#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:09:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178837 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109135.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_4109135
loop_
_publ_author_name
'Ryan E. Cowley'
'Ranko P. Bontchev'
'John Sorrell'
'Orcino Sarracino'
'Yanhua Feng'
'Haobin Wang'
'Jeremy M. Smith'
_publ_section_title
;
 Formation of a Cobalt(III) Imido from a Cobalt(II) Amido Complex.
 Evidence for Proton-Coupled Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2424
_journal_page_last               2425
_journal_paper_doi               10.1021/ja066899n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C21.67 H32 B0.67 Co0.67 N4.67 O0.33'
_chemical_formula_weight         409.69
_chemical_name_systematic
;
tert-Butylimidophenyltris-(1-tert-butyl-imidazol-2-ylidene)boratocobalt(iii)

;
_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                 100.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   9.6389(3)
_cell_length_b                   20.8449(7)
_cell_length_c                   17.1780(6)
_cell_measurement_reflns_used    8226
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      1.55
_cell_volume                     3398.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex2 CCD'
_diffrn_measurement_method       'omega / phi scan'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42722
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0130(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0519
_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)+(0.1170P)²+4.1391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                3772
_reflns_number_total             4150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066899nsi20070131_112252.cif
_cod_data_source_block           js062
_cod_database_code               4109135
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
Co1 Co 0.34519(5) 0.23919(2) 0.96515(3) 0.0213(3) Uani 1 1 d .
B1 B 0.3968(5) 0.3543(2) 0.8562(3) 0.0261(10) Uani 1 1 d .
N11 N 0.0578(3) 0.30637(17) 0.90426(19) 0.0316(8) Uani 1 1 d .
N12 N 0.2377(3) 0.34544(15) 0.86071(18) 0.0271(8) Uani 1 1 d .
C11 C 0.2004(4) 0.29776(19) 0.9069(2) 0.0262(9) Uani 1 1 d .
C12 C 0.0120(4) 0.3589(2) 0.8580(2) 0.0394(11) Uani 1 1 d .
H12 H -0.0798 0.3744 0.8472 0.047 Uiso 1 1 calc R
C13 C 0.1232(4) 0.3835(2) 0.8314(2) 0.0353(10) Uani 1 1 d .
H13 H 0.1234 0.4195 0.7993 0.042 Uiso 1 1 calc R
C14 C -0.0347(5) 0.2677(2) 0.9473(3) 0.0386(11) Uani 1 1 d .
C15 C -0.1868(5) 0.2915(3) 0.9275(3) 0.0590(15) Uani 1 1 d .
H15A H -0.1911 0.3354 0.9438 0.088 Uiso 1 1 calc R
H15B H -0.2455 0.2657 0.9548 0.088 Uiso 1 1 calc R
H15C H -0.2192 0.2884 0.8716 0.088 Uiso 1 1 calc R
C16 C -0.0280(5) 0.1987(2) 0.9215(3) 0.0531(13) Uani 1 1 d .
H16A H -0.0609 0.1956 0.8656 0.080 Uiso 1 1 calc R
H16B H -0.0863 0.1728 0.9489 0.080 Uiso 1 1 calc R
H16C H 0.0676 0.1838 0.9336 0.080 Uiso 1 1 calc R
C17 C 0.0168(5) 0.2771(3) 0.0359(3) 0.0490(13) Uani 1 1 d .
H17A H 0.1147 0.2658 0.0487 0.074 Uiso 1 1 calc R
H17B H -0.0368 0.2503 0.0650 0.074 Uiso 1 1 calc R
H17C H 0.0050 0.3212 0.0495 0.074 Uiso 1 1 calc R
N21 N 0.4475(3) 0.28854(15) 0.83061(17) 0.0231(8) Uani 1 1 d .
N22 N 0.5045(3) 0.18779(15) 0.83656(18) 0.0267(8) Uani 1 1 d .
C21 C 0.4398(4) 0.23460(17) 0.8738(2) 0.0234(9) Uani 1 1 d .
C22 C 0.5098(4) 0.2755(2) 0.7659(2) 0.0290(10) Uani 1 1 d .
H22 H 0.5245 0.3045 0.7271 0.035 Uiso 1 1 calc R
C23 C 0.5452(4) 0.2135(2) 0.7693(2) 0.0329(10) Uani 1 1 d .
H23 H 0.5891 0.1915 0.7333 0.039 Uiso 1 1 calc R
C24 C 0.5343(4) 0.12022(19) 0.8628(2) 0.0297(9) Uani 1 1 d .
C25 C 0.3965(5) 0.0834(2) 0.8521(3) 0.0420(11) Uani 1 1 d .
H25A H 0.3532 0.0841 0.7974 0.063 Uiso 1 1 calc R
H25B H 0.3346 0.1029 0.8834 0.063 Uiso 1 1 calc R
H25C H 0.4147 0.0398 0.8689 0.063 Uiso 1 1 calc R
C26 C 0.6334(6) 0.0892(2) 0.8144(3) 0.0496(12) Uani 1 1 d .
H26A H 0.5899 0.0885 0.7597 0.074 Uiso 1 1 calc R
H26B H 0.6536 0.0460 0.8325 0.074 Uiso 1 1 calc R
H26C H 0.7194 0.1133 0.8203 0.074 Uiso 1 1 calc R
C27 C 0.6061(5) 0.1206(2) 0.9489(3) 0.0403(11) Uani 1 1 d .
H27A H 0.6928 0.1442 0.9539 0.060 Uiso 1 1 calc R
H27B H 0.6256 0.0773 0.9665 0.060 Uiso 1 1 calc R
H27C H 0.5454 0.1406 0.9805 0.060 Uiso 1 1 calc R
N31 N 0.5230(3) 0.33982(16) 0.06932(18) 0.0286(8) Uani 1 1 d .
N32 N 0.4657(3) 0.36356(15) 0.94469(18) 0.0258(8) Uani 1 1 d .
C31 C 0.4567(4) 0.31584(18) 0.9977(2) 0.0242(9) Uani 1 1 d .
C32 C 0.5645(5) 0.4025(2) 0.0600(3) 0.0399(11) Uani 1 1 d .
H32 H 0.6091 0.4296 0.0996 0.048 Uiso 1 1 calc R
C33 C 0.5283(5) 0.4167(2) 0.9831(3) 0.0364(11) Uani 1 1 d .
H33 H 0.5430 0.4558 0.9597 0.044 Uiso 1 1 calc R
C34 C 0.5494(4) 0.3052(2) 0.1467(2) 0.0354(10) Uani 1 1 d .
C35 C 0.4089(5) 0.2938(3) 0.1728(3) 0.0546(14) Uani 1 1 d .
H35A H 0.3644 0.3342 0.1789 0.082 Uiso 1 1 calc R
H35B H 0.4239 0.2713 0.2223 0.082 Uiso 1 1 calc R
H35C H 0.3495 0.2686 0.1337 0.082 Uiso 1 1 calc R
C36 C 0.6268(6) 0.2432(2) 0.1356(3) 0.0515(14) Uani 1 1 d .
H36A H 0.7146 0.2531 0.1191 0.077 Uiso 1 1 calc R
H36B H 0.5701 0.2175 0.0959 0.077 Uiso 1 1 calc R
H36C H 0.6445 0.2200 0.1846 0.077 Uiso 1 1 calc R
C37 C 0.6436(5) 0.3455(3) 0.2088(3) 0.0507(13) Uani 1 1 d .
H37A H 0.7323 0.3530 0.1922 0.076 Uiso 1 1 calc R
H37B H 0.6592 0.3231 0.2584 0.076 Uiso 1 1 calc R
H37C H 0.5986 0.3858 0.2149 0.076 Uiso 1 1 calc R
N41 N 0.3145(3) 0.17779(15) 0.02125(18) 0.0267(8) Uani 1 1 d .
C41 C 0.2882(5) 0.1235(2) 0.0707(2) 0.0345(10) Uani 1 1 d .
C42 C 0.1924(9) 0.1443(3) 0.1274(4) 0.095(3) Uani 1 1 d .
H42A H 0.2356 0.1790 0.1595 0.143 Uiso 1 1 calc R
H42B H 0.1775 0.1088 0.1606 0.143 Uiso 1 1 calc R
H42C H 0.1037 0.1582 0.0979 0.143 Uiso 1 1 calc R
C43 C 0.2183(9) 0.0696(3) 0.0209(4) 0.094(3) Uani 1 1 d .
H43A H 0.1326 0.0847 -0.0108 0.141 Uiso 1 1 calc R
H43B H 0.1973 0.0354 0.0545 0.141 Uiso 1 1 calc R
H43C H 0.2804 0.0540 -0.0130 0.141 Uiso 1 1 calc R
C44 C 0.4248(7) 0.0988(4) 0.1178(5) 0.110(3) Uani 1 1 d .
H44A H 0.4713 0.1327 0.1501 0.166 Uiso 1 1 calc R
H44B H 0.4846 0.0839 0.0824 0.166 Uiso 1 1 calc R
H44C H 0.4054 0.0640 0.1510 0.166 Uiso 1 1 calc R
C51 C 0.4318(4) 0.40915(19) 0.7960(2) 0.0306(10) Uani 1 1 d .
C52 C 0.3448(5) 0.4197(2) 0.7235(3) 0.0402(11) Uani 1 1 d .
H52 H 0.2623 0.3960 0.7109 0.048 Uiso 1 1 calc R
C53 C 0.3766(6) 0.4641(3) 0.6699(3) 0.0527(14) Uani 1 1 d .
H53 H 0.3157 0.4698 0.6221 0.063 Uiso 1 1 calc R
C54 C 0.4978(6) 0.5001(2) 0.6866(3) 0.0565(15) Uani 1 1 d .
H54 H 0.5170 0.5315 0.6515 0.068 Uiso 1 1 calc R
C55 C 0.5894(6) 0.4891(2) 0.7552(3) 0.0539(14) Uani 1 1 d .
H55 H 0.6734 0.5119 0.7662 0.065 Uiso 1 1 calc R
C56 C 0.5572(5) 0.4437(2) 0.8089(3) 0.0407(11) Uani 1 1 d .
H56 H 0.6218 0.4362 0.8549 0.049 Uiso 1 1 calc R
C61 C 0.4616(10) 0.0256(4) 0.5700(5) 0.037(2) Uani 0.50 1 d P
C62 C 0.5986(10) 0.0361(4) 0.5502(5) 0.041(2) Uani 0.50 1 d P
H62 H 0.6640 0.0600 0.5846 0.050 Uiso 0.50 1 calc PR
C63 C 0.3643(9) -0.0130(4) 0.5150(5) 0.040(2) Uani 0.50 1 d P
H63 H 0.2749 -0.0217 0.5258 0.048 Uiso 0.50 1 calc PR
O61 O 0.4279(8) 0.0490(3) 0.6292(4) 0.0586(19) Uani 0.50 1 d P
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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'
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
N41 Co1 C21 125.82(15) 1_556 .
N41 Co1 C31 127.58(16) 1_556 .
C21 Co1 C31 87.67(15) . .
N41 Co1 C11 125.81(16) 1_556 .
C21 Co1 C11 90.64(15) . .
C31 Co1 C11 86.84(15) . .
N21 B1 N12 105.8(3) . .
N21 B1 N32 106.6(3) . .
N12 B1 N32 102.8(3) . .
N21 B1 C51 109.5(3) . .
N12 B1 C51 115.6(3) . .
N32 B1 C51 115.7(3) . .
C11 N11 C12 109.9(3) . .
C11 N11 C14 126.3(3) . .
C12 N11 C14 123.8(3) . .
C11 N12 C13 110.9(3) . .
C11 N12 B1 118.5(3) . .
C13 N12 B1 130.1(3) . .
N12 C11 N11 104.4(3) . .
N12 C11 Co1 120.6(3) . .
N11 C11 Co1 134.8(3) . .
C13 C12 N11 107.8(4) . .
C13 C12 H12 126.1 . .
N11 C12 H12 126.1 . .
C12 C13 N12 106.9(4) . .
C12 C13 H13 126.5 . .
N12 C13 H13 126.5 . .
N11 C14 C16 108.0(4) . .
N11 C14 C17 107.8(4) . 1_556
C16 C14 C17 113.0(4) . 1_556
N11 C14 C15 110.3(4) . .
C16 C14 C15 109.4(4) . .
C17 C14 C15 108.2(4) 1_556 .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 1_554 .
C14 C17 H17B 109.5 1_554 .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 1_554 .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 N21 C22 110.5(3) . .
C21 N21 B1 122.0(3) . .
C22 N21 B1 127.5(3) . .
C21 N22 C23 109.2(3) . .
C21 N22 C24 127.5(3) . .
C23 N22 C24 123.3(3) . .
N21 C21 N22 105.1(3) . .
N21 C21 Co1 118.5(3) . .
N22 C21 Co1 136.3(3) . .
C23 C22 N21 107.4(3) . .
C23 C22 H22 126.3 . .
N21 C22 H22 126.3 . .
C22 C23 N22 107.6(3) . .
C22 C23 H23 126.2 . .
N22 C23 H23 126.2 . .
N22 C24 C25 108.9(3) . .
N22 C24 C26 110.1(3) . .
C25 C24 C26 109.8(4) . .
N22 C24 C27 108.7(3) . .
C25 C24 C27 111.2(4) . .
C26 C24 C27 108.2(4) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C31 N31 C32 109.8(3) 1_554 .
C31 N31 C34 126.8(3) 1_554 .
C32 N31 C34 123.4(3) . .
C31 N32 C33 110.0(3) . .
C31 N32 B1 119.6(3) . .
C33 N32 B1 130.1(3) . .
N32 C31 N31 105.0(3) . 1_556
N32 C31 Co1 120.2(3) . .
N31 C31 Co1 134.4(3) 1_556 .
C33 C32 N31 107.0(4) 1_554 .
C33 C32 H32 126.5 1_554 .
N31 C32 H32 126.5 . .
C32 C33 N32 108.2(4) 1_556 .
C32 C33 H33 125.9 1_556 .
N32 C33 H33 125.9 . .
N31 C34 C35 108.4(3) . .
N31 C34 C36 108.0(3) . .
C35 C34 C36 112.8(4) . .
N31 C34 C37 110.1(4) . .
C35 C34 C37 109.5(4) . .
C36 C34 C37 108.1(4) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C41 N41 Co1 179.7(3) . 1_554
N41 C41 C43 110.7(4) . .
N41 C41 C44 110.6(4) . .
C43 C41 C44 108.2(6) . .
N41 C41 C42 109.8(4) . .
C43 C41 C42 108.5(5) . .
C44 C41 C42 108.9(5) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C56 C51 C52 115.6(4) . .
C56 C51 B1 122.5(4) . .
C52 C51 B1 121.6(4) . .
C53 C52 C51 122.4(5) . .
C53 C52 H52 118.8 . .
C51 C52 H52 118.8 . .
C54 C53 C52 120.4(5) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C55 C54 C53 119.2(4) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C54 C55 C56 120.0(5) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C51 C56 C55 122.2(5) . .
C51 C56 H56 118.9 . .
C55 C56 H56 118.9 . .
O61 C61 C62 121.6(8) . .
O61 C61 C63 121.9(9) . .
C62 C61 C63 116.5(7) . .
C63 C62 C61 122.7(8) 3_656 .
C63 C62 H62 118.7 3_656 .
C61 C62 H62 118.7 . .
C62 C63 C61 120.8(9) 3_656 .
C62 C63 H63 119.6 3_656 .
C61 C63 H63 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N41 1.660(3) 1_556
Co1 C21 1.949(4) .
Co1 C31 1.952(4) .
Co1 C11 1.988(4) .
B1 N21 1.544(6) .
B1 N12 1.560(5) .
B1 N32 1.561(5) .
B1 C51 1.617(6) .
N11 C11 1.379(5) .
N11 C12 1.379(6) .
N11 C14 1.491(6) .
N12 C11 1.359(5) .
N12 C13 1.381(5) .
C12 C13 1.339(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C16 1.510(7) .
C14 C17 1.528(7) 1_556
C14 C15 1.528(7) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C14 1.528(7) 1_554
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N21 C21 1.356(5) .
N21 C22 1.379(5) .
N22 C21 1.375(5) .
N22 C23 1.390(5) .
N22 C24 1.492(5) .
C22 C23 1.335(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.517(6) .
C24 C26 1.517(6) .
C24 C27 1.519(6) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N31 C31 1.378(5) 1_554
N31 C32 1.383(5) .
N31 C34 1.496(5) .
N32 C31 1.361(5) .
N32 C33 1.373(5) .
C31 N31 1.378(5) 1_556
C32 C33 1.341(6) 1_554
C32 H32 0.9300 .
C33 C32 1.341(6) 1_556
C33 H33 0.9300 .
C34 C35 1.518(6) .
C34 C36 1.520(7) .
C34 C37 1.527(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
N41 C41 1.463(5) .
N41 Co1 1.660(3) 1_554
C41 C43 1.500(7) .
C41 C44 1.511(8) .
C41 C42 1.517(7) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C51 C56 1.390(6) .
C51 C52 1.393(6) .
C52 C53 1.377(6) .
C52 H52 0.9300 .
C53 C54 1.375(8) .
C53 H53 0.9300 .
C54 C55 1.364(8) .
C54 H54 0.9300 .
C55 C56 1.395(7) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C61 O61 1.223(10) .
C61 C62 1.437(14) .
C61 C63 1.452(13) .
C62 C63 1.323(13) 3_656
C62 H62 0.9300 .
C63 C62 1.323(13) 3_656
C63 H63 0.9300 .
