#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210984.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_7210984
loop_
_publ_author_name
'Luo, Li'
'Lv, Gao-Chao'
'Wang, Peng'
'Liu, Qing'
'Chen, Kai'
'Sun, Wei-Yin'
_publ_section_title
;
 pH-Dependent cobalt(ii) frameworks with mixed
 3,3′,5,5′-tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 1,3,5-benzenetricarboxylate ligands: synthesis, structure and sorption
 property
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9537
_journal_paper_doi               10.1039/c3ce41056k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C66 H42 Co3 N16 O12, 4(H2O) '
_chemical_formula_sum            'C66 H50 Co3 N16 O16'
_chemical_formula_weight         1500.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.882(3)
_cell_length_b                   13.2793(16)
_cell_length_c                   18.463(2)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.68
_cell_volume                     6530.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16435
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0848P)²+5.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4724
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41056k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6530.2(14)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7210984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.216952(16) 0.46000(4) 1.03570(3) 0.02934(17) Uani 1 1 d . . .
Co2 Co 0.5000 0.11416(5) 1.2500 0.0356(2) Uani 1 2 d SU . .
O1 O 0.27051(9) 0.3838(2) 1.10704(15) 0.0430(7) Uani 1 1 d . . .
O2 O 0.21600(11) 0.3885(2) 1.17211(17) 0.0590(8) Uani 1 1 d . . .
O3 O 0.43852(10) 0.2275(2) 1.21786(18) 0.0536(8) Uani 1 1 d . . .
O4 O 0.44517(12) 0.1167(2) 1.30594(17) 0.0623(9) Uani 1 1 d U . .
O5 O 0.31843(11) 0.0727(2) 1.43481(16) 0.0514(8) Uani 1 1 d . . .
O6 O 0.24091(13) 0.1212(3) 1.3792(2) 0.0712(10) Uani 1 1 d . . .
N1 N 0.16122(10) 0.3570(2) 0.99600(17) 0.0351(7) Uani 1 1 d . . .
N2 N 0.08926(10) 0.2830(2) 0.98606(18) 0.0369(7) Uani 1 1 d . . .
N3 N -0.04312(11) 0.3900(3) 1.08671(19) 0.0446(8) Uani 1 1 d . . .
N4 N -0.03912(12) 0.5093(3) 1.17035(19) 0.0434(8) Uani 1 1 d . . .
N5 N -0.20040(10) 0.0029(2) 0.88416(16) 0.0327(7) Uani 1 1 d . . .
N6 N -0.25389(10) -0.0203(2) 0.94911(17) 0.0332(7) Uani 1 1 d . . .
N7 N -0.09302(12) -0.0249(2) 0.72022(19) 0.0426(8) Uani 1 1 d . . .
N8 N -0.0900(14) -0.1139(11) 0.6222(13) 0.113(8) Uani 0.494(9) 1 d P A 1
N8' N -0.1038(7) -0.0584(19) 0.6019(6) 0.073(4) Uani 0.506(9) 1 d P A 2
C1 C 0.42043(15) 0.1841(3) 1.2636(2) 0.0427(9) Uani 1 1 d . . .
C2 C 0.36936(14) 0.2079(3) 1.2688(2) 0.0370(9) Uani 1 1 d . . .
C3 C 0.35234(14) 0.1621(3) 1.3244(2) 0.0401(9) Uani 1 1 d . . .
H3 H 0.3734 0.1186 1.3589 0.048 Uiso 1 1 calc R . .
C4 C 0.30476(14) 0.1804(3) 1.3290(2) 0.0386(9) Uani 1 1 d . . .
C5 C 0.28603(17) 0.1233(3) 1.3851(2) 0.0462(10) Uani 1 1 d . . .
C6 C 0.27366(14) 0.2465(3) 1.2773(2) 0.0397(9) Uani 1 1 d . . .
H6 H 0.2417 0.2602 1.2805 0.048 Uiso 1 1 calc R . .
C7 C 0.28969(14) 0.2916(3) 1.2215(2) 0.0368(9) Uani 1 1 d . . .
C8 C 0.33761(13) 0.2719(3) 1.2176(2) 0.0359(8) Uani 1 1 d . . .
H8 H 0.3486 0.3022 1.1799 0.043 Uiso 1 1 calc R . .
C9 C 0.25564(15) 0.3588(3) 1.1641(2) 0.0410(9) Uani 1 1 d . . .
C10 C 0.16474(14) 0.2570(3) 0.9806(3) 0.0482(11) Uani 1 1 d . . .
H10 H 0.1933 0.2257 0.9750 0.058 Uiso 1 1 calc R . .
C11 C 0.12092(14) 0.2106(3) 0.9748(3) 0.0508(11) Uani 1 1 d . . .
H11 H 0.1137 0.1427 0.9650 0.061 Uiso 1 1 calc R . .
C12 C 0.11531(13) 0.3697(3) 0.9982(2) 0.0385(9) Uani 1 1 d . . .
H12 H 0.1022 0.4313 1.0072 0.046 Uiso 1 1 calc R . .
C13 C 0.03844(13) 0.2720(3) 0.9872(2) 0.0368(9) Uani 1 1 d . . .
C14 C 0.00704(13) 0.2012(3) 0.9428(2) 0.0370(9) Uani 1 1 d . . .
H14 H 0.0188 0.1591 0.9115 0.044 Uiso 1 1 calc R . .
C15 C -0.04228(13) 0.1928(3) 0.9448(2) 0.0338(8) Uani 1 1 d . . .
C16 C -0.05937(13) 0.2583(3) 0.9905(2) 0.0368(9) Uani 1 1 d . . .
H16 H -0.0928 0.2561 0.9902 0.044 Uiso 1 1 calc R . .
C17 C -0.02685(14) 0.3267(3) 1.0364(2) 0.0395(9) Uani 1 1 d . . .
C18 C 0.02255(14) 0.3327(3) 1.0365(2) 0.0427(10) Uani 1 1 d . . .
H18 H 0.0447 0.3767 1.0690 0.051 Uiso 1 1 calc R . .
C19 C -0.01862(15) 0.4711(3) 1.1217(2) 0.0453(10) Uani 1 1 d . . .
H19 H 0.0099 0.4974 1.1123 0.054 Uiso 1 1 calc R . .
C20 C -0.07952(17) 0.4495(4) 1.1656(3) 0.0674(15) Uani 1 1 d . . .
H20 H -0.1018 0.4584 1.1939 0.081 Uiso 1 1 calc R . .
C21 C -0.08276(18) 0.3765(4) 1.1150(3) 0.0738(17) Uani 1 1 d . . .
H21 H -0.1071 0.3264 1.1015 0.089 Uiso 1 1 calc R . .
C22 C -0.07702(13) 0.1171(3) 0.8973(2) 0.0321(8) Uani 1 1 d . A .
C23 C -0.06818(13) 0.0762(3) 0.8331(2) 0.0351(8) Uani 1 1 d . . .
H23 H -0.0392 0.0934 0.8209 0.042 Uiso 1 1 calc R A .
C24 C -0.10196(14) 0.0106(3) 0.7878(2) 0.0363(9) Uani 1 1 d . A .
C25 C -0.14606(14) -0.0158(3) 0.8035(2) 0.0368(9) Uani 1 1 d . . .
H25 H -0.1690 -0.0597 0.7722 0.044 Uiso 1 1 calc R A .
C26 C -0.15468(13) 0.0254(3) 0.8672(2) 0.0319(8) Uani 1 1 d . A .
C27 C -0.12121(13) 0.0911(3) 0.9131(2) 0.0331(8) Uani 1 1 d . . .
H27 H -0.1282 0.1186 0.9553 0.040 Uiso 1 1 calc R A .
C28 C -0.24554(15) -0.0201(4) 0.8330(2) 0.0537(12) Uani 1 1 d . . .
H28 H -0.2526 -0.0250 0.7807 0.064 Uiso 1 1 calc R . .
C29 C -0.27775(15) -0.0344(3) 0.8739(2) 0.0510(11) Uani 1 1 d . . .
H29 H -0.3114 -0.0513 0.8537 0.061 Uiso 1 1 calc R . .
C30 C -0.20726(13) 0.0029(3) 0.9525(2) 0.0350(8) Uani 1 1 d . . .
H30 H -0.1822 0.0175 0.9972 0.042 Uiso 1 1 calc R . .
C31 C -0.0757(3) 0.0340(7) 0.6712(5) 0.046(3) Uani 0.494(9) 1 d P A 1
H31 H -0.0673 0.1018 0.6785 0.056 Uiso 0.494(9) 1 calc PR A 1
C32 C -0.0731(9) -0.0191(12) 0.6140(9) 0.054(3) Uani 0.494(9) 1 d P A 1
H32 H -0.0617 0.0030 0.5742 0.065 Uiso 0.494(9) 1 calc PR A 1
C33 C -0.1036(6) -0.1123(10) 0.6862(8) 0.102(6) Uani 0.494(9) 1 d P A 1
H33 H -0.1185 -0.1658 0.7040 0.122 Uiso 0.494(9) 1 calc PR A 1
C31' C -0.0452(3) -0.0520(8) 0.7143(5) 0.062(3) Uani 0.506(9) 1 d P A 2
H31' H -0.0148 -0.0566 0.7525 0.074 Uiso 0.506(9) 1 calc PR A 2
C32' C -0.0552(5) -0.070(2) 0.6368(9) 0.059(3) Uani 0.506(9) 1 d P A 2
H32' H -0.0313 -0.0872 0.6131 0.071 Uiso 0.506(9) 1 calc PR A 2
C33' C -0.1239(3) -0.0331(9) 0.6543(5) 0.058(3) Uani 0.506(9) 1 d P A 2
H33' H -0.1582 -0.0220 0.6444 0.070 Uiso 0.506(9) 1 calc PR A 2
O1W O 0.1876(3) 0.2438(7) 0.4565(7) 0.305(7) Uani 1 1 d . . .
O2W O 0.1176(2) 0.4018(7) 0.1769(4) 0.207(4) 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'
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
O1 Co1 O5 123.76(12) . 4_557
O1 Co1 N6 101.23(12) . 3
O5 Co1 N6 118.48(13) 4_557 3
O1 Co1 N1 104.13(12) . .
O5 Co1 N1 102.72(13) 4_557 .
N6 Co1 N1 104.21(12) 3 .
O4 Co2 O4 178.13(18) . 2_657
O4 Co2 N4 93.04(13) . 3_545
O4 Co2 N4 88.21(12) 2_657 3_545
O4 Co2 N4 88.21(12) . 4_547
O4 Co2 N4 93.04(13) 2_657 4_547
N4 Co2 N4 96.1(2) 3_545 4_547
O4 Co2 O3 60.06(11) . .
O4 Co2 O3 118.49(13) 2_657 .
N4 Co2 O3 93.60(12) 3_545 .
N4 Co2 O3 147.26(12) 4_547 .
O4 Co2 O3 118.49(13) . 2_657
O4 Co2 O3 60.06(11) 2_657 2_657
N4 Co2 O3 147.26(12) 3_545 2_657
N4 Co2 O3 93.60(12) 4_547 2_657
O3 Co2 O3 94.88(16) . 2_657
O4 Co2 C1 148.42(14) . 2_657
O4 Co2 C1 30.22(12) 2_657 2_657
N4 Co2 C1 118.36(13) 3_545 2_657
N4 Co2 C1 91.38(13) 4_547 2_657
O3 Co2 C1 111.13(13) . 2_657
O3 Co2 C1 30.03(11) 2_657 2_657
C9 O1 Co1 108.6(2) . .
C1 O3 Co2 86.6(2) . .
C1 O4 Co2 92.9(3) . .
C5 O5 Co1 107.2(3) . 4_547
C12 N1 C10 105.3(3) . .
C12 N1 Co1 123.5(3) . .
C10 N1 Co1 129.3(2) . .
C12 N2 C11 106.7(3) . .
C12 N2 C13 125.0(3) . .
C11 N2 C13 128.3(3) . .
C19 N3 C21 106.1(3) . .
C19 N3 C17 125.2(3) . .
C21 N3 C17 128.5(3) . .
C19 N4 C20 104.7(3) . .
C19 N4 Co2 120.1(3) . 3_455
C20 N4 Co2 133.3(3) . 3_455
C30 N5 C28 107.1(3) . .
C30 N5 C26 126.5(3) . .
C28 N5 C26 126.4(3) . .
C30 N6 C29 104.9(3) . .
C30 N6 Co1 128.0(2) . 3_445
C29 N6 Co1 127.0(2) . 3_445
C33' N7 C33 58.1(8) . .
C33' N7 C31 72.0(6) . .
C33 N7 C31 105.1(7) . .
C33' N7 C31' 107.0(6) . .
C33 N7 C31' 79.8(8) . .
C31 N7 C31' 64.9(6) . .
C33' N7 C24 128.6(5) . .
C33 N7 C24 129.8(6) . .
C31 N7 C24 124.7(5) . .
C31' N7 C24 124.4(5) . .
C33 N8 C32 106.2(12) . .
C33' N8' C32' 105.7(10) . .
O3 C1 O4 119.7(4) . .
O3 C1 C2 122.2(4) . .
O4 C1 C2 118.1(4) . .
C8 C2 C3 119.0(3) . .
C8 C2 C1 121.2(3) . .
C3 C2 C1 119.8(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C6 118.9(3) . .
C3 C4 C5 119.6(4) . .
C6 C4 C5 121.3(4) . .
O6 C5 O5 122.8(4) . .
O6 C5 C4 120.4(4) . .
O5 C5 C4 116.6(4) . .
C7 C6 C4 120.9(3) . .
C7 C6 H6 119.6 . .
C4 C6 H6 119.6 . .
C6 C7 C8 119.3(3) . .
C6 C7 C9 120.9(3) . .
C8 C7 C9 119.8(3) . .
C2 C8 C7 121.0(3) . .
C2 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
O2 C9 O1 122.5(4) . .
O2 C9 C7 121.0(4) . .
O1 C9 C7 116.5(3) . .
C11 C10 N1 110.0(3) . .
C11 C10 H10 125.0 . .
N1 C10 H10 125.0 . .
C10 C11 N2 106.2(3) . .
C10 C11 H11 126.9 . .
N2 C11 H11 126.9 . .
N1 C12 N2 111.7(3) . .
N1 C12 H12 124.1 . .
N2 C12 H12 124.1 . .
C14 C13 C18 121.3(3) . .
C14 C13 N2 121.2(3) . .
C18 C13 N2 117.5(3) . .
C13 C14 C15 119.8(3) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 119.0(3) . .
C16 C15 C22 120.0(3) . .
C14 C15 C22 121.0(3) . .
C17 C16 C15 120.2(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 120.9(3) . .
C18 C17 N3 118.4(3) . .
C16 C17 N3 120.7(3) . .
C17 C18 C13 118.7(3) . .
C17 C18 H18 120.7 . .
C13 C18 H18 120.7 . .
N4 C19 N3 112.4(4) . .
N4 C19 H19 123.8 . .
N3 C19 H19 123.8 . .
C21 C20 N4 110.7(4) . .
C21 C20 H20 124.7 . .
N4 C20 H20 124.7 . .
C20 C21 N3 106.2(4) . .
C20 C21 H21 126.9 . .
N3 C21 H21 126.9 . .
C23 C22 C27 118.2(3) . .
C23 C22 C15 121.2(3) . .
C27 C22 C15 120.4(3) . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.6(3) . .
C23 C24 N7 118.6(3) . .
C25 C24 N7 119.6(3) . .
C26 C25 C24 117.7(3) . .
C26 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C27 C26 C25 121.4(3) . .
C27 C26 N5 119.0(3) . .
C25 C26 N5 119.6(3) . .
C26 C27 C22 120.7(3) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
C29 C28 N5 106.0(4) . .
C29 C28 H28 127.0 . .
N5 C28 H28 127.0 . .
C28 C29 N6 110.3(3) . .
C28 C29 H29 124.9 . .
N6 C29 H29 124.9 . .
N6 C30 N5 111.8(3) . .
N6 C30 H30 124.1 . .
N5 C30 H30 124.1 . .
C32 C31 N7 109.9(9) . .
C32 C31 H31 125.0 . .
N7 C31 H31 125.0 . .
C31 C32 N8 107.9(11) . .
C31 C32 H32 126.1 . .
N8 C32 H32 126.1 . .
N7 C33 N8 110.7(11) . .
N7 C33 H33 124.7 . .
N8 C33 H33 124.7 . .
C32' C31' N7 102.4(8) . .
C32' C31' H31' 128.8 . .
N7 C31' H31' 128.8 . .
N8' C32' C31' 110.3(10) . .
N8' C32' H32' 124.9 . .
C31' C32' H32' 124.9 . .
N7 C33' N8' 114.6(10) . .
N7 C33' H33' 122.7 . .
N8' C33' H33' 122.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.956(2) .
Co1 O5 1.956(3) 4_557
Co1 N6 2.013(3) 3
Co1 N1 2.037(3) .
Co2 O4 2.083(3) .
Co2 O4 2.083(3) 2_657
Co2 N4 2.084(3) 3_545
Co2 N4 2.084(3) 4_547
Co2 O3 2.226(3) .
Co2 O3 2.226(3) 2_657
Co2 C1 2.485(4) 2_657
O1 C9 1.284(5) .
O2 C9 1.223(5) .
O3 C1 1.246(5) .
O4 C1 1.252(5) .
O5 C5 1.273(5) .
O5 Co1 1.956(3) 4_547
O6 C5 1.230(5) .
N1 C12 1.304(4) .
N1 C10 1.367(5) .
N2 C12 1.344(5) .
N2 C11 1.363(5) .
N2 C13 1.431(4) .
N3 C19 1.336(5) .
N3 C21 1.366(5) .
N3 C17 1.422(5) .
N4 C19 1.301(5) .
N4 C20 1.360(5) .
N4 Co2 2.084(3) 3_455
N5 C30 1.331(4) .
N5 C28 1.366(5) .
N5 C26 1.431(4) .
N6 C30 1.319(4) .
N6 C29 1.364(5) .
N6 Co1 2.013(3) 3_445
N7 C33' 1.271(9) .
N7 C33 1.310(11) .
N7 C31 1.387(9) .
N7 C31' 1.416(9) .
N7 C24 1.424(5) .
N8 C33 1.345(17) .
N8 C32 1.37(3) .
N8' C33' 1.299(15) .
N8' C32' 1.33(2) .
C1 C2 1.490(5) .
C2 C8 1.380(5) .
C2 C3 1.391(5) .
C3 C4 1.376(5) .
C3 H3 0.9300 .
C4 C6 1.395(5) .
C4 C5 1.496(5) .
C6 C7 1.376(5) .
C6 H6 0.9300 .
C7 C8 1.384(5) .
C7 C9 1.492(5) .
C8 H8 0.9300 .
C10 C11 1.344(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.378(5) .
C13 C18 1.382(5) .
C14 C15 1.391(5) .
C14 H14 0.9300 .
C15 C16 1.391(5) .
C15 C22 1.489(5) .
C16 C17 1.382(5) .
C16 H16 0.9300 .
C17 C18 1.379(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.332(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.390(5) .
C22 C27 1.391(5) .
C23 C24 1.370(5) .
C23 H23 0.9300 .
C24 C25 1.389(5) .
C25 C26 1.380(5) .
C25 H25 0.9300 .
C26 C27 1.373(5) .
C27 H27 0.9300 .
C28 C29 1.346(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.291(14) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C31' C32' 1.395(15) .
C31' H31' 0.9300 .
C32' H32' 0.9300 .
C33' H33' 0.9300 .
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 C9 48.8(3) 4_557
N6 Co1 O1 C9 -175.3(3) 3
N1 Co1 O1 C9 -67.4(3) .
O4 Co2 O3 C1 -4.9(2) .
O4 Co2 O3 C1 176.4(2) 2_657
N4 Co2 O3 C1 86.5(3) 3_545
N4 Co2 O3 C1 -20.7(4) 4_547
O3 Co2 O3 C1 -125.1(3) 2_657
C1 Co2 O3 C1 -151.2(2) 2_657
O4 Co2 O4 C1 44.4(3) 2_657
N4 Co2 O4 C1 -87.5(3) 3_545
N4 Co2 O4 C1 176.4(3) 4_547
O3 Co2 O4 C1 4.9(2) .
O3 Co2 O4 C1 83.3(3) 2_657
C1 Co2 O4 C1 86.7(4) 2_657
O1 Co1 N1 C12 125.8(3) .
O5 Co1 N1 C12 -4.4(3) 4_557
N6 Co1 N1 C12 -128.5(3) 3
O1 Co1 N1 C10 -36.4(4) .
O5 Co1 N1 C10 -166.5(4) 4_557
N6 Co1 N1 C10 69.3(4) 3
Co2 O3 C1 O4 8.2(4) .
Co2 O3 C1 C2 -170.6(3) .
Co2 O4 C1 O3 -8.7(4) .
Co2 O4 C1 C2 170.1(3) .
O3 C1 C2 C8 7.0(6) .
O4 C1 C2 C8 -171.8(4) .
O3 C1 C2 C3 -175.6(4) .
O4 C1 C2 C3 5.7(6) .
C8 C2 C3 C4 -0.4(6) .
C1 C2 C3 C4 -177.9(3) .
C2 C3 C4 C6 -0.5(6) .
C2 C3 C4 C5 174.8(3) .
Co1 O5 C5 O6 23.0(5) 4_547
Co1 O5 C5 C4 -152.2(3) 4_547
C3 C4 C5 O6 -163.7(4) .
C6 C4 C5 O6 11.5(6) .
C3 C4 C5 O5 11.6(5) .
C6 C4 C5 O5 -173.2(4) .
C3 C4 C6 C7 1.2(6) .
C5 C4 C6 C7 -174.0(4) .
C4 C6 C7 C8 -0.9(6) .
C4 C6 C7 C9 177.3(3) .
C3 C2 C8 C7 0.7(6) .
C1 C2 C8 C7 178.2(3) .
C6 C7 C8 C2 -0.1(6) .
C9 C7 C8 C2 -178.3(3) .
Co1 O1 C9 O2 -6.3(5) .
Co1 O1 C9 C7 174.4(3) .
C6 C7 C9 O2 12.1(6) .
C8 C7 C9 O2 -169.8(4) .
C6 C7 C9 O1 -168.6(4) .
C8 C7 C9 O1 9.5(5) .
C12 N1 C10 C11 -0.8(5) .
Co1 N1 C10 C11 163.8(3) .
N1 C10 C11 N2 0.5(5) .
C12 N2 C11 C10 -0.1(5) .
C13 N2 C11 C10 -178.5(4) .
C10 N1 C12 N2 0.8(5) .
Co1 N1 C12 N2 -165.0(3) .
C11 N2 C12 N1 -0.5(5) .
C13 N2 C12 N1 178.1(3) .
C12 N2 C13 C14 149.5(4) .
C11 N2 C13 C14 -32.3(6) .
C12 N2 C13 C18 -32.7(6) .
C11 N2 C13 C18 145.5(4) .
C18 C13 C14 C15 2.7(6) .
N2 C13 C14 C15 -179.6(3) .
C13 C14 C15 C16 1.6(6) .
C13 C14 C15 C22 179.9(3) .
C14 C15 C16 C17 -3.6(6) .
C22 C15 C16 C17 178.1(4) .
C15 C16 C17 C18 1.4(6) .
C15 C16 C17 N3 -176.2(4) .
C19 N3 C17 C18 16.5(6) .
C21 N3 C17 C18 -156.5(5) .
C19 N3 C17 C16 -165.8(4) .
C21 N3 C17 C16 21.2(7) .
C16 C17 C18 C13 2.9(6) .
N3 C17 C18 C13 -179.5(4) .
C14 C13 C18 C17 -4.9(6) .
N2 C13 C18 C17 177.2(4) .
C20 N4 C19 N3 -0.7(5) .
Co2 N4 C19 N3 165.8(3) 3_455
C21 N3 C19 N4 0.8(5) .
C17 N3 C19 N4 -173.5(4) .
C19 N4 C20 C21 0.3(6) .
Co2 N4 C20 C21 -163.5(4) 3_455
N4 C20 C21 N3 0.2(7) .
C19 N3 C21 C20 -0.6(6) .
C17 N3 C21 C20 173.4(5) .
C16 C15 C22 C23 157.0(4) .
C14 C15 C22 C23 -21.3(6) .
C16 C15 C22 C27 -18.3(5) .
C14 C15 C22 C27 163.5(4) .
C27 C22 C23 C24 -1.2(6) .
C15 C22 C23 C24 -176.5(3) .
C22 C23 C24 C25 1.0(6) .
C22 C23 C24 N7 176.3(3) .
C33' N7 C24 C23 -135.5(8) .
C33 N7 C24 C23 146.9(12) .
C31 N7 C24 C23 -41.3(7) .
C31' N7 C24 C23 40.0(7) .
C33' N7 C24 C25 40.0(9) .
C33 N7 C24 C25 -37.7(13) .
C31 N7 C24 C25 134.1(6) .
C31' N7 C24 C25 -144.6(6) .
C23 C24 C25 C26 -0.7(6) .
N7 C24 C25 C26 -176.0(3) .
C24 C25 C26 C27 0.7(6) .
C24 C25 C26 N5 177.9(3) .
C30 N5 C26 C27 -29.6(6) .
C28 N5 C26 C27 148.6(4) .
C30 N5 C26 C25 153.1(4) .
C28 N5 C26 C25 -28.7(6) .
C25 C26 C27 C22 -1.0(6) .
N5 C26 C27 C22 -178.2(3) .
C23 C22 C27 C26 1.2(5) .
C15 C22 C27 C26 176.5(3) .
C30 N5 C28 C29 -0.8(5) .
C26 N5 C28 C29 -179.3(4) .
N5 C28 C29 N6 0.3(5) .
C30 N6 C29 C28 0.3(5) .
Co1 N6 C29 C28 -176.1(3) 3_445
C29 N6 C30 N5 -0.9(5) .
Co1 N6 C30 N5 175.5(2) 3_445
C28 N5 C30 N6 1.1(5) .
C26 N5 C30 N6 179.5(3) .
C33' N7 C31 C32 -52.9(13) .
C33 N7 C31 C32 -4.4(16) .
C31' N7 C31 C32 66.5(13) .
C24 N7 C31 C32 -177.9(12) .
N7 C31 C32 N8 2(3) .
C33 N8 C32 C31 1(4) .
C33' N7 C33 N8 62(2) .
C31 N7 C33 N8 5(2) .
C31' N7 C33 N8 -55(2) .
C24 N7 C33 N8 178.2(18) .
C32 N8 C33 N7 -4(4) .
C33' N7 C31' C32' 2.9(15) .
C33 N7 C31' C32' 54.9(14) .
C31 N7 C31' C32' -57.1(13) .
C24 N7 C31' C32' -173.4(12) .
C33' N8' C32' C31' 1(4) .
N7 C31' C32' N8' -2(3) .
C33 N7 C33' N8' -68.7(16) .
C31 N7 C33' N8' 52.8(15) .
C31' N7 C33' N8' -2.8(17) .
C24 N7 C33' N8' 173.3(14) .
C32' N8' C33' N7 1(3) .
