#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:25:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178623 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/34/4073479.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_4073479
loop_
_publ_author_name
'Bhuyan, Mouchumi'
'Laskar, Moitree'
'Mandal, Debaprasad'
'Gupta, B. D.'
_publ_section_title
;
 Co−C Bond Reactivity andCisInfluence Relationship in
 Benzylcobaloximes with Glyoxime and Dimesitylglyoxime
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3559
_journal_paper_doi               10.1021/om7003578
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C53 H57 Co N6 O6, C6 H6, 2(C2 H3 N)'
_chemical_formula_sum            'C63 H69 Co N8 O6'
_chemical_formula_weight         1093.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.352(1)
_cell_angle_beta                 95.690(1)
_cell_angle_gamma                111.594(1)
_cell_formula_units_Z            2
_cell_length_a                   14.2170(11)
_cell_length_b                   14.3381(11)
_cell_length_c                   16.6229(13)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     2799.0(4)
_computing_cell_refinement       'SMART 5.628 (BRUKER, 2003)'
_computing_data_collection       'SMART 5.628 (BRUKER, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (BRUKER, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD Detector'
_diffrn_measurement_method       φ/ω
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18867
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1215P)²+2.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                9488
_reflns_number_total             13342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7003578-file003.cif
_cod_data_source_block           3a
_cod_database_code               4073479
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.23698(3) 0.44846(4) 0.25733(3) 0.01829(13) Uani 1 1 d .
O1 O 0.40461(17) 0.4307(2) 0.34832(15) 0.0236(5) Uani 1 1 d .
H1O H 0.3335 0.3706 0.3381 0.035 Uiso 1 1 d .
O2 O 0.24825(18) 0.5994(2) 0.18313(15) 0.0248(5) Uani 1 1 d .
O3 O 0.06933(18) 0.4747(2) 0.17521(15) 0.0246(5) Uani 1 1 d .
H3O H 0.1347 0.5281 0.1764 0.037 Uiso 1 1 d .
O4 O 0.22556(17) 0.29718(19) 0.33094(15) 0.0226(5) Uani 1 1 d .
O5 O 0.25569(18) 0.56368(19) 0.37157(15) 0.0250(5) Uani 1 1 d .
O6 O 0.16897(19) 0.5431(2) 0.41039(16) 0.0301(6) Uani 1 1 d .
N1 N 0.3791(2) 0.4837(2) 0.30523(16) 0.0193(5) Uani 1 1 d .
N2 N 0.3033(2) 0.5655(2) 0.22602(17) 0.0208(5) Uani 1 1 d .
N3 N 0.0953(2) 0.4166(2) 0.21331(17) 0.0200(5) Uani 1 1 d .
N4 N 0.1704(2) 0.3304(2) 0.28749(17) 0.0199(5) Uani 1 1 d .
N5 N 0.2323(2) 0.3387(2) 0.13713(18) 0.0219(6) Uani 1 1 d .
N6 N 0.6345(3) 0.9253(3) 0.8345(2) 0.0459(9) Uani 1 1 d .
N7 N -0.1385(5) 0.6108(5) 0.1487(4) 0.0896(17) Uani 1 1 d .
N8 N 0.0785(7) 0.7745(8) 0.0965(6) 0.127(3) Uani 1 1 d .
C1 C 0.4512(2) 0.5659(3) 0.29873(19) 0.0195(6) Uani 1 1 d .
C2 C 0.5660(3) 0.6109(3) 0.3400(2) 0.0211(6) Uani 1 1 d .
C3 C 0.6066(3) 0.6662(3) 0.4349(2) 0.0252(7) Uani 1 1 d .
C4 C 0.7142(3) 0.7130(3) 0.4723(2) 0.0289(8) Uani 1 1 d .
H4 H 0.7418 0.7520 0.5364 0.035 Uiso 1 1 calc R
C5 C 0.7830(3) 0.7048(3) 0.4195(2) 0.0269(7) Uani 1 1 d .
C6 C 0.7416(2) 0.6458(3) 0.3261(2) 0.0221(6) Uani 1 1 d .
H6 H 0.7877 0.6374 0.2892 0.027 Uiso 1 1 calc R
C7 C 0.6343(3) 0.5988(3) 0.2854(2) 0.0207(6) Uani 1 1 d .
C8 C 0.5360(3) 0.6723(3) 0.4970(2) 0.0335(8) Uani 1 1 d .
H8A H 0.5230 0.6125 0.5155 0.050 Uiso 1 1 calc R
H8B H 0.4690 0.6629 0.4650 0.050 Uiso 1 1 calc R
H8C H 0.5703 0.7455 0.5507 0.050 Uiso 1 1 calc R
C9 C 0.8998(3) 0.7575(3) 0.4637(3) 0.0363(9) Uani 1 1 d .
H9A H 0.9294 0.8389 0.4847 0.054 Uiso 1 1 calc R
H9B H 0.9341 0.7258 0.4197 0.054 Uiso 1 1 calc R
H9C H 0.9116 0.7419 0.5154 0.054 Uiso 1 1 calc R
C10 C 0.5941(3) 0.5330(3) 0.1834(2) 0.0254(7) Uani 1 1 d .
H10A H 0.5920 0.5833 0.1573 0.038 Uiso 1 1 calc R
H10B H 0.5231 0.4729 0.1664 0.038 Uiso 1 1 calc R
H10C H 0.6411 0.5003 0.1603 0.038 Uiso 1 1 calc R
C11 C 0.4057(3) 0.6140(3) 0.2496(2) 0.0205(6) Uani 1 1 d .
C12 C 0.4672(2) 0.7079(3) 0.2305(2) 0.0207(6) Uani 1 1 d .
C13 C 0.5183(3) 0.8182(3) 0.3003(2) 0.0253(7) Uani 1 1 d .
C14 C 0.5746(3) 0.9047(3) 0.2804(2) 0.0277(7) Uani 1 1 d .
H14 H 0.6104 0.9792 0.3280 0.033 Uiso 1 1 calc R
C15 C 0.5803(3) 0.8857(3) 0.1925(2) 0.0271(7) Uani 1 1 d .
C16 C 0.5279(3) 0.7760(3) 0.1246(2) 0.0276(7) Uani 1 1 d .
H16 H 0.5317 0.7615 0.0646 0.033 Uiso 1 1 calc R
C17 C 0.4700(3) 0.6866(3) 0.1409(2) 0.0237(7) Uani 1 1 d .
C18 C 0.5089(4) 0.8434(3) 0.3948(3) 0.0421(10) Uani 1 1 d .
H18A H 0.5648 0.8368 0.4284 0.063 Uiso 1 1 calc R
H18B H 0.4401 0.7898 0.3921 0.063 Uiso 1 1 calc R
H18C H 0.5157 0.9199 0.4255 0.063 Uiso 1 1 calc R
C19 C 0.6399(3) 0.9811(3) 0.1717(3) 0.0362(9) Uani 1 1 d .
H19A H 0.6303 0.9524 0.1063 0.054 Uiso 1 1 calc R
H19B H 0.7150 1.0153 0.2029 0.054 Uiso 1 1 calc R
H19C H 0.6132 1.0377 0.1924 0.054 Uiso 1 1 calc R
C20 C 0.4079(3) 0.5718(3) 0.0631(2) 0.0306(8) Uani 1 1 d .
H20A H 0.3376 0.5626 0.0390 0.046 Uiso 1 1 calc R
H20B H 0.4014 0.5149 0.0841 0.046 Uiso 1 1 calc R
H20C H 0.4441 0.5627 0.0155 0.046 Uiso 1 1 calc R
C21 C 0.0226(2) 0.3331(3) 0.2177(2) 0.0200(6) Uani 1 1 d .
C22 C -0.0917(2) 0.2946(3) 0.1798(2) 0.0220(6) Uani 1 1 d .
C23 C -0.1399(3) 0.3637(3) 0.2181(2) 0.0235(7) Uani 1 1 d .
C24 C -0.2469(3) 0.3253(3) 0.1799(2) 0.0275(7) Uani 1 1 d .
H24 H -0.2804 0.3711 0.2064 0.033 Uiso 1 1 calc R
C25 C -0.3059(3) 0.2225(3) 0.1045(2) 0.0277(7) Uani 1 1 d .
C26 C -0.2554(3) 0.1567(3) 0.0662(2) 0.0266(7) Uani 1 1 d .
H26 H -0.2945 0.0868 0.0138 0.032 Uiso 1 1 calc R
C27 C -0.1494(3) 0.1907(3) 0.1026(2) 0.0229(7) Uani 1 1 d .
C28 C -0.0815(3) 0.4785(3) 0.2975(2) 0.0296(8) Uani 1 1 d .
H28A H -0.0714 0.5360 0.2765 0.044 Uiso 1 1 calc R
H28B H -0.0128 0.4879 0.3259 0.044 Uiso 1 1 calc R
H28C H -0.1224 0.4866 0.3417 0.044 Uiso 1 1 calc R
C29 C -0.4212(3) 0.1823(4) 0.0649(3) 0.0401(10) Uani 1 1 d .
H29A H -0.4624 0.1227 0.0800 0.060 Uiso 1 1 calc R
H29B H -0.4369 0.1529 -0.0011 0.060 Uiso 1 1 calc R
H29C H -0.4396 0.2450 0.0899 0.060 Uiso 1 1 calc R
C30 C -0.0993(3) 0.1172(3) 0.0555(2) 0.0299(8) Uani 1 1 d .
H30A H -0.0903 0.0765 0.0891 0.045 Uiso 1 1 calc R
H30B H -0.0304 0.1640 0.0527 0.045 Uiso 1 1 calc R
H30C H -0.1446 0.0633 -0.0061 0.045 Uiso 1 1 calc R
C31 C 0.0672(2) 0.2802(3) 0.2619(2) 0.0196(6) Uani 1 1 d .
C32 C 0.0048(2) 0.1821(3) 0.2764(2) 0.0208(6) Uani 1 1 d .
C33 C -0.0638(2) 0.1880(3) 0.3317(2) 0.0228(7) Uani 1 1 d .
C34 C -0.1197(3) 0.0944(3) 0.3439(2) 0.0274(7) Uani 1 1 d .
H34 H -0.1658 0.0985 0.3814 0.033 Uiso 1 1 calc R
C35 C -0.1104(3) -0.0053(3) 0.3029(3) 0.0317(8) Uani 1 1 d .
C36 C -0.0423(3) -0.0091(3) 0.2492(2) 0.0295(8) Uani 1 1 d .
H36 H -0.0351 -0.0766 0.2211 0.035 Uiso 1 1 calc R
C37 C 0.0164(3) 0.0823(3) 0.2349(2) 0.0249(7) Uani 1 1 d .
C38 C -0.0758(3) 0.2933(3) 0.3807(2) 0.0285(7) Uani 1 1 d .
H38A H -0.1430 0.2851 0.3501 0.043 Uiso 1 1 calc R
H38B H -0.0178 0.3571 0.3808 0.043 Uiso 1 1 calc R
H38C H -0.0744 0.3065 0.4433 0.043 Uiso 1 1 calc R
C39 C -0.1720(3) -0.1060(4) 0.3173(3) 0.0446(10) Uani 1 1 d .
H39A H -0.1621 -0.1705 0.2777 0.067 Uiso 1 1 calc R
H39B H -0.2469 -0.1238 0.3030 0.067 Uiso 1 1 calc R
H39C H -0.1469 -0.0889 0.3806 0.067 Uiso 1 1 calc R
C40 C 0.0889(3) 0.0702(3) 0.1768(3) 0.0324(8) Uani 1 1 d .
H40A H 0.1606 0.1023 0.2152 0.049 Uiso 1 1 calc R
H40B H 0.0880 0.1099 0.1402 0.049 Uiso 1 1 calc R
H40C H 0.0657 -0.0096 0.1367 0.049 Uiso 1 1 calc R
C41 C 0.1829(3) 0.3300(3) 0.0594(2) 0.0303(8) Uani 1 1 d .
H41 H 0.1475 0.3756 0.0626 0.036 Uiso 1 1 calc R
C42 C 0.1813(3) 0.2584(3) -0.0242(2) 0.0347(8) Uani 1 1 d .
H42 H 0.1453 0.2546 -0.0775 0.042 Uiso 1 1 calc R
C43 C 0.2326(3) 0.1915(3) -0.0304(2) 0.0330(8) Uani 1 1 d .
H43 H 0.2334 0.1420 -0.0876 0.040 Uiso 1 1 calc R
C44 C 0.2827(3) 0.1987(3) 0.0487(2) 0.0278(7) Uani 1 1 d .
H44 H 0.3178 0.1532 0.0466 0.033 Uiso 1 1 calc R
C45 C 0.2814(3) 0.2724(3) 0.1309(2) 0.0245(7) Uani 1 1 d .
H45 H 0.3162 0.2767 0.1849 0.029 Uiso 1 1 calc R
C46 C 0.1968(3) 0.5196(3) 0.4826(2) 0.0306(8) Uani 1 1 d .
H46A H 0.2089 0.4517 0.4575 0.037 Uiso 1 1 calc R
H46B H 0.1363 0.5017 0.5082 0.037 Uiso 1 1 calc R
C47 C 0.2923(3) 0.6122(3) 0.5580(2) 0.0259(7) Uani 1 1 d .
C48 C 0.3297(3) 0.7245(3) 0.5749(2) 0.0299(8) Uani 1 1 d .
H48 H 0.2949 0.7444 0.5369 0.036 Uiso 1 1 calc R
C49 C 0.4163(3) 0.8063(3) 0.6459(2) 0.0311(8) Uani 1 1 d .
H49 H 0.4414 0.8825 0.6569 0.037 Uiso 1 1 calc R
C50 C 0.4677(3) 0.7774(3) 0.7023(2) 0.0288(7) Uani 1 1 d .
C51 C 0.4311(3) 0.6662(3) 0.6858(2) 0.0290(7) Uani 1 1 d .
H51 H 0.4655 0.6461 0.7239 0.035 Uiso 1 1 calc R
C52 C 0.3442(3) 0.5848(3) 0.6138(2) 0.0268(7) Uani 1 1 d .
H52 H 0.3195 0.5084 0.6022 0.032 Uiso 1 1 calc R
C53 C 0.5609(3) 0.8616(3) 0.7757(3) 0.0347(8) Uani 1 1 d .
C54 C -0.1351(4) 0.5341(6) 0.0954(4) 0.0623(14) Uani 1 1 d .
C55 C -0.1326(4) 0.4348(6) 0.0281(4) 0.0761(19) Uani 1 1 d .
H55A H -0.1753 0.3689 0.0357 0.114 Uiso 1 1 calc R
H55B H -0.0598 0.4447 0.0359 0.114 Uiso 1 1 calc R
H55C H -0.1611 0.4238 -0.0327 0.114 Uiso 1 1 calc R
C56 C 0.1632(8) 0.8031(7) 0.1369(5) 0.091(2) Uani 1 1 d .
C57 C 0.2684(7) 0.8411(7) 0.1880(7) 0.125(3) Uani 1 1 d .
H57A H 0.3153 0.8449 0.1487 0.187 Uiso 1 1 calc R
H57B H 0.2698 0.7885 0.2117 0.187 Uiso 1 1 calc R
H57C H 0.2920 0.9158 0.2384 0.187 Uiso 1 1 calc R
C58 C 0.1129(6) 0.7515(5) 0.3209(5) 0.0781(18) Uani 1 1 d .
H58 H 0.0740 0.6752 0.2770 0.094 Uiso 1 1 calc R
C59 C 0.0786(6) 0.8326(6) 0.3227(5) 0.0835(19) Uani 1 1 d .
H59 H 0.0153 0.8115 0.2807 0.100 Uiso 1 1 calc R
C60 C 0.1391(6) 0.9450(6) 0.3873(5) 0.094(2) Uani 1 1 d .
H60 H 0.1199 1.0017 0.3867 0.113 Uiso 1 1 calc R
C61 C 0.2224(7) 0.9713(7) 0.4484(5) 0.097(2) Uani 1 1 d .
H61 H 0.2626 1.0470 0.4930 0.117 Uiso 1 1 calc R
C62 C 0.2532(7) 0.8884(7) 0.4488(6) 0.103(3) Uani 1 1 d .
H62 H 0.3104 0.9070 0.4960 0.124 Uiso 1 1 calc R
C63 C 0.2017(5) 0.7843(6) 0.3827(5) 0.081(2) Uani 1 1 d .
H63 H 0.2283 0.7314 0.3789 0.097 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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_publ_flag
N4 Co1 N2 179.44(11) ?
N4 Co1 N3 81.24(11) ?
N2 Co1 N3 98.69(11) ?
N4 Co1 N1 98.71(11) ?
N2 Co1 N1 81.38(11) ?
N3 Co1 N1 178.11(11) ?
N4 Co1 O5 94.53(10) ?
N2 Co1 O5 86.02(11) ?
N3 Co1 O5 93.54(11) ?
N1 Co1 O5 84.58(10) ?
N4 Co1 N5 90.50(11) ?
N2 Co1 N5 88.95(11) ?
N3 Co1 N5 90.79(11) ?
N1 Co1 N5 91.09(11) ?
O5 Co1 N5 173.80(11) yes
N1 O1 H1O 101.3 ?
N3 O3 H3O 105.3 ?
N4 O4 H1O 100.8 ?
O6 O5 Co1 116.43(17) yes
C46 O6 O5 107.5(2) yes
C1 N1 O1 121.0(3) ?
C1 N1 Co1 117.1(2) ?
O1 N1 Co1 121.8(2) ?
C11 N2 O2 120.8(3) ?
C11 N2 Co1 117.1(2) ?
O2 N2 Co1 122.0(2) ?
C21 N3 O3 120.4(3) ?
C21 N3 Co1 117.5(2) ?
O3 N3 Co1 122.0(2) ?
C31 N4 O4 121.1(3) ?
C31 N4 Co1 117.0(2) ?
O4 N4 Co1 121.9(2) ?
C41 N5 C45 117.5(3) ?
C41 N5 Co1 121.4(2) ?
C45 N5 Co1 121.1(2) ?
N1 C1 C11 112.2(3) ?
N1 C1 C2 123.8(3) ?
C11 C1 C2 123.9(3) ?
C7 C2 C3 119.6(3) ?
C7 C2 C1 120.8(3) ?
C3 C2 C1 119.6(3) ?
C4 C3 C2 119.0(3) ?
C4 C3 C8 119.0(3) ?
C2 C3 C8 122.0(3) ?
C3 C4 C5 122.1(3) ?
C3 C4 H4 118.9 ?
C5 C4 H4 118.9 ?
C4 C5 C6 118.4(3) ?
C4 C5 C9 120.1(3) ?
C6 C5 C9 121.5(3) ?
C5 C6 C7 121.5(3) ?
C5 C6 H6 119.2 ?
C7 C6 H6 119.2 ?
C6 C7 C2 119.3(3) ?
C6 C7 C10 118.8(3) ?
C2 C7 C10 121.9(3) ?
C3 C8 H8A 109.5 ?
C3 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C3 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C5 C9 H9A 109.5 ?
C5 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C5 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C7 C10 H10A 109.5 ?
C7 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C7 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
N2 C11 C12 122.5(3) ?
N2 C11 C1 112.2(3) ?
C12 C11 C1 125.3(3) ?
C13 C12 C17 120.1(3) ?
C13 C12 C11 120.2(3) ?
C17 C12 C11 119.6(3) ?
C14 C13 C12 119.0(3) ?
C14 C13 C18 120.3(3) ?
C12 C13 C18 120.7(3) ?
C13 C14 C15 122.0(3) ?
C13 C14 H14 119.0 ?
C15 C14 H14 119.0 ?
C16 C15 C14 117.6(3) ?
C16 C15 C19 121.0(3) ?
C14 C15 C19 121.3(3) ?
C15 C16 C17 122.6(3) ?
C15 C16 H16 118.7 ?
C17 C16 H16 118.7 ?
C16 C17 C12 118.5(3) ?
C16 C17 C20 119.7(3) ?
C12 C17 C20 121.7(3) ?
C13 C18 H18A 109.5 ?
C13 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C13 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C15 C19 H19A 109.5 ?
C15 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C15 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C17 C20 H20A 109.5 ?
C17 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C17 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
N3 C21 C31 112.1(3) ?
N3 C21 C22 122.7(3) ?
C31 C21 C22 125.1(3) ?
C23 C22 C27 120.4(3) ?
C23 C22 C21 120.2(3) ?
C27 C22 C21 119.3(3) ?
C24 C23 C22 118.6(3) ?
C24 C23 C28 118.2(3) ?
C22 C23 C28 123.2(3) ?
C25 C24 C23 122.0(3) ?
C25 C24 H24 119.0 ?
C23 C24 H24 119.0 ?
C24 C25 C26 118.3(3) ?
C24 C25 C29 121.2(3) ?
C26 C25 C29 120.5(3) ?
C27 C26 C25 121.7(3) ?
C27 C26 H26 119.2 ?
C25 C26 H26 119.2 ?
C26 C27 C22 119.0(3) ?
C26 C27 C30 118.7(3) ?
C22 C27 C30 122.3(3) ?
C23 C28 H28A 109.5 ?
C23 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C23 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C25 C29 H29A 109.5 ?
C25 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C25 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C27 C30 H30A 109.5 ?
C27 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C27 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
N4 C31 C21 112.0(3) ?
N4 C31 C32 122.7(3) ?
C21 C31 C32 125.3(3) ?
C33 C32 C37 120.0(3) ?
C33 C32 C31 121.1(3) ?
C37 C32 C31 118.9(3) ?
C34 C33 C32 119.0(3) ?
C34 C33 C38 118.7(3) ?
C32 C33 C38 122.3(3) ?
C33 C34 C35 122.1(3) ?
C33 C34 H34 119.0 ?
C35 C34 H34 119.0 ?
C36 C35 C34 118.0(3) ?
C36 C35 C39 120.9(4) ?
C34 C35 C39 121.1(4) ?
C35 C36 C37 122.5(3) ?
C35 C36 H36 118.8 ?
C37 C36 H36 118.8 ?
C36 C37 C32 118.5(3) ?
C36 C37 C40 118.3(3) ?
C32 C37 C40 123.2(3) ?
C33 C38 H38A 109.5 ?
C33 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C33 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C35 C39 H39A 109.5 ?
C35 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C35 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C37 C40 H40A 109.5 ?
C37 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C37 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
N5 C41 C42 122.9(3) ?
N5 C41 H41 118.5 ?
C42 C41 H41 118.5 ?
C41 C42 C43 119.5(3) ?
C41 C42 H42 120.3 ?
C43 C42 H42 120.3 ?
C44 C43 C42 118.2(3) ?
C44 C43 H43 120.9 ?
C42 C43 H43 120.9 ?
C45 C44 C43 119.7(3) ?
C45 C44 H44 120.2 ?
C43 C44 H44 120.2 ?
N5 C45 C44 122.2(3) ?
N5 C45 H45 118.9 ?
C44 C45 H45 118.9 ?
O6 C46 C47 115.4(3) yes
O6 C46 H46A 108.4 ?
C47 C46 H46A 108.4 ?
O6 C46 H46B 108.4 ?
C47 C46 H46B 108.4 ?
H46A C46 H46B 107.5 ?
C52 C47 C48 119.0(3) ?
C52 C47 C46 118.2(3) ?
C48 C47 C46 122.8(3) ?
C49 C48 C47 120.5(3) ?
C49 C48 H48 119.8 ?
C47 C48 H48 119.8 ?
C48 C49 C50 120.0(3) ?
C48 C49 H49 120.0 ?
C50 C49 H49 120.0 ?
C51 C50 C49 119.9(3) ?
C51 C50 C53 119.2(3) ?
C49 C50 C53 120.9(3) ?
C52 C51 C50 119.4(3) ?
C52 C51 H51 120.3 ?
C50 C51 H51 120.3 ?
C51 C52 C47 121.3(3) ?
C51 C52 H52 119.4 ?
C47 C52 H52 119.4 ?
N6 C53 C50 177.6(4) ?
N7 C54 C55 178.7(7) ?
C54 C55 H55A 109.5 ?
C54 C55 H55B 109.5 ?
H55A C55 H55B 109.5 ?
C54 C55 H55C 109.5 ?
H55A C55 H55C 109.5 ?
H55B C55 H55C 109.5 ?
N8 C56 C57 178.8(10) ?
C56 C57 H57A 109.5 ?
C56 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C56 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
C63 C58 C59 118.6(6) ?
C63 C58 H58 120.7 ?
C59 C58 H58 120.7 ?
C60 C59 C58 119.1(7) ?
C60 C59 H59 120.4 ?
C58 C59 H59 120.4 ?
C61 C60 C59 119.5(7) ?
C61 C60 H60 120.2 ?
C59 C60 H60 120.2 ?
C60 C61 C62 120.9(8) ?
C60 C61 H61 119.6 ?
C62 C61 H61 119.6 ?
C63 C62 C61 119.4(7) ?
C63 C62 H62 120.3 ?
C61 C62 H62 120.3 ?
C62 C63 C58 122.0(7) ?
C62 C63 H63 119.0 ?
C58 C63 H63 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N4 1.891(3) ?
Co1 N2 1.891(3) ?
Co1 N3 1.892(3) ?
Co1 N1 1.896(3) ?
Co1 O5 1.896(2) yes
Co1 N5 1.995(3) yes
O1 N1 1.337(3) ?
O1 H1O 1.0035 ?
O2 N2 1.338(3) ?
O3 N3 1.345(3) ?
O3 H3O 0.9549 ?
O4 N4 1.336(3) ?
O4 H1O 1.4685 ?
O5 O6 1.435(3) yes
O6 C46 1.421(4) ?
N1 C1 1.296(4) ?
N2 C11 1.300(4) ?
N3 C21 1.296(4) ?
N4 C31 1.311(4) ?
N5 C41 1.347(4) ?
N5 C45 1.353(4) ?
N6 C53 1.140(5) ?
N7 C54 1.142(8) ?
N8 C56 1.155(10) ?
C1 C11 1.488(4) ?
C1 C2 1.489(4) ?
C2 C7 1.406(4) ?
C2 C3 1.407(4) ?
C3 C4 1.384(5) ?
C3 C8 1.511(5) ?
C4 C5 1.384(5) ?
C4 H4 0.9500 ?
C5 C6 1.388(5) ?
C5 C9 1.510(5) ?
C6 C7 1.389(4) ?
C6 H6 0.9500 ?
C7 C10 1.512(4) ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
C10 H10A 0.9800 ?
C10 H10B 0.9800 ?
C10 H10C 0.9800 ?
C11 C12 1.481(4) ?
C12 C13 1.403(5) ?
C12 C17 1.411(4) ?
C13 C14 1.386(5) ?
C13 C18 1.504(5) ?
C14 C15 1.397(5) ?
C14 H14 0.9500 ?
C15 C16 1.387(5) ?
C15 C19 1.508(5) ?
C16 C17 1.387(5) ?
C16 H16 0.9500 ?
C17 C20 1.499(5) ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C18 H18C 0.9800 ?
C19 H19A 0.9800 ?
C19 H19B 0.9800 ?
C19 H19C 0.9800 ?
C20 H20A 0.9800 ?
C20 H20B 0.9800 ?
C20 H20C 0.9800 ?
C21 C31 1.484(4) ?
C21 C22 1.488(4) ?
C22 C23 1.401(5) ?
C22 C27 1.407(5) ?
C23 C24 1.395(4) ?
C23 C28 1.506(5) ?
C24 C25 1.387(5) ?
C24 H24 0.9500 ?
C25 C26 1.394(5) ?
C25 C29 1.503(5) ?
C26 C27 1.388(5) ?
C26 H26 0.9500 ?
C27 C30 1.506(5) ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
C31 C32 1.484(4) ?
C32 C33 1.409(4) ?
C32 C37 1.413(5) ?
C33 C34 1.388(5) ?
C33 C38 1.502(5) ?
C34 C35 1.394(5) ?
C34 H34 0.9500 ?
C35 C36 1.382(5) ?
C35 C39 1.511(5) ?
C36 C37 1.394(5) ?
C36 H36 0.9500 ?
C37 C40 1.493(5) ?
C38 H38A 0.9800 ?
C38 H38B 0.9800 ?
C38 H38C 0.9800 ?
C39 H39A 0.9800 ?
C39 H39B 0.9800 ?
C39 H39C 0.9800 ?
C40 H40A 0.9800 ?
C40 H40B 0.9800 ?
C40 H40C 0.9800 ?
C41 C42 1.370(5) ?
C41 H41 0.9500 ?
C42 C43 1.385(5) ?
C42 H42 0.9500 ?
C43 C44 1.380(5) ?
C43 H43 0.9500 ?
C44 C45 1.379(5) ?
C44 H44 0.9500 ?
C45 H45 0.9500 ?
C46 C47 1.499(5) ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C52 1.384(5) ?
C47 C48 1.397(5) ?
C48 C49 1.371(5) ?
C48 H48 0.9500 ?
C49 C50 1.403(5) ?
C49 H49 0.9500 ?
C50 C51 1.385(5) ?
C50 C53 1.443(5) ?
C51 C52 1.381(5) ?
C51 H51 0.9500 ?
C52 H52 0.9500 ?
C54 C55 1.453(9) ?
C55 H55A 0.9800 ?
C55 H55B 0.9800 ?
C55 H55C 0.9800 ?
C56 C57 1.432(11) ?
C57 H57A 0.9800 ?
C57 H57B 0.9800 ?
C57 H57C 0.9800 ?
C58 C63 1.345(9) ?
C58 C59 1.410(9) ?
C58 H58 0.9500 ?
C59 C60 1.404(9) ?
C59 H59 0.9500 ?
C60 C61 1.311(9) ?
C60 H60 0.9500 ?
C61 C62 1.412(10) ?
C61 H61 0.9500 ?
C62 C63 1.326(10) ?
C62 H62 0.9500 ?
C63 H63 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N4 Co1 O5 O6 -41.71(19) ?
N2 Co1 O5 O6 138.25(19) ?
N3 Co1 O5 O6 39.77(19) ?
N1 Co1 O5 O6 -140.05(19) ?
Co1 O5 O6 C46 106.2(2) yes
N4 Co1 N1 C1 -178.6(2) ?
N2 Co1 N1 C1 2.0(2) ?
O5 Co1 N1 C1 -84.8(2) ?
N5 Co1 N1 C1 90.7(2) ?
N4 Co1 N1 O1 -2.2(2) ?
N2 Co1 N1 O1 178.4(2) ?
O5 Co1 N1 O1 91.6(2) ?
N5 Co1 N1 O1 -92.9(2) ?
N3 Co1 N2 C11 177.3(2) ?
N1 Co1 N2 C11 -0.8(2) ?
O5 Co1 N2 C11 84.3(2) ?
N5 Co1 N2 C11 -92.1(2) ?
N3 Co1 N2 O2 -1.3(2) ?
N1 Co1 N2 O2 -179.4(2) ?
O5 Co1 N2 O2 -94.3(2) ?
N5 Co1 N2 O2 89.3(2) ?
N4 Co1 N3 C21 -3.5(2) ?
N2 Co1 N3 C21 175.9(2) ?
O5 Co1 N3 C21 -97.6(2) ?
N5 Co1 N3 C21 86.9(2) ?
N4 Co1 N3 O3 179.2(2) ?
N2 Co1 N3 O3 -1.4(2) ?
O5 Co1 N3 O3 85.1(2) ?
N5 Co1 N3 O3 -90.4(2) ?
N3 Co1 N4 C31 3.9(2) ?
N1 Co1 N4 C31 -178.0(2) ?
O5 Co1 N4 C31 96.8(2) ?
N5 Co1 N4 C31 -86.8(2) ?
N3 Co1 N4 O4 -177.7(2) ?
N1 Co1 N4 O4 0.4(2) ?
O5 Co1 N4 O4 -84.8(2) ?
N5 Co1 N4 O4 91.5(2) ?
N4 Co1 N5 C41 121.6(3) ?
N2 Co1 N5 C41 -58.4(3) ?
N3 Co1 N5 C41 40.3(3) ?
N1 Co1 N5 C41 -139.7(3) ?
N4 Co1 N5 C45 -60.4(3) ?
N2 Co1 N5 C45 119.7(3) ?
N3 Co1 N5 C45 -141.6(3) ?
N1 Co1 N5 C45 38.3(3) ?
O1 N1 C1 C11 -179.0(2) ?
Co1 N1 C1 C11 -2.6(3) ?
O1 N1 C1 C2 -2.1(5) ?
Co1 N1 C1 C2 174.3(2) ?
N1 C1 C2 C7 113.4(4) ?
C11 C1 C2 C7 -70.1(4) ?
N1 C1 C2 C3 -66.6(4) ?
C11 C1 C2 C3 109.9(3) ?
C7 C2 C3 C4 3.5(5) ?
C1 C2 C3 C4 -176.5(3) ?
C7 C2 C3 C8 -174.2(3) ?
C1 C2 C3 C8 5.8(5) ?
C2 C3 C4 C5 -1.6(5) ?
C8 C3 C4 C5 176.2(3) ?
C3 C4 C5 C6 -1.1(5) ?
C3 C4 C5 C9 179.9(3) ?
C4 C5 C6 C7 2.1(5) ?
C9 C5 C6 C7 -179.0(3) ?
C5 C6 C7 C2 -0.2(5) ?
C5 C6 C7 C10 -178.4(3) ?
C3 C2 C7 C6 -2.6(5) ?
C1 C2 C7 C6 177.4(3) ?
C3 C2 C7 C10 175.5(3) ?
C1 C2 C7 C10 -4.5(5) ?
O2 N2 C11 C12 -0.4(4) ?
Co1 N2 C11 C12 -179.0(2) ?
O2 N2 C11 C1 178.3(2) ?
Co1 N2 C11 C1 -0.3(3) ?
N1 C1 C11 N2 1.8(4) ?
C2 C1 C11 N2 -175.0(3) ?
N1 C1 C11 C12 -179.5(3) ?
C2 C1 C11 C12 3.7(5) ?
N2 C11 C12 C13 105.2(4) ?
C1 C11 C12 C13 -73.4(4) ?
N2 C11 C12 C17 -71.8(4) ?
C1 C11 C12 C17 109.6(3) ?
C17 C12 C13 C14 -2.5(5) ?
C11 C12 C13 C14 -179.4(3) ?
C17 C12 C13 C18 175.2(3) ?
C11 C12 C13 C18 -1.8(5) ?
C12 C13 C14 C15 1.3(5) ?
C18 C13 C14 C15 -176.4(3) ?
C13 C14 C15 C16 -0.4(5) ?
C13 C14 C15 C19 178.6(3) ?
C14 C15 C16 C17 0.8(5) ?
C19 C15 C16 C17 -178.3(3) ?
C15 C16 C17 C12 -2.0(5) ?
C15 C16 C17 C20 174.9(3) ?
C13 C12 C17 C16 2.8(5) ?
C11 C12 C17 C16 179.8(3) ?
C13 C12 C17 C20 -174.0(3) ?
C11 C12 C17 C20 3.0(5) ?
O3 N3 C21 C31 179.9(2) ?
Co1 N3 C21 C31 2.5(3) ?
O3 N3 C21 C22 1.6(4) ?
Co1 N3 C21 C22 -175.7(2) ?
N3 C21 C22 C23 -66.8(4) ?
C31 C21 C22 C23 115.1(4) ?
N3 C21 C22 C27 110.1(4) ?
C31 C21 C22 C27 -68.0(4) ?
C27 C22 C23 C24 2.3(5) ?
C21 C22 C23 C24 179.2(3) ?
C27 C22 C23 C28 -176.5(3) ?
C21 C22 C23 C28 0.3(5) ?
C22 C23 C24 C25 -1.4(5) ?
C28 C23 C24 C25 177.5(3) ?
C23 C24 C25 C26 -0.4(5) ?
C23 C24 C25 C29 179.5(3) ?
C24 C25 C26 C27 1.3(5) ?
C29 C25 C26 C27 -178.6(3) ?
C25 C26 C27 C22 -0.4(5) ?
C25 C26 C27 C30 -177.8(3) ?
C23 C22 C27 C26 -1.4(5) ?
C21 C22 C27 C26 -178.3(3) ?
C23 C22 C27 C30 175.8(3) ?
C21 C22 C27 C30 -1.1(5) ?
O4 N4 C31 C21 178.1(2) ?
Co1 N4 C31 C21 -3.5(3) ?
O4 N4 C31 C32 -1.9(4) ?
Co1 N4 C31 C32 176.5(2) ?
N3 C21 C31 N4 0.6(4) ?
C22 C21 C31 N4 178.8(3) ?
N3 C21 C31 C32 -179.4(3) ?
C22 C21 C31 C32 -1.1(5) ?
N4 C31 C32 C33 117.3(3) ?
C21 C31 C32 C33 -62.7(4) ?
N4 C31 C32 C37 -61.7(4) ?
C21 C31 C32 C37 118.3(3) ?
C37 C32 C33 C34 -0.5(4) ?
C31 C32 C33 C34 -179.4(3) ?
C37 C32 C33 C38 177.3(3) ?
C31 C32 C33 C38 -1.7(4) ?
C32 C33 C34 C35 -0.2(5) ?
C38 C33 C34 C35 -178.1(3) ?
C33 C34 C35 C36 0.5(5) ?
C33 C34 C35 C39 179.9(3) ?
C34 C35 C36 C37 -0.2(5) ?
C39 C35 C36 C37 -179.5(3) ?
C35 C36 C37 C32 -0.5(5) ?
C35 C36 C37 C40 179.2(3) ?
C33 C32 C37 C36 0.8(5) ?
C31 C32 C37 C36 179.8(3) ?
C33 C32 C37 C40 -178.9(3) ?
C31 C32 C37 C40 0.1(5) ?
C45 N5 C41 C42 -0.5(5) ?
Co1 N5 C41 C42 177.6(3) ?
N5 C41 C42 C43 -0.2(6) ?
C41 C42 C43 C44 0.9(6) ?
C42 C43 C44 C45 -0.8(6) ?
C41 N5 C45 C44 0.5(5) ?
Co1 N5 C45 C44 -177.6(3) ?
C43 C44 C45 N5 0.1(5) ?
O5 O6 C46 C47 60.8(4) yes
O6 C46 C47 C52 -158.9(3) ?
O6 C46 C47 C48 22.1(5) ?
C52 C47 C48 C49 -0.2(5) ?
C46 C47 C48 C49 178.7(3) ?
C47 C48 C49 C50 -0.2(5) ?
C48 C49 C50 C51 0.2(5) ?
C48 C49 C50 C53 178.1(4) ?
C49 C50 C51 C52 0.1(5) ?
C53 C50 C51 C52 -177.8(3) ?
C50 C51 C52 C47 -0.5(5) ?
C48 C47 C52 C51 0.6(5) ?
C46 C47 C52 C51 -178.4(3) ?
C63 C58 C59 C60 1.4(11) ?
C58 C59 C60 C61 -4.5(12) ?
C59 C60 C61 C62 1.4(13) ?
C60 C61 C62 C63 4.9(14) ?
C61 C62 C63 C58 -8.2(13) ?
C59 C58 C63 C62 5.0(11) ?
