#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512537.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_4512537
loop_
_publ_author_name
'Yu, Lei'
'Hua, Xiu-Ni'
'Jiang, Xi-Jie'
'Qin, Lan'
'Yan, Xiao-Zhi'
'Luo, Lai-Hui'
'Han, Lei'
_publ_section_title
;
 Histidine-Controlled Homochiral and Ferroelectric Metal--Organic
 Frameworks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              687
_journal_paper_doi               10.1021/cg5013796
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C36 H25 Co N6 O8.50'
_chemical_formula_sum            'C36 H25 Co N6 O8.5'
_chemical_formula_weight         736.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.873(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.026(4)
_cell_length_b                   15.446(7)
_cell_length_c                   14.588(7)
_cell_measurement_reflns_used    3758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5438
_cell_measurement_theta_min      2.6374
_cell_volume                     1755.7(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19484
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0692
_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)+(0.1089P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                5890
_reflns_number_total             7960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5013796_si_003.cif
_cod_data_source_block           h:\yl-cgd\struct~1\121203~1\a
_cod_depositor_comments
'Adding full bibliography for 4512535--4512537.cif.'
_cod_original_cell_volume        1755.7(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C36 H25 Co N6 O8.50'
_cod_database_code               4512537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.53798(8) 0.18453(5) 0.03497(4) 0.04288(18) Uani 1 1 d .
O1 O -0.5598(5) 0.1425(2) -0.0963(2) 0.0504(8) Uani 1 1 d .
O2 O -0.3490(8) 0.0985(3) -0.1575(4) 0.0882(17) Uani 1 1 d .
O3 O -0.5975(5) 0.2088(3) -0.3198(3) 0.0613(12) Uani 1 1 d .
O4 O -0.0733(5) 0.3023(4) -0.1626(3) 0.0787(15) Uani 1 1 d .
O5 O -0.3203(4) 0.1256(2) 0.0907(2) 0.0449(8) Uani 1 1 d .
O6 O -0.3937(5) 0.1939(3) 0.2061(2) 0.0550(9) Uani 1 1 d .
O7 O -0.3982(4) 0.0129(3) 0.2621(2) 0.0496(8) Uani 1 1 d .
O8 O 0.1043(5) 0.1394(3) 0.4056(3) 0.0678(12) Uani 1 1 d .
N1 N -0.5169(7) 0.3126(3) 0.0264(3) 0.0558(12) Uani 1 1 d .
N2 N -0.5086(11) 0.4484(4) 0.0584(5) 0.099(3) Uani 1 1 d .
H2A H -0.5063 0.4960 0.0893 0.119 Uiso 1 1 calc R
N3 N -0.3389(5) 0.2593(3) -0.2416(3) 0.0423(9) Uani 1 1 d .
N4 N 0.2495(5) 0.1334(3) 0.0600(3) 0.0518(11) Uani 1 1 d .
N5 N -0.0183(7) 0.0963(6) 0.0393(4) 0.090(2) Uani 1 1 d .
H5A H -0.1255 0.0908 0.0125 0.108 Uiso 1 1 calc R
N6 N -0.1587(5) 0.0869(3) 0.3347(3) 0.0412(9) Uani 1 1 d .
C1 C -0.5093(12) 0.3713(4) 0.0925(5) 0.087(3) Uani 1 1 d .
H1A H -0.5051 0.3589 0.1554 0.105 Uiso 1 1 calc R
C2 C -0.5120(11) 0.4408(4) -0.0378(5) 0.075(2) Uani 1 1 d .
H2B H -0.5072 0.4857 -0.0796 0.090 Uiso 1 1 calc R
C3 C -0.5235(7) 0.3569(3) -0.0574(4) 0.0481(12) Uani 1 1 d .
C4 C -0.5395(7) 0.3141(4) -0.1503(3) 0.0481(12) Uani 1 1 d .
H4B H -0.5430 0.3585 -0.1978 0.058 Uiso 1 1 calc R
H4C H -0.6478 0.2832 -0.1666 0.058 Uiso 1 1 calc R
C5 C -0.3962(7) 0.2511(4) -0.1542(3) 0.0418(11) Uani 1 1 d .
H5B H -0.2983 0.2670 -0.1026 0.050 Uiso 1 1 calc R
C6 C -0.4394(8) 0.1552(4) -0.1377(3) 0.0486(12) Uani 1 1 d .
C7 C -0.1746(7) 0.2900(4) -0.2376(4) 0.0483(12) Uani 1 1 d .
C8 C -0.4591(6) 0.2374(3) -0.3260(3) 0.0420(10) Uani 1 1 d .
C9 C -0.4134(6) 0.2537(3) -0.4160(3) 0.0407(10) Uani 1 1 d .
C10 C -0.5277(7) 0.2354(4) -0.4994(3) 0.0506(13) Uani 1 1 d .
H10A H -0.6363 0.2141 -0.4997 0.061 Uiso 1 1 calc R
C11 C -0.4797(8) 0.2488(4) -0.5842(4) 0.0596(14) Uani 1 1 d .
H11A H -0.5575 0.2367 -0.6410 0.072 Uiso 1 1 calc R
C12 C -0.3213(8) 0.2793(4) -0.5850(4) 0.0569(14) Uani 1 1 d .
H12A H -0.2924 0.2870 -0.6425 0.068 Uiso 1 1 calc R
C13 C -0.2007(8) 0.2993(4) -0.5014(4) 0.0508(14) Uani 1 1 d .
C14 C -0.2463(6) 0.2856(3) -0.4155(4) 0.0400(10) Uani 1 1 d .
C15 C -0.1275(7) 0.3032(3) -0.3286(4) 0.0438(12) Uani 1 1 d .
C16 C 0.0350(7) 0.3334(4) -0.3276(5) 0.0598(15) Uani 1 1 d .
H16A H 0.1145 0.3449 -0.2711 0.072 Uiso 1 1 calc R
C17 C 0.0765(8) 0.3467(4) -0.4175(5) 0.0660(17) Uani 1 1 d .
H17A H 0.1845 0.3678 -0.4186 0.079 Uiso 1 1 calc R
C18 C -0.0359(8) 0.3293(4) -0.4997(5) 0.0598(15) Uani 1 1 d .
H18A H -0.0036 0.3375 -0.5562 0.072 Uiso 1 1 calc R
C19 C 0.1021(8) 0.1262(6) -0.0022(5) 0.084(2) Uani 1 1 d .
H19A H 0.0839 0.1399 -0.0660 0.101 Uiso 1 1 calc R
C20 C 0.2205(6) 0.1016(4) 0.1443(4) 0.0483(12) Uani 1 1 d .
H20A H 0.3022 0.0983 0.2014 0.058 Uiso 1 1 calc R
C21 C 0.0558(7) 0.0763(4) 0.1302(4) 0.0517(13) Uani 1 1 d .
C22 C -0.0388(7) 0.0425(4) 0.1994(4) 0.0501(12) Uani 1 1 d .
H22A H 0.0416 0.0124 0.2495 0.060 Uiso 1 1 calc R
H22B H -0.1236 0.0007 0.1678 0.060 Uiso 1 1 calc R
C23 C -0.1283(6) 0.1123(3) 0.2427(3) 0.0420(11) Uani 1 1 d .
H23A H -0.0489 0.1614 0.2553 0.050 Uiso 1 1 calc R
C24 C -0.2935(6) 0.1465(3) 0.1774(3) 0.0447(11) Uani 1 1 d .
C25 C -0.0273(6) 0.1052(4) 0.4158(4) 0.0471(12) Uani 1 1 d .
C26 C -0.3085(6) 0.0413(3) 0.3362(3) 0.0395(10) Uani 1 1 d .
C27 C -0.3472(6) 0.0318(3) 0.4298(3) 0.0389(10) Uani 1 1 d .
C28 C -0.5066(7) 0.0010(3) 0.4358(4) 0.0489(12) Uani 1 1 d .
H28A H -0.5873 -0.0148 0.3812 0.059 Uiso 1 1 calc R
C29 C -0.5452(8) -0.0063(4) 0.5224(5) 0.0624(16) Uani 1 1 d .
H29A H -0.6541 -0.0244 0.5259 0.075 Uiso 1 1 calc R
C30 C -0.4258(8) 0.0128(4) 0.6029(5) 0.0611(15) Uani 1 1 d .
H30A H -0.4535 0.0057 0.6608 0.073 Uiso 1 1 calc R
C31 C -0.2606(7) 0.0431(3) 0.6010(4) 0.0470(12) Uani 1 1 d .
C32 C -0.1338(9) 0.0639(4) 0.6829(4) 0.0573(15) Uani 1 1 d .
H32A H -0.1562 0.0568 0.7421 0.069 Uiso 1 1 calc R
C33 C 0.0213(9) 0.0942(4) 0.6755(4) 0.0623(15) Uani 1 1 d .
H33A H 0.1041 0.1077 0.7301 0.075 Uiso 1 1 calc R
C34 C 0.0595(7) 0.1058(4) 0.5876(4) 0.0531(13) Uani 1 1 d .
H34A H 0.1669 0.1259 0.5838 0.064 Uiso 1 1 calc R
C35 C -0.0637(6) 0.0870(3) 0.5069(4) 0.0426(11) Uani 1 1 d .
C36 C -0.2217(7) 0.0540(3) 0.5125(3) 0.0401(11) Uani 1 1 d .
O9 O -0.002(3) 0.3689(11) 0.1706(19) 0.271(16) Uani 0.50 1 d P
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_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O1 96.39(15) . .
O5 Co1 N4 117.14(17) . 1_455
O1 Co1 N4 99.52(17) . 1_455
O5 Co1 N1 113.90(18) . .
O1 Co1 N1 104.66(17) . .
N4 Co1 N1 119.7(2) 1_455 .
C6 O1 Co1 120.4(3) . .
C24 O5 Co1 102.4(3) . .
C1 N1 C3 106.9(5) . .
C1 N1 Co1 129.0(4) . .
C3 N1 Co1 123.9(4) . .
C1 N2 C2 107.8(6) . .
C1 N2 H2A 126.1 . .
C2 N2 H2A 126.1 . .
C7 N3 C8 124.1(4) . .
C7 N3 C5 119.2(4) . .
C8 N3 C5 116.7(4) . .
C19 N4 C20 105.5(5) . .
C19 N4 Co1 125.2(4) . 1_655
C20 N4 Co1 129.3(3) . 1_655
C19 N5 C21 109.1(5) . .
C19 N5 H5A 125.5 . .
C21 N5 H5A 125.5 . .
C26 N6 C25 124.1(4) . .
C26 N6 C23 118.6(4) . .
C25 N6 C23 117.2(4) . .
N2 C1 N1 111.0(6) . .
N2 C1 H1A 124.5 . .
N1 C1 H1A 124.5 . .
C3 C2 N2 106.4(6) . .
C3 C2 H2B 126.8 . .
N2 C2 H2B 126.8 . .
C2 C3 N1 107.8(5) . .
C2 C3 C4 128.2(5) . .
N1 C3 C4 124.1(5) . .
C3 C4 C5 114.8(4) . .
C3 C4 H4B 108.6 . .
C5 C4 H4B 108.6 . .
C3 C4 H4C 108.6 . .
C5 C4 H4C 108.6 . .
H4B C4 H4C 107.6 . .
N3 C5 C4 112.2(4) . .
N3 C5 C6 110.3(4) . .
C4 C5 C6 113.9(4) . .
N3 C5 H5B 106.7 . .
C4 C5 H5B 106.7 . .
C6 C5 H5B 106.7 . .
O2 C6 O1 124.4(5) . .
O2 C6 C5 118.9(5) . .
O1 C6 C5 116.4(5) . .
O4 C7 N3 121.0(5) . .
O4 C7 C15 121.9(5) . .
N3 C7 C15 117.0(4) . .
O3 C8 N3 117.8(4) . .
O3 C8 C9 123.8(4) . .
N3 C8 C9 118.3(4) . .
C10 C9 C14 120.3(5) . .
C10 C9 C8 120.2(4) . .
C14 C9 C8 119.4(4) . .
C9 C10 C11 119.3(5) . .
C9 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C12 C11 C10 121.1(5) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 121.5(5) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C18 C13 C12 123.0(6) . .
C18 C13 C14 118.9(6) . .
C12 C13 C14 118.1(5) . .
C13 C14 C15 120.4(5) . .
C13 C14 C9 119.6(5) . .
C15 C14 C9 120.0(4) . .
C16 C15 C14 120.4(5) . .
C16 C15 C7 118.7(5) . .
C14 C15 C7 120.9(4) . .
C15 C16 C17 117.4(6) . .
C15 C16 H16A 121.3 . .
C17 C16 H16A 121.3 . .
C18 C17 C16 122.0(5) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C13 120.9(6) . .
C17 C18 H18A 119.5 . .
C13 C18 H18A 119.5 . .
N4 C19 N5 110.2(6) . .
N4 C19 H19A 124.9 . .
N5 C19 H19A 124.9 . .
C21 C20 N4 109.5(4) . .
C21 C20 H20A 125.3 . .
N4 C20 H20A 125.3 . .
C20 C21 N5 105.6(5) . .
C20 C21 C22 129.6(5) . .
N5 C21 C22 124.5(5) . .
C21 C22 C23 113.6(5) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
N6 C23 C22 112.9(4) . .
N6 C23 C24 110.6(4) . .
C22 C23 C24 114.4(4) . .
N6 C23 H23A 106.1 . .
C22 C23 H23A 106.1 . .
C24 C23 H23A 106.1 . .
O6 C24 O5 121.3(5) . .
O6 C24 C23 122.2(4) . .
O5 C24 C23 116.5(5) . .
O8 C25 N6 118.6(5) . .
O8 C25 C35 124.3(5) . .
N6 C25 C35 117.0(4) . .
O7 C26 N6 119.4(4) . .
O7 C26 C27 124.8(4) . .
N6 C26 C27 115.8(4) . .
C28 C27 C36 120.5(5) . .
C28 C27 C26 119.5(5) . .
C36 C27 C26 120.0(4) . .
C29 C28 C27 120.0(5) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C28 120.5(5) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 121.8(5) . .
C29 C30 H30A 119.1 . .
C31 C30 H30A 119.1 . .
C32 C31 C36 118.4(5) . .
C32 C31 C30 123.4(5) . .
C36 C31 C30 118.2(5) . .
C33 C32 C31 120.0(6) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 121.6(6) . .
C32 C33 H33A 119.2 . .
C34 C33 H33A 119.2 . .
C35 C34 C33 119.1(5) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 120.5(5) . .
C34 C35 C25 118.7(5) . .
C36 C35 C25 120.8(4) . .
C35 C36 C31 120.3(5) . .
C35 C36 C27 120.8(4) . .
C31 C36 C27 118.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.965(4) .
Co1 O1 1.990(3) .
Co1 N4 1.991(4) 1_455
Co1 N1 1.992(5) .
O1 C6 1.272(6) .
O2 C6 1.216(7) .
O3 C8 1.219(6) .
O4 C7 1.211(6) .
O5 C24 1.272(6) .
O6 C24 1.232(6) .
O7 C26 1.227(6) .
O8 C25 1.221(6) .
N1 C1 1.314(7) .
N1 C3 1.390(7) .
N2 C1 1.291(9) .
N2 C2 1.402(9) .
N2 H2A 0.8600 .
N3 C7 1.390(7) .
N3 C8 1.412(6) .
N3 C5 1.459(6) .
N4 C19 1.312(8) .
N4 C20 1.394(6) .
N4 Co1 1.991(4) 1_655
N5 C19 1.340(8) .
N5 C21 1.352(7) .
N5 H5A 0.8600 .
N6 C26 1.399(6) .
N6 C25 1.412(6) .
N6 C23 1.474(6) .
C1 H1A 0.9300 .
C2 C3 1.326(8) .
C2 H2B 0.9300 .
C3 C4 1.486(7) .
C4 C5 1.518(7) .
C4 H4B 0.9700 .
C4 H4C 0.9700 .
C5 C6 1.554(8) .
C5 H5B 0.9800 .
C7 C15 1.479(8) .
C8 C9 1.467(7) .
C9 C10 1.367(7) .
C9 C14 1.427(7) .
C10 C11 1.396(8) .
C10 H10A 0.9300 .
C11 C12 1.359(9) .
C11 H11A 0.9300 .
C12 C13 1.397(8) .
C12 H12A 0.9300 .
C13 C18 1.396(8) .
C13 C14 1.404(7) .
C14 C15 1.418(8) .
C15 C16 1.382(7) .
C16 C17 1.444(9) .
C16 H16A 0.9300 .
C17 C18 1.343(9) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C21 1.346(7) .
C20 H20A 0.9300 .
C21 C22 1.496(7) .
C22 C23 1.515(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.529(7) .
C23 H23A 0.9800 .
C25 C35 1.455(7) .
C26 C27 1.479(7) .
C27 C28 1.388(7) .
C27 C36 1.416(7) .
C28 C29 1.377(8) .
C28 H28A 0.9300 .
C29 C30 1.357(9) .
C29 H29A 0.9300 .
C30 C31 1.413(8) .
C30 H30A 0.9300 .
C31 C32 1.409(8) .
C31 C36 1.409(7) .
C32 C33 1.359(9) .
C32 H32A 0.9300 .
C33 C34 1.399(8) .
C33 H33A 0.9300 .
C34 C35 1.374(7) .
C34 H34A 0.9300 .
C35 C36 1.387(7) .
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
O5 Co1 O1 C6 -55.2(4) .
N4 Co1 O1 C6 -174.2(4) 1_455
N1 Co1 O1 C6 61.6(4) .
O1 Co1 O5 C24 -178.7(3) .
N4 Co1 O5 C24 -74.5(3) 1_455
N1 Co1 O5 C24 72.2(3) .
O5 Co1 N1 C1 -80.4(7) .
O1 Co1 N1 C1 175.6(7) .
N4 Co1 N1 C1 65.4(7) 1_455
O5 Co1 N1 C3 105.9(5) .
O1 Co1 N1 C3 1.9(5) .
N4 Co1 N1 C3 -108.3(5) 1_455
C2 N2 C1 N1 -1.4(11) .
C3 N1 C1 N2 -0.8(10) .
Co1 N1 C1 N2 -175.3(6) .
C1 N2 C2 C3 3.1(10) .
N2 C2 C3 N1 -3.5(8) .
N2 C2 C3 C4 176.9(6) .
C1 N1 C3 C2 2.7(8) .
Co1 N1 C3 C2 177.6(5) .
C1 N1 C3 C4 -177.7(6) .
Co1 N1 C3 C4 -2.8(8) .
C2 C3 C4 C5 120.4(7) .
N1 C3 C4 C5 -59.1(7) .
C7 N3 C5 C4 113.0(5) .
C8 N3 C5 C4 -65.1(6) .
C7 N3 C5 C6 -118.9(5) .
C8 N3 C5 C6 63.1(5) .
C3 C4 C5 N3 -137.9(5) .
C3 C4 C5 C6 96.0(5) .
Co1 O1 C6 O2 111.3(6) .
Co1 O1 C6 C5 -62.4(5) .
N3 C5 C6 O2 38.5(7) .
C4 C5 C6 O2 165.7(5) .
N3 C5 C6 O1 -147.4(4) .
C4 C5 C6 O1 -20.3(6) .
C8 N3 C7 O4 -175.1(6) .
C5 N3 C7 O4 7.0(8) .
C8 N3 C7 C15 2.3(8) .
C5 N3 C7 C15 -175.6(5) .
C7 N3 C8 O3 178.0(5) .
C5 N3 C8 O3 -4.1(7) .
C7 N3 C8 C9 -4.5(8) .
C5 N3 C8 C9 173.4(4) .
O3 C8 C9 C10 -1.1(8) .
N3 C8 C9 C10 -178.5(5) .
O3 C8 C9 C14 -178.7(5) .
N3 C8 C9 C14 4.0(7) .
C14 C9 C10 C11 -0.5(8) .
C8 C9 C10 C11 -178.0(5) .
C9 C10 C11 C12 0.4(9) .
C10 C11 C12 C13 -0.7(10) .
C11 C12 C13 C18 178.9(6) .
C11 C12 C13 C14 1.1(9) .
C18 C13 C14 C15 0.8(8) .
C12 C13 C14 C15 178.7(5) .
C18 C13 C14 C9 -179.1(5) .
C12 C13 C14 C9 -1.2(8) .
C10 C9 C14 C13 0.9(8) .
C8 C9 C14 C13 178.5(5) .
C10 C9 C14 C15 -179.0(5) .
C8 C9 C14 C15 -1.5(7) .
C13 C14 C15 C16 -0.4(8) .
C9 C14 C15 C16 179.5(5) .
C13 C14 C15 C7 179.3(5) .
C9 C14 C15 C7 -0.8(8) .
O4 C7 C15 C16 -2.5(9) .
N3 C7 C15 C16 -179.8(5) .
O4 C7 C15 C14 177.8(6) .
N3 C7 C15 C14 0.5(8) .
C14 C15 C16 C17 0.4(8) .
C7 C15 C16 C17 -179.3(5) .
C15 C16 C17 C18 -1.0(9) .
C16 C17 C18 C13 1.4(10) .
C12 C13 C18 C17 -179.1(6) .
C14 C13 C18 C17 -1.3(9) .
C20 N4 C19 N5 3.3(9) .
Co1 N4 C19 N5 -174.4(6) 1_655
C21 N5 C19 N4 -5.3(11) .
C19 N4 C20 C21 -0.2(8) .
Co1 N4 C20 C21 177.4(4) 1_655
N4 C20 C21 N5 -2.9(7) .
N4 C20 C21 C22 -176.5(6) .
C19 N5 C21 C20 4.9(9) .
C19 N5 C21 C22 178.9(7) .
C20 C21 C22 C23 91.7(7) .
N5 C21 C22 C23 -80.7(8) .
C26 N6 C23 C22 -86.9(5) .
C25 N6 C23 C22 88.6(6) .
C26 N6 C23 C24 42.7(6) .
C25 N6 C23 C24 -141.8(4) .
C21 C22 C23 N6 -156.4(4) .
C21 C22 C23 C24 76.0(6) .
Co1 O5 C24 O6 -0.8(6) .
Co1 O5 C24 C23 -178.8(3) .
N6 C23 C24 O6 40.5(7) .
C22 C23 C24 O6 169.3(5) .
N6 C23 C24 O5 -141.5(4) .
C22 C23 C24 O5 -12.7(6) .
C26 N6 C25 O8 174.1(5) .
C23 N6 C25 O8 -1.1(8) .
C26 N6 C25 C35 -10.0(7) .
C23 N6 C25 C35 174.8(4) .
C25 N6 C26 O7 -165.0(5) .
C23 N6 C26 O7 10.2(7) .
C25 N6 C26 C27 15.6(7) .
C23 N6 C26 C27 -169.2(4) .
O7 C26 C27 C28 -10.4(7) .
N6 C26 C27 C28 168.9(4) .
O7 C26 C27 C36 169.4(5) .
N6 C26 C27 C36 -11.3(6) .
C36 C27 C28 C29 1.6(8) .
C26 C27 C28 C29 -178.6(5) .
C27 C28 C29 C30 -3.0(9) .
C28 C29 C30 C31 2.0(10) .
C29 C30 C31 C32 179.7(6) .
C29 C30 C31 C36 0.5(9) .
C36 C31 C32 C33 0.4(9) .
C30 C31 C32 C33 -178.8(6) .
C31 C32 C33 C34 0.1(10) .
C32 C33 C34 C35 0.8(10) .
C33 C34 C35 C36 -2.3(8) .
C33 C34 C35 C25 175.6(5) .
O8 C25 C35 C34 -2.9(9) .
N6 C25 C35 C34 -178.5(5) .
O8 C25 C35 C36 175.0(6) .
N6 C25 C35 C36 -0.6(7) .
C34 C35 C36 C31 2.9(8) .
C25 C35 C36 C31 -175.0(5) .
C34 C35 C36 C27 -177.9(5) .
C25 C35 C36 C27 4.2(7) .
C32 C31 C36 C35 -1.9(8) .
C30 C31 C36 C35 177.3(5) .
C32 C31 C36 C27 178.9(5) .
C30 C31 C36 C27 -1.9(7) .
C28 C27 C36 C35 -178.3(5) .
C26 C27 C36 C35 1.9(7) .
C28 C27 C36 C31 0.9(7) .
C26 C27 C36 C31 -178.9(4) .
