#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:12:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/86/4088669.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_4088669
loop_
_publ_author_name
'Carpenter, Alex E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 A Well-Defined Isocyano Analogue of HCo(CO)4. 1: Synthesis,
 Decomposition, and Catalytic 1,1-Hydrogenation of Isocyanides
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2309
_journal_paper_doi               10.1021/acs.organomet.6b00297
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         '0.5(C50 H51.5 Co N2), 0.25(C50 H51 Co N2)'
_chemical_formula_sum            'C37.5 H38.5 Co0.75 N1.5'
_chemical_formula_weight         554.39
_chemical_melting_point          ?
_chemical_name_common            Co(HCNArMes2)(CNArMEs2)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-22
_audit_creation_method
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;
_cell_angle_alpha                94.906(3)
_cell_angle_beta                 106.630(3)
_cell_angle_gamma                110.407(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3496(5)
_cell_length_b                   15.7745(7)
_cell_length_c                   18.5671(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.47
_cell_volume                     2921.0(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63119
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_min         1.408
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0493 before and 0.0458 after correction. 
The Ratio of minimum to maximum transmission is 0.9567. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_colour_lustre     Dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1177
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         17921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+1.7801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12469
_reflns_number_total             17921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00297_si_002.cif
_cod_data_source_block           jfig596_0m_CoLHL
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C37.50 H38.50 Co0.75 N1.50'
_cod_database_code               4088669
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Uiso/Uaniso restraints and constraints 
Uanis(C51) = Uanis(C52) 
3. Others 
 Sof(C2B)=1-FVAR(1) 
 Sof(C1A)=FVAR(1) 
 Sof(C2A)=1-FVAR(2) 
 Sof(C1B)=FVAR(2) 
 Sof(Co1A)=1-FVAR(3) 
 Sof(Co1B)=FVAR(3) 
 Fixed Sof: H1A(0.5) C51(0.5) H51(0.5) C52(0.5) Co2(0.5) 
4.a Aromatic/amide H refined with riding coordinates: 
 C5(H5), C6(H6), C7(H7), C12(H12), C15(H15), C21(H21), C24(H24), C29(H29), 
 C30(H30), C31(H31), C36(H36), C39(H39), C45(H45), C48(H48), C55(H55), C56(H56), 
  C57(H57), C62(H62), C65(H65), C71(H71), C74(H74), C51(H51) 
4.b Idealised Me refined as rotating group: 
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C20(H20A,H20B, 
 H20C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C38(H38A, 
 H38B,H38C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), 
 C50(H50A,H50B,H50C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C67(H67A,H67B, 
 H67C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C), C76(H76A,H76B,H76C) 
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.77732(17) 0.50650(12) 0.16844(10) 0.0170(3) Uani 1 1 d . . . .
C4 C 0.74460(17) 0.41085(12) 0.15403(10) 0.0176(3) Uani 1 1 d . . . .
C5 C 0.83871(19) 0.37904(13) 0.14080(11) 0.0214(4) Uani 1 1 d . . . .
H5 H 0.8174 0.3144 0.1300 0.026 Uiso 1 1 calc R . . .
C6 C 0.96242(19) 0.44011(14) 0.14321(11) 0.0234(4) Uani 1 1 d . . . .
H6 H 1.0262 0.4175 0.1354 0.028 Uiso 1 1 calc R . . .
C7 C 0.99290(18) 0.53448(13) 0.15705(11) 0.0204(4) Uani 1 1 d . . . .
H7 H 1.0779 0.5762 0.1586 0.024 Uiso 1 1 calc R . . .
C8 C 0.90130(17) 0.56897(12) 0.16868(10) 0.0173(3) Uani 1 1 d . . . .
C9 C 0.93093(16) 0.66964(12) 0.17682(10) 0.0168(3) Uani 1 1 d . . . .
C10 C 0.97227(17) 0.72712(13) 0.24924(10) 0.0189(3) Uani 1 1 d . . . .
C11 C 1.0002(2) 0.69138(15) 0.32195(11) 0.0297(4) Uani 1 1 d . . . .
H11A H 0.9577 0.7118 0.3551 0.044 Uiso 1 1 calc GR . . .
H11B H 1.0969 0.7153 0.3487 0.044 Uiso 1 1 calc GR . . .
H11C H 0.9642 0.6237 0.3095 0.044 Uiso 1 1 calc GR . . .
C12 C 0.98655(18) 0.81909(13) 0.25267(11) 0.0215(4) Uani 1 1 d . . . .
H12 H 1.0151 0.8584 0.3014 0.026 Uiso 1 1 calc R . A .
C13 C 0.95988(17) 0.85478(13) 0.18637(11) 0.0208(4) Uani 1 1 d . . . .
C14 C 0.9603(2) 0.95019(14) 0.18963(13) 0.0284(4) Uani 1 1 d . . . .
H14A H 0.8712 0.9463 0.1601 0.043 Uiso 1 1 calc GR . . .
H14B H 1.0256 0.9866 0.1677 0.043 Uiso 1 1 calc GR . . .
H14C H 0.9844 0.9801 0.2432 0.043 Uiso 1 1 calc GR . . .
C15 C 0.92519(18) 0.79779(13) 0.11550(11) 0.0204(4) Uani 1 1 d . . . .
H15 H 0.9112 0.8225 0.0703 0.025 Uiso 1 1 calc R . B .
C16 C 0.91050(17) 0.70568(13) 0.10917(10) 0.0184(3) Uani 1 1 d . . . .
C17 C 0.8713(2) 0.64590(14) 0.03209(11) 0.0245(4) Uani 1 1 d . . . .
H17A H 0.7876 0.5928 0.0228 0.037 Uiso 1 1 calc GR . . .
H17B H 0.9418 0.6239 0.0310 0.037 Uiso 1 1 calc GR . . .
H17C H 0.8591 0.6819 -0.0079 0.037 Uiso 1 1 calc GR . . .
C18 C 0.61415(17) 0.34242(12) 0.15283(10) 0.0178(3) Uani 1 1 d . . . .
C19 C 0.49462(18) 0.32843(13) 0.09445(10) 0.0201(4) Uani 1 1 d . . . .
C20 C 0.4899(2) 0.38477(15) 0.03311(11) 0.0270(4) Uani 1 1 d . . . .
H20A H 0.4732 0.4388 0.0498 0.041 Uiso 1 1 calc GR . . .
H20B H 0.4179 0.3469 -0.0145 0.041 Uiso 1 1 calc GR . . .
H20C H 0.5754 0.4053 0.0240 0.041 Uiso 1 1 calc GR . . .
C21 C 0.37735(19) 0.25919(13) 0.09308(11) 0.0234(4) Uani 1 1 d . . . .
H21 H 0.2965 0.2488 0.0532 0.028 Uiso 1 1 calc R . . .
C22 C 0.37383(19) 0.20468(13) 0.14764(12) 0.0234(4) Uani 1 1 d . . . .
C23 C 0.2449(2) 0.12979(15) 0.14374(14) 0.0324(5) Uani 1 1 d . . . .
H23A H 0.1840 0.1577 0.1522 0.049 Uiso 1 1 calc GR . . .
H23B H 0.2629 0.0944 0.1834 0.049 Uiso 1 1 calc GR . . .
H23C H 0.2039 0.0885 0.0930 0.049 Uiso 1 1 calc GR . . .
C24 C 0.49211(19) 0.22083(13) 0.20524(11) 0.0228(4) Uani 1 1 d . . . .
H24 H 0.4911 0.1848 0.2437 0.027 Uiso 1 1 calc R . . .
C25 C 0.61293(18) 0.28829(12) 0.20863(10) 0.0196(4) Uani 1 1 d . . . .
C26 C 0.7396(2) 0.30203(14) 0.27262(11) 0.0259(4) Uani 1 1 d . . . .
H26A H 0.7946 0.2779 0.2519 0.039 Uiso 1 1 calc GR . . .
H26B H 0.7167 0.2690 0.3123 0.039 Uiso 1 1 calc GR . . .
H26C H 0.7895 0.3681 0.2951 0.039 Uiso 1 1 calc GR . . .
C27 C 0.50170(18) 0.83695(13) 0.17639(10) 0.0191(3) Uani 1 1 d . . . .
C28 C 0.51389(18) 0.92472(13) 0.16192(10) 0.0193(3) Uani 1 1 d . . . .
C29 C 0.4185(2) 0.95782(13) 0.16957(11) 0.0235(4) Uani 1 1 d . . . .
H29 H 0.4272 1.0180 0.1612 0.028 Uiso 1 1 calc R . . .
C30 C 0.3111(2) 0.90461(14) 0.18915(13) 0.0285(4) Uani 1 1 d . . . .
H30 H 0.2470 0.9283 0.1946 0.034 Uiso 1 1 calc R . . .
C31 C 0.29764(19) 0.81675(14) 0.20082(12) 0.0250(4) Uani 1 1 d . . . .
H31 H 0.2229 0.7799 0.2133 0.030 Uiso 1 1 calc R . . .
C32 C 0.39145(18) 0.78163(12) 0.19460(10) 0.0191(3) Uani 1 1 d . . . .
C33 C 0.62254(18) 0.98181(13) 0.13546(11) 0.0191(3) Uani 1 1 d . . . .
C34 C 0.72839(19) 1.05988(13) 0.18517(11) 0.0228(4) Uani 1 1 d . . . .
C35 C 0.7453(2) 1.07915(15) 0.26898(12) 0.0309(5) Uani 1 1 d . . . .
H35A H 0.6677 1.0891 0.2748 0.046 Uiso 1 1 calc GR . . .
H35B H 0.8264 1.1346 0.2957 0.046 Uiso 1 1 calc GR . . .
H35C H 0.7529 1.0263 0.2912 0.046 Uiso 1 1 calc GR . . .
C36 C 0.8207(2) 1.11757(14) 0.15654(13) 0.0273(4) Uani 1 1 d . . . .
H36 H 0.8911 1.1718 0.1898 0.033 Uiso 1 1 calc R . . .
C37 C 0.8120(2) 1.09760(15) 0.08087(13) 0.0295(5) Uani 1 1 d . . . .
C38 C 0.9084(2) 1.16292(19) 0.04947(16) 0.0431(6) Uani 1 1 d . . . .
H38A H 0.9422 1.1279 0.0203 0.065 Uiso 1 1 calc GR . . .
H38B H 0.9832 1.2089 0.0921 0.065 Uiso 1 1 calc GR . . .
H38C H 0.8623 1.1943 0.0156 0.065 Uiso 1 1 calc GR . . .
C39 C 0.7108(2) 1.01695(15) 0.03392(12) 0.0282(4) Uani 1 1 d . . . .
H39 H 0.7068 1.0011 -0.0175 0.034 Uiso 1 1 calc R . . .
C40 C 0.6149(2) 0.95849(14) 0.05935(11) 0.0230(4) Uani 1 1 d . . . .
C41 C 0.5058(2) 0.87197(15) 0.00623(11) 0.0288(4) Uani 1 1 d . . . .
H41A H 0.5259 0.8183 0.0186 0.043 Uiso 1 1 calc GR . . .
H41B H 0.4999 0.8757 -0.0470 0.043 Uiso 1 1 calc GR . . .
H41C H 0.4205 0.8655 0.0125 0.043 Uiso 1 1 calc GR . . .
C42 C 0.37611(17) 0.68754(12) 0.20722(10) 0.0173(3) Uani 1 1 d . . . .
C43 C 0.42860(18) 0.67497(13) 0.28226(10) 0.0210(4) Uani 1 1 d . . . .
C44 C 0.4974(2) 0.75545(14) 0.34884(11) 0.0295(4) Uani 1 1 d . . . .
H44A H 0.5392 0.7360 0.3947 0.044 Uiso 1 1 calc GR . . .
H44B H 0.4319 0.7783 0.3581 0.044 Uiso 1 1 calc GR . . .
H44C H 0.5661 0.8048 0.3373 0.044 Uiso 1 1 calc GR . . .
C45 C 0.41658(19) 0.58585(13) 0.29283(11) 0.0230(4) Uani 1 1 d . . . .
H45 H 0.4513 0.5765 0.3431 0.028 Uiso 1 1 calc R . C .
C46 C 0.35453(18) 0.51044(13) 0.23085(11) 0.0220(4) Uani 1 1 d . . . .
C47 C 0.3445(2) 0.41551(14) 0.24323(13) 0.0311(5) Uani 1 1 d . . . .
H47A H 0.3917 0.3933 0.2144 0.047 Uiso 1 1 calc GR . . .
H47B H 0.2503 0.3732 0.2253 0.047 Uiso 1 1 calc GR . . .
H47C H 0.3849 0.4182 0.2981 0.047 Uiso 1 1 calc GR . . .
C48 C 0.30448(18) 0.52489(13) 0.15706(11) 0.0206(4) Uani 1 1 d . . . .
H48 H 0.2631 0.4738 0.1148 0.025 Uiso 1 1 calc R . D .
C49 C 0.31350(17) 0.61231(13) 0.14360(10) 0.0190(3) Uani 1 1 d . . . .
C50 C 0.2572(2) 0.62674(15) 0.06397(11) 0.0280(4) Uani 1 1 d . . . .
H50A H 0.3276 0.6738 0.0517 0.042 Uiso 1 1 calc GR . . .
H50B H 0.1843 0.6474 0.0615 0.042 Uiso 1 1 calc GR . . .
H50C H 0.2230 0.5685 0.0268 0.042 Uiso 1 1 calc GR . . .
N1 N 0.68296(15) 0.53723(11) 0.18162(9) 0.0202(3) Uani 1 1 d . . . .
N2 N 0.60210(17) 0.80749(11) 0.17168(10) 0.0235(3) Uani 1 1 d . . . .
C1A C 0.6774(5) 0.6165(4) 0.1865(2) 0.0201(14) Uani 0.459(10) 1 d . P E 1
H1A H 0.608(4) 0.626(3) 0.202(2) 0.013(10) Uiso 0.5 1 d . P F 1
C2A C 0.6739(5) 0.7747(4) 0.1719(3) 0.0211(14) Uani 0.462(10) 1 d . P E 1
Co1A Co 0.79963(5) 0.72924(4) 0.17827(3) 0.01605(15) Uani 0.4529(8) 1 d . P E 1
C1B C 0.6180(4) 0.7330(3) 0.1832(2) 0.0197(12) Uani 0.538(10) 1 d . P E 2
H1B H 0.688(3) 0.724(2) 0.1774(18) 0.061(9) Uiso 1 1 d . . G 2
C2B C 0.6145(4) 0.5720(3) 0.19158(19) 0.0176(11) Uani 0.541(10) 1 d . P E 2
Co1B Co 0.50337(4) 0.62498(3) 0.20302(2) 0.01577(12) Uani 0.5471(8) 1 d . P E 2
C53 C 0.81318(17) 0.67570(12) 0.51868(10) 0.0177(3) Uani 1 1 d . . . .
C54 C 0.89066(18) 0.77073(12) 0.53114(10) 0.0195(4) Uani 1 1 d . . . .
C55 C 1.02431(18) 0.79836(14) 0.53763(11) 0.0228(4) Uani 1 1 d . . . .
H55 H 1.0772 0.8624 0.5456 0.027 Uiso 1 1 calc R . . .
C56 C 1.08213(18) 0.73552(14) 0.53277(11) 0.0228(4) Uani 1 1 d . . . .
H56 H 1.1737 0.7561 0.5372 0.027 Uiso 1 1 calc R . . .
C57 C 1.00614(17) 0.64210(13) 0.52137(11) 0.0209(4) Uani 1 1 d . . . .
H57 H 1.0461 0.5987 0.5185 0.025 Uiso 1 1 calc R . . .
C58 C 0.87159(17) 0.61126(12) 0.51409(10) 0.0176(3) Uani 1 1 d . . . .
C59 C 0.79129(17) 0.51112(12) 0.50122(10) 0.0174(3) Uani 1 1 d . . . .
C60 C 0.71103(18) 0.46154(13) 0.42532(11) 0.0211(4) Uani 1 1 d . . . .
C61 C 0.7106(2) 0.50835(15) 0.35848(11) 0.0302(4) Uani 1 1 d . . . .
H61A H 0.6419 0.4657 0.3117 0.045 Uiso 1 1 calc GR . . .
H61B H 0.7983 0.5266 0.3521 0.045 Uiso 1 1 calc GR . . .
H61C H 0.6913 0.5634 0.3678 0.045 Uiso 1 1 calc GR . . .
C62 C 0.63262(19) 0.36768(13) 0.41437(12) 0.0239(4) Uani 1 1 d . . . .
H62 H 0.5772 0.3339 0.3638 0.029 Uiso 1 1 calc R . H .
C63 C 0.63339(19) 0.32234(13) 0.47535(12) 0.0242(4) Uani 1 1 d . . . .
C64 C 0.5446(2) 0.22241(14) 0.46155(14) 0.0329(5) Uani 1 1 d . . . .
H64A H 0.4620 0.2172 0.4711 0.049 Uiso 1 1 calc GR . . .
H64B H 0.5906 0.1917 0.4963 0.049 Uiso 1 1 calc GR . . .
H64C H 0.5231 0.1929 0.4082 0.049 Uiso 1 1 calc GR . . .
C65 C 0.71391(18) 0.37236(13) 0.54965(12) 0.0229(4) Uani 1 1 d . . . .
H65 H 0.7149 0.3415 0.5914 0.028 Uiso 1 1 calc R . H .
C66 C 0.79313(17) 0.46666(13) 0.56408(10) 0.0196(4) Uani 1 1 d . . . .
C67 C 0.8778(2) 0.51902(15) 0.64484(11) 0.0291(4) Uani 1 1 d . . . .
H67A H 0.8675 0.5778 0.6534 0.044 Uiso 1 1 calc GR . . .
H67B H 0.9717 0.5311 0.6524 0.044 Uiso 1 1 calc GR . . .
H67C H 0.8494 0.4822 0.6813 0.044 Uiso 1 1 calc GR . . .
C68 C 0.83623(18) 0.84273(12) 0.54005(11) 0.0217(4) Uani 1 1 d . . . .
C69 C 0.81256(19) 0.86374(13) 0.60781(12) 0.0255(4) Uani 1 1 d . . . .
C70 C 0.8297(2) 0.80908(15) 0.66991(12) 0.0317(5) Uani 1 1 d . . . .
H70A H 0.7498 0.7519 0.6567 0.048 Uiso 1 1 calc GR . . .
H70B H 0.8424 0.8459 0.7189 0.048 Uiso 1 1 calc GR . . .
H70C H 0.9079 0.7939 0.6745 0.048 Uiso 1 1 calc GR . . .
C71 C 0.7706(2) 0.93566(14) 0.61723(14) 0.0327(5) Uani 1 1 d . . . .
H71 H 0.7579 0.9516 0.6641 0.039 Uiso 1 1 calc R . . .
C72 C 0.7469(2) 0.98459(14) 0.55998(16) 0.0376(6) Uani 1 1 d . . . .
C73 C 0.6974(3) 1.06018(17) 0.57096(19) 0.0559(8) Uani 1 1 d . . . .
H73A H 0.6079 1.0427 0.5334 0.084 Uiso 1 1 calc GR . . .
H73B H 0.7583 1.1178 0.5636 0.084 Uiso 1 1 calc GR . . .
H73C H 0.6937 1.0692 0.6230 0.084 Uiso 1 1 calc GR . . .
C74 C 0.7691(2) 0.96176(14) 0.49320(15) 0.0360(5) Uani 1 1 d . . . .
H74 H 0.7514 0.9941 0.4532 0.043 Uiso 1 1 calc R . . .
C75 C 0.81624(19) 0.89320(14) 0.48215(13) 0.0281(4) Uani 1 1 d . . . .
C76 C 0.8465(2) 0.87495(18) 0.41012(13) 0.0377(5) Uani 1 1 d . . . .
H76A H 0.9435 0.9007 0.4216 0.057 Uiso 1 1 calc GR . . .
H76B H 0.8053 0.9041 0.3715 0.057 Uiso 1 1 calc GR . . .
H76C H 0.8106 0.8081 0.3903 0.057 Uiso 1 1 calc GR . . .
N6 N 0.67859(15) 0.64797(11) 0.51156(9) 0.0202(3) Uani 1 1 d . . . .
C51 C 0.5883(4) 0.5668(3) 0.5025(2) 0.0182(5) Uani 0.5 1 d . P H -1
H51 H 0.5031 0.5662 0.4997 0.022 Uiso 0.5 1 calc R P H -1
C52 C 0.5734(4) 0.6056(3) 0.5092(2) 0.0182(5) Uani 0.5 1 d . P H -1
Co2 Co 0.59706(5) 0.44937(3) 0.49382(3) 0.01507(10) Uani 0.5 1 d . P H -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C4 C3 C8 120.81(16) .
N1 C3 C4 117.91(16) .
N1 C3 C8 121.28(16) .
C3 C4 C18 122.47(16) .
C5 C4 C3 118.48(16) .
C5 C4 C18 119.05(16) .
C4 C5 H5 119.5 .
C6 C5 C4 121.08(18) .
C6 C5 H5 119.5 .
C5 C6 H6 120.1 .
C5 C6 C7 119.71(17) .
C7 C6 H6 120.1 .
C6 C7 H7 119.4 .
C6 C7 C8 121.12(17) .
C8 C7 H7 119.4 .
C3 C8 C9 120.71(15) .
C7 C8 C3 118.75(16) .
C7 C8 C9 120.45(16) .
C8 C9 Co1A 125.66(12) .
C10 C9 C8 121.36(16) .
C10 C9 C16 120.51(16) .
C10 C9 Co1A 70.20(10) .
C16 C9 C8 118.07(16) .
C16 C9 Co1A 74.13(10) .
C9 C10 C11 121.42(17) .
C9 C10 Co1A 69.24(10) .
C11 C10 Co1A 130.81(14) .
C12 C10 C9 118.75(17) .
C12 C10 C11 119.82(17) .
C12 C10 Co1A 71.63(11) .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11B 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12 119.2 .
C10 C12 Co1A 68.70(10) .
C13 C12 C10 121.66(17) .
C13 C12 H12 119.2 .
C13 C12 Co1A 72.69(11) .
Co1A C12 H12 132.7 .
C12 C13 C14 121.45(18) .
C12 C13 C15 118.55(17) .
C12 C13 Co1A 68.56(11) .
C14 C13 Co1A 128.32(13) .
C15 C13 C14 119.91(17) .
C15 C13 Co1A 72.04(11) .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14B 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15 119.1 .
C13 C15 Co1A 69.94(11) .
C16 C15 C13 121.83(17) .
C16 C15 H15 119.1 .
C16 C15 Co1A 69.99(10) .
Co1A C15 H15 134.8 .
C9 C16 C17 120.91(17) .
C9 C16 Co1A 66.15(10) .
C15 C16 C9 118.54(16) .
C15 C16 C17 120.54(16) .
C15 C16 Co1A 72.05(11) .
C17 C16 Co1A 133.22(13) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17B 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C4 121.00(16) .
C25 C18 C4 118.89(16) .
C25 C18 C19 120.03(17) .
C18 C19 C20 122.34(17) .
C21 C19 C18 118.50(17) .
C21 C19 C20 119.15(17) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20B 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C19 C21 H21 118.8 .
C22 C21 C19 122.45(18) .
C22 C21 H21 118.8 .
C21 C22 C23 120.83(19) .
C24 C22 C21 117.99(17) .
C24 C22 C23 121.18(19) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23B 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24 119.0 .
C22 C24 C25 121.95(18) .
C25 C24 H24 119.0 .
C18 C25 C26 121.40(17) .
C24 C25 C18 119.06(17) .
C24 C25 C26 119.54(17) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26B 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C32 120.42(17) .
N2 C27 C28 117.46(16) .
N2 C27 C32 122.13(17) .
C27 C28 C33 121.94(16) .
C29 C28 C27 118.83(17) .
C29 C28 C33 119.18(17) .
C28 C29 H29 119.5 .
C30 C29 C28 121.10(18) .
C30 C29 H29 119.5 .
C29 C30 H30 120.2 .
C31 C30 C29 119.58(18) .
C31 C30 H30 120.2 .
C30 C31 H31 119.5 .
C30 C31 C32 121.08(18) .
C32 C31 H31 119.5 .
C27 C32 C42 120.42(16) .
C31 C32 C27 118.94(17) .
C31 C32 C42 120.64(16) .
C34 C33 C28 120.42(16) .
C34 C33 C40 120.20(17) .
C40 C33 C28 119.33(17) .
C33 C34 C35 120.27(17) .
C36 C34 C33 119.11(18) .
C36 C34 C35 120.57(19) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C34 C36 H36 119.3 .
C37 C36 C34 121.5(2) .
C37 C36 H36 119.3 .
C36 C37 C38 121.0(2) .
C36 C37 C39 118.28(18) .
C39 C37 C38 120.7(2) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39 118.9 .
C37 C39 C40 122.29(19) .
C40 C39 H39 118.9 .
C33 C40 C41 120.93(18) .
C39 C40 C33 118.49(19) .
C39 C40 C41 120.59(18) .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41B 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C32 C42 Co1B 126.66(12) .
C43 C42 C32 119.36(16) .
C43 C42 C49 121.09(17) .
C43 C42 Co1B 73.63(11) .
C49 C42 C32 119.51(16) .
C49 C42 Co1B 70.55(10) .
C42 C43 C44 120.58(17) .
C42 C43 Co1B 66.67(10) .
C44 C43 Co1B 130.24(14) .
C45 C43 C42 118.58(17) .
C45 C43 C44 120.83(17) .
C45 C43 Co1B 74.08(11) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44B 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45 119.3 .
C43 C45 Co1B 68.08(11) .
C46 C45 C43 121.30(18) .
C46 C45 H45 119.3 .
C46 C45 Co1B 72.36(11) .
Co1B C45 H45 133.6 .
C45 C46 C47 120.50(18) .
C45 C46 Co1B 70.73(11) .
C47 C46 Co1B 133.42(14) .
C48 C46 C45 118.98(17) .
C48 C46 C47 120.50(18) .
C48 C46 Co1B 67.52(10) .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48 119.1 .
C46 C48 C49 121.87(17) .
C46 C48 Co1B 75.01(11) .
C49 C48 H48 119.1 .
C49 C48 Co1B 67.72(10) .
Co1B C48 H48 131.0 .
C42 C49 C50 120.46(17) .
C42 C49 Co1B 68.87(10) .
C48 C49 C42 118.17(17) .
C48 C49 C50 121.37(17) .
C48 C49 Co1B 73.21(11) .
C50 C49 Co1B 129.74(13) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C1A N1 C3 131.7(3) .
C2B N1 C3 172.2(3) .
C2A N2 C27 170.8(3) .
C1B N2 C27 130.9(2) .
N1 C1A H1A 119(3) .
N1 C1A Co1A 129.4(3) .
Co1A C1A H1A 111(3) .
N2 C2A Co1A 175.5(4) .
C9 Co1A C10 40.57(7) .
C9 Co1A C12 72.10(7) .
C9 Co1A C13 84.97(7) .
C9 Co1A C15 70.46(7) .
C9 Co1A C16 39.72(7) .
C10 Co1A C12 39.67(7) .
C10 Co1A C13 71.58(7) .
C10 Co1A C15 83.61(7) .
C10 Co1A C16 72.02(7) .
C12 Co1A C13 38.75(7) .
C12 Co1A C15 69.06(7) .
C12 Co1A C16 83.45(7) .
C13 Co1A C15 38.02(7) .
C13 Co1A C16 69.85(7) .
C16 Co1A C15 37.95(7) .
C1A Co1A C9 89.98(14) .
C1A Co1A C10 99.30(14) .
C1A Co1A C12 131.70(14) .
C1A Co1A C13 170.35(14) .
C1A Co1A C15 146.41(14) .
C1A Co1A C16 110.94(14) .
C2A Co1A C9 174.98(15) .
C2A Co1A C10 144.30(15) .
C2A Co1A C12 112.71(16) .
C2A Co1A C13 97.97(19) .
C2A Co1A C15 109.46(19) .
C2A Co1A C16 137.72(17) .
C2A Co1A C1A 87.7(2) .
N2 C1B H1B 120(2) .
N2 C1B Co1B 130.0(3) .
Co1B C1B H1B 110(2) .
N1 C2B Co1B 177.6(3) .
C42 Co1B C43 39.70(7) .
C42 Co1B C45 69.68(7) .
C42 Co1B C46 82.48(7) .
C42 Co1B C48 71.04(7) .
C42 Co1B C49 40.58(7) .
C43 Co1B C45 37.83(7) .
C43 Co1B C46 68.42(7) .
C43 Co1B C48 82.74(7) .
C45 Co1B C46 36.92(7) .
C48 Co1B C45 67.75(7) .
C48 Co1B C46 37.47(7) .
C49 Co1B C43 72.30(7) .
C49 Co1B C45 82.83(7) .
C49 Co1B C46 69.66(7) .
C49 Co1B C48 39.07(7) .
C1B Co1B C42 89.64(12) .
C1B Co1B C43 104.19(12) .
C1B Co1B C45 137.70(12) .
C1B Co1B C46 171.90(12) .
C1B Co1B C48 140.73(12) .
C1B Co1B C49 105.40(12) .
C2B Co1B C42 175.24(13) .
C2B Co1B C43 144.95(12) .
C2B Co1B C45 114.86(14) .
C2B Co1B C46 100.37(16) .
C2B Co1B C48 108.92(15) .
C2B Co1B C49 136.85(13) .
C2B Co1B C1B 87.62(18) .
C58 C53 C54 120.01(16) .
N6 C53 C54 118.48(16) .
N6 C53 C58 121.51(16) .
C53 C54 C68 122.60(16) .
C55 C54 C53 118.54(17) .
C55 C54 C68 118.84(16) .
C54 C55 H55 119.1 .
C56 C55 C54 121.79(18) .
C56 C55 H55 119.1 .
C55 C56 H56 120.2 .
C55 C56 C57 119.61(17) .
C57 C56 H56 120.2 .
C56 C57 H57 119.7 .
C56 C57 C58 120.55(18) .
C58 C57 H57 119.7 .
C53 C58 C59 120.55(15) .
C57 C58 C53 119.50(17) .
C57 C58 C59 119.95(16) .
C58 C59 Co2 127.50(13) .
C60 C59 C58 118.98(16) .
C60 C59 Co2 69.65(10) .
C66 C59 C58 120.12(16) .
C66 C59 C60 120.89(17) .
C66 C59 Co2 74.41(10) .
C59 C60 C61 120.91(17) .
C59 C60 Co2 69.57(10) .
C61 C60 Co2 129.55(14) .
C62 C60 C59 118.29(18) .
C62 C60 C61 120.80(17) .
C62 C60 Co2 72.47(11) .
C60 C61 H61A 109.5 .
C60 C61 H61B 109.5 .
C60 C61 H61C 109.5 .
H61A C61 H61B 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C60 C62 H62 119.1 .
C60 C62 Co2 67.98(11) .
C63 C62 C60 121.81(18) .
C63 C62 H62 119.1 .
C63 C62 Co2 75.40(12) .
Co2 C62 H62 130.1 .
C62 C63 C64 120.19(19) .
C62 C63 C65 118.96(18) .
C62 C63 Co2 66.94(11) .
C64 C63 Co2 131.78(14) .
C65 C63 C64 120.80(19) .
C65 C63 Co2 71.69(11) .
C63 C64 H64A 109.5 .
C63 C64 H64B 109.5 .
C63 C64 H64C 109.5 .
H64A C64 H64B 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C63 C65 H65 119.2 .
C63 C65 C66 121.67(18) .
C63 C65 Co2 71.35(11) .
C66 C65 H65 119.2 .
C66 C65 Co2 68.76(11) .
Co2 C65 H65 134.4 .
C59 C66 C67 121.13(17) .
C59 C66 Co2 66.18(10) .
C65 C66 C59 118.36(17) .
C65 C66 C67 120.51(17) .
C65 C66 Co2 73.74(11) .
C67 C66 Co2 131.81(14) .
C66 C67 H67A 109.5 .
C66 C67 H67B 109.5 .
C66 C67 H67C 109.5 .
H67A C67 H67B 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C69 C68 C54 119.93(17) .
C69 C68 C75 120.08(19) .
C75 C68 C54 119.88(18) .
C68 C69 C70 121.17(18) .
C71 C69 C68 119.1(2) .
C71 C69 C70 119.8(2) .
C69 C70 H70A 109.5 .
C69 C70 H70B 109.5 .
C69 C70 H70C 109.5 .
H70A C70 H70B 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
C69 C71 H71 119.1 .
C72 C71 C69 121.7(2) .
C72 C71 H71 119.1 .
C71 C72 C73 120.4(3) .
C74 C72 C71 118.2(2) .
C74 C72 C73 121.4(2) .
C72 C73 H73A 109.5 .
C72 C73 H73B 109.5 .
C72 C73 H73C 109.5 .
H73A C73 H73B 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
C72 C74 H74 118.8 .
C72 C74 C75 122.4(2) .
C75 C74 H74 118.8 .
C68 C75 C76 121.3(2) .
C74 C75 C68 118.5(2) .
C74 C75 C76 120.2(2) .
C75 C76 H76A 109.5 .
C75 C76 H76B 109.5 .
C75 C76 H76C 109.5 .
H76A C76 H76B 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
C51 N6 C53 130.7(2) .
C52 N6 C53 162.7(3) .
C52 N6 C51 32.7(2) .
N6 C51 H51 114.6 .
N6 C51 Co2 130.9(3) .
Co2 C51 H51 114.6 .
N6 C52 Co2 173.3(3) 2_666
C59 Co2 C60 40.78(7) .
C59 Co2 C62 71.67(7) .
C59 Co2 C63 82.78(7) .
C59 Co2 C65 69.25(7) .
C59 Co2 C66 39.41(7) .
C60 Co2 C62 39.54(8) .
C60 Co2 C63 70.07(8) .
C60 Co2 C65 82.66(8) .
C60 Co2 C66 72.15(7) .
C62 Co2 C63 37.67(8) .
C62 Co2 C65 67.85(8) .
C62 Co2 C66 82.94(8) .
C63 Co2 C65 36.96(7) .
C66 Co2 C63 68.39(7) .
C66 Co2 C65 37.49(7) .
C51 Co2 C59 88.73(13) .
C51 Co2 C60 100.56(13) .
C51 Co2 C62 134.79(13) .
C51 Co2 C63 170.43(13) .
C51 Co2 C65 142.40(13) .
C51 Co2 C66 107.44(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 C4 1.403(2) .
C3 C8 1.407(2) .
C3 N1 1.391(2) .
C4 C5 1.399(2) .
C4 C18 1.490(2) .
C5 H5 0.9500 .
C5 C6 1.384(3) .
C6 H6 0.9500 .
C6 C7 1.388(3) .
C7 H7 0.9500 .
C7 C8 1.388(2) .
C8 C9 1.488(2) .
C9 C10 1.409(2) .
C9 C16 1.415(2) .
C9 Co1A 2.0251(18) .
C10 C11 1.500(3) .
C10 C12 1.396(3) .
C10 Co1A 2.0377(19) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12 0.9500 .
C12 C13 1.396(3) .
C12 Co1A 2.0758(19) .
C13 C14 1.499(3) .
C13 C15 1.396(3) .
C13 Co1A 2.1291(18) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 0.9500 .
C15 C16 1.394(3) .
C15 Co1A 2.1563(19) .
C16 C17 1.499(3) .
C16 Co1A 2.1298(18) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.405(3) .
C18 C25 1.398(3) .
C19 C20 1.504(3) .
C19 C21 1.388(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21 0.9500 .
C21 C22 1.384(3) .
C22 C23 1.503(3) .
C22 C24 1.380(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C24 C25 1.392(3) .
C25 C26 1.512(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.400(3) .
C27 C32 1.405(2) .
C27 N2 1.393(2) .
C28 C29 1.391(3) .
C28 C33 1.490(2) .
C29 H29 0.9500 .
C29 C30 1.384(3) .
C30 H30 0.9500 .
C30 C31 1.383(3) .
C31 H31 0.9500 .
C31 C32 1.387(3) .
C32 C42 1.480(3) .
C33 C34 1.397(3) .
C33 C40 1.400(3) .
C34 C35 1.503(3) .
C34 C36 1.395(3) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36 0.9500 .
C36 C37 1.381(3) .
C37 C38 1.510(3) .
C37 C39 1.384(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39 0.9500 .
C39 C40 1.388(3) .
C40 C41 1.504(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.411(3) .
C42 C49 1.414(2) .
C42 Co1B 2.0277(18) .
C43 C44 1.496(3) .
C43 C45 1.401(3) .
C43 Co1B 2.1188(19) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45 0.9500 .
C45 C46 1.397(3) .
C45 Co1B 2.1963(19) .
C46 C47 1.504(3) .
C46 C48 1.396(3) .
C46 Co1B 2.2172(19) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48 0.9500 .
C48 C49 1.396(3) .
C48 Co1B 2.1208(18) .
C49 C50 1.505(3) .
C49 Co1B 2.0499(18) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N1 C1A 1.271(5) .
N1 C2B 1.140(4) .
N2 C2A 1.106(5) .
N2 C1B 1.275(4) .
C1A H1A 0.97(4) .
C1A Co1A 1.886(6) .
C2A Co1A 1.788(5) .
C1B H1B 0.89(3) .
C1B Co1B 1.889(5) .
C2B Co1B 1.787(4) .
C53 C54 1.407(2) .
C53 C58 1.403(3) .
C53 N6 1.397(2) .
C54 C55 1.390(3) .
C54 C68 1.488(3) .
C55 H55 0.9500 .
C55 C56 1.376(3) .
C56 H56 0.9500 .
C56 C57 1.384(3) .
C57 H57 0.9500 .
C57 C58 1.393(2) .
C58 C59 1.480(2) .
C59 C60 1.417(3) .
C59 C66 1.411(3) .
C59 Co2 2.0330(17) .
C60 C61 1.497(3) .
C60 C62 1.397(3) .
C60 Co2 2.0341(19) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62 0.9500 .
C62 C63 1.390(3) .
C62 Co2 2.092(2) .
C63 C64 1.497(3) .
C63 C65 1.396(3) .
C63 Co2 2.201(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65 0.9500 .
C65 C66 1.398(3) .
C65 Co2 2.2048(19) .
C66 C67 1.505(3) .
C66 Co2 2.1407(18) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C69 1.396(3) .
C68 C75 1.405(3) .
C69 C70 1.507(3) .
C69 C71 1.391(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71 0.9500 .
C71 C72 1.386(3) .
C72 C73 1.507(3) .
C72 C74 1.377(4) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74 0.9500 .
C74 C75 1.388(3) .
C75 C76 1.502(3) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
N6 C51 1.291(4) .
N6 C52 1.133(4) .
C51 H51 0.9500 .
C51 Co2 1.886(4) .
C52 Co2 1.805(4) 2_666
