#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:13:50 +0100 (jue 24 de mar de 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000403.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_7000403
loop_
_publ_author_name
'Šícha, Václav'
'Plešek, Jaromír'
'Kvíčalová, Magdalena'
'Císařová, Ivana'
'Grüner, Bohumír'
_publ_section_title
;
 Boron(8) substituted nitrilium and ammonium derivatives, versatile
 cobalt bis(1,2-dicarbollide) building blocks for synthetic purposes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              851
_journal_page_last               860
_journal_paper_doi               10.1039/b814941k
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C18 H36 B18 Co N'
_chemical_formula_sum            'C18 H36 B18 Co N'
_chemical_formula_weight         519.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.3098(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6244(2)
_cell_length_b                   12.4912(2)
_cell_length_c                   16.4535(3)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1
_cell_volume                     2687.46(8)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38101
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0328
_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)+(0.0349P)²+2.0205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                10184
_reflns_number_total             10583
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b814941k.txt
_cod_data_source_block           11
_cod_original_cell_volume        2687.45(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7000403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co13 Co -0.02134(2) -0.44298(3) -0.15698(2) 0.01691(8) Uani 1 1 d . . .
C11 C -0.1069(2) -0.5796(2) -0.17573(18) 0.0219(6) Uani 1 1 d . . .
H11 H -0.0996 -0.6139 -0.1127 0.026 Uiso 1 1 calc R . .
C12 C -0.0125(2) -0.5839(2) -0.21761(17) 0.0221(6) Uani 1 1 d . . .
H12 H 0.0612 -0.6211 -0.1849 0.026 Uiso 1 1 calc R . .
B14 B -0.1803(2) -0.4672(2) -0.20403(19) 0.0215(6) Uani 1 1 d . . .
H14 H -0.2227 -0.4248 -0.1659 0.026 Uiso 1 1 calc R . .
B15 B -0.2204(2) -0.5963(3) -0.2482(2) 0.0242(6) Uani 1 1 d . . .
H15 H -0.2869 -0.6362 -0.2361 0.029 Uiso 1 1 calc R . .
B16 B -0.1134(3) -0.6712(2) -0.2544(2) 0.0239(7) Uani 1 1 d . . .
H16 H -0.1096 -0.7587 -0.2463 0.029 Uiso 1 1 calc R . .
B17 B -0.0120(3) -0.4741(2) -0.27961(19) 0.0209(6) Uani 1 1 d . . .
H17 H 0.0556 -0.4361 -0.2912 0.025 Uiso 1 1 calc R . .
B18 B -0.1233(2) -0.3993(2) -0.27549(19) 0.0193(6) Uani 1 1 d . . .
B19 B -0.2334(2) -0.4842(3) -0.3156(2) 0.0248(7) Uani 1 1 d . . .
H19 H -0.3087 -0.4510 -0.3490 0.030 Uiso 1 1 calc R . .
B110 B -0.1909(3) -0.6088(3) -0.3464(2) 0.0246(6) Uani 1 1 d . . .
H110 H -0.2383 -0.6554 -0.3999 0.030 Uiso 1 1 calc R . .
B111 B -0.0550(3) -0.6035(3) -0.3233(2) 0.0264(7) Uani 1 1 d . . .
H111 H -0.0130 -0.6477 -0.3608 0.032 Uiso 1 1 calc R . .
B112 B -0.1294(3) -0.4882(3) -0.3620(2) 0.0238(7) Uani 1 1 d . . .
H112 H -0.1371 -0.4571 -0.4260 0.029 Uiso 1 1 calc R . .
C21 C 0.0763(2) -0.4834(2) -0.04202(17) 0.0214(6) Uani 1 1 d . . .
H21 H 0.0763 -0.5713 -0.0379 0.026 Uiso 1 1 calc R . .
C22 C -0.0213(2) -0.4134(2) -0.03493(16) 0.0214(6) Uani 1 1 d . . .
H22 H -0.0902 -0.4514 -0.0257 0.026 Uiso 1 1 calc R . .
B24 B 0.1379(2) -0.4258(2) -0.10783(19) 0.0218(6) Uani 1 1 d . . .
H24 H 0.1795 -0.4681 -0.1466 0.026 Uiso 1 1 calc R . .
B25 B 0.1884(2) -0.4222(3) 0.0052(2) 0.0255(7) Uani 1 1 d . . .
H25 H 0.2600 -0.4637 0.0375 0.031 Uiso 1 1 calc R . .
B26 B 0.0856(3) -0.4171(3) 0.0515(2) 0.0266(7) Uani 1 1 d . . .
H26 H 0.0897 -0.4548 0.1128 0.032 Uiso 1 1 calc R . .
B27 B -0.0357(2) -0.3004(2) -0.09481(19) 0.0219(6) Uani 1 1 d . . .
H27 H -0.1086 -0.2600 -0.1250 0.026 Uiso 1 1 calc R . .
B28 B 0.0693(2) -0.3024(2) -0.1415(2) 0.0215(6) Uani 1 1 d . . .
H28 H 0.0666 -0.2623 -0.2016 0.026 Uiso 1 1 calc R . .
B29 B 0.1852(2) -0.3033(2) -0.0559(2) 0.0238(6) Uani 1 1 d . . .
H29 H 0.2554 -0.2661 -0.0630 0.029 Uiso 1 1 calc R . .
B210 B 0.1531(3) -0.2982(3) 0.0417(2) 0.0259(7) Uani 1 1 d . . .
H210 H 0.2026 -0.2569 0.0972 0.031 Uiso 1 1 calc R . .
B211 B 0.0169(3) -0.2975(3) 0.0177(2) 0.0265(7) Uani 1 1 d . . .
H211 H -0.0234 -0.2571 0.0584 0.032 Uiso 1 1 calc R . .
B212 B 0.0774(2) -0.2260(3) -0.0475(2) 0.0242(6) Uani 1 1 d . . .
H212 H 0.0773 -0.1380 -0.0488 0.029 Uiso 1 1 calc R . .
N1 N -0.13460(17) -0.2742(2) -0.29684(14) 0.0219(5) Uani 1 1 d . . .
C1A C -0.2460(2) -0.2393(2) -0.3196(2) 0.0292(7) Uani 1 1 d . . .
H1A1 H -0.2812 -0.2696 -0.3743 0.035 Uiso 1 1 calc R . .
H1A2 H -0.2769 -0.2694 -0.2783 0.035 Uiso 1 1 calc R . .
C2A C -0.2639(2) -0.1204(2) -0.32337(18) 0.0250(6) Uani 1 1 d . . .
C3A C -0.2590(2) -0.0622(2) -0.25019(19) 0.0299(7) Uani 1 1 d . . .
H3A H -0.2444 -0.0967 -0.1981 0.036 Uiso 1 1 calc R . .
C4A C -0.2759(2) 0.0471(3) -0.2550(2) 0.0352(7) Uani 1 1 d . . .
H4A H -0.2715 0.0859 -0.2059 0.042 Uiso 1 1 calc R . .
C5A C -0.2992(2) 0.0991(2) -0.3323(2) 0.0359(7) Uani 1 1 d . . .
H5A H -0.3112 0.1725 -0.3353 0.043 Uiso 1 1 calc R . .
C6A C -0.3047(2) 0.0414(3) -0.4047(2) 0.0350(7) Uani 1 1 d . . .
H6A H -0.3197 0.0762 -0.4567 0.042 Uiso 1 1 calc R . .
C7A C -0.2879(2) -0.0682(2) -0.40073(19) 0.0301(7) Uani 1 1 d . . .
H7A H -0.2927 -0.1067 -0.4501 0.036 Uiso 1 1 calc R . .
C1B C -0.0808(2) -0.2430(2) -0.36206(19) 0.0274(6) Uani 1 1 d . . .
H1B1 H -0.1233 -0.2652 -0.4172 0.033 Uiso 1 1 calc R . .
H1B2 H -0.0176 -0.2833 -0.3506 0.033 Uiso 1 1 calc R . .
C2B C -0.0555(2) -0.1252(2) -0.36718(19) 0.0267(6) Uani 1 1 d . . .
C3B C -0.0223(2) -0.0601(2) -0.2970(2) 0.0308(7) Uani 1 1 d . . .
H3B H -0.0175 -0.0874 -0.2434 0.037 Uiso 1 1 calc R . .
C4B C 0.0040(2) 0.0461(3) -0.3060(2) 0.0393(8) Uani 1 1 d . . .
H4B H 0.0252 0.0899 -0.2586 0.047 Uiso 1 1 calc R . .
C5B C -0.0014(3) 0.0865(2) -0.3854(3) 0.0431(9) Uani 1 1 d . . .
H5B H 0.0154 0.1576 -0.3916 0.052 Uiso 1 1 calc R . .
C6B C -0.0318(3) 0.0209(3) -0.4551(3) 0.0430(9) Uani 1 1 d . . .
H6B H -0.0338 0.0475 -0.5084 0.052 Uiso 1 1 calc R . .
C7B C -0.0593(2) -0.0840(2) -0.4466(2) 0.0320(7) Uani 1 1 d . . .
H7B H -0.0805 -0.1274 -0.4943 0.038 Uiso 1 1 calc R . .
Co23 Co 0.38502(2) 0.22591(3) -0.14808(2) 0.01743(8) Uani 1 1 d . . .
C31 C 0.4421(2) 0.3633(2) -0.18378(17) 0.0216(6) Uani 1 1 d . . .
H31 H 0.4942 0.3977 -0.1261 0.026 Uiso 1 1 calc R . .
C32 C 0.3196(2) 0.3653(2) -0.20025(18) 0.0229(6) Uani 1 1 d . . .
H32 H 0.2842 0.4017 -0.1545 0.028 Uiso 1 1 calc R . .
B34 B 0.4830(2) 0.2522(2) -0.22498(19) 0.0219(6) Uani 1 1 d . . .
H34 H 0.5569 0.2112 -0.2003 0.026 Uiso 1 1 calc R . .
B35 B 0.4755(3) 0.3834(3) -0.2742(2) 0.0253(7) Uani 1 1 d . . .
H35 H 0.5446 0.4257 -0.2788 0.030 Uiso 1 1 calc R . .
B36 B 0.3722(3) 0.4541(3) -0.2551(2) 0.0260(7) Uani 1 1 d . . .
H36 H 0.3740 0.5416 -0.2467 0.031 Uiso 1 1 calc R . .
B37 B 0.2624(3) 0.2539(2) -0.2549(2) 0.0241(7) Uani 1 1 d . . .
H37 H 0.1922 0.2143 -0.2500 0.029 Uiso 1 1 calc R . .
B38 B 0.3672(3) 0.1816(3) -0.27615(19) 0.0221(6) Uani 1 1 d . . .
B39 B 0.4254(3) 0.2688(3) -0.3366(2) 0.0265(7) Uani 1 1 d . . .
H39 H 0.4618 0.2365 -0.3832 0.032 Uiso 1 1 calc R . .
B310 B 0.3574(3) 0.3923(3) -0.3539(2) 0.0280(7) Uani 1 1 d . . .
H310 H 0.3491 0.4394 -0.4120 0.034 Uiso 1 1 calc R . .
B311 B 0.2581(3) 0.3845(3) -0.3036(2) 0.0282(7) Uani 1 1 d . . .
H311 H 0.1852 0.4274 -0.3277 0.034 Uiso 1 1 calc R . .
B312 B 0.2900(3) 0.2695(3) -0.3550(2) 0.0279(7) Uani 1 1 d . . .
H312 H 0.2380 0.2376 -0.4137 0.034 Uiso 1 1 calc R . .
C41 C 0.4045(2) 0.2674(2) -0.02411(17) 0.0247(6) Uani 1 1 d . . .
H41 H 0.4095 0.3553 -0.0208 0.030 Uiso 1 1 calc R . .
C42 C 0.4977(2) 0.1961(2) -0.03832(17) 0.0214(6) Uani 1 1 d . . .
H42 H 0.5685 0.2329 -0.0448 0.026 Uiso 1 1 calc R . .
B44 B 0.2884(2) 0.2118(3) -0.0693(2) 0.0257(7) Uani 1 1 d . . .
H44 H 0.2162 0.2554 -0.0950 0.031 Uiso 1 1 calc R . .
B45 B 0.3475(3) 0.2081(3) 0.0422(2) 0.0288(7) Uani 1 1 d . . .
H45 H 0.3140 0.2508 0.0865 0.035 Uiso 1 1 calc R . .
B46 B 0.4813(3) 0.2008(3) 0.0619(2) 0.0274(7) Uani 1 1 d . . .
H46 H 0.5346 0.2381 0.1176 0.033 Uiso 1 1 calc R . .
B47 B 0.4535(2) 0.0829(2) -0.09480(19) 0.0216(6) Uani 1 1 d . . .
H47 H 0.4906 0.0413 -0.1372 0.026 Uiso 1 1 calc R . .
B48 B 0.3162(2) 0.0877(2) -0.1140(2) 0.0232(6) Uani 1 1 d . . .
H48 H 0.2623 0.0482 -0.1683 0.028 Uiso 1 1 calc R . .
B49 B 0.2922(3) 0.0909(3) -0.0125(2) 0.0282(7) Uani 1 1 d . . .
H49 H 0.2221 0.0556 -0.0033 0.034 Uiso 1 1 calc R . .
B410 B 0.4103(3) 0.0834(3) 0.0677(2) 0.0269(7) Uani 1 1 d . . .
H410 H 0.4167 0.0426 0.1282 0.032 Uiso 1 1 calc R . .
B411 B 0.5098(3) 0.0798(3) 0.0174(2) 0.0241(7) Uani 1 1 d . . .
H411 H 0.5824 0.0380 0.0454 0.029 Uiso 1 1 calc R . .
B412 B 0.3937(3) 0.0105(3) -0.0284(2) 0.0244(7) Uani 1 1 d . . .
H412 H 0.3904 -0.0775 -0.0298 0.029 Uiso 1 1 calc R . .
N2 N 0.36208(17) 0.0571(2) -0.29825(14) 0.0219(4) Uani 1 1 d . . .
C1C C 0.4409(3) 0.0270(2) -0.3441(2) 0.0325(7) Uani 1 1 d . . .
H1C1 H 0.4211 0.0603 -0.3996 0.039 Uiso 1 1 calc R . .
H1C2 H 0.5061 0.0576 -0.3131 0.039 Uiso 1 1 calc R . .
C2C C 0.4564(2) -0.0906(2) -0.35572(19) 0.0266(6) Uani 1 1 d . . .
C3C C 0.4438(2) -0.1306(3) -0.4369(2) 0.0356(7) Uani 1 1 d . . .
H3C H 0.4234 -0.0851 -0.4834 0.043 Uiso 1 1 calc R . .
C4C C 0.4616(3) -0.2379(3) -0.4489(2) 0.0403(8) Uani 1 1 d . . .
H4C H 0.4531 -0.2639 -0.5034 0.048 Uiso 1 1 calc R . .
C5C C 0.4916(3) -0.3065(3) -0.3806(2) 0.0407(8) Uani 1 1 d . . .
H5C H 0.5023 -0.3787 -0.3889 0.049 Uiso 1 1 calc R . .
C6C C 0.5058(2) -0.2669(3) -0.2995(2) 0.0375(7) Uani 1 1 d . . .
H6C H 0.5264 -0.3126 -0.2532 0.045 Uiso 1 1 calc R . .
C7C C 0.4894(2) -0.1600(2) -0.2871(2) 0.0328(7) Uani 1 1 d . . .
H7C H 0.5006 -0.1338 -0.2324 0.039 Uiso 1 1 calc R . .
C1D C 0.2539(2) 0.0221(2) -0.34392(19) 0.0284(6) Uani 1 1 d . . .
H1D1 H 0.2074 0.0544 -0.3158 0.034 Uiso 1 1 calc R . .
H1D2 H 0.2364 0.0499 -0.4013 0.034 Uiso 1 1 calc R . .
C2D C 0.2365(2) -0.0974(2) -0.34803(18) 0.0247(6) Uani 1 1 d . . .
C3D C 0.2056(2) -0.1462(2) -0.42599(19) 0.0299(7) Uani 1 1 d . . .
H3D H 0.1954 -0.1048 -0.4746 0.036 Uiso 1 1 calc R . .
C4D C 0.1893(2) -0.2555(2) -0.4336(2) 0.0354(7) Uani 1 1 d . . .
H4D H 0.1680 -0.2875 -0.4867 0.042 Uiso 1 1 calc R . .
C5D C 0.2051(2) -0.3162(2) -0.3609(2) 0.0347(7) Uani 1 1 d . . .
H5D H 0.1966 -0.3901 -0.3652 0.042 Uiso 1 1 calc R . .
C6D C 0.2332(2) -0.2690(3) -0.2827(2) 0.0324(6) Uani 1 1 d . . .
H6D H 0.2423 -0.3107 -0.2343 0.039 Uiso 1 1 calc R . .
C7D C 0.2479(2) -0.1596(2) -0.2753(2) 0.0311(7) Uani 1 1 d . . .
H7D H 0.2654 -0.1274 -0.2222 0.037 Uiso 1 1 calc R . .
H1 H -0.103(3) -0.242(3) -0.250(2) 0.033(9) Uiso 1 1 d . . .
H2 H 0.372(3) 0.020(3) -0.251(2) 0.038(10) 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'
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
C11 Co13 C22 98.20(11) . . ?
C11 Co13 C12 46.77(11) . . ?
C22 Co13 C12 130.71(11) . . ?
C11 Co13 C21 97.40(11) . . ?
C22 Co13 C21 46.78(11) . . ?
C12 Co13 C21 97.26(11) . . ?
C11 Co13 B27 131.18(12) . . ?
C22 Co13 B27 48.59(11) . . ?
C12 Co13 B27 177.90(12) . . ?
C21 Co13 B27 83.34(11) . . ?
C11 Co13 B17 83.44(12) . . ?
C22 Co13 B17 176.63(12) . . ?
C12 Co13 B17 48.84(11) . . ?
C21 Co13 B17 130.18(12) . . ?
B27 Co13 B17 132.01(12) . . ?
C11 Co13 B24 128.86(12) . . ?
C22 Co13 B24 83.56(11) . . ?
C12 Co13 B24 94.59(11) . . ?
C21 Co13 B24 48.47(11) . . ?
B27 Co13 B24 87.31(12) . . ?
B17 Co13 B24 93.12(12) . . ?
C11 Co13 B14 48.70(11) . . ?
C22 Co13 B14 95.96(11) . . ?
C12 Co13 B14 83.82(11) . . ?
C21 Co13 B14 129.68(12) . . ?
B27 Co13 B14 94.24(12) . . ?
B17 Co13 B14 87.34(13) . . ?
B24 Co13 B14 177.46(12) . . ?
C11 Co13 B28 177.90(12) . . ?
C22 Co13 B28 83.83(12) . . ?
C12 Co13 B28 131.31(11) . . ?
C21 Co13 B28 83.57(12) . . ?
B27 Co13 B28 50.72(12) . . ?
B17 Co13 B28 94.51(12) . . ?
B24 Co13 B28 50.68(12) . . ?
B14 Co13 B28 131.79(11) . . ?
C11 Co13 B18 82.96(11) . . ?
C22 Co13 B18 132.54(12) . . ?
C12 Co13 B18 83.46(11) . . ?
C21 Co13 B18 179.26(12) . . ?
B27 Co13 B18 95.93(12) . . ?
B17 Co13 B18 50.48(12) . . ?
B24 Co13 B18 131.70(12) . . ?
B14 Co13 B18 50.17(12) . . ?
B28 Co13 B18 96.09(12) . . ?
C12 C11 B15 112.1(2) . . ?
C12 C11 B16 62.28(18) . . ?
B15 C11 B16 62.51(18) . . ?
C12 C11 B14 112.6(2) . . ?
B15 C11 B14 63.74(18) . . ?
B16 C11 B14 116.2(2) . . ?
C12 C11 Co13 66.69(13) . . ?
B15 C11 Co13 125.73(19) . . ?
B16 C11 Co13 125.41(19) . . ?
B14 C11 Co13 67.66(13) . . ?
C12 C11 H11 121.0 . . ?
B15 C11 H11 116.2 . . ?
B16 C11 H11 115.1 . . ?
B14 C11 H11 117.8 . . ?
Co13 C11 H11 106.7 . . ?
C11 C12 B111 111.1(2) . . ?
C11 C12 B17 111.3(2) . . ?
B111 C12 B17 63.89(17) . . ?
C11 C12 B16 61.40(17) . . ?
B111 C12 B16 62.54(18) . . ?
B17 C12 B16 115.7(2) . . ?
C11 C12 Co13 66.53(13) . . ?
B111 C12 Co13 125.26(18) . . ?
B17 C12 Co13 67.10(13) . . ?
B16 C12 Co13 124.44(19) . . ?
C11 C12 H12 122.0 . . ?
B111 C12 H12 116.3 . . ?
B17 C12 H12 118.3 . . ?
B16 C12 H12 115.6 . . ?
Co13 C12 H12 107.2 . . ?
C11 B14 B19 102.6(2) . . ?
C11 B14 B15 57.27(16) . . ?
B19 B14 B15 59.10(17) . . ?
C11 B14 B18 103.8(2) . . ?
B19 B14 B18 60.47(17) . . ?
B15 B14 B18 107.4(2) . . ?
C11 B14 Co13 63.63(13) . . ?
B19 B14 Co13 118.2(2) . . ?
B15 B14 Co13 116.31(19) . . ?
B18 B14 Co13 65.39(14) . . ?
C11 B14 H14 126.9 . . ?
B19 B14 H14 121.1 . . ?
B15 B14 H14 121.1 . . ?
B18 B14 H14 122.6 . . ?
Co13 B14 H14 111.8 . . ?
C11 B15 B16 59.61(17) . . ?
C11 B15 B19 104.9(2) . . ?
B16 B15 B19 108.9(2) . . ?
C11 B15 B110 105.0(2) . . ?
B16 B15 B110 59.91(19) . . ?
B19 B15 B110 60.43(19) . . ?
C11 B15 B14 58.99(16) . . ?
B16 B15 B14 109.8(2) . . ?
B19 B15 B14 60.35(17) . . ?
B110 B15 B14 109.1(2) . . ?
C11 B15 H15 124.7 . . ?
B16 B15 H15 120.5 . . ?
B19 B15 H15 122.1 . . ?
B110 B15 H15 122.2 . . ?
B14 B15 H15 120.5 . . ?
C11 B16 C12 56.31(16) . . ?
C11 B16 B15 57.88(17) . . ?
C12 B16 B15 103.6(2) . . ?
C11 B16 B110 104.2(2) . . ?
C12 B16 B110 104.3(2) . . ?
B15 B16 B110 60.58(19) . . ?
C11 B16 B111 103.2(2) . . ?
C12 B16 B111 57.77(17) . . ?
B15 B16 B111 108.2(2) . . ?
B110 B16 B111 60.55(19) . . ?
C11 B16 H16 125.6 . . ?
C12 B16 H16 125.4 . . ?
B15 B16 H16 122.2 . . ?
B110 B16 H16 122.6 . . ?
B111 B16 H16 122.4 . . ?
C12 B17 B112 102.7(2) . . ?
C12 B17 B18 104.5(2) . . ?
B112 B17 B18 59.77(18) . . ?
C12 B17 B111 57.49(16) . . ?
B112 B17 B111 59.22(18) . . ?
B18 B17 B111 107.4(2) . . ?
C12 B17 Co13 64.06(13) . . ?
B112 B17 Co13 117.7(2) . . ?
B18 B17 Co13 65.63(14) . . ?
B111 B17 Co13 116.83(19) . . ?
C12 B17 H17 126.4 . . ?
B112 B17 H17 121.6 . . ?
B18 B17 H17 122.6 . . ?
B111 B17 H17 120.8 . . ?
Co13 B17 H17 111.6 . . ?
N1 B18 B112 116.8(2) . . ?
N1 B18 B14 125.0(2) . . ?
B112 B18 B14 107.2(2) . . ?
N1 B18 B17 122.0(2) . . ?
B112 B18 B17 59.90(17) . . ?
B14 B18 B17 107.7(2) . . ?
N1 B18 B19 118.4(2) . . ?
B112 B18 B19 59.73(18) . . ?
B14 B18 B19 59.58(17) . . ?
B17 B18 B19 107.7(2) . . ?
N1 B18 Co13 116.77(18) . . ?
B112 B18 Co13 116.30(19) . . ?
B14 B18 Co13 64.44(13) . . ?
B17 B18 Co13 63.88(14) . . ?
B19 B18 Co13 116.58(18) . . ?
B15 B19 B110 60.17(18) . . ?
B15 B19 B14 60.55(17) . . ?
B110 B19 B14 109.0(2) . . ?
B15 B19 B112 107.1(2) . . ?
B110 B19 B112 59.69(18) . . ?
B14 B19 B112 107.5(2) . . ?
B15 B19 B18 108.1(2) . . ?
B110 B19 B18 108.3(2) . . ?
B14 B19 B18 59.94(17) . . ?
B112 B19 B18 59.72(17) . . ?
B15 B19 H19 121.8 . . ?
B110 B19 H19 121.2 . . ?
B14 B19 H19 121.3 . . ?
B112 B19 H19 122.5 . . ?
B18 B19 H19 121.7 . . ?
B16 B110 B112 107.7(2) . . ?
B16 B110 B15 59.51(19) . . ?
B112 B110 B15 107.0(2) . . ?
B16 B110 B19 107.8(2) . . ?
B112 B110 B19 60.30(19) . . ?
B15 B110 B19 59.40(19) . . ?
B16 B110 B111 59.90(19) . . ?
B112 B110 B111 59.74(19) . . ?
B15 B110 B111 106.8(2) . . ?
B19 B110 B111 107.9(2) . . ?
B16 B110 H110 121.8 . . ?
B112 B110 H110 121.9 . . ?
B15 B110 H110 122.7 . . ?
B19 B110 H110 121.6 . . ?
B111 B110 H110 122.1 . . ?
C12 B111 B16 59.69(17) . . ?
C12 B111 B112 104.3(2) . . ?
B16 B111 B112 107.6(2) . . ?
C12 B111 B110 105.0(2) . . ?
B16 B111 B110 59.55(19) . . ?
B112 B111 B110 59.93(19) . . ?
C12 B111 B17 58.62(17) . . ?
B16 B111 B17 109.1(2) . . ?
B112 B111 B17 60.14(18) . . ?
B110 B111 B17 108.6(2) . . ?
C12 B111 H111 124.6 . . ?
B16 B111 H111 121.1 . . ?
B112 B111 H111 122.8 . . ?
B110 B111 H111 122.3 . . ?
B17 B111 H111 120.9 . . ?
B111 B112 B110 60.33(19) . . ?
B111 B112 B18 109.0(2) . . ?
B110 B112 B18 109.3(2) . . ?
B111 B112 B19 108.1(2) . . ?
B110 B112 B19 60.01(19) . . ?
B18 B112 B19 60.55(18) . . ?
B111 B112 B17 60.64(18) . . ?
B110 B112 B17 109.4(2) . . ?
B18 B112 B17 60.34(17) . . ?
B19 B112 B17 108.7(2) . . ?
B111 B112 H112 121.4 . . ?
B110 B112 H112 121.0 . . ?
B18 B112 H112 120.9 . . ?
B19 B112 H112 121.7 . . ?
B17 B112 H112 121.0 . . ?
C22 C21 B25 112.1(2) . . ?
C22 C21 B24 112.2(2) . . ?
B25 C21 B24 63.79(18) . . ?
C22 C21 B26 62.12(17) . . ?
B25 C21 B26 62.66(18) . . ?
B24 C21 B26 116.0(2) . . ?
C22 C21 Co13 66.43(13) . . ?
B25 C21 Co13 125.62(19) . . ?
B24 C21 Co13 67.48(13) . . ?
B26 C21 Co13 124.96(18) . . ?
C22 C21 H21 121.3 . . ?
B25 C21 H21 116.0 . . ?
B24 C21 H21 118.0 . . ?
B26 C21 H21 115.2 . . ?
Co13 C21 H21 107.0 . . ?
C21 C22 B211 111.0(2) . . ?
C21 C22 B27 111.7(2) . . ?
B211 C22 B27 63.61(18) . . ?
C21 C22 B26 61.70(17) . . ?
B211 C22 B26 62.28(18) . . ?
B27 C22 B26 115.7(2) . . ?
C21 C22 Co13 66.79(13) . . ?
B211 C22 Co13 124.99(18) . . ?
B27 C22 Co13 67.19(14) . . ?
B26 C22 Co13 124.91(18) . . ?
C21 C22 H22 121.7 . . ?
B211 C22 H22 116.8 . . ?
B27 C22 H22 118.3 . . ?
B26 C22 H22 115.5 . . ?
Co13 C22 H22 107.0 . . ?
C21 B24 B29 103.5(2) . . ?
C21 B24 B25 57.69(17) . . ?
B29 B24 B25 59.98(17) . . ?
C21 B24 B28 104.5(2) . . ?
B29 B24 B28 60.07(17) . . ?
B25 B24 B28 108.2(2) . . ?
C21 B24 Co13 64.05(13) . . ?
B29 B24 Co13 117.83(18) . . ?
B25 B24 Co13 117.09(19) . . ?
B28 B24 Co13 65.16(13) . . ?
C21 B24 H24 126.2 . . ?
B29 B24 H24 121.0 . . ?
B25 B24 H24 120.2 . . ?
B28 B24 H24 122.6 . . ?
Co13 B24 H24 111.8 . . ?
C21 B25 B26 59.53(17) . . ?
C21 B25 B210 104.7(2) . . ?
B26 B25 B210 60.13(18) . . ?
C21 B25 B29 103.9(2) . . ?
B26 B25 B29 108.3(2) . . ?
B210 B25 B29 59.91(18) . . ?
C21 B25 B24 58.52(17) . . ?
B26 B25 B24 109.1(2) . . ?
B210 B25 B24 108.1(2) . . ?
B29 B25 B24 59.70(17) . . ?
C21 B25 H25 124.9 . . ?
B26 B25 H25 120.6 . . ?
B210 B25 H25 122.4 . . ?
B29 B25 H25 122.8 . . ?
B24 B25 H25 121.3 . . ?
C21 B26 C22 56.18(16) . . ?
C21 B26 B211 103.1(2) . . ?
C22 B26 B211 57.88(17) . . ?
C21 B26 B25 57.81(17) . . ?
C22 B26 B25 103.5(2) . . ?
B211 B26 B25 107.9(2) . . ?
C21 B26 B210 103.4(2) . . ?
C22 B26 B210 103.9(2) . . ?
B211 B26 B210 60.45(19) . . ?
B25 B26 B210 60.03(18) . . ?
C21 B26 H26 125.9 . . ?
C22 B26 H26 125.5 . . ?
B211 B26 H26 122.4 . . ?
B25 B26 H26 122.4 . . ?
B210 B26 H26 123.1 . . ?
C22 B27 B212 103.6(2) . . ?
C22 B27 B211 57.96(17) . . ?
B212 B27 B211 59.37(18) . . ?
C22 B27 B28 105.0(2) . . ?
B212 B27 B28 60.07(17) . . ?
B211 B27 B28 107.8(2) . . ?
C22 B27 Co13 64.21(13) . . ?
B212 B27 Co13 118.05(19) . . ?
B211 B27 Co13 117.29(19) . . ?
B28 B27 Co13 65.52(13) . . ?
C22 B27 H27 125.8 . . ?
B212 B27 H27 121.2 . . ?
B211 B27 H27 120.5 . . ?
B28 B27 H27 122.4 . . ?
Co13 B27 H27 111.5 . . ?
B212 B28 B29 59.98(17) . . ?
B212 B28 B27 59.33(17) . . ?
B29 B28 B27 107.1(2) . . ?
B212 B28 B24 106.7(2) . . ?
B29 B28 B24 59.25(16) . . ?
B27 B28 B24 106.6(2) . . ?
B212 B28 Co13 115.89(19) . . ?
B29 B28 Co13 116.25(18) . . ?
B27 B28 Co13 63.76(13) . . ?
B24 B28 Co13 64.16(13) . . ?
B212 B28 H28 120.8 . . ?
B29 B28 H28 120.5 . . ?
B27 B28 H28 123.2 . . ?
B24 B28 H28 123.2 . . ?
Co13 B28 H28 113.4 . . ?
B210 B29 B24 108.5(2) . . ?
B210 B29 B25 59.76(18) . . ?
B24 B29 B25 60.32(17) . . ?
B210 B29 B212 59.81(18) . . ?
B24 B29 B212 107.8(2) . . ?
B25 B29 B212 107.2(2) . . ?
B210 B29 B28 108.8(2) . . ?
B24 B29 B28 60.68(16) . . ?
B25 B29 B28 108.9(2) . . ?
B212 B29 B28 59.94(17) . . ?
B210 B29 H29 121.5 . . ?
B24 B29 H29 121.4 . . ?
B25 B29 H29 121.8 . . ?
B212 B29 H29 122.4 . . ?
B28 B29 H29 120.9 . . ?
B25 B210 B26 59.84(18) . . ?
B25 B210 B29 60.34(18) . . ?
B26 B210 B29 108.4(2) . . ?
B25 B210 B212 108.2(2) . . ?
B26 B210 B212 107.6(2) . . ?
B29 B210 B212 60.53(18) . . ?
B25 B210 B211 107.0(2) . . ?
B26 B210 B211 59.50(19) . . ?
B29 B210 B211 107.7(2) . . ?
B212 B210 B211 59.39(18) . . ?
B25 B210 H210 121.9 . . ?
B26 B210 H210 121.8 . . ?
B29 B210 H210 121.2 . . ?
B212 B210 H210 121.7 . . ?
B211 B210 H210 122.6 . . ?
C22 B211 B212 104.5(2) . . ?
C22 B211 B26 59.84(17) . . ?
B212 B211 B26 108.8(2) . . ?
C22 B211 B210 105.1(2) . . ?
B212 B211 B210 60.22(18) . . ?
B26 B211 B210 60.05(18) . . ?
C22 B211 B27 58.44(16) . . ?
B212 B211 B27 60.12(18) . . ?
B26 B211 B27 109.4(2) . . ?
B210 B211 B27 108.6(2) . . ?
C22 B211 H211 124.7 . . ?
B212 B211 H211 122.3 . . ?
B26 B211 H211 120.5 . . ?
B210 B211 H211 122.2 . . ?
B27 B211 H211 121.0 . . ?
B211 B212 B27 60.51(18) . . ?
B211 B212 B210 60.39(19) . . ?
B27 B212 B210 109.0(2) . . ?
B211 B212 B28 109.2(2) . . ?
B27 B212 B28 60.60(17) . . ?
B210 B212 B28 108.8(2) . . ?
B211 B212 B29 107.8(2) . . ?
B27 B212 B29 108.2(2) . . ?
B210 B212 B29 59.65(18) . . ?
B28 B212 B29 60.09(17) . . ?
B211 B212 H212 121.3 . . ?
B27 B212 H212 121.1 . . ?
B210 B212 H212 121.3 . . ?
B28 B212 H212 121.0 . . ?
B29 B212 H212 122.2 . . ?
C1B N1 C1A 113.6(2) . . ?
C1B N1 B18 111.9(2) . . ?
C1A N1 B18 111.2(2) . . ?
C1B N1 H1 107(2) . . ?
C1A N1 H1 107(2) . . ?
B18 N1 H1 105(2) . . ?
C2A C1A N1 115.6(2) . . ?
C2A C1A H1A1 108.4 . . ?
N1 C1A H1A1 108.4 . . ?
C2A C1A H1A2 108.4 . . ?
N1 C1A H1A2 108.4 . . ?
H1A1 C1A H1A2 107.4 . . ?
C7A C2A C3A 119.3(3) . . ?
C7A C2A C1A 119.8(3) . . ?
C3A C2A C1A 120.9(3) . . ?
C4A C3A C2A 120.0(3) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.6(3) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C6A C5A C4A 119.5(3) . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C5A C6A C7A 120.5(3) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A H6A 119.7 . . ?
C2A C7A C6A 120.1(3) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
N1 C1B C2B 116.9(2) . . ?
N1 C1B H1B1 108.1 . . ?
C2B C1B H1B1 108.1 . . ?
N1 C1B H1B2 108.1 . . ?
C2B C1B H1B2 108.1 . . ?
H1B1 C1B H1B2 107.3 . . ?
C3B C2B C7B 119.0(3) . . ?
C3B C2B C1B 123.4(3) . . ?
C7B C2B C1B 117.4(3) . . ?
C2B C3B C4B 120.4(3) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 120.1(3) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 119.6(3) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 120.5(3) . . ?
C5B C6B H6B 119.8 . . ?
C7B C6B H6B 119.8 . . ?
C6B C7B C2B 120.4(3) . . ?
C6B C7B H7B 119.8 . . ?
C2B C7B H7B 119.8 . . ?
C32 Co23 C31 46.72(11) . . ?
C32 Co23 C41 97.03(11) . . ?
C31 Co23 C41 96.92(11) . . ?
C32 Co23 C42 131.23(11) . . ?
C31 Co23 C42 98.92(11) . . ?
C41 Co23 C42 46.63(11) . . ?
C32 Co23 B37 49.32(11) . . ?
C31 Co23 B37 84.02(12) . . ?
C41 Co23 B37 130.21(13) . . ?
C42 Co23 B37 175.78(13) . . ?
C32 Co23 B47 179.47(13) . . ?
C31 Co23 B47 132.78(12) . . ?
C41 Co23 B47 83.17(12) . . ?
C42 Co23 B47 48.65(11) . . ?
B37 Co23 B47 130.85(12) . . ?
C32 Co23 B44 93.21(12) . . ?
C31 Co23 B44 127.24(12) . . ?
C41 Co23 B44 48.28(12) . . ?
C42 Co23 B44 83.42(12) . . ?
B37 Co23 B44 92.39(13) . . ?
B47 Co23 B44 87.29(13) . . ?
C32 Co23 B34 83.67(12) . . ?
C31 Co23 B34 48.58(11) . . ?
C41 Co23 B34 129.18(12) . . ?
C42 Co23 B34 96.49(12) . . ?
B37 Co23 B34 87.72(13) . . ?
B47 Co23 B34 95.82(12) . . ?
B44 Co23 B34 175.78(13) . . ?
C32 Co23 B48 129.55(12) . . ?
C31 Co23 B48 176.27(12) . . ?
C41 Co23 B48 83.45(12) . . ?
C42 Co23 B48 84.05(12) . . ?
B37 Co23 B48 92.90(13) . . ?
B47 Co23 B48 50.95(12) . . ?
B44 Co23 B48 50.63(12) . . ?
B34 Co23 B48 133.58(12) . . ?
C32 Co23 B38 83.68(12) . . ?
C31 Co23 B38 83.12(12) . . ?
C41 Co23 B38 179.07(13) . . ?
C42 Co23 B38 132.44(12) . . ?
B37 Co23 B38 50.73(13) . . ?
B47 Co23 B38 96.11(12) . . ?
B44 Co23 B38 132.35(13) . . ?
B34 Co23 B38 50.24(12) . . ?
B48 Co23 B38 96.57(12) . . ?
C32 C31 B35 111.8(2) . . ?
C32 C31 B34 112.5(2) . . ?
B35 C31 B34 64.73(18) . . ?
C32 C31 B36 61.70(18) . . ?
B35 C31 B36 62.32(18) . . ?
B34 C31 B36 116.6(2) . . ?
C32 C31 Co23 66.46(14) . . ?
B35 C31 Co23 126.66(19) . . ?
B34 C31 Co23 67.82(14) . . ?
B36 C31 Co23 124.79(19) . . ?
C32 C31 H31 121.7 . . ?
B35 C31 H31 115.7 . . ?
B34 C31 H31 117.2 . . ?
B36 C31 H31 115.6 . . ?
Co23 C31 H31 106.6 . . ?
C31 C32 B311 111.6(2) . . ?
C31 C32 B36 62.07(18) . . ?
B311 C32 B36 62.55(19) . . ?
C31 C32 B37 111.8(2) . . ?
B311 C32 B37 64.20(18) . . ?
B36 C32 B37 116.4(2) . . ?
C31 C32 Co23 66.82(13) . . ?
B311 C32 Co23 125.60(19) . . ?
B36 C32 Co23 125.46(19) . . ?
B37 C32 Co23 66.97(14) . . ?
C31 C32 H32 121.5 . . ?
B311 C32 H32 116.2 . . ?
B36 C32 H32 114.9 . . ?
B37 C32 H32 118.1 . . ?
Co23 C32 H32 106.9 . . ?
C31 B34 B39 102.4(2) . . ?
C31 B34 B38 104.1(2) . . ?
B39 B34 B38 60.23(18) . . ?
C31 B34 B35 57.25(16) . . ?
B39 B34 B35 59.12(17) . . ?
B38 B34 B35 107.5(2) . . ?
C31 B34 Co23 63.60(13) . . ?
B39 B34 Co23 117.6(2) . . ?
B38 B34 Co23 65.42(14) . . ?
B35 B34 Co23 116.20(18) . . ?
C31 B34 H34 126.8 . . ?
B39 B34 H34 121.5 . . ?
B38 B34 H34 122.5 . . ?
B35 B34 H34 121.0 . . ?
Co23 B34 H34 112.0 . . ?
C31 B35 B36 59.50(17) . . ?
C31 B35 B310 104.4(2) . . ?
B36 B35 B310 59.75(19) . . ?
C31 B35 B39 103.5(2) . . ?
B36 B35 B39 108.1(2) . . ?
B310 B35 B39 60.17(19) . . ?
C31 B35 B34 58.01(16) . . ?
B36 B35 B34 108.7(2) . . ?
B310 B35 B34 108.2(2) . . ?
B39 B35 B34 59.77(17) . . ?
C31 B35 H35 125.3 . . ?
B36 B35 H35 120.9 . . ?
B310 B35 H35 122.4 . . ?
B39 B35 H35 122.8 . . ?
B34 B35 H35 121.4 . . ?
C32 B36 C31 56.24(16) . . ?
C32 B36 B310 104.2(2) . . ?
C31 B36 B310 103.8(2) . . ?
C32 B36 B35 104.0(2) . . ?
C31 B36 B35 58.18(17) . . ?
B310 B36 B35 60.36(19) . . ?
C32 B36 B311 58.16(18) . . ?
C31 B36 B311 103.5(2) . . ?
B310 B36 B311 60.5(2) . . ?
B35 B36 B311 108.5(2) . . ?
C32 B36 H36 125.2 . . ?
C31 B36 H36 125.6 . . ?
B310 B36 H36 122.9 . . ?
B35 B36 H36 121.9 . . ?
B311 B36 H36 122.1 . . ?
C32 B37 B312 102.2(2) . . ?
C32 B37 B38 103.9(2) . . ?
B312 B37 B38 59.79(18) . . ?
C32 B37 B311 57.10(17) . . ?
B312 B37 B311 59.14(19) . . ?
B38 B37 B311 107.1(2) . . ?
C32 B37 Co23 63.71(14) . . ?
B312 B37 Co23 117.7(2) . . ?
B38 B37 Co23 65.77(14) . . ?
B311 B37 Co23 116.29(19) . . ?
C32 B37 H37 127.0 . . ?
B312 B37 H37 121.6 . . ?
B38 B37 H37 122.7 . . ?
B311 B37 H37 121.1 . . ?
Co23 B37 H37 111.7 . . ?
N2 B38 B312 116.9(2) . . ?
N2 B38 B34 124.2(2) . . ?
B312 B38 B34 107.3(2) . . ?
N2 B38 B39 117.5(2) . . ?
B312 B38 B39 59.43(19) . . ?
B34 B38 B39 59.83(18) . . ?
N2 B38 B37 123.1(2) . . ?
B312 B38 B37 59.96(19) . . ?
B34 B38 B37 107.6(2) . . ?
B39 B38 B37 107.4(2) . . ?
N2 B38 Co23 117.76(19) . . ?
B312 B38 Co23 115.9(2) . . ?
B34 B38 Co23 64.33(14) . . ?
B39 B38 Co23 116.37(19) . . ?
B37 B38 Co23 63.50(14) . . ?
B310 B39 B35 59.59(18) . . ?
B310 B39 B312 60.10(19) . . ?
B35 B39 B312 107.7(2) . . ?
B310 B39 B34 108.8(2) . . ?
B35 B39 B34 61.12(18) . . ?
B312 B39 B34 107.9(2) . . ?
B310 B39 B38 108.8(2) . . ?
B35 B39 B38 108.9(2) . . ?
B312 B39 B38 60.12(18) . . ?
B34 B39 B38 59.95(17) . . ?
B310 B39 H39 121.4 . . ?
B35 B39 H39 121.4 . . ?
B312 B39 H39 122.0 . . ?
B34 B39 H39 121.2 . . ?
B38 B39 H39 121.2 . . ?
B36 B310 B35 59.89(19) . . ?
B36 B310 B311 59.87(19) . . ?
B35 B310 B311 107.7(2) . . ?
B36 B310 B39 108.2(2) . . ?
B35 B310 B39 60.24(19) . . ?
B311 B310 B39 108.0(2) . . ?
B36 B310 B312 108.1(2) . . ?
B35 B310 B312 108.1(2) . . ?
B311 B310 B312 60.05(19) . . ?
B39 B310 B312 60.01(19) . . ?
B36 B310 H310 121.7 . . ?
B35 B310 H310 121.8 . . ?
B311 B310 H310 121.9 . . ?
B39 B310 H310 121.6 . . ?
B312 B310 H310 121.6 . . ?
C32 B311 B36 59.29(18) . . ?
C32 B311 B310 104.5(2) . . ?
B36 B311 B310 59.65(19) . . ?
C32 B311 B312 104.1(2) . . ?
B36 B311 B312 108.1(2) . . ?
B310 B311 B312 60.3(2) . . ?
C32 B311 B37 58.71(17) . . ?
B36 B311 B37 109.2(2) . . ?
B310 B311 B37 108.7(2) . . ?
B312 B311 B37 60.10(19) . . ?
C32 B311 H311 125.1 . . ?
B36 B311 H311 121.0 . . ?
B310 B311 H311 122.3 . . ?
B312 B311 H311 122.6 . . ?
B37 B311 H311 120.8 . . ?
B311 B312 B39 107.6(2) . . ?
B311 B312 B310 59.7(2) . . ?
B39 B312 B310 59.89(19) . . ?
B311 B312 B38 108.8(2) . . ?
B39 B312 B38 60.45(18) . . ?
B310 B312 B38 108.9(2) . . ?
B311 B312 B37 60.76(19) . . ?
B39 B312 B37 108.4(2) . . ?
B310 B312 B37 108.8(2) . . ?
B38 B312 B37 60.25(18) . . ?
B311 B312 H312 121.7 . . ?
B39 B312 H312 121.9 . . ?
B310 B312 H312 121.5 . . ?
B38 B312 H312 121.0 . . ?
B37 B312 H312 121.1 . . ?
C42 C41 B45 112.0(2) . . ?
C42 C41 B44 112.5(2) . . ?
B45 C41 B44 63.86(19) . . ?
C42 C41 B46 62.12(18) . . ?
B45 C41 B46 62.45(19) . . ?
B44 C41 B46 116.1(2) . . ?
C42 C41 Co23 66.73(14) . . ?
B45 C41 Co23 125.5(2) . . ?
B44 C41 Co23 67.40(14) . . ?
B46 C41 Co23 125.13(19) . . ?
C42 C41 H41 121.0 . . ?
B45 C41 H41 116.2 . . ?
B44 C41 H41 117.9 . . ?
B46 C41 H41 115.3 . . ?
Co23 C41 H41 106.9 . . ?
C41 C42 B411 110.6(2) . . ?
C41 C42 B47 111.3(2) . . ?
B411 C42 B47 63.40(17) . . ?
C41 C42 B46 61.73(18) . . ?
B411 C42 B46 62.16(18) . . ?
B47 C42 B46 115.3(2) . . ?
C41 C42 Co23 66.64(14) . . ?
B411 C42 Co23 124.43(18) . . ?
B47 C42 Co23 66.92(13) . . ?
B46 C42 Co23 124.69(19) . . ?
C41 C42 H42 121.8 . . ?
B411 C42 H42 117.1 . . ?
B47 C42 H42 118.6 . . ?
B46 C42 H42 115.5 . . ?
Co23 C42 H42 107.4 . . ?
C41 B44 B49 103.4(2) . . ?
C41 B44 B45 57.60(17) . . ?
B49 B44 B45 59.79(19) . . ?
C41 B44 B48 104.7(2) . . ?
B49 B44 B48 60.19(18) . . ?
B45 B44 B48 108.2(2) . . ?
C41 B44 Co23 64.33(14) . . ?
B49 B44 Co23 117.9(2) . . ?
B45 B44 Co23 117.19(19) . . ?
B48 B44 Co23 65.14(14) . . ?
C41 B44 H44 126.1 . . ?
B49 B44 H44 121.1 . . ?
B45 B44 H44 120.3 . . ?
B48 B44 H44 122.5 . . ?
Co23 B44 H44 111.7 . . ?
C41 B45 B46 59.91(18) . . ?
C41 B45 B410 105.1(2) . . ?
B46 B45 B410 60.28(19) . . ?
C41 B45 B49 104.0(2) . . ?
B46 B45 B49 108.7(2) . . ?
B410 B45 B49 60.10(19) . . ?
C41 B45 B44 58.54(18) . . ?
B46 B45 B44 109.6(2) . . ?
B410 B45 B44 108.3(2) . . ?
B49 B45 B44 59.65(19) . . ?
C41 B45 H45 124.8 . . ?
B46 B45 H45 120.2 . . ?
B410 B45 H45 122.2 . . ?
B49 B45 H45 122.7 . . ?
B44 B45 H45 121.1 . . ?
C41 B46 C42 56.16(16) . . ?
C41 B46 B45 57.64(18) . . ?
C42 B46 B45 103.4(2) . . ?
C41 B46 B411 103.1(2) . . ?
C42 B46 B411 58.20(17) . . ?
B45 B46 B411 107.7(2) . . ?
C41 B46 B410 103.3(2) . . ?
C42 B46 B410 104.0(2) . . ?
B45 B46 B410 60.07(19) . . ?
B411 B46 B410 60.16(18) . . ?
C41 B46 H46 126.0 . . ?
C42 B46 H46 125.3 . . ?
B45 B46 H46 122.5 . . ?
B411 B46 H46 122.4 . . ?
B410 B46 H46 123.2 . . ?
C42 B47 B412 103.8(2) . . ?
C42 B47 B411 58.15(16) . . ?
B412 B47 B411 59.56(18) . . ?
C42 B47 B48 104.9(2) . . ?
B412 B47 B48 59.73(17) . . ?
B411 B47 B48 107.7(2) . . ?
C42 B47 Co23 64.43(13) . . ?
B412 B47 Co23 117.65(19) . . ?
B411 B47 Co23 117.55(18) . . ?
B48 B47 Co23 65.19(14) . . ?
C42 B47 H47 125.6 . . ?
B412 B47 H47 121.3 . . ?
B411 B47 H47 120.3 . . ?
B48 B47 H47 122.8 . . ?
Co23 B47 H47 111.6 . . ?
B412 B48 B49 59.92(18) . . ?
B412 B48 B44 106.7(2) . . ?
B49 B48 B44 59.02(17) . . ?
B412 B48 B47 59.40(17) . . ?
B49 B48 B47 106.8(2) . . ?
B44 B48 B47 106.4(2) . . ?
B412 B48 Co23 116.20(19) . . ?
B49 B48 Co23 116.10(19) . . ?
B44 B48 Co23 64.24(14) . . ?
B47 B48 Co23 63.86(13) . . ?
B412 B48 H48 120.6 . . ?
B49 B48 H48 120.8 . . ?
B44 B48 H48 123.3 . . ?
B47 B48 H48 123.3 . . ?
Co23 B48 H48 113.3 . . ?
B44 B49 B45 60.56(18) . . ?
B44 B49 B410 108.9(2) . . ?
B45 B49 B410 59.90(19) . . ?
B44 B49 B412 108.2(2) . . ?
B45 B49 B412 107.6(2) . . ?
B410 B49 B412 60.09(18) . . ?
B44 B49 B48 60.79(17) . . ?
B45 B49 B48 109.2(2) . . ?
B410 B49 B48 109.1(2) . . ?
B412 B49 B48 59.98(18) . . ?
B44 B49 H49 121.1 . . ?
B45 B49 H49 121.5 . . ?
B410 B49 H49 121.2 . . ?
B412 B49 H49 122.2 . . ?
B48 B49 H49 120.8 . . ?
B45 B410 B49 60.00(19) . . ?
B45 B410 B46 59.65(19) . . ?
B49 B410 B46 108.1(2) . . ?
B45 B410 B411 107.1(2) . . ?
B49 B410 B411 107.8(2) . . ?
B46 B410 B411 59.79(18) . . ?
B45 B410 B412 107.9(2) . . ?
B49 B410 B412 60.34(19) . . ?
B46 B410 B412 108.1(2) . . ?
B411 B410 B412 59.81(18) . . ?
B45 B410 H410 122.2 . . ?
B49 B410 H410 121.5 . . ?
B46 B410 H410 121.7 . . ?
B411 B410 H410 122.2 . . ?
B412 B410 H410 121.6 . . ?
C42 B411 B46 59.64(17) . . ?
C42 B411 B412 104.4(2) . . ?
B46 B411 B412 108.7(2) . . ?
C42 B411 B410 105.0(2) . . ?
B46 B411 B410 60.05(18) . . ?
B412 B411 B410 60.29(18) . . ?
C42 B411 B47 58.46(16) . . ?
B46 B411 B47 109.2(2) . . ?
B412 B411 B47 60.00(17) . . ?
B410 B411 B47 108.5(2) . . ?
C42 B411 H411 124.8 . . ?
B46 B411 H411 120.6 . . ?
B412 B411 H411 122.4 . . ?
B410 B411 H411 122.1 . . ?
B47 B411 H411 121.1 . . ?
B411 B412 B47 60.43(18) . . ?
B411 B412 B410 59.90(18) . . ?
B47 B412 B410 108.6(2) . . ?
B411 B412 B49 107.3(2) . . ?
B47 B412 B49 108.1(2) . . ?
B410 B412 B49 59.57(19) . . ?
B411 B412 B48 109.3(2) . . ?
B47 B412 B48 60.87(17) . . ?
B410 B412 B48 108.8(2) . . ?
B49 B412 B48 60.10(18) . . ?
B411 B412 H412 121.6 . . ?
B47 B412 H412 121.2 . . ?
B410 B412 H412 121.6 . . ?
B49 B412 H412 122.4 . . ?
B48 B412 H412 120.7 . . ?
C1D N2 C1C 113.9(2) . . ?
C1D N2 B38 111.6(2) . . ?
C1C N2 B38 111.2(2) . . ?
C1D N2 H2 100(2) . . ?
C1C N2 H2 111(2) . . ?
B38 N2 H2 109(2) . . ?
C2C C1C N2 116.6(2) . . ?
C2C C1C H1C1 108.1 . . ?
N2 C1C H1C1 108.1 . . ?
C2C C1C H1C2 108.1 . . ?
N2 C1C H1C2 108.1 . . ?
H1C1 C1C H1C2 107.3 . . ?
C3C C2C C7C 118.6(3) . . ?
C3C C2C C1C 119.3(3) . . ?
C7C C2C C1C 122.0(3) . . ?
C4C C3C C2C 120.3(3) . . ?
C4C C3C H3C 119.8 . . ?
C2C C3C H3C 119.8 . . ?
C5C C4C C3C 120.5(3) . . ?
C5C C4C H4C 119.7 . . ?
C3C C4C H4C 119.7 . . ?
C4C C5C C6C 119.5(3) . . ?
C4C C5C H5C 120.3 . . ?
C6C C5C H5C 120.3 . . ?
C7C C6C C5C 120.2(3) . . ?
C7C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C6C C7C C2C 120.8(3) . . ?
C6C C7C H7C 119.6 . . ?
C2C C7C H7C 119.6 . . ?
C2D C1D N2 115.1(2) . . ?
C2D C1D H1D1 108.5 . . ?
N2 C1D H1D1 108.5 . . ?
C2D C1D H1D2 108.5 . . ?
N2 C1D H1D2 108.5 . . ?
H1D1 C1D H1D2 107.5 . . ?
C3D C2D C7D 118.9(3) . . ?
C3D C2D C1D 118.9(3) . . ?
C7D C2D C1D 122.2(3) . . ?
C2D C3D C4D 121.4(3) . . ?
C2D C3D H3D 119.3 . . ?
C4D C3D H3D 119.3 . . ?
C5D C4D C3D 118.8(3) . . ?
C5D C4D H4D 120.6 . . ?
C3D C4D H4D 120.6 . . ?
C6D C5D C4D 120.7(3) . . ?
C6D C5D H5D 119.6 . . ?
C4D C5D H5D 119.6 . . ?
C5D C6D C7D 120.3(3) . . ?
C5D C6D H6D 119.8 . . ?
C7D C6D H6D 119.8 . . ?
C6D C7D C2D 119.7(3) . . ?
C6D C7D H7D 120.2 . . ?
C2D C7D H7D 120.2 . . ?
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
Co13 C11 2.041(3) . ?
Co13 C22 2.042(3) . ?
Co13 C12 2.043(3) . ?
Co13 C21 2.047(3) . ?
Co13 B27 2.090(3) . ?
Co13 B17 2.093(3) . ?
Co13 B24 2.103(3) . ?
Co13 B14 2.107(3) . ?
Co13 B28 2.121(3) . ?
Co13 B18 2.123(3) . ?
C11 C12 1.621(4) . ?
C11 B15 1.680(4) . ?
C11 B16 1.711(4) . ?
C11 B14 1.711(4) . ?
C11 H11 1.1000 . ?
C12 B111 1.690(4) . ?
C12 B17 1.711(4) . ?
C12 B16 1.725(4) . ?
C12 H12 1.1000 . ?
B14 B19 1.787(4) . ?
B14 B15 1.791(4) . ?
B14 B18 1.794(4) . ?
B14 H14 1.1000 . ?
B15 B16 1.759(5) . ?
B15 B19 1.765(4) . ?
B15 B110 1.778(5) . ?
B15 H15 1.1000 . ?
B16 B110 1.766(5) . ?
B16 B111 1.773(5) . ?
B16 H16 1.1000 . ?
B17 B112 1.790(4) . ?
B17 B18 1.798(4) . ?
B17 B111 1.799(4) . ?
B17 H17 1.1000 . ?
B18 N1 1.599(4) . ?
B18 B112 1.788(4) . ?
B18 B19 1.803(4) . ?
B19 B110 1.783(5) . ?
B19 B112 1.788(5) . ?
B19 H19 1.1000 . ?
B110 B112 1.777(5) . ?
B110 B111 1.784(5) . ?
B110 H110 1.1000 . ?
B111 B112 1.774(5) . ?
B111 H111 1.1000 . ?
B112 H112 1.1000 . ?
C21 C22 1.623(4) . ?
C21 B25 1.689(4) . ?
C21 B24 1.704(4) . ?
C21 B26 1.720(4) . ?
C21 H21 1.1000 . ?
C22 B211 1.692(4) . ?
C22 B27 1.701(4) . ?
C22 B26 1.727(4) . ?
C22 H22 1.1000 . ?
B24 B29 1.782(4) . ?
B24 B25 1.793(4) . ?
B24 B28 1.808(4) . ?
B24 H24 1.1000 . ?
B25 B26 1.773(5) . ?
B25 B210 1.777(4) . ?
B25 B29 1.787(4) . ?
B25 H25 1.1000 . ?
B26 B211 1.768(5) . ?
B26 B210 1.778(5) . ?
B26 H26 1.1000 . ?
B27 B212 1.781(4) . ?
B27 B211 1.788(4) . ?
B27 B28 1.804(4) . ?
B27 H27 1.1000 . ?
B28 B212 1.794(4) . ?
B28 B29 1.797(4) . ?
B28 H28 1.1000 . ?
B29 B210 1.779(4) . ?
B29 B212 1.795(4) . ?
B29 H29 1.1000 . ?
B210 B212 1.782(4) . ?
B210 B211 1.785(5) . ?
B210 H210 1.1000 . ?
B211 B212 1.767(5) . ?
B211 H211 1.1000 . ?
B212 H212 1.1000 . ?
N1 C1B 1.511(3) . ?
N1 C1A 1.522(4) . ?
N1 H1 0.87(4) . ?
C1A C2A 1.503(4) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C7A 1.385(4) . ?
C2A C3A 1.392(4) . ?
C3A C4A 1.382(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.383(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.377(5) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.387(4) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C1B C2B 1.519(4) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.380(4) . ?
C2B C7B 1.392(4) . ?
C3B C4B 1.393(4) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.382(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.375(5) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.382(4) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
Co23 C32 2.032(3) . ?
Co23 C31 2.038(3) . ?
Co23 C41 2.048(3) . ?
Co23 C42 2.050(3) . ?
Co23 B37 2.086(3) . ?
Co23 B47 2.090(3) . ?
Co23 B44 2.098(3) . ?
Co23 B34 2.107(3) . ?
Co23 B48 2.114(3) . ?
Co23 B38 2.126(3) . ?
C31 C32 1.614(4) . ?
C31 B35 1.692(4) . ?
C31 B34 1.706(4) . ?
C31 B36 1.715(4) . ?
C31 H31 1.1000 . ?
C32 B311 1.689(4) . ?
C32 B36 1.709(4) . ?
C32 B37 1.719(4) . ?
C32 H32 1.1000 . ?
B34 B39 1.795(4) . ?
B34 B38 1.797(4) . ?
B34 B35 1.819(4) . ?
B34 H34 1.1000 . ?
B35 B36 1.763(5) . ?
B35 B310 1.771(5) . ?
B35 B39 1.783(5) . ?
B35 H35 1.1000 . ?
B36 B310 1.760(5) . ?
B36 B311 1.764(5) . ?
B36 H36 1.1000 . ?
B37 B312 1.799(5) . ?
B37 B38 1.805(5) . ?
B37 B311 1.811(4) . ?
B37 H37 1.1000 . ?
B38 N2 1.594(4) . ?
B38 B312 1.796(4) . ?
B38 B39 1.802(4) . ?
B39 B310 1.782(5) . ?
B39 B312 1.784(5) . ?
B39 H39 1.1000 . ?
B310 B311 1.775(5) . ?
B310 B312 1.785(5) . ?
B310 H310 1.1000 . ?
B311 B312 1.782(5) . ?
B311 H311 1.1000 . ?
B312 H312 1.1000 . ?
C41 C42 1.622(4) . ?
C41 B45 1.679(4) . ?
C41 B44 1.696(4) . ?
C41 B46 1.720(4) . ?
C41 H41 1.1000 . ?
C42 B411 1.700(4) . ?
C42 B47 1.706(4) . ?
C42 B46 1.726(4) . ?
C42 H42 1.1000 . ?
B44 B49 1.769(5) . ?
B44 B45 1.785(5) . ?
B44 B48 1.801(5) . ?
B44 H44 1.1000 . ?
B45 B46 1.762(5) . ?
B45 B410 1.770(5) . ?
B45 B49 1.772(5) . ?
B45 H45 1.1000 . ?
B46 B411 1.769(5) . ?
B46 B410 1.774(5) . ?
B46 H46 1.1000 . ?
B47 B412 1.782(4) . ?
B47 B411 1.790(4) . ?
B47 B48 1.809(4) . ?
B47 H47 1.1000 . ?
B48 B412 1.788(4) . ?
B48 B49 1.790(5) . ?
B48 H48 1.1000 . ?
B49 B410 1.773(5) . ?
B49 B412 1.787(5) . ?
B49 H49 1.1000 . ?
B410 B411 1.776(5) . ?
B410 B412 1.783(4) . ?
B410 H410 1.1000 . ?
B411 B412 1.774(5) . ?
B411 H411 1.1000 . ?
B412 H412 1.1000 . ?
N2 C1D 1.519(4) . ?
N2 C1C 1.523(4) . ?
N2 H2 0.89(4) . ?
C1C C2C 1.503(4) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.391(4) . ?
C2C C7C 1.394(4) . ?
C3C C4C 1.386(5) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.381(5) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.384(5) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.379(5) . ?
C6C H6C 0.9300 . ?
C7C H7C 0.9300 . ?
C1D C2D 1.511(4) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3D 1.375(4) . ?
C2D C7D 1.398(4) . ?
C3D C4D 1.384(4) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.381(5) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.369(5) . ?
C5D H5D 0.9300 . ?
C6D C7D 1.382(5) . ?
C6D H6D 0.9300 . ?
C7D H7D 0.9300 . ?
