#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:13:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178684 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/95/4079543.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_4079543
loop_
_publ_author_name
'Mo, Zhenbo'
'Chen, Dake'
'Leng, Xuebin'
'Deng, Liang'
_publ_section_title
;
 Intramolecular C(sp3)--H Bond Activation Reactions of Low-Valent Cobalt
 Complexes with Coordination Unsaturation
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7040
_journal_paper_doi               10.1021/om300804a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C54 H62 Co N5'
_chemical_formula_weight         840.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                115.717(2)
_cell_angle_beta                 90.852(3)
_cell_angle_gamma                100.984(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8327(18)
_cell_length_b                   15.455(3)
_cell_length_c                   15.490(3)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.35
_cell_volume                     2279.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7932
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1153P)²+7.9744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                6319
_reflns_number_total             7932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300804a_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079543
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 0.11813(5) 0.08809(4) 0.25559(4) 0.01674(19) Uani 1 1 d .
N1 N -0.1075(3) 0.0224(3) 0.3296(3) 0.0202(8) Uani 1 1 d .
N2 N -0.1339(3) 0.1432(3) 0.3023(3) 0.0214(8) Uani 1 1 d .
N3 N 0.3267(3) 0.0131(3) 0.1553(3) 0.0180(8) Uani 1 1 d .
N4 N 0.3615(3) 0.1691(3) 0.2023(3) 0.0204(8) Uani 1 1 d .
N5 N 0.2970(4) 0.2054(3) 0.4249(3) 0.0230(8) Uani 1 1 d .
C1 C -0.0461(4) 0.0868(3) 0.2960(3) 0.0192(9) Uani 1 1 d .
C2 C 0.2781(4) 0.0942(3) 0.2072(3) 0.0168(9) Uani 1 1 d .
C3 C 0.1957(4) 0.1383(3) 0.3871(3) 0.0189(9) Uani 1 1 d .
C4 C 0.0591(4) -0.0287(3) 0.1219(3) 0.0235(10) Uani 1 1 d .
H4A H -0.0336 -0.0537 0.1142 0.028 Uiso 1 1 calc R
H4B H 0.0811 -0.0090 0.0702 0.028 Uiso 1 1 calc R
C5 C -0.2258(4) 0.0397(3) 0.3561(3) 0.0244(10) Uani 1 1 d .
H5A H -0.2839 0.0047 0.3813 0.029 Uiso 1 1 calc R
C6 C -0.2423(4) 0.1147(4) 0.3394(3) 0.0253(10) Uani 1 1 d .
H6A H -0.3143 0.1433 0.3508 0.030 Uiso 1 1 calc R
C7 C 0.4369(4) 0.0385(3) 0.1177(3) 0.0214(9) Uani 1 1 d .
H7A H 0.4861 -0.0051 0.0780 0.026 Uiso 1 1 calc R
C8 C 0.4596(4) 0.1365(3) 0.1485(3) 0.0253(10) Uani 1 1 d .
H8A H 0.5289 0.1758 0.1360 0.030 Uiso 1 1 calc R
C9 C -0.0504(4) -0.0507(3) 0.3366(3) 0.0200(9) Uani 1 1 d .
C10 C -0.1123(4) -0.1494(3) 0.2893(3) 0.0210(9) Uani 1 1 d .
C11 C -0.0549(4) -0.2172(3) 0.3008(3) 0.0231(10) Uani 1 1 d .
H11A H -0.0976 -0.2845 0.2720 0.028 Uiso 1 1 calc R
C12 C 0.0623(4) -0.1902(3) 0.3528(3) 0.0228(10) Uani 1 1 d .
C13 C 0.1226(4) -0.0916(3) 0.3967(3) 0.0226(10) Uani 1 1 d .
H13A H 0.2041 -0.0728 0.4311 0.027 Uiso 1 1 calc R
C14 C 0.0673(4) -0.0188(3) 0.3920(3) 0.0188(9) Uani 1 1 d .
C15 C 0.1303(4) 0.0881(3) 0.4466(3) 0.0223(9) Uani 1 1 d .
H15A H 0.1944 0.0950 0.4967 0.027 Uiso 1 1 calc R
H15B H 0.0658 0.1244 0.4801 0.027 Uiso 1 1 calc R
C16 C 0.1260(5) -0.2667(4) 0.3598(4) 0.0331(12) Uani 1 1 d .
H16A H 0.0710 -0.3322 0.3241 0.050 Uiso 1 1 calc R
H16B H 0.1414 -0.2525 0.4276 0.050 Uiso 1 1 calc R
H16C H 0.2066 -0.2647 0.3321 0.050 Uiso 1 1 calc R
C17 C -0.2355(5) -0.1828(4) 0.2258(4) 0.0325(11) Uani 1 1 d .
H17A H -0.2619 -0.1254 0.2261 0.049 Uiso 1 1 calc R
H17B H -0.3005 -0.2171 0.2502 0.049 Uiso 1 1 calc R
H17C H -0.2242 -0.2275 0.1598 0.049 Uiso 1 1 calc R
C18 C -0.1240(4) 0.2174(3) 0.2686(3) 0.0215(9) Uani 1 1 d .
C19 C -0.1764(4) 0.1883(3) 0.1756(3) 0.0236(10) Uani 1 1 d .
C20 C -0.1773(5) 0.2614(4) 0.1456(4) 0.0280(11) Uani 1 1 d .
H20A H -0.2104 0.2431 0.0815 0.034 Uiso 1 1 calc R
C21 C -0.1307(5) 0.3611(4) 0.2080(4) 0.0294(11) Uani 1 1 d .
C22 C -0.0782(5) 0.3860(4) 0.3003(4) 0.0305(11) Uani 1 1 d .
H22A H -0.0451 0.4533 0.3429 0.037 Uiso 1 1 calc R
C23 C -0.0728(5) 0.3148(4) 0.3322(3) 0.0278(10) Uani 1 1 d .
C24 C -0.0111(5) 0.3434(4) 0.4309(4) 0.0363(12) Uani 1 1 d .
H24A H 0.0198 0.4150 0.4644 0.054 Uiso 1 1 calc R
H24B H 0.0601 0.3113 0.4252 0.054 Uiso 1 1 calc R
H24C H -0.0728 0.3228 0.4676 0.054 Uiso 1 1 calc R
C25 C -0.1315(6) 0.4389(4) 0.1737(4) 0.0457(15) Uani 1 1 d .
H25A H -0.0960 0.5041 0.2265 0.069 Uiso 1 1 calc R
H25B H -0.2187 0.4359 0.1526 0.069 Uiso 1 1 calc R
H25C H -0.0805 0.4272 0.1196 0.069 Uiso 1 1 calc R
C26 C -0.2238(5) 0.0814(4) 0.1065(4) 0.0294(11) Uani 1 1 d .
H26A H -0.1516 0.0507 0.0847 0.044 Uiso 1 1 calc R
H26B H -0.2748 0.0759 0.0509 0.044 Uiso 1 1 calc R
H26C H -0.2758 0.0480 0.1391 0.044 Uiso 1 1 calc R
C27 C 0.2611(4) -0.0842(3) 0.1370(3) 0.0185(9) Uani 1 1 d .
C28 C 0.1273(4) -0.1043(3) 0.1188(3) 0.0216(9) Uani 1 1 d .
C29 C 0.0635(4) -0.1977(3) 0.1019(3) 0.0255(10) Uani 1 1 d .
H29A H -0.0262 -0.2140 0.0896 0.031 Uiso 1 1 calc R
C30 C 0.1258(5) -0.2690(3) 0.1022(3) 0.0277(10) Uani 1 1 d .
C31 C 0.2551(5) -0.2442(3) 0.1222(3) 0.0273(10) Uani 1 1 d .
H31A H 0.2978 -0.2920 0.1234 0.033 Uiso 1 1 calc R
C32 C 0.3260(4) -0.1515(3) 0.1407(3) 0.0248(10) Uani 1 1 d .
C33 C 0.4684(5) -0.1278(4) 0.1681(4) 0.0331(12) Uani 1 1 d .
H33A H 0.5046 -0.0603 0.1788 0.050 Uiso 1 1 calc R
H33B H 0.5071 -0.1738 0.1158 0.050 Uiso 1 1 calc R
H33C H 0.4851 -0.1341 0.2273 0.050 Uiso 1 1 calc R
C34 C 0.0519(6) -0.3708(4) 0.0819(4) 0.0394(13) Uani 1 1 d .
H34A H 0.1105 -0.4107 0.0851 0.059 Uiso 1 1 calc R
H34B H 0.0050 -0.4022 0.0175 0.059 Uiso 1 1 calc R
H34C H -0.0077 -0.3654 0.1301 0.059 Uiso 1 1 calc R
C35 C 0.3471(4) 0.2691(3) 0.2448(3) 0.0207(9) Uani 1 1 d .
C36 C 0.4337(4) 0.3416(3) 0.3209(3) 0.0236(10) Uani 1 1 d .
C37 C 0.4117(5) 0.4374(3) 0.3620(4) 0.0273(10) Uani 1 1 d .
H37A H 0.4700 0.4882 0.4133 0.033 Uiso 1 1 calc R
C38 C 0.3083(5) 0.4600(4) 0.3302(4) 0.0322(12) Uani 1 1 d .
C39 C 0.2286(5) 0.3880(4) 0.2508(4) 0.0317(11) Uani 1 1 d .
H39A H 0.1602 0.4046 0.2267 0.038 Uiso 1 1 calc R
C40 C 0.2458(4) 0.2920(3) 0.2052(4) 0.0252(10) Uani 1 1 d .
C41 C 0.1598(5) 0.2161(4) 0.1168(4) 0.0356(12) Uani 1 1 d .
H41A H 0.0960 0.2460 0.1014 0.053 Uiso 1 1 calc R
H41B H 0.1177 0.1612 0.1291 0.053 Uiso 1 1 calc R
H41C H 0.2098 0.1919 0.0624 0.053 Uiso 1 1 calc R
C42 C 0.2814(6) 0.5618(4) 0.3813(5) 0.0473(15) Uani 1 1 d .
H42A H 0.2054 0.5646 0.3484 0.071 Uiso 1 1 calc R
H42B H 0.3536 0.6104 0.3805 0.071 Uiso 1 1 calc R
H42C H 0.2680 0.5763 0.4482 0.071 Uiso 1 1 calc R
C43 C 0.5455(4) 0.3192(4) 0.3581(4) 0.0283(10) Uani 1 1 d .
H43A H 0.5456 0.2492 0.3210 0.043 Uiso 1 1 calc R
H43B H 0.5408 0.3345 0.4262 0.043 Uiso 1 1 calc R
H43C H 0.6233 0.3591 0.3516 0.043 Uiso 1 1 calc R
C44 C 0.3613(4) 0.2312(3) 0.5157(3) 0.0220(9) Uani 1 1 d .
C45 C 0.3538(4) 0.3194(3) 0.5954(3) 0.0262(10) Uani 1 1 d .
C46 C 0.4252(5) 0.3478(4) 0.6828(4) 0.0316(11) Uani 1 1 d .
H46A H 0.4195 0.4070 0.7369 0.038 Uiso 1 1 calc R
C47 C 0.5037(5) 0.2912(4) 0.6918(4) 0.0365(13) Uani 1 1 d .
H47A H 0.5507 0.3109 0.7520 0.044 Uiso 1 1 calc R
C48 C 0.5143(5) 0.2048(4) 0.6121(4) 0.0338(12) Uani 1 1 d .
H48A H 0.5693 0.1662 0.6182 0.041 Uiso 1 1 calc R
C49 C 0.4441(4) 0.1746(4) 0.5230(4) 0.0274(10) Uani 1 1 d .
C50 C 0.4579(5) 0.0833(4) 0.4365(4) 0.0346(12) Uani 1 1 d .
H50A H 0.4016 0.0732 0.3813 0.052 Uiso 1 1 calc R
H50B H 0.4354 0.0264 0.4503 0.052 Uiso 1 1 calc R
H50C H 0.5457 0.0906 0.4214 0.052 Uiso 1 1 calc R
C51 C 0.2681(5) 0.3812(4) 0.5858(4) 0.0327(11) Uani 1 1 d .
H51A H 0.2739 0.4398 0.6474 0.049 Uiso 1 1 calc R
H51B H 0.1807 0.3428 0.5682 0.049 Uiso 1 1 calc R
H51C H 0.2937 0.4013 0.5357 0.049 Uiso 1 1 calc R
C1S C 0.586(2) 0.4836(10) 1.0254(10) 0.086(6) Uani 0.50 1 d P
C2S C 0.5996(19) 0.5429(13) 0.9630(13) 0.083(5) Uani 0.50 1 d P
C3S C 0.5075(11) 0.5957(9) 0.9867(8) 0.107(3) Uani 1 1 d .
C4S C 0.4986(10) 0.6539(8) 0.9289(8) 0.095(3) Uani 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'
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
C1 Co1 C2 174.58(18) . .
C1 Co1 C3 91.81(18) . .
C2 Co1 C3 92.23(18) . .
C1 Co1 C4 94.61(18) . .
C2 Co1 C4 83.76(18) . .
C3 Co1 C4 149.09(18) . .
C1 N1 C5 112.1(4) . .
C1 N1 C9 121.8(4) . .
C5 N1 C9 126.1(4) . .
C1 N2 C6 111.7(4) . .
C1 N2 C18 126.2(4) . .
C6 N2 C18 121.9(4) . .
C2 N3 C7 111.0(3) . .
C2 N3 C27 121.6(3) . .
C7 N3 C27 127.1(4) . .
C2 N4 C8 112.0(4) . .
C2 N4 C35 123.6(4) . .
C8 N4 C35 124.4(4) . .
C3 N5 C44 124.2(4) . .
N1 C1 N2 102.1(4) . .
N1 C1 Co1 124.5(3) . .
N2 C1 Co1 133.4(3) . .
N4 C2 N3 103.7(3) . .
N4 C2 Co1 132.0(3) . .
N3 C2 Co1 123.8(3) . .
N5 C3 C15 119.2(4) . .
N5 C3 Co1 125.2(3) . .
C15 C3 Co1 115.5(3) . .
C28 C4 Co1 104.9(3) . .
C28 C4 H4A 110.8 . .
Co1 C4 H4A 110.8 . .
C28 C4 H4B 110.8 . .
Co1 C4 H4B 110.8 . .
H4A C4 H4B 108.8 . .
C6 C5 N1 107.1(4) . .
C6 C5 H5A 126.5 . .
N1 C5 H5A 126.5 . .
C5 C6 N2 107.1(4) . .
C5 C6 H6A 126.5 . .
N2 C6 H6A 126.5 . .
C8 C7 N3 106.8(4) . .
C8 C7 H7A 126.6 . .
N3 C7 H7A 126.6 . .
C7 C8 N4 106.6(4) . .
C7 C8 H8A 126.7 . .
N4 C8 H8A 126.7 . .
C10 C9 C14 122.7(4) . .
C10 C9 N1 119.7(4) . .
C14 C9 N1 117.6(4) . .
C11 C10 C9 117.5(4) . .
C11 C10 C17 120.6(4) . .
C9 C10 C17 121.9(4) . .
C12 C11 C10 122.3(4) . .
C12 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C11 C12 C13 118.5(4) . .
C11 C12 C16 121.1(4) . .
C13 C12 C16 120.3(4) . .
C12 C13 C14 122.2(4) . .
C12 C13 H13A 118.9 . .
C14 C13 H13A 118.9 . .
C13 C14 C9 116.8(4) . .
C13 C14 C15 120.9(4) . .
C9 C14 C15 122.3(4) . .
C14 C15 C3 116.6(4) . .
C14 C15 H15A 108.1 . .
C3 C15 H15A 108.1 . .
C14 C15 H15B 108.1 . .
C3 C15 H15B 108.1 . .
H15A C15 H15B 107.3 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C10 C17 H17A 109.5 . .
C10 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C10 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 123.0(4) . .
C19 C18 N2 117.6(4) . .
C23 C18 N2 119.3(4) . .
C18 C19 C20 117.8(4) . .
C18 C19 C26 121.6(4) . .
C20 C19 C26 120.6(4) . .
C19 C20 C21 121.5(4) . .
C19 C20 H20A 119.3 . .
C21 C20 H20A 119.3 . .
C22 C21 C20 118.3(4) . .
C22 C21 C25 121.1(5) . .
C20 C21 C25 120.5(5) . .
C21 C22 C23 121.9(5) . .
C21 C22 H22A 119.0 . .
C23 C22 H22A 119.0 . .
C18 C23 C22 117.6(4) . .
C18 C23 C24 121.7(4) . .
C22 C23 C24 120.7(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C19 C26 H26A 109.5 . .
C19 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C19 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 123.1(4) . .
C32 C27 N3 120.9(4) . .
C28 C27 N3 115.9(4) . .
C29 C28 C27 116.1(4) . .
C29 C28 C4 121.7(4) . .
C27 C28 C4 122.1(4) . .
C28 C29 C30 122.6(4) . .
C28 C29 H29A 118.7 . .
C30 C29 H29A 118.7 . .
C31 C30 C29 118.4(4) . .
C31 C30 C34 120.9(5) . .
C29 C30 C34 120.7(5) . .
C30 C31 C32 122.4(4) . .
C30 C31 H31A 118.8 . .
C32 C31 H31A 118.8 . .
C27 C32 C31 117.3(4) . .
C27 C32 C33 123.5(4) . .
C31 C32 C33 119.1(4) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 121.6(4) . .
C36 C35 N4 120.0(4) . .
C40 C35 N4 118.3(4) . .
C35 C36 C37 117.4(4) . .
C35 C36 C43 121.8(4) . .
C37 C36 C43 120.8(4) . .
C38 C37 C36 122.1(5) . .
C38 C37 H37A 118.9 . .
C36 C37 H37A 118.9 . .
C37 C38 C39 119.1(4) . .
C37 C38 C42 120.8(5) . .
C39 C38 C42 120.2(5) . .
C38 C39 C40 121.9(5) . .
C38 C39 H39A 119.0 . .
C40 C39 H39A 119.0 . .
C39 C40 C35 117.6(5) . .
C39 C40 C41 120.5(4) . .
C35 C40 C41 121.9(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C38 C42 H42A 109.5 . .
C38 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C38 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C36 C43 H43A 109.5 . .
C36 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C36 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C49 120.1(4) . .
C45 C44 N5 120.0(4) . .
C49 C44 N5 119.5(4) . .
C46 C45 C44 119.5(5) . .
C46 C45 C51 120.9(5) . .
C44 C45 C51 119.7(4) . .
C47 C46 C45 121.0(5) . .
C47 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
C46 C47 C48 119.8(5) . .
C46 C47 H47A 120.1 . .
C48 C47 H47A 120.1 . .
C47 C48 C49 120.5(5) . .
C47 C48 H48A 119.8 . .
C49 C48 H48A 119.8 . .
C44 C49 C48 119.1(5) . .
C44 C49 C50 120.3(4) . .
C48 C49 C50 120.7(5) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C45 C51 H51A 109.5 . .
C45 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C45 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C3S C1S C2S 127.9(17) 2_667 .
C3S C1S C2S 42.9(10) 2_667 2_667
C2S C1S C2S 103.9(14) . 2_667
C3S C2S C1S 105.4(17) . .
C3S C2S C1S 43.2(9) . 2_667
C1S C2S C1S 76.1(14) . 2_667
C2S C3S C1S 93.9(14) . 2_667
C2S C3S C4S 114.0(13) . .
C1S C3S C4S 121.7(12) 2_667 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.895(4) .
Co1 C2 1.901(4) .
Co1 C3 1.946(4) .
Co1 C4 2.057(5) .
N1 C1 1.382(6) .
N1 C5 1.391(6) .
N1 C9 1.429(5) .
N2 C1 1.385(6) .
N2 C6 1.396(6) .
N2 C18 1.439(6) .
N3 C2 1.373(5) .
N3 C7 1.399(5) .
N3 C27 1.436(5) .
N4 C2 1.356(6) .
N4 C8 1.394(6) .
N4 C35 1.436(6) .
N5 C3 1.281(6) .
N5 C44 1.415(6) .
C3 C15 1.544(6) .
C4 C28 1.482(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.333(7) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.345(6) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.393(6) .
C9 C14 1.402(6) .
C10 C11 1.387(6) .
C10 C17 1.508(7) .
C11 C12 1.383(7) .
C11 H11A 0.9500 .
C12 C13 1.385(7) .
C12 C16 1.517(6) .
C13 C14 1.399(6) .
C13 H13A 0.9500 .
C14 C15 1.500(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.385(6) .
C18 C23 1.387(7) .
C19 C20 1.397(7) .
C19 C26 1.505(7) .
C20 C21 1.400(7) .
C20 H20A 0.9500 .
C21 C22 1.389(7) .
C21 C25 1.513(7) .
C22 C23 1.397(7) .
C22 H22A 0.9500 .
C23 C24 1.501(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.382(6) .
C27 C28 1.420(6) .
C28 C29 1.384(6) .
C29 C30 1.399(7) .
C29 H29A 0.9500 .
C30 C31 1.373(7) .
C30 C34 1.516(7) .
C31 C32 1.394(7) .
C31 H31A 0.9500 .
C32 C33 1.525(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.395(7) .
C35 C40 1.422(6) .
C36 C37 1.405(6) .
C36 C43 1.494(7) .
C37 C38 1.380(7) .
C37 H37A 0.9500 .
C38 C39 1.382(8) .
C38 C42 1.512(7) .
C39 C40 1.391(7) .
C39 H39A 0.9500 .
C40 C41 1.507(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.404(7) .
C44 C49 1.402(7) .
C45 C46 1.396(7) .
C45 C51 1.501(7) .
C46 C47 1.375(8) .
C46 H46A 0.9500 .
C47 C48 1.397(8) .
C47 H47A 0.9500 .
C48 C49 1.404(7) .
C48 H48A 0.9500 .
C49 C50 1.501(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C1S C3S 1.37(2) 2_667
C1S C2S 1.59(2) .
C1S C2S 2.00(3) 2_667
C2S C3S 1.36(2) .
C2S C1S 2.00(3) 2_667
C3S C1S 1.37(2) 2_667
C3S C4S 1.532(15) .
