#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:00:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178615 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/26/4072678.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_4072678
loop_
_publ_author_name
'Mandal, Debaprasad'
'Gupta, B. D.'
_publ_section_title
;
 Hindered Rotation Leading to Nonequivalence in 2-Substituted Benzyl
 Cobaloximes:  Structure−Property Relationship†
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              658
_journal_paper_doi               10.1021/om060940d
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C40 H34 Co N5 O4'
_chemical_formula_sum            'C40 H34 Co N5 O4'
_chemical_formula_weight         707.65
_chemical_name_common            PhCH2Co(dpgH)2Py
_chemical_name_systematic
;
 trans-bis(diphenylglyoximato)-benzyl-(pyridine)-cobalt(III)
;
_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                97.161(2)
_cell_angle_beta                 95.269(2)
_cell_angle_gamma                112.790(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5320(13)
_cell_length_b                   11.9152(14)
_cell_length_c                   14.7834(17)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     1677.0(3)
_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
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD Area detector'
_diffrn_measurement_method       'phi-omega 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11171
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        <0.005
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8958
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular paralleopiped'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0789
_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)+(0.0388P)²+7.6423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                5705
_reflns_number_total             7963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060940dsi20061012_013251.cif
_cod_data_source_block           1b
_cod_database_code               4072678
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 -0.02678(7) 0.29418(5) 0.73742(4) 0.02028(16) Uani 1 1 d .
O1 O 0.1512(4) 0.4823(3) 0.8859(2) 0.0300(8) Uani 1 1 d .
O2 O -0.0638(3) 0.0423(3) 0.6998(2) 0.0255(7) Uani 1 1 d .
H2O H -0.1215 0.0427 0.6449 0.038 Uiso 1 1 d .
O3 O -0.1945(3) 0.1093(3) 0.5860(2) 0.0264(7) Uani 1 1 d .
O4 O 0.0147(4) 0.5465(3) 0.7755(2) 0.0297(8) Uani 1 1 d .
H4O H 0.1032 0.5513 0.8349 0.045 Uiso 1 1 d .
N1 N 0.1044(4) 0.3629(3) 0.8463(3) 0.0246(8) Uani 1 1 d .
N2 N 0.0013(4) 0.1514(3) 0.7578(2) 0.0218(8) Uani 1 1 d .
N3 N -0.1550(4) 0.2260(3) 0.6267(3) 0.0230(8) Uani 1 1 d .
N4 N -0.0493(4) 0.4381(3) 0.7147(3) 0.0247(8) Uani 1 1 d .
N5 N -0.1860(4) 0.2505(3) 0.8156(3) 0.0239(8) Uani 1 1 d .
C1 C 0.1445(5) 0.2872(4) 0.8846(3) 0.0228(9) Uani 1 1 d .
C2 C 0.0878(4) 0.1624(4) 0.8300(3) 0.0199(9) Uani 1 1 d .
C3 C 0.2310(5) 0.3244(4) 0.9776(3) 0.0244(10) Uani 1 1 d .
C4 C 0.1698(5) 0.3396(4) 1.0543(3) 0.0295(10) Uani 1 1 d .
H4 H 0.0763 0.3325 1.0468 0.035 Uiso 1 1 calc R
C5 C 0.2439(6) 0.3650(5) 1.1422(4) 0.0357(12) Uani 1 1 d .
H5 H 0.2005 0.3742 1.1945 0.043 Uiso 1 1 calc R
C6 C 0.3802(6) 0.3771(5) 1.1540(3) 0.0359(12) Uani 1 1 d .
H6 H 0.4305 0.3934 1.2142 0.043 Uiso 1 1 calc R
C7 C 0.4428(5) 0.3653(5) 1.0779(3) 0.0346(12) Uani 1 1 d .
H7 H 0.5373 0.3751 1.0858 0.042 Uiso 1 1 calc R
C8 C 0.3689(5) 0.3392(5) 0.9895(3) 0.0311(11) Uani 1 1 d .
H8 H 0.4130 0.3316 0.9373 0.037 Uiso 1 1 calc R
C9 C 0.1282(5) 0.0615(4) 0.8538(3) 0.0241(9) Uani 1 1 d .
C10 C 0.1387(5) 0.0385(4) 0.9438(3) 0.0290(10) Uani 1 1 d .
H10 H 0.1192 0.0873 0.9919 0.035 Uiso 1 1 calc R
C11 C 0.1774(6) -0.0552(5) 0.9629(4) 0.0380(13) Uani 1 1 d .
H11 H 0.1850 -0.0701 1.0244 0.046 Uiso 1 1 calc R
C12 C 0.2051(6) -0.1276(5) 0.8939(4) 0.0419(14) Uani 1 1 d .
H12 H 0.2295 -0.1931 0.9075 0.050 Uiso 1 1 calc R
C13 C 0.1971(5) -0.1041(5) 0.8045(4) 0.0332(11) Uani 1 1 d .
H13 H 0.2180 -0.1526 0.7570 0.040 Uiso 1 1 calc R
C14 C 0.1590(5) -0.0107(4) 0.7845(3) 0.0280(10) Uani 1 1 d .
H14 H 0.1536 0.0049 0.7231 0.034 Uiso 1 1 calc R
C15 C -0.1965(4) 0.3027(4) 0.5894(3) 0.0205(9) Uani 1 1 d .
C16 C -0.1384(5) 0.4279(4) 0.6438(3) 0.0194(9) Uani 1 1 d .
C17 C -0.2846(5) 0.2678(4) 0.4975(3) 0.0230(9) Uani 1 1 d .
C18 C -0.4049(5) 0.1598(4) 0.4758(3) 0.0250(10) Uani 1 1 d .
H18 H -0.4292 0.1062 0.5197 0.030 Uiso 1 1 calc R
C19 C -0.4900(5) 0.1283(4) 0.3920(3) 0.0271(10) Uani 1 1 d .
H19 H -0.5728 0.0546 0.3790 0.033 Uiso 1 1 calc R
C20 C -0.4544(5) 0.2045(4) 0.3269(3) 0.0291(11) Uani 1 1 d .
H20 H -0.5124 0.1830 0.2689 0.035 Uiso 1 1 calc R
C21 C -0.3342(5) 0.3121(4) 0.3464(3) 0.0268(10) Uani 1 1 d .
H21 H -0.3088 0.3637 0.3012 0.032 Uiso 1 1 calc R
C22 C -0.2508(5) 0.3448(4) 0.4312(3) 0.0246(9) Uani 1 1 d .
H22 H -0.1699 0.4201 0.4447 0.030 Uiso 1 1 calc R
C23 C -0.1813(5) 0.5281(4) 0.6246(3) 0.0199(9) Uani 1 1 d .
C24 C -0.3220(5) 0.5030(4) 0.6046(3) 0.0233(9) Uani 1 1 d .
H24 H -0.3897 0.4209 0.5993 0.028 Uiso 1 1 calc R
C25 C -0.3640(5) 0.5983(5) 0.5924(3) 0.0282(10) Uani 1 1 d .
H25 H -0.4603 0.5816 0.5792 0.034 Uiso 1 1 calc R
C26 C -0.2652(6) 0.7167(5) 0.5994(3) 0.0322(11) Uani 1 1 d .
H26 H -0.2939 0.7816 0.5910 0.039 Uiso 1 1 calc R
C27 C -0.1253(6) 0.7426(4) 0.6185(3) 0.0309(11) Uani 1 1 d .
H27 H -0.0582 0.8248 0.6227 0.037 Uiso 1 1 calc R
C28 C -0.0822(5) 0.6489(4) 0.6317(3) 0.0239(9) Uani 1 1 d .
H28 H 0.0143 0.6668 0.6454 0.029 Uiso 1 1 calc R
C29 C -0.1934(5) 0.3332(4) 0.8828(3) 0.0300(11) Uani 1 1 d .
H29 H -0.1217 0.4143 0.8957 0.036 Uiso 1 1 calc R
C30 C -0.3020(6) 0.3048(5) 0.9343(3) 0.0339(11) Uani 1 1 d .
H30 H -0.3048 0.3662 0.9807 0.041 Uiso 1 1 calc R
C31 C -0.4061(6) 0.1866(5) 0.9176(4) 0.0360(12) Uani 1 1 d .
H31 H -0.4808 0.1656 0.9525 0.043 Uiso 1 1 calc R
C32 C -0.3992(6) 0.0992(5) 0.8488(4) 0.0354(12) Uani 1 1 d .
H32 H -0.4693 0.0174 0.8353 0.042 Uiso 1 1 calc R
C33 C -0.2881(5) 0.1345(4) 0.8006(3) 0.0307(11) Uani 1 1 d .
H33 H -0.2825 0.0742 0.7544 0.037 Uiso 1 1 calc R
C34 C 0.1318(5) 0.3473(4) 0.6597(3) 0.0248(10) Uani 1 1 d .
H34A H 0.0894 0.3355 0.5947 0.030 Uiso 1 1 calc R
H34B H 0.1879 0.4370 0.6801 0.030 Uiso 1 1 calc R
C35 C 0.2281(5) 0.2843(4) 0.6615(3) 0.0272(10) Uani 1 1 d .
C36 C 0.2026(6) 0.1773(5) 0.5995(3) 0.0328(11) Uani 1 1 d .
H36 H 0.1191 0.1411 0.5563 0.039 Uiso 1 1 calc R
C37 C 0.2982(6) 0.1224(5) 0.5998(4) 0.0401(13) Uani 1 1 d .
H37 H 0.2805 0.0501 0.5565 0.048 Uiso 1 1 calc R
C38 C 0.4191(7) 0.1742(6) 0.6640(4) 0.0457(15) Uani 1 1 d .
H38 H 0.4840 0.1367 0.6652 0.055 Uiso 1 1 calc R
C39 C 0.4452(6) 0.2787(6) 0.7253(4) 0.0396(13) Uani 1 1 d .
H39 H 0.5290 0.3147 0.7683 0.048 Uiso 1 1 calc R
C40 C 0.3500(5) 0.3329(5) 0.7254(3) 0.0336(11) Uani 1 1 d .
H40 H 0.3682 0.4044 0.7697 0.040 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 N1 98.68(17) ?
N4 Co1 N2 177.93(18) ?
N1 Co1 N2 81.21(16) ?
N4 Co1 N3 81.33(16) ?
N1 Co1 N3 178.73(18) ?
N2 Co1 N3 98.73(16) ?
N4 Co1 C34 85.25(18) ?
N1 Co1 C34 90.06(19) ?
N2 Co1 C34 92.69(17) ?
N3 Co1 C34 88.68(18) ?
N4 Co1 N5 91.64(16) ?
N1 Co1 N5 89.76(16) ?
N2 Co1 N5 90.43(16) ?
N3 Co1 N5 91.51(16) ?
C34 Co1 N5 176.82(17) yes
N1 O1 H4O 113.4 ?
N2 O2 H2O 115.9 ?
N4 O4 H4O 116.6 ?
C1 N1 O1 120.5(4) ?
C1 N1 Co1 116.5(3) ?
O1 N1 Co1 122.9(3) ?
C2 N2 O2 120.6(3) ?
C2 N2 Co1 117.2(3) ?
O2 N2 Co1 122.2(3) ?
C15 N3 O3 121.8(4) ?
C15 N3 Co1 116.0(3) ?
O3 N3 Co1 122.1(3) ?
C16 N4 O4 120.8(3) ?
C16 N4 Co1 117.8(3) ?
O4 N4 Co1 121.1(3) ?
C29 N5 C33 117.3(4) ?
C29 N5 Co1 122.3(3) ?
C33 N5 Co1 120.4(3) ?
N1 C1 C2 113.0(4) ?
N1 C1 C3 122.2(4) ?
C2 C1 C3 124.7(4) ?
N2 C2 C1 111.9(4) ?
N2 C2 C9 124.4(4) ?
C1 C2 C9 123.7(4) ?
C4 C3 C8 119.2(4) ?
C4 C3 C1 118.8(4) ?
C8 C3 C1 122.0(4) ?
C3 C4 C5 120.4(5) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C6 C5 C4 120.4(5) ?
C6 C5 H5 119.8 ?
C4 C5 H5 119.8 ?
C7 C6 C5 119.5(5) ?
C7 C6 H6 120.2 ?
C5 C6 H6 120.2 ?
C6 C7 C8 120.4(5) ?
C6 C7 H7 119.8 ?
C8 C7 H7 119.8 ?
C3 C8 C7 120.1(5) ?
C3 C8 H8 120.0 ?
C7 C8 H8 120.0 ?
C10 C9 C14 118.9(4) ?
C10 C9 C2 121.8(4) ?
C14 C9 C2 119.2(4) ?
C11 C10 C9 119.9(5) ?
C11 C10 H10 120.0 ?
C9 C10 H10 120.0 ?
C12 C11 C10 120.8(5) ?
C12 C11 H11 119.6 ?
C10 C11 H11 119.6 ?
C11 C12 C13 119.6(5) ?
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C14 C13 C12 120.2(5) ?
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C9 120.5(4) ?
C13 C14 H14 119.7 ?
C9 C14 H14 119.7 ?
N3 C15 C16 113.4(4) ?
N3 C15 C17 122.8(4) ?
C16 C15 C17 123.6(4) ?
N4 C16 C15 111.3(3) ?
N4 C16 C23 123.9(4) ?
C15 C16 C23 124.8(4) ?
C18 C17 C22 118.0(4) ?
C18 C17 C15 121.0(4) ?
C22 C17 C15 121.0(4) ?
C19 C18 C17 121.6(4) ?
C19 C18 H18 119.2 ?
C17 C18 H18 119.2 ?
C18 C19 C20 119.7(5) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
C19 C20 C21 120.0(4) ?
C19 C20 H20 120.0 ?
C21 C20 H20 120.0 ?
C22 C21 C20 120.2(4) ?
C22 C21 H21 119.9 ?
C20 C21 H21 119.9 ?
C21 C22 C17 120.5(4) ?
C21 C22 H22 119.7 ?
C17 C22 H22 119.7 ?
C24 C23 C28 119.7(4) ?
C24 C23 C16 119.5(4) ?
C28 C23 C16 120.6(4) ?
C23 C24 C25 120.0(4) ?
C23 C24 H24 120.0 ?
C25 C24 H24 120.0 ?
C26 C25 C24 119.5(4) ?
C26 C25 H25 120.2 ?
C24 C25 H25 120.2 ?
C25 C26 C27 121.0(4) ?
C25 C26 H26 119.5 ?
C27 C26 H26 119.5 ?
C26 C27 C28 120.0(5) ?
C26 C27 H27 120.0 ?
C28 C27 H27 120.0 ?
C27 C28 C23 119.7(4) ?
C27 C28 H28 120.2 ?
C23 C28 H28 120.2 ?
N5 C29 C30 122.4(5) ?
N5 C29 H29 118.8 ?
C30 C29 H29 118.8 ?
C31 C30 C29 119.6(5) ?
C31 C30 H30 120.2 ?
C29 C30 H30 120.2 ?
C30 C31 C32 118.7(5) ?
C30 C31 H31 120.6 ?
C32 C31 H31 120.6 ?
C33 C32 C31 118.3(5) ?
C33 C32 H32 120.9 ?
C31 C32 H32 120.9 ?
N5 C33 C32 123.6(5) ?
N5 C33 H33 118.2 ?
C32 C33 H33 118.2 ?
C35 C34 Co1 117.9(3) yes
C35 C34 H34A 107.8 ?
Co1 C34 H34A 107.8 ?
C35 C34 H34B 107.8 ?
Co1 C34 H34B 107.8 ?
H34A C34 H34B 107.2 ?
C36 C35 C40 117.9(5) ?
C36 C35 C34 121.9(5) ?
C40 C35 C34 120.1(5) ?
C35 C36 C37 120.9(5) ?
C35 C36 H36 119.5 ?
C37 C36 H36 119.5 ?
C38 C37 C36 119.5(5) ?
C38 C37 H37 120.3 ?
C36 C37 H37 120.3 ?
C39 C38 C37 120.2(5) ?
C39 C38 H38 119.9 ?
C37 C38 H38 119.9 ?
C38 C39 C40 120.4(5) ?
C38 C39 H39 119.8 ?
C40 C39 H39 119.8 ?
C39 C40 C35 121.1(5) ?
C39 C40 H40 119.5 ?
C35 C40 H40 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N4 1.885(3) ?
Co1 N1 1.886(4) ?
Co1 N2 1.890(4) ?
Co1 N3 1.891(4) ?
Co1 C34 2.056(5) yes
Co1 N5 2.061(4) yes
O1 N1 1.343(5) ?
O1 H4O 1.3809 ?
O2 N2 1.349(4) ?
O2 H2O 0.9697 ?
O3 N3 1.329(4) ?
O4 N4 1.361(5) ?
O4 H4O 1.1991 ?
N1 C1 1.300(5) ?
N2 C2 1.296(5) ?
N3 C15 1.311(5) ?
N4 C16 1.301(5) ?
N5 C29 1.339(6) ?
N5 C33 1.358(6) ?
C1 C2 1.465(6) ?
C1 C3 1.490(6) ?
C2 C9 1.492(6) ?
C3 C4 1.382(7) ?
C3 C8 1.384(7) ?
C4 C5 1.385(7) ?
C4 H4 0.9500 ?
C5 C6 1.379(7) ?
C5 H5 0.9500 ?
C6 C7 1.373(7) ?
C6 H6 0.9500 ?
C7 C8 1.391(7) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C10 1.394(6) ?
C9 C14 1.397(6) ?
C10 C11 1.380(6) ?
C10 H10 0.9500 ?
C11 C12 1.379(8) ?
C11 H11 0.9500 ?
C12 C13 1.385(8) ?
C12 H12 0.9500 ?
C13 C14 1.376(6) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 C16 1.467(6) ?
C15 C17 1.486(6) ?
C16 C23 1.479(5) ?
C17 C18 1.387(7) ?
C17 C22 1.402(6) ?
C18 C19 1.378(6) ?
C18 H18 0.9500 ?
C19 C20 1.382(7) ?
C19 H19 0.9500 ?
C20 C21 1.383(7) ?
C20 H20 0.9500 ?
C21 C22 1.380(6) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C24 1.388(6) ?
C23 C28 1.397(6) ?
C24 C25 1.395(6) ?
C24 H24 0.9500 ?
C25 C26 1.375(7) ?
C25 H25 0.9500 ?
C26 C27 1.378(7) ?
C26 H26 0.9500 ?
C27 C28 1.386(6) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
C29 C30 1.388(7) ?
C29 H29 0.9500 ?
C30 C31 1.383(8) ?
C30 H30 0.9500 ?
C31 C32 1.390(7) ?
C31 H31 0.9500 ?
C32 C33 1.379(7) ?
C32 H32 0.9500 ?
C33 H33 0.9500 ?
C34 C35 1.477(6) ?
C34 H34A 0.9900 ?
C34 H34B 0.9900 ?
C35 C36 1.391(7) ?
C35 C40 1.393(7) ?
C36 C37 1.397(7) ?
C36 H36 0.9500 ?
C37 C38 1.388(8) ?
C37 H37 0.9500 ?
C38 C39 1.363(8) ?
C38 H38 0.9500 ?
C39 C40 1.386(7) ?
C39 H39 0.9500 ?
C40 H40 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
N4 Co1 N1 C1 178.8(4)
N2 Co1 N1 C1 -3.3(3)
C34 Co1 N1 C1 -96.0(4)
N5 Co1 N1 C1 87.2(4)
N4 Co1 N1 O1 1.5(4)
N2 Co1 N1 O1 179.5(4)
C34 Co1 N1 O1 86.7(4)
N5 Co1 N1 O1 -90.1(4)
N1 Co1 N2 C2 0.5(3)
N3 Co1 N2 C2 179.2(3)
C34 Co1 N2 C2 90.2(4)
N5 Co1 N2 C2 -89.2(4)
N1 Co1 N2 O2 -178.7(4)
N3 Co1 N2 O2 0.0(4)
C34 Co1 N2 O2 -89.1(3)
N5 Co1 N2 O2 91.6(3)
N4 Co1 N3 C15 -0.3(3)
N2 Co1 N3 C15 -178.2(3)
C34 Co1 N3 C15 -85.7(3)
N5 Co1 N3 C15 91.1(3)
N4 Co1 N3 O3 175.9(4)
N2 Co1 N3 O3 -2.0(4)
C34 Co1 N3 O3 90.5(3)
N5 Co1 N3 O3 -92.7(3)
N1 Co1 N4 C16 -178.0(4)
N3 Co1 N4 C16 3.3(4)
C34 Co1 N4 C16 92.6(4)
N5 Co1 N4 C16 -88.0(4)
N1 Co1 N4 O4 -4.6(4)
N3 Co1 N4 O4 176.7(4)
C34 Co1 N4 O4 -93.9(4)
N5 Co1 N4 O4 85.4(4)
N4 Co1 N5 C29 -48.8(4)
N1 Co1 N5 C29 49.8(4)
N2 Co1 N5 C29 131.0(4)
N3 Co1 N5 C29 -130.2(4)
N4 Co1 N5 C33 131.7(4)
N1 Co1 N5 C33 -129.7(4)
N2 Co1 N5 C33 -48.5(4)
N3 Co1 N5 C33 50.3(4)
O1 N1 C1 C2 -177.5(4)
Co1 N1 C1 C2 5.2(5)
O1 N1 C1 C3 6.4(7)
Co1 N1 C1 C3 -170.9(3)
O2 N2 C2 C1 -178.8(4)
Co1 N2 C2 C1 2.0(5)
O2 N2 C2 C9 2.7(7)
Co1 N2 C2 C9 -176.5(3)
N1 C1 C2 N2 -4.6(6)
C3 C1 C2 N2 171.3(4)
N1 C1 C2 C9 173.9(4)
C3 C1 C2 C9 -10.2(7)
N1 C1 C3 C4 72.4(6)
C2 C1 C3 C4 -103.2(5)
N1 C1 C3 C8 -110.3(5)
C2 C1 C3 C8 74.2(6)
C8 C3 C4 C5 -2.3(7)
C1 C3 C4 C5 175.2(4)
C3 C4 C5 C6 0.9(8)
C4 C5 C6 C7 0.9(8)
C5 C6 C7 C8 -1.2(8)
C4 C3 C8 C7 2.0(7)
C1 C3 C8 C7 -175.4(5)
C6 C7 C8 C3 -0.3(8)
N2 C2 C9 C10 -137.2(5)
C1 C2 C9 C10 44.5(7)
N2 C2 C9 C14 44.0(7)
C1 C2 C9 C14 -134.3(5)
C14 C9 C10 C11 -0.7(7)
C2 C9 C10 C11 -179.6(5)
C9 C10 C11 C12 -0.5(8)
C10 C11 C12 C13 1.5(9)
C11 C12 C13 C14 -1.3(8)
C12 C13 C14 C9 0.1(8)
C10 C9 C14 C13 0.9(7)
C2 C9 C14 C13 179.8(5)
O3 N3 C15 C16 -178.4(4)
Co1 N3 C15 C16 -2.3(5)
O3 N3 C15 C17 -3.0(7)
Co1 N3 C15 C17 173.2(3)
O4 N4 C16 C15 -178.6(4)
Co1 N4 C16 C15 -5.1(5)
O4 N4 C16 C23 -2.1(7)
Co1 N4 C16 C23 171.4(3)
N3 C15 C16 N4 4.7(6)
C17 C15 C16 N4 -170.7(4)
N3 C15 C16 C23 -171.8(4)
C17 C15 C16 C23 12.8(7)
N3 C15 C17 C18 49.5(6)
C16 C15 C17 C18 -135.6(5)
N3 C15 C17 C22 -132.3(5)
C16 C15 C17 C22 42.7(6)
C22 C17 C18 C19 -0.4(7)
C15 C17 C18 C19 177.9(4)
C17 C18 C19 C20 1.1(7)
C18 C19 C20 C21 -0.4(7)
C19 C20 C21 C22 -1.1(7)
C20 C21 C22 C17 1.9(7)
C18 C17 C22 C21 -1.1(7)
C15 C17 C22 C21 -179.4(4)
N4 C16 C23 C24 -130.7(5)
C15 C16 C23 C24 45.3(6)
N4 C16 C23 C28 45.5(6)
C15 C16 C23 C28 -138.5(5)
C28 C23 C24 C25 -0.5(6)
C16 C23 C24 C25 175.8(4)
C23 C24 C25 C26 0.6(7)
C24 C25 C26 C27 -0.1(7)
C25 C26 C27 C28 -0.5(8)
C26 C27 C28 C23 0.6(7)
C24 C23 C28 C27 -0.1(7)
C16 C23 C28 C27 -176.3(4)
C33 N5 C29 C30 -1.8(7)
Co1 N5 C29 C30 178.7(4)
N5 C29 C30 C31 1.1(7)
C29 C30 C31 C32 -0.4(8)
C30 C31 C32 C33 0.4(8)
C29 N5 C33 C32 1.9(7)
Co1 N5 C33 C32 -178.6(4)
C31 C32 C33 N5 -1.2(8)
N4 Co1 C34 C35 167.2(4)
N1 Co1 C34 C35 68.5(4)
N2 Co1 C34 C35 -12.8(4)
N3 Co1 C34 C35 -111.4(4)
Co1 C34 C35 C36 89.6(5)
Co1 C34 C35 C40 -91.7(5)
C40 C35 C36 C37 -1.6(7)
C34 C35 C36 C37 177.1(5)
C35 C36 C37 C38 1.1(8)
C36 C37 C38 C39 -0.8(8)
C37 C38 C39 C40 1.2(8)
C38 C39 C40 C35 -1.8(8)
C36 C35 C40 C39 2.0(7)
C34 C35 C40 C39 -176.8(5)
