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#$Date: 2021-02-26 13:10:29 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560701.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_1560701
loop_
_publ_author_name
'Wu, Yu'
'Lu, Lu'
'Feng, Jianshen'
'Li, Yulong'
'Sun, Yanchun'
'Ma, Aiqing'
_publ_section_title
;
 Design and construction of diverse structures of coordination polymers:
 Photocatalytic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              213
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2016.10.021
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C39 H27 Co N5 O6'
_chemical_formula_weight         720.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.738(6)
_cell_angle_beta                 103.275(6)
_cell_angle_gamma                103.868(6)
_cell_formula_units_Z            2
_cell_length_a                   9.150(5)
_cell_length_b                   10.646(6)
_cell_length_c                   18.489(10)
_cell_measurement_reflns_used    5138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4232
_cell_measurement_theta_min      2.3793
_cell_volume                     1673.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker-CCD
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13548
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0401
_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)+(0.0715P)²+0.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                5006
_reflns_number_total             5937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-213.cif
_cod_data_source_block           ww3
_cod_original_cell_volume        1673.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39 H27 Co N5 O6 '
_cod_database_code               1560701
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.08253(4) 0.80347(3) 0.831674(17) 0.02621(12) Uani 1 1 d . . .
N1 N 1.2625(5) 1.6400(3) 0.50315(19) 0.0850(11) Uani 1 1 d . . .
N2 N 1.1956(3) 1.1726(2) 0.54117(12) 0.0341(5) Uani 1 1 d . . .
N3 N 1.0982(2) 0.8876(2) 0.73314(11) 0.0327(5) Uani 1 1 d . . .
N4 N 1.2298(2) 0.9768(2) 0.90738(11) 0.0315(5) Uani 1 1 d . . .
N5 N 1.0524(2) 0.7705(2) 0.94042(12) 0.0330(5) Uani 1 1 d . . .
O1 O 1.1956(2) 0.18042(18) 0.18764(11) 0.0427(5) Uani 1 1 d . . .
O2 O 1.11086(19) 0.34589(18) 0.22741(11) 0.0395(4) Uani 1 1 d . . .
O3 O 1.7506(2) 0.28427(17) 0.17636(11) 0.0372(4) Uani 1 1 d . . .
O4 O 1.8621(2) 0.4850(2) 0.15853(14) 0.0550(6) Uani 1 1 d . . .
O5 O 1.5113(2) 0.75379(17) 0.21842(11) 0.0408(5) Uani 1 1 d . . .
C1 C 1.2174(3) 0.2998(2) 0.21145(13) 0.0315(6) Uani 1 1 d . . .
C2 C 1.3684(3) 0.3984(2) 0.21533(13) 0.0287(5) Uani 1 1 d . . .
C3 C 1.3728(3) 0.5303(2) 0.22246(14) 0.0322(6) Uani 1 1 d . . .
H3A H 1.2860 0.5582 0.2309 0.039 Uiso 1 1 calc R . .
C4 C 1.5050(3) 0.6215(2) 0.21723(14) 0.0318(5) Uani 1 1 d . . .
C5 C 1.6304(3) 0.5826(2) 0.20338(14) 0.0314(5) Uani 1 1 d . . .
H5A H 1.7192 0.6459 0.1989 0.038 Uiso 1 1 calc R . .
C6 C 1.6267(3) 0.4499(2) 0.19597(13) 0.0291(5) Uani 1 1 d . . .
C7 C 1.4959(3) 0.3581(2) 0.20320(13) 0.0285(5) Uani 1 1 d . . .
H7A H 1.4940 0.2680 0.1998 0.034 Uiso 1 1 calc R . .
C8 C 1.7602(3) 0.4060(3) 0.17561(14) 0.0325(6) Uani 1 1 d . . .
C9 C 1.4545(3) 0.8179(2) 0.27118(14) 0.0315(5) Uani 1 1 d . . .
C10 C 1.3989(3) 0.9224(3) 0.25129(15) 0.0365(6) Uani 1 1 d . . .
H10A H 1.3970 0.9452 0.2030 0.044 Uiso 1 1 calc R . .
C11 C 1.3461(3) 0.9933(2) 0.30226(15) 0.0352(6) Uani 1 1 d . . .
H11A H 1.3085 1.0654 0.2887 0.042 Uiso 1 1 calc R . .
C12 C 1.3469(3) 0.9610(2) 0.37324(13) 0.0286(5) Uani 1 1 d . . .
C13 C 1.4057(3) 0.8565(2) 0.39191(14) 0.0340(6) Uani 1 1 d . . .
H13A H 1.4091 0.8338 0.4404 0.041 Uiso 1 1 calc R . .
C14 C 1.4592(3) 0.7849(2) 0.34159(15) 0.0349(6) Uani 1 1 d . . .
H14A H 1.4989 0.7138 0.3552 0.042 Uiso 1 1 calc R . .
C15 C 1.2918(6) 1.5839(4) 0.5639(2) 0.0858(14) Uani 1 1 d . . .
H15A H 1.3207 1.6384 0.6123 0.103 Uiso 1 1 calc R . .
C16 C 1.2828(5) 1.4529(3) 0.56102(19) 0.0668(11) Uani 1 1 d . . .
H16A H 1.3014 1.4182 0.6062 0.080 Uiso 1 1 calc R . .
C17 C 1.2461(4) 1.3714(3) 0.49093(16) 0.0422(7) Uani 1 1 d . . .
C18 C 1.2184(4) 1.4288(3) 0.42754(18) 0.0545(8) Uani 1 1 d . . .
H18A H 1.1952 1.3779 0.3785 0.065 Uiso 1 1 calc R . .
C19 C 1.2248(5) 1.5598(3) 0.4363(2) 0.0712(11) Uani 1 1 d . . .
H19A H 1.2009 1.5961 0.3920 0.085 Uiso 1 1 calc R . .
C20 C 1.1428(4) 0.8213(3) 0.68033(17) 0.0548(9) Uani 1 1 d . . .
H20A H 1.1555 0.7369 0.6867 0.066 Uiso 1 1 calc R . .
C21 C 1.1713(4) 0.8676(3) 0.61744(17) 0.0538(9) Uani 1 1 d . . .
H21A H 1.2034 0.8157 0.5819 0.065 Uiso 1 1 calc R . .
C22 C 1.1538(3) 0.9893(2) 0.60541(13) 0.0297(5) Uani 1 1 d . . .
C23 C 1.1026(3) 1.0575(3) 0.65857(14) 0.0342(6) Uani 1 1 d . . .
H23A H 1.0862 1.1409 0.6527 0.041 Uiso 1 1 calc R . .
C24 C 1.0753(3) 1.0031(3) 0.72021(14) 0.0355(6) Uani 1 1 d . . .
H24A H 1.0382 1.0507 0.7554 0.043 Uiso 1 1 calc R . .
C25 C 1.2422(3) 1.2305(2) 0.48612(14) 0.0345(6) Uani 1 1 d . . .
C26 C 1.2913(3) 1.1655(2) 0.43034(14) 0.0335(6) Uani 1 1 d . . .
H26A H 1.3258 1.2105 0.3933 0.040 Uiso 1 1 calc R . .
C27 C 1.2896(3) 1.0347(2) 0.42920(13) 0.0291(5) Uani 1 1 d . . .
C28 C 1.2356(3) 0.9741(2) 0.48466(13) 0.0304(5) Uani 1 1 d . . .
H28A H 1.2272 0.8833 0.4843 0.037 Uiso 1 1 calc R . .
C29 C 1.1942(3) 1.0462(2) 0.54026(13) 0.0291(5) Uani 1 1 d . . .
C30 C 1.3345(3) 1.0713(3) 0.88934(16) 0.0438(7) Uani 1 1 d . . .
H30A H 1.3395 1.0643 0.8383 0.053 Uiso 1 1 calc R . .
C31 C 1.4341(4) 1.1771(3) 0.94118(18) 0.0637(10) Uani 1 1 d . . .
H31A H 1.5089 1.2408 0.9268 0.076 Uiso 1 1 calc R . .
C32 C 1.4239(5) 1.1893(4) 1.0142(2) 0.0775(12) Uani 1 1 d . . .
H32A H 1.4902 1.2629 1.0510 0.093 Uiso 1 1 calc R . .
C33 C 1.3165(4) 1.0938(3) 1.03410(17) 0.0585(9) Uani 1 1 d . . .
H33A H 1.3071 1.1015 1.0844 0.070 Uiso 1 1 calc R . .
C34 C 1.2235(3) 0.9877(3) 0.97987(14) 0.0329(6) Uani 1 1 d . . .
C35 C 1.1156(3) 0.8744(3) 0.99738(14) 0.0326(6) Uani 1 1 d . . .
C36 C 1.0858(4) 0.8725(3) 1.06773(16) 0.0478(7) Uani 1 1 d . . .
H36A H 1.1282 0.9483 1.1065 0.057 Uiso 1 1 calc R . .
C37 C 0.9935(4) 0.7582(4) 1.08007(18) 0.0583(9) Uani 1 1 d . . .
H37A H 0.9726 0.7540 1.1279 0.070 Uiso 1 1 calc R . .
C38 C 0.9321(4) 0.6506(3) 1.02245(19) 0.0552(8) Uani 1 1 d . . .
H38A H 0.8694 0.5709 1.0301 0.066 Uiso 1 1 calc R . .
C39 C 0.9629(3) 0.6601(3) 0.95331(17) 0.0443(7) Uani 1 1 d . . .
H39A H 0.9192 0.5859 0.9135 0.053 Uiso 1 1 calc R . .
O1W O 0.9652(5) 1.2928(5) 0.7333(3) 0.181(2) Uani 1 1 d . . .
H1WB H 1.0330 1.3722 0.7661 0.271 Uiso 1 1 d R . .
H1WA H 0.8665 1.3074 0.7108 0.271 Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 '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
O3 Co1 O2 99.75(9) 2_866 2_766
O3 Co1 N4 96.87(9) 2_866 .
O2 Co1 N4 162.04(8) 2_766 .
O3 Co1 N3 92.45(8) 2_866 .
O2 Co1 N3 92.37(8) 2_766 .
N4 Co1 N3 93.69(9) . .
O3 Co1 N5 101.10(8) 2_866 .
O2 Co1 N5 94.24(8) 2_766 .
N4 Co1 N5 75.82(8) . .
N3 Co1 N5 163.67(8) . .
C15 N1 C19 115.7(3) . .
C29 N2 C25 117.6(2) . .
C20 N3 C24 115.9(2) . .
C20 N3 Co1 117.04(18) . .
C24 N3 Co1 126.94(17) . .
C30 N4 C34 118.1(2) . .
C30 N4 Co1 124.91(17) . .
C34 N4 Co1 116.86(17) . .
C39 N5 C35 118.5(2) . .
C39 N5 Co1 124.92(19) . .
C35 N5 Co1 116.15(17) . .
C1 O2 Co1 100.02(16) . 2_766
C8 O3 Co1 125.98(16) . 2_866
C9 O5 C4 119.19(19) . .
O1 C1 O2 122.5(2) . .
O1 C1 C2 120.9(2) . .
O2 C1 C2 116.4(2) . .
C3 C2 C7 120.0(2) . .
C3 C2 C1 118.5(2) . .
C7 C2 C1 121.0(2) . .
C2 C3 C4 119.6(2) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 121.0(2) . .
C5 C4 O5 116.8(2) . .
C3 C4 O5 121.9(2) . .
C4 C5 C6 119.7(2) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C5 C6 C7 119.6(2) . .
C5 C6 C8 119.7(2) . .
C7 C6 C8 120.7(2) . .
C2 C7 C6 120.1(2) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
O4 C8 O3 126.3(2) . .
O4 C8 C6 119.4(2) . .
O3 C8 C6 114.2(2) . .
C14 C9 C10 120.7(2) . .
C14 C9 O5 122.7(2) . .
C10 C9 O5 116.5(2) . .
C11 C10 C9 119.4(2) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 121.2(2) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C13 C12 C11 117.9(2) . .
C13 C12 C27 119.5(2) . .
C11 C12 C27 122.6(2) . .
C14 C13 C12 121.5(2) . .
C14 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C13 C14 C9 119.3(2) . .
C13 C14 H14A 120.4 . .
C9 C14 H14A 120.4 . .
N1 C15 C16 124.3(3) . .
N1 C15 H15A 117.8 . .
C16 C15 H15A 117.8 . .
C15 C16 C17 119.2(3) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C18 C17 C16 117.1(3) . .
C18 C17 C25 122.5(3) . .
C16 C17 C25 120.4(3) . .
C19 C18 C17 119.3(3) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
N1 C19 C18 124.4(3) . .
N1 C19 H19A 117.8 . .
C18 C19 H19A 117.8 . .
N3 C20 C21 123.9(3) . .
N3 C20 H20A 118.0 . .
C21 C20 H20A 118.0 . .
C20 C21 C22 120.3(3) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C23 116.5(2) . .
C21 C22 C29 121.5(2) . .
C23 C22 C29 122.0(2) . .
C24 C23 C22 119.5(2) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
N3 C24 C23 123.8(2) . .
N3 C24 H24A 118.1 . .
C23 C24 H24A 118.1 . .
N2 C25 C26 122.8(2) . .
N2 C25 C17 115.5(2) . .
C26 C25 C17 121.5(2) . .
C27 C26 C25 119.6(2) . .
C27 C26 H26A 120.2 . .
C25 C26 H26A 120.2 . .
C26 C27 C28 117.2(2) . .
C26 C27 C12 122.4(2) . .
C28 C27 C12 120.4(2) . .
C29 C28 C27 120.1(2) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
N2 C29 C28 122.5(2) . .
N2 C29 C22 115.8(2) . .
C28 C29 C22 121.6(2) . .
N4 C30 C31 122.9(3) . .
N4 C30 H30A 118.6 . .
C31 C30 H30A 118.6 . .
C32 C31 C30 118.6(3) . .
C32 C31 H31A 120.7 . .
C30 C31 H31A 120.7 . .
C31 C32 C33 119.6(3) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C34 C33 C32 118.9(3) . .
C34 C33 H33A 120.6 . .
C32 C33 H33A 120.6 . .
N4 C34 C33 121.9(2) . .
N4 C34 C35 115.4(2) . .
C33 C34 C35 122.7(2) . .
N5 C35 C36 122.0(3) . .
N5 C35 C34 114.7(2) . .
C36 C35 C34 123.3(3) . .
C37 C36 C35 118.7(3) . .
C37 C36 H36A 120.7 . .
C35 C36 H36A 120.7 . .
C38 C37 C36 119.3(3) . .
C38 C37 H37A 120.3 . .
C36 C37 H37A 120.3 . .
C37 C38 C39 119.1(3) . .
C37 C38 H38A 120.4 . .
C39 C38 H38A 120.4 . .
N5 C39 C38 122.3(3) . .
N5 C39 H39A 118.9 . .
C38 C39 H39A 118.9 . .
H1WB O1W H1WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.9950(19) 2_866
Co1 O2 2.051(2) 2_766
Co1 N4 2.125(2) .
Co1 N3 2.140(2) .
Co1 N5 2.149(2) .
N1 C15 1.336(5) .
N1 C19 1.338(5) .
N2 C29 1.341(3) .
N2 C25 1.348(3) .
N3 C20 1.333(4) .
N3 C24 1.335(3) .
N4 C30 1.343(3) .
N4 C34 1.348(3) .
N5 C39 1.343(3) .
N5 C35 1.345(3) .
O1 C1 1.247(3) .
O2 C1 1.267(3) .
O2 Co1 2.0515(19) 2_766
O3 C8 1.280(3) .
O3 Co1 1.9950(19) 2_866
O4 C8 1.224(3) .
O5 C9 1.391(3) .
O5 C4 1.392(3) .
C1 C2 1.503(3) .
C2 C3 1.385(4) .
C2 C7 1.391(3) .
C3 C4 1.388(4) .
C3 H3A 0.9500 .
C4 C5 1.376(3) .
C5 C6 1.394(3) .
C5 H5A 0.9500 .
C6 C7 1.396(3) .
C6 C8 1.516(3) .
C7 H7A 0.9500 .
C9 C14 1.381(4) .
C9 C10 1.383(4) .
C10 C11 1.381(4) .
C10 H10A 0.9500 .
C11 C12 1.394(4) .
C11 H11A 0.9500 .
C12 C13 1.392(3) .
C12 C27 1.489(3) .
C13 C14 1.381(4) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.371(5) .
C15 H15A 0.9500 .
C16 C17 1.394(4) .
C16 H16A 0.9500 .
C17 C18 1.384(4) .
C17 C25 1.484(4) .
C18 C19 1.371(4) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.369(4) .
C20 H20A 0.9500 .
C21 C22 1.380(4) .
C21 H21A 0.9500 .
C22 C23 1.386(4) .
C22 C29 1.491(3) .
C23 C24 1.383(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.392(4) .
C26 C27 1.387(3) .
C26 H26A 0.9500 .
C27 C28 1.395(3) .
C28 C29 1.387(3) .
C28 H28A 0.9500 .
C30 C31 1.368(4) .
C30 H30A 0.9500 .
C31 C32 1.368(5) .
C31 H31A 0.9500 .
C32 C33 1.382(5) .
C32 H32A 0.9500 .
C33 C34 1.374(4) .
C33 H33A 0.9500 .
C34 C35 1.483(4) .
C35 C36 1.390(4) .
C36 C37 1.380(4) .
C36 H36A 0.9500 .
C37 C38 1.376(5) .
C37 H37A 0.9500 .
C38 C39 1.380(4) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
O1W H1WB 0.9600 .
O1W H1WA 0.9600 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 Co1 N3 C20 29.2(2) 2_866 . . .
O2 Co1 N3 C20 -70.6(2) 2_766 . . .
N4 Co1 N3 C20 126.3(2) . . . .
N5 Co1 N3 C20 175.5(3) . . . .
O3 Co1 N3 C24 -147.2(2) 2_866 . . .
O2 Co1 N3 C24 112.9(2) 2_766 . . .
N4 Co1 N3 C24 -50.2(2) . . . .
N5 Co1 N3 C24 -1.0(4) . . . .
O3 Co1 N4 C30 70.4(2) 2_866 . . .
O2 Co1 N4 C30 -132.0(3) 2_766 . . .
N3 Co1 N4 C30 -22.6(2) . . . .
N5 Co1 N4 C30 170.1(2) . . . .
O3 Co1 N4 C34 -105.32(18) 2_866 . . .
O2 Co1 N4 C34 52.3(3) 2_766 . . .
N3 Co1 N4 C34 161.77(18) . . . .
N5 Co1 N4 C34 -5.56(18) . . . .
O3 Co1 N5 C39 -83.4(2) 2_866 . . .
O2 Co1 N5 C39 17.4(2) 2_766 . . .
N4 Co1 N5 C39 -177.8(2) . . . .
N3 Co1 N5 C39 131.1(3) . . . .
O3 Co1 N5 C35 103.97(18) 2_866 . . .
O2 Co1 N5 C35 -155.22(18) 2_766 . . .
N4 Co1 N5 C35 9.60(17) . . . .
N3 Co1 N5 C35 -41.6(4) . . . .
Co1 O2 C1 O1 -19.4(3) 2_766 . . .
Co1 O2 C1 C2 154.69(17) 2_766 . . .
O1 C1 C2 C3 163.0(2) . . . .
O2 C1 C2 C3 -11.2(3) . . . .
O1 C1 C2 C7 -9.5(4) . . . .
O2 C1 C2 C7 176.2(2) . . . .
C7 C2 C3 C4 0.2(4) . . . .
C1 C2 C3 C4 -172.5(2) . . . .
C2 C3 C4 C5 1.5(4) . . . .
C2 C3 C4 O5 175.2(2) . . . .
C9 O5 C4 C5 -141.6(2) . . . .
C9 O5 C4 C3 44.4(3) . . . .
C3 C4 C5 C6 -1.3(4) . . . .
O5 C4 C5 C6 -175.4(2) . . . .
C4 C5 C6 C7 -0.4(4) . . . .
C4 C5 C6 C8 176.0(2) . . . .
C3 C2 C7 C6 -1.9(4) . . . .
C1 C2 C7 C6 170.5(2) . . . .
C5 C6 C7 C2 2.0(4) . . . .
C8 C6 C7 C2 -174.3(2) . . . .
Co1 O3 C8 O4 11.9(4) 2_866 . . .
Co1 O3 C8 C6 -170.10(15) 2_866 . . .
C5 C6 C8 O4 -7.2(4) . . . .
C7 C6 C8 O4 169.1(3) . . . .
C5 C6 C8 O3 174.6(2) . . . .
C7 C6 C8 O3 -9.0(3) . . . .
C4 O5 C9 C14 31.0(4) . . . .
C4 O5 C9 C10 -152.2(2) . . . .
C14 C9 C10 C11 -0.7(4) . . . .
O5 C9 C10 C11 -177.6(2) . . . .
C9 C10 C11 C12 -0.4(4) . . . .
C10 C11 C12 C13 1.3(4) . . . .
C10 C11 C12 C27 -179.5(2) . . . .
C11 C12 C13 C14 -1.1(4) . . . .
C27 C12 C13 C14 179.6(2) . . . .
C12 C13 C14 C9 0.1(4) . . . .
C10 C9 C14 C13 0.9(4) . . . .
O5 C9 C14 C13 177.6(2) . . . .
C19 N1 C15 C16 -1.1(7) . . . .
N1 C15 C16 C17 2.2(8) . . . .
C15 C16 C17 C18 -0.9(6) . . . .
C15 C16 C17 C25 177.4(4) . . . .
C16 C17 C18 C19 -1.4(5) . . . .
C25 C17 C18 C19 -179.6(3) . . . .
C15 N1 C19 C18 -1.5(7) . . . .
C17 C18 C19 N1 2.7(7) . . . .
C24 N3 C20 C21 2.8(5) . . . .
Co1 N3 C20 C21 -174.1(3) . . . .
N3 C20 C21 C22 -0.3(6) . . . .
C20 C21 C22 C23 -1.8(5) . . . .
C20 C21 C22 C29 175.9(3) . . . .
C21 C22 C23 C24 1.3(4) . . . .
C29 C22 C23 C24 -176.3(2) . . . .
C20 N3 C24 C23 -3.2(4) . . . .
Co1 N3 C24 C23 173.3(2) . . . .
C22 C23 C24 N3 1.3(4) . . . .
C29 N2 C25 C26 -1.5(4) . . . .
C29 N2 C25 C17 -178.3(2) . . . .
C18 C17 C25 N2 -149.0(3) . . . .
C16 C17 C25 N2 32.9(4) . . . .
C18 C17 C25 C26 34.2(4) . . . .
C16 C17 C25 C26 -144.0(3) . . . .
N2 C25 C26 C27 1.6(4) . . . .
C17 C25 C26 C27 178.3(3) . . . .
C25 C26 C27 C28 0.8(4) . . . .
C25 C26 C27 C12 -177.3(2) . . . .
C13 C12 C27 C26 152.4(3) . . . .
C11 C12 C27 C26 -26.8(4) . . . .
C13 C12 C27 C28 -25.7(4) . . . .
C11 C12 C27 C28 155.1(3) . . . .
C26 C27 C28 C29 -3.4(4) . . . .
C12 C27 C28 C29 174.8(2) . . . .
C25 N2 C29 C28 -1.2(4) . . . .
C25 N2 C29 C22 175.5(2) . . . .
C27 C28 C29 N2 3.7(4) . . . .
C27 C28 C29 C22 -172.8(2) . . . .
C21 C22 C29 N2 -169.9(3) . . . .
C23 C22 C29 N2 7.6(4) . . . .
C21 C22 C29 C28 6.8(4) . . . .
C23 C22 C29 C28 -175.7(2) . . . .
C34 N4 C30 C31 0.1(4) . . . .
Co1 N4 C30 C31 -175.6(3) . . . .
N4 C30 C31 C32 -1.9(6) . . . .
C30 C31 C32 C33 1.4(6) . . . .
C31 C32 C33 C34 0.8(6) . . . .
C30 N4 C34 C33 2.3(4) . . . .
Co1 N4 C34 C33 178.2(2) . . . .
C30 N4 C34 C35 -174.8(2) . . . .
Co1 N4 C34 C35 1.2(3) . . . .
C32 C33 C34 N4 -2.7(5) . . . .
C32 C33 C34 C35 174.1(3) . . . .
C39 N5 C35 C36 -2.6(4) . . . .
Co1 N5 C35 C36 170.5(2) . . . .
C39 N5 C35 C34 174.9(2) . . . .
Co1 N5 C35 C34 -11.9(3) . . . .
N4 C34 C35 N5 7.1(3) . . . .
C33 C34 C35 N5 -169.9(3) . . . .
N4 C34 C35 C36 -175.4(3) . . . .
C33 C34 C35 C36 7.7(4) . . . .
N5 C35 C36 C37 2.6(4) . . . .
C34 C35 C36 C37 -174.7(3) . . . .
C35 C36 C37 C38 -0.9(5) . . . .
C36 C37 C38 C39 -0.8(5) . . . .
C35 N5 C39 C38 0.9(4) . . . .
Co1 N5 C39 C38 -171.6(2) . . . .
C37 C38 C39 N5 0.8(5) . . . .
