#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013742.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_7013742
loop_
_publ_author_name
'Rheingold, Arnold L.'
'Liable-Sands, Louise M'
'Golen, James A.'
'Yap, Glenn P. A.'
'Trofimenko, Swiatoslaw'
_publ_section_title
;
 The coordination chemistry of the
 hydrotris(3-diphenylmethylpyrazol-1-yl)borate (Tp(CHPh2)) ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              598
_journal_page_last               604
_journal_paper_doi               10.1039/b313785f
_journal_year                    2004
_chemical_formula_sum            'C57 H50 B2 Co N12'
_chemical_formula_weight         983.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.110(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6043(14)
_cell_length_b                   21.828(2)
_cell_length_c                   16.7262(18)
_cell_measurement_temperature    173(2)
_cell_volume                     4904.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.829
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24337
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0420
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                7841
_reflns_number_total             10182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313785f.txt
_cod_data_source_block           trof102
_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      P2(1)/n
_cod_database_code               7013742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.33390(2) 0.332956(11) 0.299874(17) 0.01723(10) Uani 1 1 d . . .
B1 B 0.22708(19) 0.29174(10) 0.12559(15) 0.0202(5) Uani 1 1 d . . .
H1 H 0.1924(16) 0.2768(10) 0.0634(14) 0.019(5) Uiso 1 1 d . . .
B2 B 0.4163(2) 0.37844(11) 0.48072(16) 0.0260(6) Uani 1 1 d . . .
H2 H 0.4425(16) 0.3947(9) 0.5421(13) 0.019(5) Uiso 1 1 d . . .
N1 N 0.35773(13) 0.24770(7) 0.23728(10) 0.0186(4) Uani 1 1 d . . .
N2 N 0.30301(13) 0.24319(7) 0.16151(10) 0.0196(4) Uani 1 1 d . . .
N3 N 0.16853(13) 0.32247(7) 0.25595(11) 0.0190(4) Uani 1 1 d . . .
N4 N 0.14686(13) 0.30018(7) 0.17899(11) 0.0200(4) Uani 1 1 d . . .
N5 N 0.34550(13) 0.37657(7) 0.18375(10) 0.0183(4) Uani 1 1 d . . .
N6 N 0.28118(13) 0.35360(7) 0.11988(10) 0.0187(4) Uani 1 1 d . . .
N7 N 0.30891(13) 0.41808(7) 0.35511(11) 0.0216(4) Uani 1 1 d . . .
N8 N 0.34658(14) 0.42686(8) 0.43461(11) 0.0246(4) Uani 1 1 d . . .
N9 N 0.32123(13) 0.28939(7) 0.41143(11) 0.0214(4) Uani 1 1 d . . .
N10 N 0.35982(14) 0.31780(8) 0.48231(11) 0.0236(4) Uani 1 1 d . . .
N11 N 0.48733(14) 0.34792(7) 0.35585(11) 0.0224(4) Uani 1 1 d . . .
N12 N 0.50398(14) 0.36718(8) 0.43469(11) 0.0240(4) Uani 1 1 d . . .
C1 C 0.41910(15) 0.19887(8) 0.24588(13) 0.0201(4) Uani 1 1 d . . .
C2 C 0.40320(18) 0.16325(9) 0.17479(14) 0.0268(5) Uani 1 1 d . . .
H2A H 0.4364 0.1265 0.1644 0.032 Uiso 1 1 calc R . .
C3 C 0.32982(17) 0.19283(9) 0.12391(13) 0.0241(5) Uani 1 1 d . . .
H3A H 0.3023 0.1800 0.0708 0.029 Uiso 1 1 calc R . .
C4 C 0.49025(16) 0.18513(9) 0.32167(13) 0.0204(4) Uani 1 1 d . . .
H4 H 0.4949(16) 0.2233(10) 0.3513(14) 0.021(6) Uiso 1 1 d . . .
C5 C 0.59449(17) 0.16946(9) 0.30180(14) 0.0231(5) Uani 1 1 d . . .
C6 C 0.65363(17) 0.12268(10) 0.33917(14) 0.0267(5) Uani 1 1 d . . .
H6A H 0.6292 0.0978 0.3783 0.032 Uiso 1 1 calc R . .
C7 C 0.74823(18) 0.11140(12) 0.32048(16) 0.0370(6) Uani 1 1 d . . .
H7A H 0.7871 0.0788 0.3464 0.044 Uiso 1 1 calc R . .
C8 C 0.7856(2) 0.14725(14) 0.26460(18) 0.0457(7) Uani 1 1 d . . .
H8A H 0.8505 0.1401 0.2524 0.055 Uiso 1 1 calc R . .
C9 C 0.7275(2) 0.19359(14) 0.22663(18) 0.0463(7) Uani 1 1 d . . .
H9A H 0.7527 0.2186 0.1880 0.056 Uiso 1 1 calc R . .
C10 C 0.63278(19) 0.20427(11) 0.24397(16) 0.0356(6) Uani 1 1 d . . .
H10A H 0.5932 0.2358 0.2160 0.043 Uiso 1 1 calc R . .
C11 C 0.45158(16) 0.13633(9) 0.37419(13) 0.0218(5) Uani 1 1 d . . .
C12 C 0.49207(18) 0.13291(10) 0.45556(14) 0.0275(5) Uani 1 1 d . . .
H12A H 0.5416 0.1616 0.4775 0.033 Uiso 1 1 calc R . .
C13 C 0.46174(19) 0.08839(11) 0.50559(15) 0.0343(6) Uani 1 1 d . . .
H13A H 0.4916 0.0861 0.5608 0.041 Uiso 1 1 calc R . .
C14 C 0.3877(2) 0.04722(11) 0.47475(16) 0.0381(6) Uani 1 1 d . . .
H14A H 0.3664 0.0167 0.5087 0.046 Uiso 1 1 calc R . .
C15 C 0.3454(2) 0.05093(11) 0.39494(17) 0.0391(6) Uani 1 1 d . . .
H15A H 0.2940 0.0231 0.3738 0.047 Uiso 1 1 calc R . .
C16 C 0.37706(17) 0.09511(10) 0.34449(15) 0.0289(5) Uani 1 1 d . . .
H16A H 0.3473 0.0970 0.2892 0.035 Uiso 1 1 calc R . .
C17 C 0.07992(16) 0.33111(8) 0.28066(14) 0.0201(4) Uani 1 1 d . . .
C18 C 0.00286(17) 0.31455(10) 0.21948(14) 0.0277(5) Uani 1 1 d . . .
H18A H -0.0665 0.3161 0.2213 0.033 Uiso 1 1 calc R . .
C19 C 0.04806(16) 0.29562(10) 0.15616(14) 0.0243(5) Uani 1 1 d . . .
H19A H 0.0152 0.2817 0.1050 0.029 Uiso 1 1 calc R . .
C20 C 0.06982(17) 0.35626(9) 0.36323(13) 0.0206(4) Uani 1 1 d . . .
H20 H 0.1351(18) 0.3668(10) 0.3878(14) 0.023(6) Uiso 1 1 d . . .
C21 C 0.01017(16) 0.41625(9) 0.35639(14) 0.0242(5) Uani 1 1 d . . .
C22 C -0.03982(19) 0.43516(11) 0.41806(16) 0.0345(6) Uani 1 1 d . . .
H22A H -0.0422 0.4091 0.4632 0.041 Uiso 1 1 calc R . .
C23 C -0.0869(2) 0.49245(12) 0.41444(18) 0.0431(7) Uani 1 1 d . . .
H23A H -0.1215 0.5047 0.4568 0.052 Uiso 1 1 calc R . .
C24 C -0.0832(2) 0.53096(11) 0.35015(19) 0.0448(7) Uani 1 1 d . . .
H24A H -0.1143 0.5700 0.3483 0.054 Uiso 1 1 calc R . .
C25 C -0.03419(18) 0.51244(11) 0.28841(18) 0.0380(6) Uani 1 1 d . . .
H25A H -0.0315 0.5389 0.2437 0.046 Uiso 1 1 calc R . .
C26 C 0.01134(17) 0.45544(10) 0.29105(16) 0.0302(5) Uani 1 1 d . . .
H26A H 0.0439 0.4430 0.2475 0.036 Uiso 1 1 calc R . .
C27 C 0.02817(16) 0.30849(9) 0.41555(13) 0.0225(5) Uani 1 1 d . . .
C28 C 0.08558(18) 0.28870(10) 0.48632(14) 0.0276(5) Uani 1 1 d . . .
H28A H 0.1497 0.3060 0.5027 0.033 Uiso 1 1 calc R . .
C29 C 0.0513(2) 0.24397(11) 0.53405(15) 0.0343(6) Uani 1 1 d . . .
H29A H 0.0926 0.2301 0.5818 0.041 Uiso 1 1 calc R . .
C30 C -0.0425(2) 0.21958(11) 0.51234(16) 0.0369(6) Uani 1 1 d . . .
H30A H -0.0661 0.1890 0.5449 0.044 Uiso 1 1 calc R . .
C31 C -0.1017(2) 0.23986(11) 0.44325(17) 0.0387(7) Uani 1 1 d . . .
H31A H -0.1670 0.2238 0.4286 0.046 Uiso 1 1 calc R . .
C32 C -0.06665(18) 0.28387(10) 0.39445(15) 0.0309(5) Uani 1 1 d . . .
H32A H -0.1078 0.2972 0.3464 0.037 Uiso 1 1 calc R . .
C33 C 0.38220(15) 0.42911(8) 0.15665(13) 0.0188(4) Uani 1 1 d . . .
C34 C 0.33824(16) 0.43979(9) 0.07666(13) 0.0233(5) Uani 1 1 d . . .
H34A H 0.3493 0.4737 0.0435 0.028 Uiso 1 1 calc R . .
C35 C 0.27533(16) 0.39075(9) 0.05583(13) 0.0211(4) Uani 1 1 d . . .
H35A H 0.2349 0.3845 0.0048 0.025 Uiso 1 1 calc R . .
C36 C 0.46493(16) 0.46332(9) 0.20769(13) 0.0200(4) Uani 1 1 d . . .
H36 H 0.4674(15) 0.4494(9) 0.2602(13) 0.011(5) Uiso 1 1 d . . .
C37 C 0.44771(15) 0.53250(9) 0.20862(13) 0.0199(4) Uani 1 1 d . . .
C38 C 0.42668(18) 0.56051(10) 0.27873(14) 0.0288(5) Uani 1 1 d . . .
H38A H 0.4248 0.5366 0.3259 0.035 Uiso 1 1 calc R . .
C39 C 0.4084(2) 0.62306(10) 0.28032(16) 0.0379(6) Uani 1 1 d . . .
H39A H 0.3935 0.6416 0.3284 0.046 Uiso 1 1 calc R . .
C40 C 0.4119(2) 0.65845(10) 0.21257(17) 0.0366(6) Uani 1 1 d . . .
H40A H 0.3984 0.7011 0.2136 0.044 Uiso 1 1 calc R . .
C41 C 0.43497(19) 0.63148(10) 0.14335(15) 0.0325(6) Uani 1 1 d . . .
H41A H 0.4382 0.6558 0.0967 0.039 Uiso 1 1 calc R . .
C42 C 0.45356(17) 0.56886(9) 0.14153(14) 0.0271(5) Uani 1 1 d . . .
H42A H 0.4704 0.5508 0.0938 0.032 Uiso 1 1 calc R . .
C43 C 0.56669(16) 0.44847(8) 0.18429(13) 0.0207(5) Uani 1 1 d . . .
C44 C 0.65057(17) 0.45340(10) 0.24280(15) 0.0292(5) Uani 1 1 d . . .
H44A H 0.6436 0.4671 0.2955 0.035 Uiso 1 1 calc R . .
C45 C 0.74475(18) 0.43876(11) 0.22626(17) 0.0360(6) Uani 1 1 d . . .
H45A H 0.8010 0.4407 0.2679 0.043 Uiso 1 1 calc R . .
C46 C 0.75585(19) 0.42132(11) 0.14828(17) 0.0371(6) Uani 1 1 d . . .
H46A H 0.8201 0.4121 0.1360 0.045 Uiso 1 1 calc R . .
C47 C 0.67414(19) 0.41741(11) 0.08922(17) 0.0375(6) Uani 1 1 d . . .
H47A H 0.6820 0.4059 0.0358 0.045 Uiso 1 1 calc R . .
C48 C 0.57920(18) 0.43024(10) 0.10683(15) 0.0309(5) Uani 1 1 d . . .
H48A H 0.5228 0.4265 0.0656 0.037 Uiso 1 1 calc R . .
C49 C 0.25088(16) 0.46635(9) 0.33265(15) 0.0257(5) Uani 1 1 d . . .
H49A H 0.2150 0.4726 0.2798 0.031 Uiso 1 1 calc R . .
C50 C 0.25023(19) 0.50632(10) 0.39760(16) 0.0356(6) Uani 1 1 d . . .
H50A H 0.2149 0.5438 0.3980 0.043 Uiso 1 1 calc R . .
C51 C 0.31155(19) 0.47959(10) 0.46034(16) 0.0350(6) Uani 1 1 d . . .
H51A H 0.3270 0.4957 0.5136 0.042 Uiso 1 1 calc R . .
C52 C 0.29168(16) 0.23429(9) 0.43202(15) 0.0261(5) Uani 1 1 d . . .
H52A H 0.2614 0.2044 0.3947 0.031 Uiso 1 1 calc R . .
C53 C 0.31112(18) 0.22625(10) 0.51562(15) 0.0315(6) Uani 1 1 d . . .
H53A H 0.2973 0.1912 0.5456 0.038 Uiso 1 1 calc R . .
C54 C 0.35461(17) 0.28010(10) 0.54525(14) 0.0284(5) Uani 1 1 d . . .
H54A H 0.3772 0.2892 0.6007 0.034 Uiso 1 1 calc R . .
C55 C 0.57697(18) 0.33898(9) 0.33591(16) 0.0286(5) Uani 1 1 d . . .
H55A H 0.5886 0.3258 0.2841 0.034 Uiso 1 1 calc R . .
C56 C 0.65152(19) 0.35151(12) 0.40072(18) 0.0399(6) Uani 1 1 d . . .
H56A H 0.7214 0.3484 0.4022 0.048 Uiso 1 1 calc R . .
C57 C 0.60214(19) 0.36930(11) 0.46181(16) 0.0343(6) Uani 1 1 d . . .
H57A H 0.6322 0.3812 0.5147 0.041 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'
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
N9 Co1 N7 88.21(7) . . ?
N9 Co1 N11 83.96(7) . . ?
N7 Co1 N11 83.70(7) . . ?
N9 Co1 N1 94.49(6) . . ?
N7 Co1 N1 177.16(7) . . ?
N11 Co1 N1 97.42(6) . . ?
N9 Co1 N5 179.01(7) . . ?
N7 Co1 N5 92.54(6) . . ?
N11 Co1 N5 96.75(7) . . ?
N1 Co1 N5 84.74(6) . . ?
N9 Co1 N3 91.44(6) . . ?
N7 Co1 N3 90.59(6) . . ?
N11 Co1 N3 172.76(6) . . ?
N1 Co1 N3 88.49(6) . . ?
N5 Co1 N3 87.92(6) . . ?
N4 B1 N2 110.70(17) . . ?
N4 B1 N6 108.76(16) . . ?
N2 B1 N6 109.23(18) . . ?
N10 B2 N12 107.54(17) . . ?
N10 B2 N8 109.3(2) . . ?
N12 B2 N8 108.87(18) . . ?
C1 N1 N2 106.20(16) . . ?
C1 N1 Co1 139.40(15) . . ?
N2 N1 Co1 113.89(12) . . ?
C3 N2 N1 110.11(17) . . ?
C3 N2 B1 126.65(19) . . ?
N1 N2 B1 123.16(16) . . ?
C17 N3 N4 105.61(18) . . ?
C17 N3 Co1 140.98(15) . . ?
N4 N3 Co1 113.41(12) . . ?
C19 N4 N3 110.63(17) . . ?
C19 N4 B1 126.95(19) . . ?
N3 N4 B1 121.83(17) . . ?
C33 N5 N6 105.86(16) . . ?
C33 N5 Co1 138.17(14) . . ?
N6 N5 Co1 114.02(11) . . ?
C35 N6 N5 110.74(16) . . ?
C35 N6 B1 127.62(19) . . ?
N5 N6 B1 121.63(16) . . ?
C49 N7 N8 106.17(17) . . ?
C49 N7 Co1 134.09(16) . . ?
N8 N7 Co1 119.09(13) . . ?
C51 N8 N7 109.64(19) . . ?
C51 N8 B2 130.4(2) . . ?
N7 N8 B2 119.92(17) . . ?
C52 N9 N10 106.01(18) . . ?
C52 N9 Co1 134.54(16) . . ?
N10 N9 Co1 119.01(12) . . ?
C54 N10 N9 109.89(18) . . ?
C54 N10 B2 129.0(2) . . ?
N9 N10 B2 120.09(17) . . ?
C55 N11 N12 105.58(19) . . ?
C55 N11 Co1 136.64(17) . . ?
N12 N11 Co1 117.55(13) . . ?
C57 N12 N11 109.91(18) . . ?
C57 N12 B2 129.4(2) . . ?
N11 N12 B2 120.55(18) . . ?
N1 C1 C2 109.69(19) . . ?
N1 C1 C4 123.70(18) . . ?
C2 C1 C4 126.59(18) . . ?
C3 C2 C1 105.32(18) . . ?
N2 C3 C2 108.7(2) . . ?
C1 C4 C11 113.04(18) . . ?
C1 C4 C5 110.74(17) . . ?
C11 C4 C5 112.40(16) . . ?
C6 C5 C10 117.4(2) . . ?
C6 C5 C4 123.57(19) . . ?
C10 C5 C4 119.0(2) . . ?
C5 C6 C7 121.3(2) . . ?
C8 C7 C6 120.4(2) . . ?
C9 C8 C7 119.0(2) . . ?
C8 C9 C10 120.8(2) . . ?
C9 C10 C5 121.1(2) . . ?
C12 C11 C16 118.1(2) . . ?
C12 C11 C4 118.9(2) . . ?
C16 C11 C4 123.1(2) . . ?
C11 C12 C13 121.3(2) . . ?
C12 C13 C14 119.8(2) . . ?
C15 C14 C13 119.5(2) . . ?
C14 C15 C16 120.6(2) . . ?
C11 C16 C15 120.7(2) . . ?
N3 C17 C18 110.14(19) . . ?
N3 C17 C20 123.1(2) . . ?
C18 C17 C20 126.78(19) . . ?
C19 C18 C17 105.59(19) . . ?
N4 C19 C18 108.0(2) . . ?
C17 C20 C27 111.78(16) . . ?
C17 C20 C21 111.41(18) . . ?
C27 C20 C21 112.67(17) . . ?
C22 C21 C26 118.0(2) . . ?
C22 C21 C20 121.0(2) . . ?
C26 C21 C20 120.78(19) . . ?
C21 C22 C23 120.6(2) . . ?
C24 C23 C22 120.5(2) . . ?
C23 C24 C25 119.4(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C21 121.1(2) . . ?
C28 C27 C32 118.2(2) . . ?
C28 C27 C20 119.6(2) . . ?
C32 C27 C20 122.1(2) . . ?
C27 C28 C29 121.2(2) . . ?
C30 C29 C28 120.1(2) . . ?
C31 C30 C29 119.5(2) . . ?
C30 C31 C32 120.4(2) . . ?
C27 C32 C31 120.5(2) . . ?
N5 C33 C34 109.68(18) . . ?
N5 C33 C36 120.89(18) . . ?
C34 C33 C36 129.16(17) . . ?
C35 C34 C33 105.47(18) . . ?
N6 C35 C34 108.2(2) . . ?
C33 C36 C37 113.28(18) . . ?
C33 C36 C43 112.11(17) . . ?
C37 C36 C43 110.97(16) . . ?
C42 C37 C38 118.43(18) . . ?
C42 C37 C36 121.91(18) . . ?
C38 C37 C36 119.66(18) . . ?
C39 C38 C37 120.6(2) . . ?
C40 C39 C38 120.4(2) . . ?
C39 C40 C41 119.5(2) . . ?
C40 C41 C42 120.3(2) . . ?
C37 C42 C41 120.7(2) . . ?
C44 C43 C48 118.1(2) . . ?
C44 C43 C36 118.68(19) . . ?
C48 C43 C36 123.2(2) . . ?
C43 C44 C45 121.6(2) . . ?
C46 C45 C44 119.4(2) . . ?
C47 C46 C45 119.9(2) . . ?
C46 C47 C48 120.5(2) . . ?
C43 C48 C47 120.5(2) . . ?
N7 C49 C50 110.6(2) . . ?
C51 C50 C49 104.7(2) . . ?
N8 C51 C50 109.0(2) . . ?
N9 C52 C53 110.9(2) . . ?
C54 C53 C52 104.91(19) . . ?
N10 C54 C53 108.3(2) . . ?
N11 C55 C56 111.2(2) . . ?
C57 C56 C55 104.8(2) . . ?
N12 C57 C56 108.6(2) . . ?
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 N9 2.1255(17) . ?
Co1 N7 2.1264(17) . ?
Co1 N11 2.1730(19) . ?
Co1 N1 2.1844(16) . ?
Co1 N5 2.1912(17) . ?
Co1 N3 2.2649(18) . ?
B1 N4 1.527(3) . ?
B1 N2 1.534(3) . ?
B1 N6 1.548(3) . ?
B2 N10 1.533(3) . ?
B2 N12 1.538(3) . ?
B2 N8 1.543(3) . ?
N1 C1 1.348(2) . ?
N1 N2 1.368(2) . ?
N2 C3 1.345(2) . ?
N3 C17 1.348(3) . ?
N3 N4 1.364(2) . ?
N4 C19 1.342(3) . ?
N5 C33 1.357(2) . ?
N5 N6 1.365(2) . ?
N6 C35 1.336(3) . ?
N7 C49 1.334(3) . ?
N7 N8 1.361(3) . ?
N8 C51 1.342(3) . ?
N9 C52 1.331(3) . ?
N9 N10 1.367(2) . ?
N10 C54 1.347(3) . ?
N11 C55 1.329(3) . ?
N11 N12 1.368(3) . ?
N12 C57 1.341(3) . ?
C1 C2 1.408(3) . ?
C1 C4 1.498(3) . ?
C2 C3 1.367(3) . ?
C4 C11 1.526(3) . ?
C4 C5 1.545(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.394(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.376(4) . ?
C8 C9 1.375(4) . ?
C9 C10 1.385(3) . ?
C11 C12 1.387(3) . ?
C11 C16 1.387(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.387(4) . ?
C14 C15 1.370(4) . ?
C15 C16 1.394(3) . ?
C17 C18 1.392(3) . ?
C17 C20 1.513(3) . ?
C18 C19 1.370(3) . ?
C20 C27 1.527(3) . ?
C20 C21 1.535(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.390(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.372(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.387(3) . ?
C27 C28 1.380(3) . ?
C27 C32 1.390(3) . ?
C28 C29 1.388(3) . ?
C29 C30 1.378(4) . ?
C30 C31 1.373(4) . ?
C31 C32 1.393(3) . ?
C33 C34 1.396(3) . ?
C33 C36 1.500(3) . ?
C34 C35 1.380(3) . ?
C36 C37 1.529(3) . ?
C36 C43 1.532(3) . ?
C37 C42 1.387(3) . ?
C37 C38 1.392(3) . ?
C38 C39 1.389(3) . ?
C39 C40 1.378(4) . ?
C40 C41 1.379(3) . ?
C41 C42 1.391(3) . ?
C43 C44 1.385(3) . ?
C43 C48 1.391(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.390(4) . ?
C46 C47 1.368(4) . ?
C47 C48 1.398(3) . ?
C49 C50 1.394(3) . ?
C50 C51 1.364(4) . ?
C52 C53 1.392(3) . ?
C53 C54 1.373(3) . ?
C55 C56 1.389(4) . ?
C56 C57 1.365(4) . ?
