calc R U P A 2
H14G H 0.925352 0.554061 0.513369 0.131 Uiso 0.507(8) 1 calc R U P A 2
H14H H 0.950756 0.640104 0.487974 0.131 Uiso 0.507(8) 1 calc R U P A 2
Co1B Co 0.60413(4) 0.76322(2) 0.40602(2) 0.03030(10) Uani 1 1 d . . . . .
Co1A Co 0.60039(4) 0.77822(3) 0.96295(2) 0.03094(10) Uani 1 1 d . . . . .
O4B O 0.7926(2) 1.04419(14) 0.41805(12) 0.0406(5) Uani 1 1 d . . . . .
O1A O 0.7263(2) 0.81161(14) 1.05112(10) 0.0359(5) Uani 1 1 d . . . . .
O1B O 0.6902(2) 0.78707(13) 0.50086(10) 0.0349(5) Uani 1 1 d . . . . .
O3B O 0.8296(2) 0.79981(15) 0.62268(12) 0.0444(5) Uani 1 1 d . . . . .
O3A O 0.9130(2) 0.83864(16) 1.16336(12) 0.0498(6) Uani 1 1 d . . . . .
O2A O 0.6921(2) 0.87943(13) 0.94505(11) 0.0353(5) Uani 1 1 d . . . . .
O2B O 0.69991(19) 0.87487(13) 0.40502(11) 0.0363(5) Uani 1 1 d . . . . .
O4A O 0.7962(2) 1.03987(15) 0.94066(14) 0.0536(6) Uani 1 1 d . . . . .
N4B N 0.7473(3) 0.69629(16) 0.38904(13) 0.0361(6) Uani 1 1 d . . . . .
N2B N 0.4687(2) 0.83191(16) 0.42223(14) 0.0352(6) Uani 1 1 d . . . . .
N2A N 0.4869(2) 0.85982(18) 0.99216(14) 0.0384(6) Uani 1 1 d . . . . .
N4A N 0.7161(3) 0.69620(16) 0.92883(13) 0.0364(6) Uani 1 1 d . . . . .
N3B N 0.4780(3) 0.66385(17) 0.41384(15) 0.0427(6) Uani 1 1 d . . . . .
N1B N 0.5187(3) 0.73610(18) 0.30376(14) 0.0402(6) Uani 1 1 d . . . . .
N5A N 0.8328(3) 0.6460(2) 1.05507(16) 0.0537(8) Uani 1 1 d . . . . .
H5AN H 0.820477 0.707550 1.054973 0.064 Uiso 1 1 calc R U . . .
N3A N 0.4935(3) 0.69210(19) 0.99328(15) 0.0450(6) Uani 1 1 d . . . . .
N1A N 0.4655(3) 0.73891(19) 0.86984(14) 0.0450(6) Uani 1 1 d . . . . .
C18B C 0.9142(3) 0.8321(2) 0.40258(15) 0.0345(6) Uani 1 1 d . . . . .
C19B C 1.0509(3) 0.8612(2) 0.40565(17) 0.0404(7) Uani 1 1 d . . . . .
H19B H 1.107225 0.819047 0.402064 0.049 Uiso 1 1 calc R U . . .
C11B C 0.6531(3) 0.83846(18) 0.55311(15) 0.0312(6) Uani 1 1 d . . . . .
C6B C 0.5459(3) 0.8859(2) 0.54724(16) 0.0351(6) Uani 1 1 d . . . . .
C20B C 1.1014(3) 0.9502(2) 0.41381(18) 0.0438(8) Uani 1 1 d . . . . .
H20B H 1.192082 0.968670 0.416287 0.053 Uiso 1 1 calc R U . . .
C10A C 0.8091(3) 0.8844(2) 1.17020(16) 0.0412(7) Uani 1 1 d . . . . .
C22B C 0.8836(3) 0.98756(19) 0.41502(14) 0.0310(6) Uani 1 1 d . . . . .
C5A C 0.4982(3) 0.9086(2) 1.05399(18) 0.0433(8) Uani 1 1 d . . . . .
H5A H 0.433426 0.943729 1.061746 0.052 Uiso 1 1 calc R U . . .
C16B C 0.7300(4) 0.5958(2) 0.3762(2) 0.0494(8) Uani 1 1 d . . . . .
H16C H 0.759740 0.568397 0.335155 0.059 Uiso 1 1 calc R U . A 1
H16D H 0.635775 0.569382 0.368705 0.059 Uiso 1 1 calc R U . A 1
C23A C 0.8015(3) 0.8843(2) 0.92227(14) 0.0319(6) Uani 1 1 d . . . . .
C19A C 0.9798(4) 0.8214(3) 0.87399(19) 0.0501(8) Uani 1 1 d . . . . .
H19A H 1.018648 0.771476 0.858402 0.060 Uiso 1 1 calc R U . . .
C24B C 0.8393(4) 1.1366(2) 0.4211(2) 0.0517(9) Uani 1 1 d . . . . .
H24D H 0.766792 1.169146 0.423044 0.078 Uiso 1 1 calc R U . . .
H24E H 0.910908 1.165218 0.461558 0.078 Uiso 1 1 calc R U . . .
H24F H 0.871467 1.137571 0.380794 0.078 Uiso 1 1 calc R U . . .
C4B C 0.3698(3) 0.8239(2) 0.35924(18) 0.0461(8) Uani 1 1 d . . . . .
H4B1 H 0.332835 0.878972 0.364158 0.055 Uiso 1 1 calc R U . . .
H4B2 H 0.296892 0.772417 0.349721 0.055 Uiso 1 1 calc R U . . .
C25B C 0.3805(4) 0.6549(2) 0.43331(19) 0.0470(8) Uani 1 1 d . . . . .
C20A C 1.0351(3) 0.9050(3) 0.8721(2) 0.0539(9) Uani 1 1 d . . . . .
H20A H 1.112036 0.912259 0.855567 0.065 Uiso 1 1 calc R U . . .
C7B C 0.5177(3) 0.9408(2) 0.60719(19) 0.0475(8) Uani 1 1 d . . . . .
H7B H 0.447945 0.972553 0.602966 0.057 Uiso 1 1 calc R U . . .
C16A C 0.6998(4) 0.6001(2) 0.93129(19) 0.0491(8) Uani 1 1 d . . . . .
H16A H 0.692942 0.559250 0.885677 0.059 Uiso 1 1 calc R U . . .
H16B H 0.617328 0.584211 0.944872 0.059 Uiso 1 1 calc R U . . .
C22A C 0.8613(3) 0.9707(2) 0.91858(17) 0.0385(7) Uani 1 1 d . . . . .
C7A C 0.5943(4) 0.9723(3) 1.1768(2) 0.0579(10) Uani 1 1 d . . . . .
H7A H 0.521632 1.001387 1.178809 0.069 Uiso 1 1 calc R U . . .
C9A C 0.7989(4) 0.9434(3) 1.23180(18) 0.0580(10) Uani 1 1 d . . . . .
H9A H 0.865807 0.954009 1.271631 0.070 Uiso 1 1 calc R U . . .
C9B C 0.6955(4) 0.9004(3) 0.67796(18) 0.0508(8) Uani 1 1 d . . . . .
H9B H 0.744495 0.904760 0.721702 0.061 Uiso 1 1 calc R U . . .
C8A C 0.6904(5) 0.9866(3) 1.2348(2) 0.0677(11) Uani 1 1 d . . . . .
H8A H 0.683889 1.025123 1.276473 0.081 Uiso 1 1 calc R U . . .
C21A C 0.9764(3) 0.9801(2) 0.89483(19) 0.0481(8) Uani 1 1 d . . . . .
H21A H 1.015694 1.037261 0.893942 0.058 Uiso 1 1 calc R U . . .
C12A C 1.0220(5) 0.8583(3) 1.2235(2) 0.0762(13) Uani 1 1 d . . . . .
H12A H 1.087939 0.822471 1.212387 0.114 Uiso 1 1 calc R U . . .
H12B H 1.062462 0.922042 1.238054 0.114 Uiso 1 1 calc R U . . .
H12C H 0.988042 0.843473 1.259971 0.114 Uiso 1 1 calc R U . . .
C8B C 0.5909(4) 0.9480(3) 0.6710(2) 0.0584(10) Uani 1 1 d . . . . .
H8B H 0.571295 0.984652 0.709967 0.070 Uiso 1 1 calc R U . . .
C3B C 0.4410(4) 0.8103(3) 0.30176(19) 0.0498(8) Uani 1 1 d . . . . .
H3B1 H 0.376104 0.793746 0.257765 0.060 Uiso 1 1 calc R U . . .
H3B2 H 0.501468 0.866587 0.306837 0.060 Uiso 1 1 calc R U . . .
C4A C 0.3810(3) 0.8641(3) 0.9355(2) 0.0528(9) Uani 1 1 d . . . . .
H4A1 H 0.414359 0.908140 0.913942 0.063 Uiso 1 1 calc R U . . .
H4A2 H 0.304724 0.882316 0.952513 0.063 Uiso 1 1 calc R U . . .
C3A C 0.3409(3) 0.7709(3) 0.8849(2) 0.0570(10) Uani 1 1 d . . . . .
H3A1 H 0.282267 0.772215 0.842790 0.068 Uiso 1 1 calc R U . . .
H3A2 H 0.292665 0.729339 0.903902 0.068 Uiso 1 1 calc R U . . .
C2B C 0.6177(4) 0.7427(3) 0.26111(19) 0.0573(9) Uani 1 1 d . . . . .
H2B1 H 0.679254 0.800388 0.280946 0.086 Uiso 1 1 calc R U . . .
H2B2 H 0.666362 0.694016 0.259707 0.086 Uiso 1 1 calc R U . . .
H2B3 H 0.571281 0.738051 0.215129 0.086 Uiso 1 1 calc R U . . .
C12B C 0.9066(4) 0.8062(3) 0.6895(2) 0.0627(10) Uani 1 1 d . . . . .
H12D H 0.975283 0.770715 0.684772 0.094 Uiso 1 1 calc R U . . .
H12E H 0.947364 0.868918 0.713891 0.094 Uiso 1 1 calc R U . . .
H12F H 0.848716 0.783252 0.714812 0.094 Uiso 1 1 calc R U . . .
C1B C 0.4254(4) 0.6456(3) 0.2710(2) 0.0617(10) Uani 1 1 d . . . . .
H1B1 H 0.360032 0.639368 0.297560 0.093 Uiso 1 1 calc R U . . .
H1B2 H 0.380455 0.641704 0.224980 0.093 Uiso 1 1 calc R U . . .
H1B3 H 0.475537 0.597669 0.269558 0.093 Uiso 1 1 calc R U . . .
C18A C 0.8631(3) 0.8097(2) 0.89962(16) 0.0379(7) Uani 1 1 d . . . . .
C23B C 0.8279(3) 0.89512(19) 0.40800(14) 0.0298(6) Uani 1 1 d . . . . .
C11A C 0.7097(3) 0.86766(19) 1.10812(15) 0.0340(6) Uani 1 1 d . . . . .
C25A C 0.4285(3) 0.6789(2) 1.03078(17) 0.0424(7) Uani 1 1 d . . . . .
C17B C 0.8661(3) 0.7370(2) 0.39149(16) 0.0380(7) Uani 1 1 d . . . . .
H17B H 0.928827 0.699694 0.385262 0.046 Uiso 1 1 calc R U . . .
C10B C 0.7264(3) 0.8473(2) 0.62075(16) 0.0371(7) Uani 1 1 d . . . . .
C6A C 0.6025(3) 0.9139(2) 1.11288(17) 0.0410(7) Uani 1 1 d . . . . .
C17A C 0.8146(3) 0.7212(2) 0.90385(16) 0.0409(7) Uani 1 1 d . . . . .
H17A H 0.859834 0.675736 0.886346 0.049 Uiso 1 1 calc R U . . .
C21B C 1.0175(3) 1.0140(2) 0.41850(16) 0.0377(7) Uani 1 1 d . . . . .
H21B H 1.052568 1.074714 0.424002 0.045 Uiso 1 1 calc R U . . .
C5B C 0.4596(3) 0.8794(2) 0.48198(17) 0.0362(7) Uani 1 1 d . . . . .
H5B H 0.391025 0.912439 0.483088 0.043 Uiso 1 1 calc R U . . .
C24A C 0.8518(5) 1.1282(3) 0.9392(3) 0.0717(13) Uani 1 1 d . . . . .
H24A H 0.797288 1.170538 0.955883 0.108 Uiso 1 1 calc R U . . .
H24B H 0.941325 1.147642 0.968110 0.108 Uiso 1 1 calc R U . . .
H24C H 0.854325 1.126033 0.892786 0.108 Uiso 1 1 calc R U . . .
C2A C 0.5127(4) 0.7808(3) 0.81934(18) 0.0556(9) Uani 1 1 d . . . . .
H2A1 H 0.536467 0.845953 0.839230 0.083 Uiso 1 1 calc R U . . .
H2A2 H 0.589745 0.757732 0.808099 0.083 Uiso 1 1 calc R U . . .
H2A3 H 0.442124 0.765501 0.778198 0.083 Uiso 1 1 calc R U . . .
C1A C 0.4296(4) 0.6380(3) 0.8371(2) 0.0618(10) Uani 1 1 d . . . . .
H1A1 H 0.398894 0.609434 0.868676 0.093 Uiso 1 1 calc R U . . .
H1A2 H 0.359643 0.623734 0.795889 0.093 Uiso 1 1 calc R U . . .
H1A3 H 0.507265 0.615965 0.825790 0.093 Uiso 1 1 calc R U . . .
C15A C 0.8163(5) 0.5878(3) 0.9814(2) 0.0663(11) Uani 1 1 d . . . . .
H15A H 0.898100 0.602682 0.966908 0.080 Uiso 1 1 calc R U . . .
H15B H 0.804302 0.523992 0.979816 0.080 Uiso 1 1 calc R U . . .
C14A C 0.7431(5) 0.6118(4) 1.0929(3) 0.0883(17) Uani 1 1 d . . . . .
H14A H 0.651671 0.609238 1.070642 0.133 Uiso 1 1 calc R U . . .
H14B H 0.755010 0.551753 1.093813 0.133 Uiso 1 1 calc R U . . .
H14C H 0.763514 0.652032 1.139310 0.133 Uiso 1 1 calc R U . . .
C13A C 0.9755(5) 0.6508(3) 1.0885(3) 0.0845(15) Uani 1 1 d . . . . .
H13A H 1.032899 0.673347 1.062895 0.127 Uiso 1 1 calc R U . . .
H13B H 0.997017 0.691150 1.134848 0.127 Uiso 1 1 calc R U . . .
H13C H 0.988514 0.590870 1.089350 0.127 Uiso 1 1 calc R U . . .
S1A S 0.33910(12) 0.65921(8) 1.08314(6) 0.0711(3) Uani 1 1 d . . . . .
S1B S 0.24400(15) 0.64419(9) 0.45969(10) 0.1003(5) Uani 1 1 d . . . . .
Co2 Co 0.98491(6) 0.51709(4) 0.77027(3) 0.05688(15) Uani 1 1 d . . . . .
Cl1 Cl 1.07827(10) 0.57997(6) 0.88577(5) 0.0556(2) Uani 1 1 d . . . . .
N5B N 0.7667(3) 0.6138(2) 0.50322(18) 0.0540(8) Uani 1 1 d . . . . .
Cl2 Cl 0.97803(19) 0.36488(8) 0.73723(7) 0.1011(5) Uani 1 1 d . . . . .
S2 S 1.22454(12) 0.67683(9) 0.65115(6) 0.0708(3) Uani 1 1 d . . . . .
S3 S 0.58509(15) 0.60086(10) 0.68864(7) 0.0897(4) Uani 1 1 d . . . . .
C26 C 1.1430(4) 0.6200(3) 0.69113(19) 0.0532(9) Uani 1 1 d . . . . .
C27 C 0.7224(5) 0.5679(3) 0.7265(3) 0.0673(12) Uani 1 1 d . . . . .
N6 N 1.0887(4) 0.5787(3) 0.7188(2) 0.0754(10) Uani 1 1 d . . . . .
N7 N 0.8001(5) 0.5491(3) 0.7501(2) 0.0806(12) Uani 1 1 d . . . . .
H5BN H 0.758(4) 0.666(3) 0.507(2) 0.057(12) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5B C15B C16B 112.7(5) . . ?
N5B C15C C16B 114.2(5) . . ?
O2B Co1B N2B 83.37(9) . . ?
O2B Co1B O1B 90.91(9) . . ?
N2B Co1B O1B 95.93(10) . . ?
O2B Co1B N3B 167.61(10) . . ?
N2B Co1B N3B 84.39(11) . . ?
O1B Co1B N3B 88.48(11) . . ?
O2B Co1B N4B 94.64(9) . . ?
N2B Co1B N4B 178.00(10) . . ?
O1B Co1B N4B 84.21(10) . . ?
N3B Co1B N4B 97.61(11) . . ?
O2B Co1B N1B 88.73(10) . . ?
N2B Co1B N1B 86.21(11) . . ?
O1B Co1B N1B 177.77(10) . . ?
N3B Co1B N1B 92.34(11) . . ?
N4B Co1B N1B 93.63(11) . . ?
O2A Co1A N2A 83.44(10) . . ?
O2A Co1A O1A 88.89(9) . . ?
N2A Co1A O1A 95.54(10) . . ?
O2A Co1A N3A 168.86(11) . . ?
N2A Co1A N3A 86.20(11) . . ?
O1A Co1A N3A 88.04(11) . . ?
O2A Co1A N4A 94.70(10) . . ?
N2A Co1A N4A 177.19(11) . . ?
O1A Co1A N4A 86.53(10) . . ?
N3A Co1A N4A 95.80(11) . . ?
O2A Co1A N1A 92.79(10) . . ?
N2A Co1A N1A 85.23(12) . . ?
O1A Co1A N1A 178.22(10) . . ?
N3A Co1A N1A 90.42(12) . . ?
N4A Co1A N1A 92.76(11) . . ?
C22B O4B C24B 117.3(2) . . ?
C11A O1A Co1A 123.89(19) . . ?
C11B O1B Co1B 124.89(18) . . ?
C10B O3B C12B 116.5(3) . . ?
C10A O3A C12A 117.2(3) . . ?
C23A O2A Co1A 127.22(18) . . ?
C23B O2B Co1B 126.75(18) . . ?
C22A O4A C24A 117.4(3) . . ?
C17B N4B C16B 115.0(3) . . ?
C17B N4B Co1B 122.1(2) . . ?
C16B N4B Co1B 122.8(2) . . ?
C5B N2B C4B 121.9(3) . . ?
C5B N2B Co1B 125.1(2) . . ?
C4B N2B Co1B 113.1(2) . . ?
C5A N2A C4A 120.9(3) . . ?
C5A N2A Co1A 125.7(2) . . ?
C4A N2A Co1A 113.4(2) . . ?
C17A N4A C16A 114.5(3) . . ?
C17A N4A Co1A 122.8(2) . . ?
C16A N4A Co1A 122.6(2) . . ?
C25B N3B Co1B 137.6(3) . . ?
C2B N1B C1B 107.6(3) . . ?
C2B N1B C3B 107.6(3) . . ?
C1B N1B C3B 109.0(3) . . ?
C2B N1B Co1B 113.8(2) . . ?
C1B N1B Co1B 114.8(2) . . ?
C3B N1B Co1B 103.7(2) . . ?
C14A N5A C13A 110.7(4) . . ?
C14A N5A C15A 115.8(4) . . ?
C13A N5A C15A 103.9(3) . . ?
C25A N3A Co1A 148.7(3) . . ?
C1A N1A C2A 107.8(3) . . ?
C1A N1A C3A 107.7(3) . . ?
C2A N1A C3A 109.8(3) . . ?
C1A N1A Co1A 113.6(2) . . ?
C2A N1A Co1A 112.7(2) . . ?
C3A N1A Co1A 105.1(2) . . ?
C23B C18B C19B 120.3(3) . . ?
C23B C18B C17B 121.7(3) . . ?
C19B C18B C17B 118.0(3) . . ?
C20B C19B C18B 120.7(3) . . ?
O1B C11B C6B 125.1(3) . . ?
O1B C11B C10B 117.6(3) . . ?
C6B C11B C10B 117.3(3) . . ?
C7B C6B C11B 119.9(3) . . ?
C7B C6B C5B 117.1(3) . . ?
C11B C6B C5B 122.9(3) . . ?
C19B C20B C21B 120.2(3) . . ?
O3A C10A C9A 124.3(3) . . ?
O3A C10A C11A 114.7(3) . . ?
C9A C10A C11A 121.0(3) . . ?
O4B C22B C21B 125.1(3) . . ?
O4B C22B C23B 114.1(2) . . ?
C21B C22B C23B 120.8(3) . . ?
N2A C5A C6A 125.7(3) . . ?
N4B C16B C15B 109.4(4) . . ?
N4B C16B C15C 115.5(3) . . ?
O2A C23A C18A 124.8(3) . . ?
O2A C23A C22A 117.8(3) . . ?
C18A C23A C22A 117.4(3) . . ?
C20A C19A C18A 120.4(3) . . ?
N2B C4B C3B 107.2(3) . . ?
N3B C25B S1B 178.7(3) . . ?
C19A C20A C21A 120.1(3) . . ?
C8B C7B C6B 121.0(3) . . ?
N4A C16A C15A 111.3(3) . . ?
O4A C22A C21A 124.9(3) . . ?
O4A C22A C23A 114.6(3) . . ?
C21A C22A C23A 120.5(3) . . ?
C8A C7A C6A 121.1(4) . . ?
C8A C9A C10A 121.0(4) . . ?
C10B C9B C8B 120.4(3) . . ?
C7A C8A C9A 119.5(4) . . ?
C22A C21A C20A 121.0(3) . . ?
C7B C8B C9B 120.0(3) . . ?
N1B C3B C4B 109.2(3) . . ?
N2A C4A C3A 106.7(3) . . ?
C4A C3A N1A 108.5(3) . . ?
C23A C18A C19A 120.5(3) . . ?
C23A C18A C17A 121.9(3) . . ?
C19A C18A C17A 117.6(3) . . ?
O2B C23B C18B 124.9(3) . . ?
O2B C23B C22B 117.5(2) . . ?
C18B C23B C22B 117.5(2) . . ?
O1A C11A C6A 125.6(3) . . ?
O1A C11A C10A 117.9(3) . . ?
C6A C11A C10A 116.4(3) . . ?
N3A C25A S1A 179.2(3) . . ?
N4B C17B C18B 128.4(3) . . ?
C9B C10B O3B 124.4(3) . . ?
C9B C10B C11B 121.3(3) . . ?
O3B C10B C11B 114.2(3) . . ?
C11A C6A C7A 121.0(3) . . ?
C11A C6A C5A 123.1(3) . . ?
C7A C6A C5A 115.8(3) . . ?
N4A C17A C18A 128.3(3) . . ?
C22B C21B C20B 120.5(3) . . ?
N2B C5B C6B 126.0(3) . . ?
C16A C15A N5A 113.7(3) . . ?
N6 Co2 N7 104.60(17) . . ?
N6 Co2 Cl2 111.23(13) . . ?
N7 Co2 Cl2 112.84(13) . . ?
N6 Co2 Cl1 109.14(12) . . ?
N7 Co2 Cl1 107.93(13) . . ?
Cl2 Co2 Cl1 110.84(5) . . ?
C15C N5B C14C 116.6(7) . . ?
C15C N5B C13C 112.2(6) . . ?
C14C N5B C13C 113.7(8) . . ?
C15B N5B C14B 109.1(7) . . ?
C15B N5B C13B 108.2(5) . . ?
C14B N5B C13B 105.9(6) . . ?
N6 C26 S2 178.0(4) . . ?
N7 C27 S3 177.5(6) . . ?
C26 N6 Co2 174.2(4) . . ?
C27 N7 Co2 159.8(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
C15B N5B 1.511(8) . ?
C15B C16B 1.515(9) . ?
C13B N5B 1.525(9) . ?
C14B N5B 1.517(10) . ?
C15C N5B 1.452(8) . ?
C15C C16B 1.548(8) . ?
C13C N5B 1.467(10) . ?
C14C N5B 1.458(10) . ?
Co1B O2B 1.8808(19) . ?
Co1B N2B 1.898(2) . ?
Co1B O1B 1.908(2) . ?
Co1B N3B 1.942(3) . ?
Co1B N4B 1.953(2) . ?
Co1B N1B 2.038(3) . ?
Co1A O2A 1.882(2) . ?
Co1A N2A 1.900(3) . ?
Co1A O1A 1.924(2) . ?
Co1A N3A 1.928(3) . ?
Co1A N4A 1.951(3) . ?
Co1A N1A 2.037(3) . ?
O4B C22B 1.370(3) . ?
O4B C24B 1.428(4) . ?
O1A C11A 1.322(4) . ?
O1B C11B 1.317(3) . ?
O3B C10B 1.376(4) . ?
O3B C12B 1.430(4) . ?
O3A C10A 1.375(4) . ?
O3A C12A 1.442(4) . ?
O2A C23A 1.307(3) . ?
O2B C23B 1.304(3) . ?
O4A C22A 1.366(4) . ?
O4A C24A 1.421(4) . ?
N4B C17B 1.288(4) . ?
N4B C16B 1.487(4) . ?
N2B C5B 1.288(4) . ?
N2B C4B 1.460(4) . ?
N2A C5A 1.275(4) . ?
N2A C4A 1.468(4) . ?
N4A C17A 1.288(4) . ?
N4A C16A 1.491(4) . ?
N3B C25B 1.161(4) . ?
N1B C2B 1.485(4) . ?
N1B C1B 1.493(4) . ?
N1B C3B 1.494(4) . ?
N5A C14A 1.458(5) . ?
N5A C13A 1.488(6) . ?
N5A C15A 1.515(5) . ?
N3A C25A 1.160(4) . ?
N1A C1A 1.489(4) . ?
N1A C2A 1.493(4) . ?
N1A C3A 1.500(5) . ?
C18B C23B 1.407(4) . ?
C18B C19B 1.409(4) . ?
C18B C17B 1.432(4) . ?
C19B C20B 1.360(5) . ?
C11B C6B 1.415(4) . ?
C11B C10B 1.421(4) . ?
C6B C7B 1.412(4) . ?
C6B C5B 1.440(4) . ?
C20B C21B 1.399(4) . ?
C10A C9A 1.389(5) . ?
C10A C11A 1.422(4) . ?
C22B C21B 1.372(4) . ?
C22B C23B 1.427(4) . ?
C5A C6A 1.441(5) . ?
C23A C18A 1.410(4) . ?
C23A C22A 1.425(4) . ?
C19A C20A 1.357(5) . ?
C19A C18A 1.418(4) . ?
C4B C3B 1.500(5) . ?
C25B S1B 1.613(4) . ?
C20A C21A 1.397(5) . ?
C7B C8B 1.359(5) . ?
C16A C15A 1.502(6) . ?
C22A C21A 1.378(4) . ?
C7A C8A 1.350(6) . ?
C7A C6A 1.414(5) . ?
C9A C8A 1.385(6) . ?
C9B C10B 1.371(5) . ?
C9B C8B 1.397(5) . ?
C4A C3A 1.489(5) . ?
C18A C17A 1.426(4) . ?
C11A C6A 1.405(4) . ?
C25A S1A 1.616(4) . ?
Co2 N6 1.978(4) . ?
Co2 N7 2.035(5) . ?
Co2 Cl2 2.2601(13) . ?
Co2 Cl1 2.2845(11) . ?
S2 C26 1.622(4) . ?
S3 C27 1.697(6) . ?
C26 N6 1.130(5) . ?
C27 N7 0.978(6) . ?
