#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:23 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704416.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_7704416
loop_
_publ_author_name
'Yi, Gangji'
'Zhang, Chunyang'
'Zhao, Wen'
'Cui, Huihui'
'Chen, Lei'
'Wang, Zhenxing'
'Chen, Xue-Tai'
'Yuan, Aihua'
'Liu, Yuan-Zhong'
'Ouyang, Zhong-Wen'
_publ_section_title
;
 Structure, magnetic anisotropy and relaxation behavior of
 seven-coordinate Co(ii) single-ion magnets perturbed by counter-anions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7620
_journal_page_last               7627
_journal_paper_doi               10.1039/d0dt01232g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C79 H71 B2 Co N7'
_chemical_formula_weight         1198.97
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.402(2)
_cell_angle_beta                 94.625(2)
_cell_angle_gamma                98.023(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1936(4)
_cell_length_b                   13.4238(5)
_cell_length_c                   18.4168(6)
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.914
_cell_measurement_theta_min      2.307
_cell_volume                     3200.92(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45066
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.116
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         13058
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7692
_reflns_number_total             13058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01232g3.cif
_cod_data_source_block           4-BPh4
_cod_depositor_comments
'Adding full bibliography for 7704416--7704418.cif.'
_cod_database_code               7704416
_shelx_shelxl_version_number     2016/6
_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   0.948
_shelx_estimated_absorpt_t_max   0.963
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
Co1 Co 0.79637(3) 0.81693(3) 0.73721(2) 0.04226(12) Uani 1 1 d . . . . .
N1 N 0.75385(16) 0.94837(16) 0.81120(12) 0.0499(6) Uani 1 1 d . . . . .
N2 N 0.64631(16) 0.76387(18) 0.76652(12) 0.0535(6) Uani 1 1 d . . . . .
N3 N 0.82446(17) 0.77408(18) 0.86042(12) 0.0535(6) Uani 1 1 d . . . . .
N4 N 0.93165(18) 0.96061(18) 0.74497(12) 0.0552(6) Uani 1 1 d . . . . .
N5 N 0.75337(16) 0.86636(17) 0.62739(11) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.72502(16) 0.67334(16) 0.66168(11) 0.0477(6) Uani 1 1 d . . . . .
N7 N 0.91655(16) 0.72674(16) 0.72413(11) 0.0453(5) Uani 1 1 d . . . . .
B1 B 0.2825(2) 0.7192(2) 0.53288(17) 0.0484(8) Uani 1 1 d . . . . .
B2 B 0.2761(2) 0.7136(2) 0.03482(15) 0.0398(7) Uani 1 1 d . . . . .
C1 C 0.7966(2) 1.0464(2) 0.78885(17) 0.0590(8) Uani 1 1 d . . . . .
H1A H 0.791594 1.099569 0.827287 0.071 Uiso 1 1 calc R U . . .
H1B H 0.756771 1.059252 0.745008 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9064(2) 1.0482(2) 0.77412(14) 0.0526(7) Uani 1 1 d . . . . .
C3 C 0.9753(3) 1.1367(3) 0.78702(17) 0.0723(9) Uani 1 1 d . . . . .
H3 H 0.955911 1.195424 0.809164 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0731(3) 1.1365(3) 0.7665(2) 0.0932(12) Uani 1 1 d . . . . .
H4 H 1.121197 1.195006 0.774759 0.112 Uiso 1 1 calc R U . . .
C5 C 1.0987(3) 1.0491(4) 0.7338(2) 0.0881(12) Uani 1 1 d . . . . .
H5 H 1.163947 1.047665 0.718326 0.106 Uiso 1 1 calc R U . . .
C6 C 1.0267(3) 0.9633(3) 0.72403(17) 0.0701(9) Uani 1 1 d . . . . .
H6 H 1.044900 0.904178 0.701732 0.084 Uiso 1 1 calc R U . . .
C7 C 0.7956(2) 0.9446(2) 0.88752(15) 0.0573(8) Uani 1 1 d . . . . .
H7A H 0.756189 0.981544 0.920057 0.069 Uiso 1 1 calc R U . . .
H7B H 0.865992 0.978892 0.894096 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7940(2) 0.8406(2) 0.90928(15) 0.0575(8) Uani 1 1 d . . . . .
C9 C 0.7694(3) 0.8177(3) 0.97711(19) 0.0951(13) Uani 1 1 d . . . . .
H9 H 0.747554 0.865704 1.009624 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7776(5) 0.7234(4) 0.9963(3) 0.1328(18) Uani 1 1 d . U . . .
H10 H 0.761165 0.706256 1.042141 0.159 Uiso 1 1 calc R U . . .
C11 C 0.8101(4) 0.6544(3) 0.9477(2) 0.1185(16) Uani 1 1 d . . . . .
H11 H 0.816627 0.589744 0.959850 0.142 Uiso 1 1 calc R U . . .
C12 C 0.8330(3) 0.6826(3) 0.88037(19) 0.0754(10) Uani 1 1 d . . . . .
H12 H 0.855389 0.635728 0.847258 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6403(2) 0.9356(2) 0.80597(19) 0.0726(9) Uani 1 1 d . . . . .
H13A H 0.614409 0.959732 0.761055 0.087 Uiso 1 1 calc R U . . .
H13B H 0.618240 0.975404 0.846910 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5977(2) 0.8268(3) 0.80666(18) 0.0691(9) Uani 1 1 d . . . . .
C15 C 0.5157(3) 0.7908(4) 0.8433(2) 0.1118(15) Uani 1 1 d . . . . .
H15 H 0.482668 0.834777 0.871821 0.134 Uiso 1 1 calc R U . . .
C16 C 0.4839(3) 0.6887(4) 0.8367(3) 0.1276(18) Uani 1 1 d . . . . .
H16 H 0.428838 0.662738 0.861157 0.153 Uiso 1 1 calc R U . . .
C17 C 0.5326(3) 0.6240(3) 0.7942(2) 0.0977(13) Uani 1 1 d . . . . .
H17 H 0.510652 0.554555 0.789084 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6148(2) 0.6644(2) 0.75934(16) 0.0623(8) Uani 1 1 d . . . . .
C19 C 0.6761(2) 0.6052(2) 0.71121(16) 0.0601(8) Uani 1 1 d . . . . .
H19A H 0.728197 0.578656 0.740799 0.072 Uiso 1 1 calc R U . . .
H19B H 0.631615 0.548797 0.682993 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6480(2) 0.7020(2) 0.60752(16) 0.0596(8) Uani 1 1 d . . . . .
H20A H 0.585530 0.710331 0.630266 0.072 Uiso 1 1 calc R U . . .
H20B H 0.631318 0.649001 0.567034 0.072 Uiso 1 1 calc R U . . .
C21 C 0.69044(19) 0.7984(2) 0.57988(14) 0.0509(7) Uani 1 1 d . . . . .
C22 C 0.6628(2) 0.8168(3) 0.50896(17) 0.0686(9) Uani 1 1 d . . . . .
H22 H 0.619898 0.767625 0.477395 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6987(3) 0.9076(3) 0.48531(19) 0.0794(10) Uani 1 1 d . . . . .
H23 H 0.679939 0.921510 0.437972 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7632(3) 0.9777(3) 0.53332(18) 0.0733(9) Uani 1 1 d . . . . .
H24 H 0.789175 1.040174 0.519071 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7884(2) 0.9539(2) 0.60224(16) 0.0594(8) Uani 1 1 d . . . . .
H25 H 0.832784 1.001757 0.633905 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8050(2) 0.6310(2) 0.62426(14) 0.0554(7) Uani 1 1 d . . . . .
H26A H 0.813291 0.661162 0.578867 0.066 Uiso 1 1 calc R U . . .
H26B H 0.784413 0.558701 0.612148 0.066 Uiso 1 1 calc R U . . .
C27 C 0.9058(2) 0.64976(19) 0.67094(13) 0.0421(6) Uani 1 1 d . . . . .
C28 C 0.9830(2) 0.5935(2) 0.65829(14) 0.0522(7) Uani 1 1 d . . . . .
H28 H 0.973039 0.540652 0.620742 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0744(2) 0.6151(2) 0.70096(16) 0.0564(7) Uani 1 1 d . . . . .
H29 H 1.127975 0.578815 0.691987 0.068 Uiso 1 1 calc R U . . .
C30 C 1.0857(2) 0.6913(2) 0.75715(15) 0.0555(7) Uani 1 1 d . . . . .
H30 H 1.146820 0.706687 0.787568 0.067 Uiso 1 1 calc R U . . .
C31 C 1.0059(2) 0.7445(2) 0.76802(14) 0.0515(7) Uani 1 1 d . . . . .
H31 H 1.013426 0.794918 0.807158 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3444(2) 0.8117(2) 0.59232(14) 0.0499(7) Uani 1 1 d . . . . .
C33 C 0.4237(2) 0.8831(2) 0.57543(15) 0.0546(7) Uani 1 1 d . . . . .
H33 H 0.448208 0.874386 0.529666 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4676(2) 0.9661(2) 0.62322(17) 0.0662(8) Uani 1 1 d . . . . .
H34 H 0.520230 1.011593 0.608898 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4350(3) 0.9824(3) 0.69103(19) 0.0717(9) Uani 1 1 d . . . . .
H35 H 0.463042 1.039470 0.722646 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3602(3) 0.9127(3) 0.71123(17) 0.0761(10) Uani 1 1 d . . . . .
H36 H 0.338253 0.921437 0.757831 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3164(2) 0.8292(3) 0.66351(16) 0.0679(9) Uani 1 1 d . . . . .
H37 H 0.266163 0.782691 0.679463 0.081 Uiso 1 1 calc R U . . .
C38 C 0.2574(2) 0.6140(2) 0.57013(14) 0.0497(7) Uani 1 1 d . . . . .
C39 C 0.3186(2) 0.5879(3) 0.62907(16) 0.0623(8) Uani 1 1 d . . . . .
H39 H 0.373685 0.634952 0.650783 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3005(3) 0.4946(3) 0.65657(19) 0.0743(10) Uani 1 1 d . . . . .
H40 H 0.342584 0.480365 0.696077 0.089 Uiso 1 1 calc R U . . .
C41 C 0.2199(3) 0.4237(3) 0.6248(2) 0.0782(11) Uani 1 1 d . . . . .
H41 H 0.207650 0.360804 0.642417 0.094 Uiso 1 1 calc R U . . .
C42 C 0.1575(3) 0.4461(2) 0.56694(19) 0.0718(10) Uani 1 1 d . . . . .
H42 H 0.102927 0.398301 0.545335 0.086 Uiso 1 1 calc R U . . .
C43 C 0.1758(2) 0.5392(2) 0.54097(15) 0.0578(8) Uani 1 1 d . . . . .
H43 H 0.131916 0.553082 0.502320 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1729(2) 0.7530(2) 0.50157(14) 0.0481(7) Uani 1 1 d . . . . .
C45 C 0.1137(2) 0.8055(2) 0.54604(17) 0.0660(8) Uani 1 1 d . . . . .
H45 H 0.136625 0.822006 0.595374 0.079 Uiso 1 1 calc R U . . .
C46 C 0.0222(3) 0.8344(3) 0.5202(2) 0.0838(11) Uani 1 1 d . . . . .
H46 H -0.015228 0.868539 0.552368 0.101 Uiso 1 1 calc R U . . .
C47 C -0.0138(3) 0.8134(3) 0.4482(2) 0.0809(10) Uani 1 1 d . . . . .
H47 H -0.073707 0.835776 0.430510 0.097 Uiso 1 1 calc R U . . .
C48 C 0.0398(3) 0.7590(3) 0.4025(2) 0.0813(10) Uani 1 1 d . . . . .
H48 H 0.015187 0.741928 0.353552 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1304(2) 0.7292(2) 0.42919(16) 0.0642(8) Uani 1 1 d . . . . .
H49 H 0.164898 0.691275 0.397178 0.077 Uiso 1 1 calc R U . . .
C50 C 0.3554(2) 0.6980(2) 0.46543(13) 0.0460(6) Uani 1 1 d . . . . .
C51 C 0.3668(2) 0.7607(2) 0.40937(15) 0.0567(7) Uani 1 1 d . . . . .
H51 H 0.329933 0.814849 0.408794 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4311(2) 0.7456(3) 0.35440(15) 0.0634(8) Uani 1 1 d . . . . .
H52 H 0.436010 0.788802 0.317805 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4873(2) 0.6666(3) 0.35419(16) 0.0628(8) Uani 1 1 d . . . . .
H53 H 0.530476 0.656174 0.317573 0.075 Uiso 1 1 calc R U . . .
C54 C 0.4791(2) 0.6034(2) 0.40854(16) 0.0571(8) Uani 1 1 d . . . . .
H54 H 0.517593 0.550421 0.409428 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4134(2) 0.6190(2) 0.46200(15) 0.0506(7) Uani 1 1 d . . . . .
H55 H 0.407619 0.574178 0.497539 0.061 Uiso 1 1 calc R U . . .
C56 C 0.39101(19) 0.76976(19) 0.07081(13) 0.0432(6) Uani 1 1 d . . . . .
C57 C 0.4517(2) 0.7230(2) 0.11969(15) 0.0565(7) Uani 1 1 d . . . . .
H57 H 0.425188 0.659865 0.132545 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5495(2) 0.7667(3) 0.14963(17) 0.0657(9) Uani 1 1 d . . . . .
H58 H 0.586348 0.733214 0.182276 0.079 Uiso 1 1 calc R U . . .
C59 C 0.5921(2) 0.8590(3) 0.13137(18) 0.0663(9) Uani 1 1 d . . . . .
H59 H 0.658294 0.887735 0.150393 0.080 Uiso 1 1 calc R U . . .
C60 C 0.5357(2) 0.9081(2) 0.08475(17) 0.0623(8) Uani 1 1 d . . . . .
H60 H 0.563298 0.971031 0.072124 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4374(2) 0.8644(2) 0.05620(14) 0.0511(7) Uani 1 1 d . . . . .
H61 H 0.400417 0.900456 0.025510 0.061 Uiso 1 1 calc R U . . .
C62 C 0.21136(18) 0.79287(18) -0.00530(13) 0.0389(6) Uani 1 1 d . . . . .
C63 C 0.2466(2) 0.8396(2) -0.06541(14) 0.0477(7) Uani 1 1 d . . . . .
H63 H 0.307265 0.823851 -0.082858 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1958(2) 0.9078(2) -0.09997(15) 0.0543(7) Uani 1 1 d . . . . .
H64 H 0.223573 0.938047 -0.138737 0.065 Uiso 1 1 calc R U . . .
C65 C 0.1046(2) 0.9311(2) -0.07749(16) 0.0577(8) Uani 1 1 d . . . . .
H65 H 0.070362 0.977417 -0.100289 0.069 Uiso 1 1 calc R U . . .
C66 C 0.0650(2) 0.8844(2) -0.02051(15) 0.0563(8) Uani 1 1 d . . . . .
H66 H 0.002318 0.897758 -0.005196 0.068 Uiso 1 1 calc R U . . .
C67 C 0.11821(19) 0.8176(2) 0.01411(13) 0.0459(6) Uani 1 1 d . . . . .
H67 H 0.089618 0.787614 0.052716 0.055 Uiso 1 1 calc R U . . .
C68 C 0.2089(2) 0.6649(2) 0.09774(14) 0.0461(6) Uani 1 1 d . . . . .
C69 C 0.2336(2) 0.6865(2) 0.17285(15) 0.0619(8) Uani 1 1 d . . . . .
H69 H 0.293871 0.729842 0.189856 0.074 Uiso 1 1 calc R U . . .
C70 C 0.1716(4) 0.6457(3) 0.22367(19) 0.0878(12) Uani 1 1 d . . . . .
H70 H 0.191030 0.661841 0.273530 0.105 Uiso 1 1 calc R U . . .
C71 C 0.0829(4) 0.5824(3) 0.2008(3) 0.0986(14) Uani 1 1 d . . . . .
H71 H 0.041621 0.554766 0.234651 0.118 Uiso 1 1 calc R U . . .
C72 C 0.0552(3) 0.5600(3) 0.1278(2) 0.0971(13) Uani 1 1 d . . . . .
H72 H -0.006072 0.517896 0.111347 0.117 Uiso 1 1 calc R U . . .
C73 C 0.1177(3) 0.5997(2) 0.07830(18) 0.0721(9) Uani 1 1 d . . . . .
H73 H 0.097573 0.581719 0.028685 0.086 Uiso 1 1 calc R U . . .
C74 C 0.28805(18) 0.61998(18) -0.02725(13) 0.0390(6) Uani 1 1 d . . . . .
C75 C 0.3626(2) 0.5586(2) -0.02196(18) 0.0743(10) Uani 1 1 d . . . . .
H75 H 0.411467 0.572085 0.018369 0.089 Uiso 1 1 calc R U . . .
C76 C 0.3696(3) 0.4779(3) -0.0728(2) 0.0860(12) Uani 1 1 d . . . . .
H76 H 0.421490 0.438534 -0.065511 0.103 Uiso 1 1 calc R U . . .
C77 C 0.3019(2) 0.4558(2) -0.13297(16) 0.0633(8) Uani 1 1 d . . . . .
H77 H 0.306911 0.402375 -0.167845 0.076 Uiso 1 1 calc R U . . .
C78 C 0.2263(2) 0.5138(2) -0.14111(16) 0.0627(8) Uani 1 1 d . . . . .
H78 H 0.178591 0.500056 -0.182093 0.075 Uiso 1 1 calc R U . . .
C79 C 0.2195(2) 0.5931(2) -0.08909(15) 0.0549(7) Uani 1 1 d . . . . .
H79 H 0.165893 0.630419 -0.096058 0.066 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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
N2 Co1 N7 125.34(9) . . ?
N2 Co1 N5 99.39(8) . . ?
N7 Co1 N5 107.30(8) . . ?
N2 Co1 N1 75.00(8) . . ?
N7 Co1 N1 141.46(8) . . ?
N5 Co1 N1 99.58(8) . . ?
N2 Co1 N6 70.03(8) . . ?
N7 Co1 N6 73.51(8) . . ?
N5 Co1 N6 73.06(8) . . ?
N1 Co1 N6 142.24(8) . . ?
N2 Co1 N3 75.28(8) . . ?
N7 Co1 N3 80.05(8) . . ?
N5 Co1 N3 172.63(8) . . ?
N1 Co1 N3 74.27(8) . . ?
N6 Co1 N3 109.18(8) . . ?
N2 Co1 N4 145.39(9) . . ?
N7 Co1 N4 85.45(8) . . ?
N5 Co1 N4 83.43(8) . . ?
N1 Co1 N4 70.53(8) . . ?
N6 Co1 N4 141.53(8) . . ?
N3 Co1 N4 98.04(7) . . ?
C1 N1 C7 107.6(2) . . ?
C1 N1 C13 111.1(2) . . ?
C7 N1 C13 110.2(2) . . ?
C1 N1 Co1 111.47(16) . . ?
C7 N1 Co1 110.00(16) . . ?
C13 N1 Co1 106.53(16) . . ?
C18 N2 C14 120.7(3) . . ?
C18 N2 Co1 118.28(19) . . ?
C14 N2 Co1 119.12(19) . . ?
C12 N3 C8 117.4(3) . . ?
C12 N3 Co1 126.5(2) . . ?
C8 N3 Co1 112.08(19) . . ?
C6 N4 C2 116.8(3) . . ?
C6 N4 Co1 128.5(2) . . ?
C2 N4 Co1 114.69(19) . . ?
C25 N5 C21 116.2(2) . . ?
C25 N5 Co1 127.11(18) . . ?
C21 N5 Co1 116.53(18) . . ?
C26 N6 C19 112.7(2) . . ?
C26 N6 C20 110.1(2) . . ?
C19 N6 C20 111.4(2) . . ?
C26 N6 Co1 109.77(15) . . ?
C19 N6 Co1 104.49(15) . . ?
C20 N6 Co1 108.06(16) . . ?
C27 N7 C31 117.2(2) . . ?
C27 N7 Co1 120.46(16) . . ?
C31 N7 Co1 122.33(17) . . ?
C38 B1 C44 108.7(2) . . ?
C38 B1 C32 111.9(2) . . ?
C44 B1 C32 108.5(2) . . ?
C38 B1 C50 107.7(2) . . ?
C44 B1 C50 111.1(2) . . ?
C32 B1 C50 109.0(2) . . ?
C68 B2 C62 108.9(2) . . ?
C68 B2 C74 107.5(2) . . ?
C62 B2 C74 108.08(19) . . ?
C68 B2 C56 111.0(2) . . ?
C62 B2 C56 111.5(2) . . ?
C74 B2 C56 109.8(2) . . ?
N1 C1 C2 111.1(2) . . ?
N4 C2 C3 123.0(3) . . ?
N4 C2 C1 116.0(2) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 118.7(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C6 119.0(4) . . ?
N4 C6 C5 123.3(3) . . ?
N1 C7 C8 114.2(2) . . ?
N3 C8 C9 122.8(3) . . ?
N3 C8 C7 115.5(2) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 118.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C10 C11 C12 118.4(4) . . ?
N3 C12 C11 123.0(4) . . ?
N1 C13 C14 110.0(2) . . ?
N2 C14 C15 121.1(3) . . ?
N2 C14 C13 113.5(3) . . ?
C15 C14 C13 125.4(3) . . ?
C16 C15 C14 118.3(4) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C18 118.4(4) . . ?
N2 C18 C17 120.9(3) . . ?
N2 C18 C19 113.8(2) . . ?
C17 C18 C19 125.3(3) . . ?
N6 C19 C18 108.2(2) . . ?
N6 C20 C21 109.5(2) . . ?
N5 C21 C22 122.5(3) . . ?
N5 C21 C20 117.0(2) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C24 118.3(3) . . ?
C25 C24 C23 118.7(3) . . ?
N5 C25 C24 124.4(3) . . ?
N6 C26 C27 111.4(2) . . ?
N7 C27 C28 122.3(2) . . ?
N7 C27 C26 115.8(2) . . ?
C28 C27 C26 121.9(2) . . ?
C29 C28 C27 119.8(3) . . ?
C28 C29 C30 118.8(3) . . ?
C29 C30 C31 119.1(3) . . ?
N7 C31 C30 122.7(3) . . ?
C33 C32 C37 113.9(3) . . ?
C33 C32 B1 123.8(2) . . ?
C37 C32 B1 122.2(2) . . ?
C34 C33 C32 123.3(3) . . ?
C35 C34 C33 120.9(3) . . ?
C34 C35 C36 118.1(3) . . ?
C35 C36 C37 121.0(3) . . ?
C36 C37 C32 122.7(3) . . ?
C43 C38 C39 114.9(3) . . ?
C43 C38 B1 121.3(3) . . ?
C39 C38 B1 123.6(3) . . ?
C40 C39 C38 122.9(3) . . ?
C41 C40 C39 119.5(3) . . ?
C40 C41 C42 119.7(3) . . ?
C41 C42 C43 120.0(3) . . ?
C42 C43 C38 123.0(3) . . ?
C45 C44 C49 114.2(3) . . ?
C45 C44 B1 122.5(2) . . ?
C49 C44 B1 123.3(2) . . ?
C46 C45 C44 122.8(3) . . ?
C47 C46 C45 120.8(3) . . ?
C46 C47 C48 118.7(3) . . ?
C47 C48 C49 119.9(3) . . ?
C48 C49 C44 123.4(3) . . ?
C55 C50 C51 114.8(2) . . ?
C55 C50 B1 122.6(2) . . ?
C51 C50 B1 122.6(2) . . ?
C52 C51 C50 122.8(3) . . ?
C53 C52 C51 119.9(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 119.6(3) . . ?
C54 C55 C50 123.5(3) . . ?
C61 C56 C57 113.8(2) . . ?
C61 C56 B2 124.9(2) . . ?
C57 C56 B2 121.3(2) . . ?
C58 C57 C56 123.0(3) . . ?
C59 C58 C57 120.4(3) . . ?
C60 C59 C58 118.8(3) . . ?
C59 C60 C61 120.2(3) . . ?
C60 C61 C56 123.8(3) . . ?
C67 C62 C63 113.8(2) . . ?
C67 C62 B2 124.9(2) . . ?
C63 C62 B2 121.3(2) . . ?
C64 C63 C62 123.3(3) . . ?
C65 C64 C63 120.4(3) . . ?
C64 C65 C66 118.5(3) . . ?
C65 C66 C67 120.1(3) . . ?
C62 C67 C66 123.9(3) . . ?
C73 C68 C69 114.1(3) . . ?
C73 C68 B2 120.8(2) . . ?
C69 C68 B2 125.1(2) . . ?
C68 C69 C70 122.5(3) . . ?
C71 C70 C69 120.3(3) . . ?
C72 C71 C70 119.1(3) . . ?
C71 C72 C73 119.9(4) . . ?
C72 C73 C68 124.0(3) . . ?
C75 C74 C79 113.1(2) . . ?
C75 C74 B2 124.5(2) . . ?
C79 C74 B2 122.3(2) . . ?
C74 C75 C76 124.1(3) . . ?
C77 C76 C75 120.5(3) . . ?
C76 C77 C78 118.1(3) . . ?
C77 C78 C79 120.6(3) . . ?
C78 C79 C74 123.6(3) . . ?
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 N2 2.138(2) . ?
Co1 N7 2.140(2) . ?
Co1 N5 2.242(2) . ?
Co1 N1 2.287(2) . ?
Co1 N6 2.305(2) . ?
Co1 N3 2.406(2) . ?
Co1 N4 2.423(2) . ?
N1 C1 1.466(3) . ?
N1 C7 1.476(3) . ?
N1 C13 1.478(3) . ?
N2 C18 1.333(4) . ?
N2 C14 1.335(4) . ?
N3 C12 1.331(4) . ?
N3 C8 1.333(3) . ?
N4 C6 1.338(4) . ?
N4 C2 1.342(3) . ?
N5 C25 1.340(3) . ?
N5 C21 1.344(3) . ?
N6 C26 1.457(3) . ?
N6 C19 1.474(3) . ?
N6 C20 1.481(3) . ?
N7 C27 1.339(3) . ?
N7 C31 1.353(3) . ?
B1 C38 1.632(4) . ?
B1 C44 1.651(4) . ?
B1 C32 1.651(4) . ?
B1 C50 1.659(4) . ?
B2 C68 1.644(4) . ?
B2 C62 1.646(4) . ?
B2 C74 1.650(4) . ?
B2 C56 1.653(4) . ?
C1 C2 1.492(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.374(5) . ?
C4 C5 1.365(5) . ?
C5 C6 1.375(5) . ?
C7 C8 1.487(4) . ?
C8 C9 1.367(4) . ?
C9 C10 1.361(5) . ?
C10 C11 1.364(6) . ?
C11 C12 1.375(5) . ?
C13 C14 1.492(4) . ?
C14 C15 1.376(5) . ?
C15 C16 1.367(6) . ?
C16 C17 1.374(6) . ?
C17 C18 1.376(4) . ?
C18 C19 1.495(4) . ?
C20 C21 1.488(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.375(5) . ?
C24 C25 1.364(4) . ?
C26 C27 1.500(4) . ?
C27 C28 1.372(4) . ?
C28 C29 1.365(4) . ?
C29 C30 1.368(4) . ?
C30 C31 1.370(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.362(4) . ?
C35 C36 1.362(5) . ?
C36 C37 1.385(4) . ?
C38 C43 1.400(4) . ?
C38 C39 1.400(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.375(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.378(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.394(4) . ?
C45 C46 1.380(4) . ?
C46 C47 1.361(5) . ?
C47 C48 1.366(5) . ?
C48 C49 1.381(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.397(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.376(4) . ?
C53 C54 1.373(4) . ?
C54 C55 1.384(4) . ?
C56 C61 1.392(4) . ?
C56 C57 1.406(4) . ?
C57 C58 1.388(4) . ?
C58 C59 1.371(4) . ?
C59 C60 1.366(4) . ?
C60 C61 1.386(4) . ?
C62 C67 1.382(3) . ?
C62 C63 1.403(3) . ?
C63 C64 1.380(4) . ?
C64 C65 1.370(4) . ?
C65 C66 1.374(4) . ?
C66 C67 1.384(4) . ?
C68 C73 1.386(4) . ?
C68 C69 1.389(4) . ?
C69 C70 1.393(5) . ?
C70 C71 1.358(5) . ?
C71 C72 1.359(5) . ?
C72 C73 1.373(4) . ?
C74 C75 1.372(4) . ?
C74 C79 1.382(3) . ?
C75 C76 1.382(4) . ?
C76 C77 1.348(4) . ?
C77 C78 1.356(4) . ?
C78 C79 1.381(4) . ?
