#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000550.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_7000550
loop_
_publ_author_name
'Harding, David J.'
'Harding, Phimphaka'
'Daengngern, Rathawat'
'Yimklan, Saranphong'
'Adams, Harry'
_publ_section_title
;
 Synthesis and characterization of redox-active tris(pyrazolyl)borate
 cobalt complexes
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1314
_journal_paper_doi               10.1039/b815001j
_journal_year                    2009
_chemical_formula_sum            'C60 H45 B Co N6 O2'
_chemical_formula_weight         951.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2103(6)
_cell_length_b                   18.7697(6)
_cell_length_c                   20.6574(6)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.30
_cell_volume                     9454.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+13.5233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                9153
_reflns_number_total             11374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B815001J.txt
_cod_data_source_block           rd0810c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.234085(9) 0.018443(12) 0.205635(12) 0.01930(6) Uani 1 1 d . . .
B1 B 0.13734(7) 0.10937(10) 0.07835(10) 0.0196(3) Uani 1 1 d . . .
H1 H 0.1070 0.1383 0.0380 0.025 Uiso 1 1 calc R . .
O1 O 0.29047(5) 0.02822(7) 0.31794(7) 0.0244(3) Uani 1 1 d . . .
O2 O 0.28082(5) -0.05075(6) 0.19537(7) 0.0236(2) Uani 1 1 d . . .
N1 N 0.16502(5) -0.02025(7) 0.10224(8) 0.0205(3) Uani 1 1 d . . .
N2 N 0.12668(5) 0.02963(7) 0.05556(8) 0.0201(3) Uani 1 1 d . . .
N3 N 0.24083(5) 0.10749(7) 0.15110(7) 0.0198(3) Uani 1 1 d . . .
N4 N 0.19204(5) 0.13400(7) 0.09037(7) 0.0193(3) Uani 1 1 d . . .
N5 N 0.17444(5) 0.07268(7) 0.21653(8) 0.0211(3) Uani 1 1 d . . .
N6 N 0.14136(5) 0.11774(7) 0.15612(8) 0.0202(3) Uani 1 1 d . . .
C1 C 0.14608(7) -0.08346(9) 0.06677(10) 0.0226(3) Uani 1 1 d . . .
C2 C 0.09568(7) -0.07405(10) -0.00353(10) 0.0263(4) Uani 1 1 d . . .
H2 H 0.0744 -0.1090 -0.0398 0.032 Uiso 1 1 calc R . .
C3 C 0.08385(7) -0.00244(9) -0.00827(9) 0.0228(3) Uani 1 1 d . . .
C4 C 0.28058(7) 0.14856(9) 0.15683(9) 0.0214(3) Uani 1 1 d . . .
C5 C 0.25767(7) 0.20191(9) 0.10046(10) 0.0243(3) Uani 1 1 d . . .
H5 H 0.2762 0.2374 0.0925 0.029 Uiso 1 1 calc R . .
C6 C 0.20161(7) 0.19097(9) 0.05894(9) 0.0215(3) Uani 1 1 d . . .
C7 C 0.16178(7) 0.08230(9) 0.26929(9) 0.0222(3) Uani 1 1 d . . .
C8 C 0.12093(7) 0.13407(10) 0.24343(10) 0.0254(3) Uani 1 1 d . . .
H8 H 0.1051 0.1506 0.2692 0.030 Uiso 1 1 calc R . .
C9 C 0.10888(7) 0.15562(9) 0.17176(10) 0.0218(3) Uani 1 1 d . . .
C10 C 0.32612(7) -0.07744(9) 0.24974(10) 0.0218(3) Uani 1 1 d . . .
C11 C 0.35226(7) -0.06056(9) 0.32815(10) 0.0251(3) Uani 1 1 d . . .
H11 H 0.3836 -0.0861 0.3634 0.030 Uiso 1 1 calc R . .
C12 C 0.33453(7) -0.00771(9) 0.35736(9) 0.0222(3) Uani 1 1 d . . .
C13 C 0.36926(7) 0.00984(9) 0.44218(10) 0.0228(3) Uani 1 1 d . . .
C14 C 0.42648(7) 0.00358(10) 0.48540(10) 0.0283(4) Uani 1 1 d . . .
H14 H 0.4438 -0.0129 0.4617 0.034 Uiso 1 1 calc R . .
C15 C 0.45735(8) 0.02177(10) 0.56327(11) 0.0325(4) Uani 1 1 d . . .
H15 H 0.4954 0.0184 0.5913 0.039 Uiso 1 1 calc R . .
C16 C 0.43205(8) 0.04479(11) 0.59940(11) 0.0344(4) Uani 1 1 d . . .
H16 H 0.4529 0.0564 0.6518 0.041 Uiso 1 1 calc R . .
C17 C 0.37531(9) 0.05055(11) 0.55744(11) 0.0340(4) Uani 1 1 d . . .
H17 H 0.3581 0.0655 0.5819 0.041 Uiso 1 1 calc R . .
C18 C 0.34421(8) 0.03405(10) 0.47906(10) 0.0282(4) Uani 1 1 d . . .
H18 H 0.3063 0.0392 0.4509 0.034 Uiso 1 1 calc R . .
C19 C 0.35181(7) -0.12887(9) 0.22350(10) 0.0238(3) Uani 1 1 d . . .
C20 C 0.31834(8) -0.16466(10) 0.15344(11) 0.0277(4) Uani 1 1 d . . .
H20 H 0.2806 -0.1579 0.1253 0.033 Uiso 1 1 calc R . .
C21 C 0.34076(9) -0.21019(11) 0.12528(12) 0.0356(4) Uani 1 1 d . . .
H21 H 0.3180 -0.2347 0.0791 0.043 Uiso 1 1 calc R . .
C22 C 0.39717(9) -0.21914(11) 0.16604(13) 0.0385(5) Uani 1 1 d . . .
H22 H 0.4124 -0.2484 0.1464 0.046 Uiso 1 1 calc R . .
C23 C 0.43050(9) -0.18463(12) 0.23574(13) 0.0379(5) Uani 1 1 d . . .
H23 H 0.4683 -0.1914 0.2635 0.045 Uiso 1 1 calc R . .
C24 C 0.40826(8) -0.13990(11) 0.26490(11) 0.0303(4) Uani 1 1 d . . .
H24 H 0.4311 -0.1172 0.3122 0.036 Uiso 1 1 calc R . .
C25 C 0.17399(7) -0.15170(9) 0.10123(10) 0.0244(3) Uani 1 1 d . . .
C26 C 0.20364(7) -0.16415(10) 0.18092(11) 0.0285(4) Uani 1 1 d . . .
H26 H 0.2067 -0.1282 0.2141 0.034 Uiso 1 1 calc R . .
C27 C 0.22858(8) -0.22948(11) 0.21147(13) 0.0367(4) Uani 1 1 d . . .
H27 H 0.2492 -0.2365 0.2649 0.044 Uiso 1 1 calc R . .
C28 C 0.22273(9) -0.28433(11) 0.16251(14) 0.0418(5) Uani 1 1 d . . .
H28 H 0.2386 -0.3285 0.1828 0.050 Uiso 1 1 calc R . .
C29 C 0.19332(9) -0.27304(11) 0.08359(14) 0.0406(5) Uani 1 1 d . . .
H29 H 0.1893 -0.3097 0.0506 0.049 Uiso 1 1 calc R . .
C30 C 0.16958(8) -0.20704(10) 0.05306(12) 0.0330(4) Uani 1 1 d . . .
H30 H 0.1505 -0.1997 -0.0002 0.040 Uiso 1 1 calc R . .
C31 C 0.03319(7) 0.03473(10) -0.06755(10) 0.0259(4) Uani 1 1 d . . .
C32 C 0.00911(9) 0.01941(12) -0.14578(12) 0.0416(5) Uani 1 1 d . . .
H32 H 0.0255 -0.0135 -0.1605 0.050 Uiso 1 1 calc R . .
C33 C -0.03916(10) 0.05279(15) -0.20202(13) 0.0558(7) Uani 1 1 d . . .
H33 H -0.0551 0.0416 -0.2540 0.067 Uiso 1 1 calc R . .
C34 C -0.06358(8) 0.10223(13) -0.18128(13) 0.0460(5) Uani 1 1 d . . .
H34 H -0.0952 0.1257 -0.2192 0.055 Uiso 1 1 calc R . .
C35 C -0.04094(8) 0.11683(12) -0.10405(12) 0.0354(4) Uani 1 1 d . . .
H35 H -0.0577 0.1497 -0.0898 0.043 Uiso 1 1 calc R . .
C36 C 0.00664(7) 0.08284(10) -0.04750(11) 0.0290(4) Uani 1 1 d . . .
H36 H 0.0211 0.0922 0.0045 0.035 Uiso 1 1 calc R . .
C37 C 0.33976(7) 0.13556(10) 0.21420(9) 0.0240(3) Uani 1 1 d . . .
C38 C 0.37240(7) 0.18984(11) 0.26470(11) 0.0305(4) Uani 1 1 d . . .
H38 H 0.3565 0.2331 0.2639 0.037 Uiso 1 1 calc R . .
C39 C 0.42853(8) 0.17990(12) 0.31628(11) 0.0356(4) Uani 1 1 d . . .
H39 H 0.4501 0.2164 0.3497 0.043 Uiso 1 1 calc R . .
C40 C 0.45200(7) 0.11597(12) 0.31765(11) 0.0361(5) Uani 1 1 d . . .
H40 H 0.4894 0.1089 0.3529 0.043 Uiso 1 1 calc R . .
C41 C 0.42016(7) 0.06190(11) 0.26675(12) 0.0337(4) Uani 1 1 d . . .
H41 H 0.4363 0.0189 0.2674 0.040 Uiso 1 1 calc R . .
C42 C 0.36398(7) 0.07208(10) 0.21461(10) 0.0275(4) Uani 1 1 d . . .
H42 H 0.3427 0.0361 0.1800 0.033 Uiso 1 1 calc R . .
C43 C 0.15778(7) 0.22899(10) -0.01028(10) 0.0247(3) Uani 1 1 d . . .
C44 C 0.11883(8) 0.19180(11) -0.07645(10) 0.0312(4) Uani 1 1 d . . .
H44 H 0.1196 0.1423 -0.0771 0.037 Uiso 1 1 calc R . .
C45 C 0.07874(9) 0.22891(13) -0.14156(12) 0.0426(5) Uani 1 1 d . . .
H45 H 0.0526 0.2041 -0.1857 0.051 Uiso 1 1 calc R . .
C46 C 0.07754(9) 0.30222(14) -0.14108(13) 0.0450(6) Uani 1 1 d . . .
H46 H 0.0506 0.3267 -0.1849 0.054 Uiso 1 1 calc R . .
C47 C 0.11610(9) 0.33960(12) -0.07591(13) 0.0419(5) Uani 1 1 d . . .
H47 H 0.1152 0.3891 -0.0758 0.050 Uiso 1 1 calc R . .
C48 C 0.15610(8) 0.30307(10) -0.01065(12) 0.0319(4) Uani 1 1 d . . .
H48 H 0.1821 0.3283 0.0333 0.038 Uiso 1 1 calc R . .
C49 C 0.18661(7) 0.04086(10) 0.34168(10) 0.0241(3) Uani 1 1 d . . .
C50 C 0.19704(8) 0.07276(11) 0.40942(10) 0.0316(4) Uani 1 1 d . . .
H50 H 0.1900 0.1211 0.4095 0.038 Uiso 1 1 calc R . .
C51 C 0.21787(9) 0.03311(13) 0.47699(12) 0.0403(5) Uani 1 1 d . . .
H51 H 0.2250 0.0550 0.5220 0.048 Uiso 1 1 calc R . .
C52 C 0.22798(8) -0.03840(13) 0.47711(12) 0.0407(5) Uani 1 1 d . . .
H52 H 0.2420 -0.0649 0.5223 0.049 Uiso 1 1 calc R . .
C53 C 0.21741(8) -0.07115(11) 0.41011(12) 0.0379(5) Uani 1 1 d . . .
H53 H 0.2240 -0.1196 0.4103 0.045 Uiso 1 1 calc R . .
C54 C 0.19695(7) -0.03169(10) 0.34265(11) 0.0288(4) Uani 1 1 d . . .
H54 H 0.1901 -0.0539 0.2979 0.035 Uiso 1 1 calc R . .
C55 C 0.06882(7) 0.20904(9) 0.11862(9) 0.0226(3) Uani 1 1 d . . .
C56 C 0.08105(7) 0.25844(9) 0.08005(10) 0.0263(4) Uani 1 1 d . . .
H56 H 0.1157 0.2585 0.0881 0.032 Uiso 1 1 calc R . .
C57 C 0.04207(8) 0.30772(10) 0.02968(11) 0.0319(4) Uani 1 1 d . . .
H57 H 0.0504 0.3396 0.0031 0.038 Uiso 1 1 calc R . .
C58 C -0.00918(8) 0.30954(11) 0.01885(11) 0.0348(4) Uani 1 1 d . . .
H58 H -0.0352 0.3427 -0.0146 0.042 Uiso 1 1 calc R . .
C59 C -0.02128(8) 0.26164(11) 0.05820(11) 0.0346(4) Uani 1 1 d . . .
H59 H -0.0554 0.2630 0.0516 0.042 Uiso 1 1 calc R . .
C60 C 0.01717(7) 0.21152(10) 0.10748(10) 0.0278(4) Uani 1 1 d . . .
H60 H 0.0085 0.1793 0.1333 0.033 Uiso 1 1 calc R . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O2 Co1 O1 90.49(5) . . ?
O2 Co1 N3 101.09(5) . . ?
O1 Co1 N3 107.08(5) . . ?
O2 Co1 N1 89.84(5) . . ?
O1 Co1 N1 159.51(5) . . ?
N3 Co1 N1 92.94(5) . . ?
O2 Co1 N5 167.43(5) . . ?
O1 Co1 N5 91.88(5) . . ?
N3 Co1 N5 90.00(5) . . ?
N1 Co1 N5 83.65(5) . . ?
N4 B1 N2 110.78(13) . . ?
N4 B1 N6 108.70(13) . . ?
N2 B1 N6 107.48(13) . . ?
N4 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
C12 O1 Co1 126.59(11) . . ?
C10 O2 Co1 127.30(11) . . ?
C1 N1 N2 106.77(13) . . ?
C1 N1 Co1 137.42(11) . . ?
N2 N1 Co1 115.80(10) . . ?
C3 N2 N1 109.85(13) . . ?
C3 N2 B1 130.26(14) . . ?
N1 N2 B1 119.85(13) . . ?
C4 N3 N4 106.53(13) . . ?
C4 N3 Co1 138.30(11) . . ?
N4 N3 Co1 115.16(10) . . ?
C6 N4 N3 109.83(13) . . ?
C6 N4 B1 128.70(13) . . ?
N3 N4 B1 119.96(13) . . ?
C7 N5 N6 106.56(13) . . ?
C7 N5 Co1 139.10(11) . . ?
N6 N5 Co1 113.93(10) . . ?
C9 N6 N5 109.93(13) . . ?
C9 N6 B1 129.32(13) . . ?
N5 N6 B1 119.56(13) . . ?
N1 C1 C2 109.70(15) . . ?
N1 C1 C25 123.50(15) . . ?
C2 C1 C25 126.71(16) . . ?
C3 C2 C1 106.05(15) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 107.59(15) . . ?
N2 C3 C31 124.17(16) . . ?
C2 C3 C31 128.12(16) . . ?
N3 C4 C5 110.12(14) . . ?
N3 C4 C37 123.16(15) . . ?
C5 C4 C37 126.70(15) . . ?
C6 C5 C4 105.72(15) . . ?
C6 C5 H5 127.1 . . ?
C4 C5 H5 127.1 . . ?
N4 C6 C5 107.79(14) . . ?
N4 C6 C43 123.18(14) . . ?
C5 C6 C43 128.94(15) . . ?
N5 C7 C8 110.02(15) . . ?
N5 C7 C49 123.44(15) . . ?
C8 C7 C49 126.48(15) . . ?
C9 C8 C7 105.88(15) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N6 C9 C8 107.61(14) . . ?
N6 C9 C55 123.48(15) . . ?
C8 C9 C55 128.91(15) . . ?
O2 C10 C11 124.93(16) . . ?
O2 C10 C19 114.75(14) . . ?
C11 C10 C19 120.30(15) . . ?
C10 C11 C12 124.44(15) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
O1 C12 C11 125.69(15) . . ?
O1 C12 C13 115.22(15) . . ?
C11 C12 C13 119.09(15) . . ?
C18 C13 C14 118.76(16) . . ?
C18 C13 C12 119.34(15) . . ?
C14 C13 C12 121.89(16) . . ?
C15 C14 C13 120.31(17) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.40(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.89(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.06(18) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.56(17) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C24 C19 C20 118.84(16) . . ?
C24 C19 C10 122.27(16) . . ?
C20 C19 C10 118.83(15) . . ?
C21 C20 C19 120.65(18) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.89(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.83(18) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.57(19) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.19(19) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 118.09(17) . . ?
C30 C25 C1 119.57(16) . . ?
C26 C25 C1 122.31(16) . . ?
C27 C26 C25 120.93(18) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.68(19) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.87(19) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 C36 118.09(17) . . ?
C32 C31 C3 120.01(17) . . ?
C36 C31 C3 121.82(16) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.65(19) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.82(18) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C42 C37 C38 119.23(16) . . ?
C42 C37 C4 120.94(15) . . ?
C38 C37 C4 119.65(16) . . ?
C39 C38 C37 120.53(19) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 119.81(18) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.29(17) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.89(19) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 120.22(17) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 119.25(17) . . ?
C48 C43 C6 119.86(17) . . ?
C44 C43 C6 120.86(16) . . ?
C45 C44 C43 119.78(19) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.34(19) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.7(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 118.70(16) . . ?
C54 C49 C7 120.81(16) . . ?
C50 C49 C7 120.37(16) . . ?
C51 C50 C49 120.70(19) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.95(19) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.15(18) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.1(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.38(18) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C56 C55 C60 118.58(16) . . ?
C56 C55 C9 122.13(15) . . ?
C60 C55 C9 119.28(16) . . ?
C57 C56 C55 120.64(17) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C58 C57 C56 120.26(18) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C59 C58 C57 119.47(17) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 120.46(18) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 120.56(18) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
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 O2 1.9784(12) . ?
Co1 O1 1.9802(12) . ?
Co1 N3 2.0847(14) . ?
Co1 N1 2.1011(14) . ?
Co1 N5 2.1340(14) . ?
B1 N4 1.547(2) . ?
B1 N2 1.548(2) . ?
B1 N6 1.553(2) . ?
B1 H1 0.9800 . ?
O1 C12 1.273(2) . ?
O2 C10 1.276(2) . ?
N1 C1 1.343(2) . ?
N1 N2 1.3680(18) . ?
N2 C3 1.360(2) . ?
N3 C4 1.344(2) . ?
N3 N4 1.3724(18) . ?
N4 C6 1.358(2) . ?
N5 C7 1.342(2) . ?
N5 N6 1.3707(18) . ?
N6 C9 1.359(2) . ?
C1 C2 1.398(2) . ?
C1 C25 1.474(2) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C31 1.477(2) . ?
C4 C5 1.396(2) . ?
C4 C37 1.482(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9300 . ?
C6 C43 1.476(2) . ?
C7 C8 1.397(2) . ?
C7 C49 1.474(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9300 . ?
C9 C55 1.472(2) . ?
C10 C11 1.395(2) . ?
C10 C19 1.496(2) . ?
C11 C12 1.400(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.500(2) . ?
C13 C18 1.391(2) . ?
C13 C14 1.401(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.393(2) . ?
C19 C20 1.394(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.394(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.392(3) . ?
C31 C36 1.394(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.384(3) . ?
C37 C38 1.393(2) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.391(3) . ?
C43 C44 1.392(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.393(3) . ?
C49 C50 1.393(2) . ?
C50 C51 1.392(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.390(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.391(2) . ?
C55 C60 1.396(2) . ?
C56 C57 1.389(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.387(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.387(3) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
