#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320673.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_4320673
loop_
_publ_author_name
'A. L. Rheingold'
'L. M. Liable-Sands'
'S. Trofimenko'
_publ_section_title
;
 Hydrotris[3-(1-naphthylpyrazol-1-yl)]borate and
 Hydrotris[3-(2-naphthylpyrazol-1-yl)]borate: Two Novel Homoscorpionate
 Ligands of Varying Coordination Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6509
_journal_page_last               6513
_journal_paper_doi               10.1021/ic010751h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C54 H50 B2 Co N12'
_chemical_formula_weight         946.55
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.7491(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7538(3)
_cell_length_b                   16.6928(4)
_cell_length_c                   28.8725(8)
_cell_measurement_temperature    223(2)
_cell_volume                     5135.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15645
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8804
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0725
_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          0.1723
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                3972
_reflns_number_total             7197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010751h_3.cif
_cod_data_source_block           trof48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5135.6(4)
_cod_database_code               4320673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.32494(8) 0.06714(4) 0.81683(3) 0.0307(3) Uani 1 1 d . . .
N1 N 0.3620(5) -0.0590(2) 0.83650(16) 0.0304(12) Uani 1 1 d . . .
N2 N 0.4757(5) -0.0820(2) 0.82421(16) 0.0309(12) Uani 1 1 d . . .
N3 N 0.4888(5) 0.0856(2) 0.86889(16) 0.0331(13) Uani 1 1 d . . .
N4 N 0.5907(5) 0.0391(3) 0.86226(17) 0.0306(12) Uani 1 1 d . . .
N5 N 0.4467(5) 0.0430(3) 0.75526(17) 0.0356(13) Uani 1 1 d . . .
N6 N 0.5641(5) 0.0206(2) 0.77419(17) 0.0318(13) Uani 1 1 d . . .
N7 N 0.1899(5) 0.0986(3) 0.86182(17) 0.0350(13) Uani 1 1 d . . .
N8 N 0.0994(5) 0.1520(3) 0.84299(17) 0.0347(13) Uani 1 1 d . . .
N9 N 0.3338(5) 0.1895(3) 0.79520(16) 0.0329(13) Uani 1 1 d . . .
N10 N 0.2199(5) 0.2296(2) 0.78936(17) 0.0355(13) Uani 1 1 d . . .
N11 N 0.1702(5) 0.0511(3) 0.76431(17) 0.0324(13) Uani 1 1 d . . .
N12 N 0.0845(5) 0.1135(3) 0.75762(18) 0.0360(13) Uani 1 1 d . . .
C1 C 0.4815(6) -0.1630(3) 0.8221(2) 0.0382(17) Uani 1 1 d . . .
H1A H 0.5492 -0.1929 0.8138 0.046 Uiso 1 1 calc R . .
C2 C 0.3722(6) -0.1941(3) 0.8340(2) 0.0390(16) Uani 1 1 d . . .
H2A H 0.3509 -0.2485 0.8357 0.047 Uiso 1 1 calc R . .
C3 C 0.2990(6) -0.1283(3) 0.84327(19) 0.0295(15) Uani 1 1 d . . .
C4 C 0.1774(6) -0.1275(3) 0.8610(2) 0.0364(16) Uani 1 1 d . . .
C5 C 0.1599(6) -0.1722(3) 0.9024(2) 0.0392(16) Uani 1 1 d . . .
C6 C 0.2574(7) -0.2189(4) 0.9286(2) 0.0452(18) Uani 1 1 d . . .
H6A H 0.3358 -0.2242 0.9179 0.054 Uiso 1 1 calc R . .
C7 C 0.2355(9) -0.2559(4) 0.9694(2) 0.064(2) Uani 1 1 d . . .
H7A H 0.2994 -0.2869 0.9861 0.076 Uiso 1 1 calc R . .
C8 C 0.1224(10) -0.2485(5) 0.9863(3) 0.071(3) Uani 1 1 d . . .
H8A H 0.1103 -0.2737 1.0144 0.085 Uiso 1 1 calc R . .
C9 C 0.0276(8) -0.2047(4) 0.9623(3) 0.056(2) Uani 1 1 d . . .
H9A H -0.0497 -0.2013 0.9739 0.068 Uiso 1 1 calc R . .
C10 C 0.0426(7) -0.1641(4) 0.9204(2) 0.0427(18) Uani 1 1 d . . .
C11 C -0.0536(7) -0.1170(4) 0.8964(3) 0.051(2) Uani 1 1 d . . .
H11A H -0.1314 -0.1130 0.9077 0.061 Uiso 1 1 calc R . .
C12 C -0.0347(6) -0.0772(4) 0.8571(2) 0.0457(18) Uani 1 1 d . . .
H12A H -0.0998 -0.0460 0.8414 0.055 Uiso 1 1 calc R . .
C13 C 0.0802(6) -0.0818(3) 0.8395(2) 0.0408(17) Uani 1 1 d . . .
H13A H 0.0910 -0.0530 0.8124 0.049 Uiso 1 1 calc R . .
C14 C 0.6897(7) 0.0538(4) 0.8941(2) 0.0408(17) Uani 1 1 d . . .
H14A H 0.7692 0.0298 0.8959 0.049 Uiso 1 1 calc R . .
C15 C 0.6526(7) 0.1115(4) 0.9243(2) 0.0470(19) Uani 1 1 d . . .
H15A H 0.7016 0.1335 0.9507 0.056 Uiso 1 1 calc R . .
C16 C 0.5294(7) 0.1297(3) 0.9077(2) 0.0346(16) Uani 1 1 d . . .
C17 C 0.4468(6) 0.1887(3) 0.9284(2) 0.0397(16) Uani 1 1 d . . .
C18 C 0.4268(6) 0.1817(3) 0.9761(2) 0.0393(16) Uani 1 1 d . . .
C19 C 0.4767(6) 0.1184(4) 1.0056(2) 0.0434(17) Uani 1 1 d . . .
H19A H 0.5283 0.0797 0.9942 0.052 Uiso 1 1 calc R . .
C20 C 0.4506(7) 0.1130(5) 1.0506(2) 0.057(2) Uani 1 1 d . . .
H20A H 0.4849 0.0709 1.0698 0.068 Uiso 1 1 calc R . .
C21 C 0.3742(7) 0.1690(6) 1.0681(3) 0.064(2) Uani 1 1 d . . .
H21A H 0.3540 0.1633 1.0986 0.077 Uiso 1 1 calc R . .
C22 C 0.3286(7) 0.2316(5) 1.0415(3) 0.064(2) Uani 1 1 d . . .
H22A H 0.2802 0.2706 1.0543 0.077 Uiso 1 1 calc R . .
C23 C 0.3524(6) 0.2394(4) 0.9948(2) 0.0465(18) Uani 1 1 d . . .
C24 C 0.2979(8) 0.3030(4) 0.9660(3) 0.068(2) Uani 1 1 d . . .
H24A H 0.2483 0.3419 0.9784 0.082 Uiso 1 1 calc R . .
C25 C 0.3175(8) 0.3073(4) 0.9214(3) 0.071(3) Uani 1 1 d . . .
H25A H 0.2801 0.3487 0.9023 0.086 Uiso 1 1 calc R . .
C26 C 0.3937(7) 0.2503(4) 0.9024(2) 0.052(2) Uani 1 1 d . . .
H26A H 0.4078 0.2553 0.8711 0.062 Uiso 1 1 calc R . .
C27 C 0.6447(6) 0.0335(3) 0.7435(2) 0.0383(17) Uani 1 1 d . . .
H27A H 0.7316 0.0239 0.7490 0.046 Uiso 1 1 calc R . .
C28 C 0.5802(7) 0.0630(4) 0.7029(2) 0.0465(19) Uani 1 1 d . . .
H28A H 0.6125 0.0765 0.6753 0.056 Uiso 1 1 calc R . .
C29 C 0.4555(7) 0.0686(3) 0.7116(2) 0.0424(18) Uani 1 1 d . . .
C30 C 0.3458(7) 0.0925(4) 0.6773(2) 0.0377(16) Uani 1 1 d . . .
C31 C 0.3081(7) 0.0427(4) 0.6372(2) 0.0457(18) Uani 1 1 d . . .
C32 C 0.3663(8) -0.0317(4) 0.6287(3) 0.066(2) Uani 1 1 d . . .
H32A H 0.4339 -0.0495 0.6503 0.079 Uiso 1 1 calc R . .
C33 C 0.3281(11) -0.0780(5) 0.5908(3) 0.086(3) Uani 1 1 d . . .
H33A H 0.3681 -0.1271 0.5867 0.103 Uiso 1 1 calc R . .
C34 C 0.2296(13) -0.0525(6) 0.5579(4) 0.105(4) Uani 1 1 d . . .
H34A H 0.2047 -0.0834 0.5311 0.126 Uiso 1 1 calc R . .
C35 C 0.1688(10) 0.0178(6) 0.5649(3) 0.084(3) Uani 1 1 d . . .
H35A H 0.1005 0.0335 0.5430 0.101 Uiso 1 1 calc R . .
C36 C 0.2060(8) 0.0669(4) 0.6038(2) 0.053(2) Uani 1 1 d . . .
C37 C 0.1447(7) 0.1396(5) 0.6106(3) 0.058(2) Uani 1 1 d . . .
H37A H 0.0762 0.1557 0.5889 0.070 Uiso 1 1 calc R . .
C38 C 0.1836(7) 0.1871(4) 0.6484(3) 0.0498(19) Uani 1 1 d . . .
H38A H 0.1428 0.2360 0.6521 0.060 Uiso 1 1 calc R . .
C39 C 0.2839(6) 0.1631(4) 0.6816(2) 0.0412(17) Uani 1 1 d . . .
H39A H 0.3093 0.1964 0.7074 0.049 Uiso 1 1 calc R . .
C40 C 0.2409(7) 0.0239(4) 0.9362(2) 0.0454(18) Uani 1 1 d . . .
H40A H 0.3084 0.0025 0.9208 0.068 Uiso 1 1 calc R . .
H40B H 0.1873 -0.0196 0.9438 0.068 Uiso 1 1 calc R . .
H40C H 0.2758 0.0512 0.9646 0.068 Uiso 1 1 calc R . .
C41 C 0.1655(6) 0.0817(3) 0.9044(2) 0.0346(16) Uani 1 1 d . . .
C42 C 0.0599(6) 0.1236(4) 0.9136(2) 0.0454(18) Uani 1 1 d . . .
H42A H 0.0236 0.1222 0.9414 0.055 Uiso 1 1 calc R . .
C43 C 0.0188(7) 0.1673(4) 0.8744(2) 0.0472(19) Uani 1 1 d . . .
C44 C -0.0890(7) 0.2241(4) 0.8646(3) 0.067(2) Uani 1 1 d . . .
H44A H -0.0923 0.2448 0.8331 0.101 Uiso 1 1 calc R . .
H44B H -0.0780 0.2681 0.8868 0.101 Uiso 1 1 calc R . .
H44C H -0.1666 0.1962 0.8677 0.101 Uiso 1 1 calc R . .
C45 C 0.5591(6) 0.2239(3) 0.7942(2) 0.0393(16) Uani 1 1 d . . .
H45A H 0.5712 0.1676 0.8018 0.059 Uiso 1 1 calc R . .
H45B H 0.6040 0.2562 0.8189 0.059 Uiso 1 1 calc R . .
H45C H 0.5908 0.2353 0.7650 0.059 Uiso 1 1 calc R . .
C46 C 0.4210(6) 0.2436(3) 0.7893(2) 0.0318(15) Uani 1 1 d . . .
C47 C 0.3656(6) 0.3180(3) 0.7796(2) 0.0355(16) Uani 1 1 d . . .
H47A H 0.4066 0.3662 0.7741 0.043 Uiso 1 1 calc R . .
C48 C 0.2395(7) 0.3073(3) 0.7796(2) 0.0476(19) Uani 1 1 d . . .
C49 C 0.1327(7) 0.3659(4) 0.7719(3) 0.073(3) Uani 1 1 d . . .
H49A H 0.0550 0.3388 0.7757 0.109 Uiso 1 1 calc R . .
H49B H 0.1270 0.3877 0.7405 0.109 Uiso 1 1 calc R . .
H49C H 0.1474 0.4091 0.7945 0.109 Uiso 1 1 calc R . .
C50 C 0.2058(7) -0.0780(3) 0.7245(2) 0.0497(19) Uani 1 1 d . . .
H50A H 0.2722 -0.0828 0.7506 0.075 Uiso 1 1 calc R . .
H50B H 0.2420 -0.0783 0.6955 0.075 Uiso 1 1 calc R . .
H50C H 0.1483 -0.1227 0.7248 0.075 Uiso 1 1 calc R . .
C51 C 0.1353(6) 0.0000(4) 0.7285(2) 0.0386(17) Uani 1 1 d . . .
C52 C 0.0320(7) 0.0297(4) 0.6999(2) 0.0470(19) Uani 1 1 d . . .
H52A H -0.0097 0.0060 0.6727 0.056 Uiso 1 1 calc R . .
C53 C 0.0025(7) 0.1018(4) 0.7198(2) 0.0439(18) Uani 1 1 d . . .
C54 C -0.1014(7) 0.1605(4) 0.7021(3) 0.065(2) Uani 1 1 d . . .
H54A H -0.1001 0.2051 0.7237 0.098 Uiso 1 1 calc R . .
H54B H -0.1819 0.1337 0.6999 0.098 Uiso 1 1 calc R . .
H54C H -0.0883 0.1802 0.6716 0.098 Uiso 1 1 calc R . .
B1 B 0.5849(7) -0.0217(4) 0.8218(2) 0.0336(18) Uani 1 1 d . . .
H10A H 0.6651 -0.0516 0.8246 0.040 Uiso 1 1 calc R . .
B2 B 0.0983(8) 0.1834(4) 0.7933(3) 0.043(2) Uani 1 1 d . . .
H10B H 0.0262 0.2202 0.7859 0.051 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'
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 N7 86.19(19) . . ?
N11 Co1 N9 88.48(19) . . ?
N7 Co1 N9 90.21(17) . . ?
N11 Co1 N3 177.71(17) . . ?
N7 Co1 N3 95.66(19) . . ?
N9 Co1 N3 90.16(18) . . ?
N11 Co1 N1 99.28(18) . . ?
N7 Co1 N1 101.05(17) . . ?
N9 Co1 N1 166.67(19) . . ?
N3 Co1 N1 81.71(18) . . ?
N11 Co1 N5 84.36(19) . . ?
N7 Co1 N5 169.0(2) . . ?
N9 Co1 N5 83.87(16) . . ?
N3 Co1 N5 93.67(19) . . ?
N1 Co1 N5 86.12(15) . . ?
C3 N1 N2 106.0(4) . . ?
C3 N1 Co1 140.3(4) . . ?
N2 N1 Co1 109.7(3) . . ?
C1 N2 N1 109.8(4) . . ?
C1 N2 B1 127.1(5) . . ?
N1 N2 B1 122.3(4) . . ?
C16 N3 N4 104.3(5) . . ?
C16 N3 Co1 141.6(4) . . ?
N4 N3 Co1 114.2(4) . . ?
C14 N4 N3 112.2(5) . . ?
C14 N4 B1 126.2(5) . . ?
N3 N4 B1 121.7(5) . . ?
C29 N5 N6 106.5(5) . . ?
C29 N5 Co1 139.6(4) . . ?
N6 N5 Co1 108.7(3) . . ?
C27 N6 N5 109.9(5) . . ?
C27 N6 B1 129.6(6) . . ?
N5 N6 B1 120.2(5) . . ?
C41 N7 N8 106.7(5) . . ?
C41 N7 Co1 138.4(4) . . ?
N8 N7 Co1 114.9(3) . . ?
C43 N8 N7 109.7(5) . . ?
C43 N8 B2 129.6(5) . . ?
N7 N8 B2 120.6(5) . . ?
C46 N9 N10 106.5(4) . . ?
C46 N9 Co1 138.2(4) . . ?
N10 N9 Co1 115.0(3) . . ?
C48 N10 N9 109.2(5) . . ?
C48 N10 B2 131.1(6) . . ?
N9 N10 B2 119.7(4) . . ?
C51 N11 N12 104.8(5) . . ?
C51 N11 Co1 137.7(4) . . ?
N12 N11 Co1 116.7(4) . . ?
C53 N12 N11 111.1(5) . . ?
C53 N12 B2 130.9(6) . . ?
N11 N12 B2 118.1(6) . . ?
N2 C1 C2 108.6(5) . . ?
C1 C2 C3 105.9(5) . . ?
N1 C3 C2 109.6(5) . . ?
N1 C3 C4 121.6(5) . . ?
C2 C3 C4 128.7(5) . . ?
C13 C4 C5 119.0(6) . . ?
C13 C4 C3 120.5(5) . . ?
C5 C4 C3 120.4(6) . . ?
C10 C5 C6 118.4(6) . . ?
C10 C5 C4 118.1(6) . . ?
C6 C5 C4 123.3(6) . . ?
C7 C6 C5 119.7(7) . . ?
C8 C7 C6 121.6(8) . . ?
C9 C8 C7 120.2(7) . . ?
C8 C9 C10 121.8(7) . . ?
C11 C10 C9 121.9(7) . . ?
C11 C10 C5 119.9(6) . . ?
C9 C10 C5 118.2(7) . . ?
C12 C11 C10 120.3(6) . . ?
C11 C12 C13 121.1(7) . . ?
C4 C13 C12 121.5(6) . . ?
N4 C14 C15 106.9(6) . . ?
C16 C15 C14 106.1(6) . . ?
N3 C16 C15 110.6(5) . . ?
N3 C16 C17 122.7(6) . . ?
C15 C16 C17 126.6(6) . . ?
C26 C17 C18 119.4(6) . . ?
C26 C17 C16 120.2(5) . . ?
C18 C17 C16 120.3(5) . . ?
C23 C18 C19 118.0(6) . . ?
C23 C18 C17 118.8(6) . . ?
C19 C18 C17 123.2(6) . . ?
C20 C19 C18 120.7(6) . . ?
C19 C20 C21 120.7(7) . . ?
C22 C21 C20 120.2(7) . . ?
C21 C22 C23 121.1(7) . . ?
C18 C23 C22 119.2(7) . . ?
C18 C23 C24 119.8(6) . . ?
C22 C23 C24 120.9(7) . . ?
C25 C24 C23 119.8(7) . . ?
C24 C25 C26 120.9(7) . . ?
C17 C26 C25 121.2(6) . . ?
N6 C27 C28 109.0(6) . . ?
C27 C28 C29 104.8(6) . . ?
N5 C29 C28 109.8(6) . . ?
N5 C29 C30 124.0(6) . . ?
C28 C29 C30 126.1(6) . . ?
C39 C30 C31 119.0(7) . . ?
C39 C30 C29 121.4(6) . . ?
C31 C30 C29 119.6(6) . . ?
C36 C31 C32 116.6(7) . . ?
C36 C31 C30 119.4(6) . . ?
C32 C31 C30 124.0(7) . . ?
C33 C32 C31 122.8(9) . . ?
C32 C33 C34 119.7(9) . . ?
C35 C34 C33 119.8(9) . . ?
C34 C35 C36 121.7(9) . . ?
C35 C36 C37 121.8(8) . . ?
C35 C36 C31 119.2(8) . . ?
C37 C36 C31 119.0(7) . . ?
C38 C37 C36 120.9(7) . . ?
C37 C38 C39 120.3(7) . . ?
C30 C39 C38 121.5(7) . . ?
N7 C41 C42 109.9(6) . . ?
N7 C41 C40 123.4(5) . . ?
C42 C41 C40 126.6(6) . . ?
C43 C42 C41 106.9(6) . . ?
N8 C43 C42 106.7(6) . . ?
N8 C43 C44 122.7(6) . . ?
C42 C43 C44 130.5(6) . . ?
N9 C46 C47 110.0(5) . . ?
N9 C46 C45 122.9(5) . . ?
C47 C46 C45 127.1(5) . . ?
C48 C47 C46 106.3(5) . . ?
N10 C48 C47 108.0(6) . . ?
N10 C48 C49 121.3(6) . . ?
C47 C48 C49 130.7(6) . . ?
N11 C51 C52 110.3(6) . . ?
N11 C51 C50 120.6(6) . . ?
C52 C51 C50 129.1(6) . . ?
C51 C52 C53 105.9(6) . . ?
N12 C53 C52 107.8(6) . . ?
N12 C53 C54 123.9(6) . . ?
C52 C53 C54 128.2(7) . . ?
N6 B1 N4 111.2(5) . . ?
N6 B1 N2 108.5(5) . . ?
N4 B1 N2 110.2(5) . . ?
N8 B2 N10 110.0(6) . . ?
N8 B2 N12 110.8(5) . . ?
N10 B2 N12 109.6(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
Co1 N11 2.112(5) . ?
Co1 N7 2.140(5) . ?
Co1 N9 2.142(4) . ?
Co1 N3 2.178(5) . ?
Co1 N1 2.203(4) . ?
Co1 N5 2.380(5) . ?
N1 C3 1.367(7) . ?
N1 N2 1.373(6) . ?
N2 C1 1.356(7) . ?
N2 B1 1.556(8) . ?
N3 C16 1.362(7) . ?
N3 N4 1.376(6) . ?
N4 C14 1.333(8) . ?
N4 B1 1.542(8) . ?
N5 C29 1.345(7) . ?
N5 N6 1.359(7) . ?
N6 C27 1.337(7) . ?
N6 B1 1.536(8) . ?
N7 C41 1.320(7) . ?
N7 N8 1.377(6) . ?
N8 C43 1.360(7) . ?
N8 B2 1.527(8) . ?
N9 C46 1.329(7) . ?
N9 N10 1.386(6) . ?
N10 C48 1.349(7) . ?
N10 B2 1.535(9) . ?
N11 C51 1.353(8) . ?
N11 N12 1.388(6) . ?
N12 C53 1.322(8) . ?
N12 B2 1.549(9) . ?
C1 C2 1.370(8) . ?
C2 C3 1.398(7) . ?
C3 C4 1.468(8) . ?
C4 C13 1.372(8) . ?
C4 C5 1.443(8) . ?
C5 C10 1.434(9) . ?
C5 C6 1.437(9) . ?
C6 C7 1.379(9) . ?
C7 C8 1.375(12) . ?
C8 C9 1.365(11) . ?
C9 C10 1.413(9) . ?
C10 C11 1.406(10) . ?
C11 C12 1.353(9) . ?
C12 C13 1.400(9) . ?
C14 C15 1.393(8) . ?
C15 C16 1.382(9) . ?
C16 C17 1.503(8) . ?
C17 C26 1.355(9) . ?
C17 C18 1.426(8) . ?
C18 C23 1.407(8) . ?
C18 C19 1.416(9) . ?
C19 C20 1.370(8) . ?
C20 C21 1.383(10) . ?
C21 C22 1.349(11) . ?
C22 C23 1.412(9) . ?
C23 C24 1.425(10) . ?
C24 C25 1.337(10) . ?
C25 C26 1.413(9) . ?
C27 C28 1.372(9) . ?
C28 C29 1.400(9) . ?
C29 C30 1.491(10) . ?
C30 C39 1.368(8) . ?
C30 C31 1.437(9) . ?
C31 C36 1.419(10) . ?
C31 C32 1.426(9) . ?
C32 C33 1.359(11) . ?
C33 C34 1.389(13) . ?
C34 C35 1.371(13) . ?
C35 C36 1.405(11) . ?
C36 C37 1.407(10) . ?
C37 C38 1.368(10) . ?
C38 C39 1.402(9) . ?
C40 C41 1.494(9) . ?
C41 C42 1.390(8) . ?
C42 C43 1.368(9) . ?
C43 C44 1.495(9) . ?
C45 C46 1.509(8) . ?
C46 C47 1.390(8) . ?
C47 C48 1.368(9) . ?
C48 C49 1.502(9) . ?
C50 C51 1.520(9) . ?
C51 C52 1.383(9) . ?
C52 C53 1.387(9) . ?
C53 C54 1.522(9) . ?
