#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209120.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_7209120
loop_
_publ_author_name
'Zhou, Hong'
'Liu, Guang-Xiang'
'Wang, Xiao-Feng'
'Wang, Yan'
_publ_section_title
;
 Three cobalt(ii) coordination polymers based on V-shaped aromatic
 polycarboxylates and rigid bis(imidazole) ligand: syntheses, crystal
 structures, physical properties and theoretical studies
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1377
_journal_paper_doi               10.1039/c2ce26606g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C43 H29 Co2 N6 O11 S'
_chemical_formula_sum            'C43 H29 Co2 N6 O11 S'
_chemical_formula_weight         955.64
_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                 93.5130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.698(4)
_cell_length_b                   7.2513(6)
_cell_length_c                   21.8865(19)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.46
_cell_volume                     7872.5(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30070
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0510
_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)+(0.0652P)²+14.7423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5210
_reflns_number_total             7325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26606g.txt
_cod_data_source_block           ICA2
_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        7872.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7209120
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
Co1 Co 0.191930(11) 0.50400(7) 0.71604(2) 0.03446(17) Uani 1 1 d .
Co2 Co 0.007330(10) 1.71598(7) 0.53855(3) 0.03279(16) Uani 1 1 d .
N1 N 0.15433(7) 0.3629(5) 0.69584(16) 0.0376(8) Uani 1 1 d .
N2 N 0.12470(7) 0.1339(5) 0.69158(15) 0.0376(8) Uani 1 1 d .
N3 N 0.03132(7) -1.0055(5) 0.82315(16) 0.0406(9) Uani 1 1 d .
N4 N 0.00974(7) -1.1821(5) 0.88474(17) 0.0417(9) Uani 1 1 d .
N5 N 0.19147(7) 0.4328(5) 0.80784(17) 0.0444(9) Uani 1 1 d .
N6 N 0.20145(7) 0.2531(5) 0.88681(16) 0.0447(9) Uani 1 1 d .
O1 O 0.18875(6) 0.6296(4) 0.62983(13) 0.0458(8) Uani 1 1 d .
O2 O 0.17687(6) 0.7941(4) 0.70709(13) 0.0443(7) Uani 1 1 d .
O3 O 0.23050(6) 0.9982(4) 0.68051(14) 0.0449(8) Uani 1 1 d .
O4 O 0.21467(6) 1.2744(4) 0.69939(13) 0.0407(7) Uani 1 1 d .
O5 O 0.03975(5) 0.8897(4) 0.53002(15) 0.0465(8) Uani 1 1 d .
O6 O 0.01677(5) 1.1525(3) 0.52660(13) 0.0342(6) Uani 1 1 d .
O7 O 0.02421(6) 1.5233(4) 0.47412(13) 0.0386(7) Uani 1 1 d .
O8 O 0.03768(5) 1.5247(3) 0.57185(13) 0.0353(6) Uani 1 1 d .
O9 O 0.12813(6) 0.8354(4) 0.44608(14) 0.0439(7) Uani 1 1 d .
O10 O 0.14702(6) 1.1133(5) 0.39880(13) 0.0493(8) Uani 1 1 d .
O1W O 0.22929(7) 0.6393(5) 0.7337(2) 0.0678(11) Uani 1 1 d D
S1 S 0.136203(19) 1.02540(14) 0.45032(4) 0.0327(2) Uani 1 1 d .
C1 C 0.18162(8) 0.7793(6) 0.65245(19) 0.0333(9) Uani 1 1 d .
C2 C 0.17858(7) 0.9398(5) 0.60937(17) 0.0287(8) Uani 1 1 d .
C3 C 0.16110(7) 0.9173(5) 0.55783(17) 0.0304(9) Uani 1 1 d .
H3 H 0.1509 0.8101 0.5527 0.036 Uiso 1 1 calc R
C4 C 0.15896(7) 1.0545(5) 0.51456(17) 0.0294(9) Uani 1 1 d .
C5 C 0.17383(8) 1.2164(5) 0.52108(18) 0.0322(9) Uani 1 1 d .
H5 H 0.1726 1.3069 0.4909 0.039 Uiso 1 1 calc R
C6 C 0.19055(8) 1.2404(5) 0.57332(17) 0.0314(9) Uani 1 1 d .
H6 H 0.2001 1.3498 0.5790 0.038 Uiso 1 1 calc R
C7 C 0.19316(7) 1.1023(5) 0.61752(17) 0.0276(8) Uani 1 1 d .
C8 C 0.21413(8) 1.1256(5) 0.67073(18) 0.0319(9) Uani 1 1 d .
C9 C 0.03798(8) 1.0608(5) 0.52208(19) 0.0312(9) Uani 1 1 d .
C10 C 0.06301(7) 1.1622(5) 0.50498(17) 0.0279(8) Uani 1 1 d .
C11 C 0.08548(7) 1.0632(5) 0.48928(17) 0.0299(9) Uani 1 1 d .
H11 H 0.0855 0.9351 0.4916 0.036 Uiso 1 1 calc R
C12 C 0.10799(7) 1.1550(5) 0.47014(17) 0.0306(9) Uani 1 1 d .
C13 C 0.10844(8) 1.3450(6) 0.4678(2) 0.0398(10) Uani 1 1 d .
H13 H 0.1235 1.4059 0.4548 0.048 Uiso 1 1 calc R
C14 C 0.08657(8) 1.4436(6) 0.4845(2) 0.0412(11) Uani 1 1 d .
H14 H 0.0870 1.5718 0.4837 0.049 Uiso 1 1 calc R
C15 C 0.06360(7) 1.3528(5) 0.50299(18) 0.0305(9) Uani 1 1 d .
C16 C 0.04027(8) 1.4709(5) 0.51828(19) 0.0313(9) Uani 1 1 d .
C17 C 0.14738(9) 0.2061(6) 0.7198(2) 0.0422(11) Uani 1 1 d .
H17 H 0.1569 0.1501 0.7526 0.051 Uiso 1 1 calc R
C18 C 0.13508(9) 0.3939(7) 0.6495(2) 0.0484(12) Uani 1 1 d .
H18 H 0.1344 0.4965 0.6240 0.058 Uiso 1 1 calc R
C19 C 0.11680(9) 0.2503(7) 0.6464(2) 0.0488(12) Uani 1 1 d .
H19 H 0.1020 0.2370 0.6185 0.059 Uiso 1 1 calc R
C20 C 0.11194(9) -0.0353(6) 0.7074(2) 0.0396(10) Uani 1 1 d .
C21 C 0.09420(11) -0.1215(7) 0.6669(2) 0.0586(14) Uani 1 1 d .
H21 H 0.0904 -0.0703 0.6284 0.070 Uiso 1 1 calc R
C22 C 0.08174(12) -0.2857(7) 0.6826(2) 0.0634(15) Uani 1 1 d .
H22 H 0.0698 -0.3428 0.6543 0.076 Uiso 1 1 calc R
C23 C 0.08682(10) -0.3651(6) 0.7395(2) 0.0482(12) Uani 1 1 d .
C24 C 0.10475(11) -0.2737(8) 0.7791(2) 0.0642(16) Uani 1 1 d .
H24 H 0.1087 -0.3240 0.8177 0.077 Uiso 1 1 calc R
C25 C 0.11708(11) -0.1115(8) 0.7643(2) 0.0629(15) Uani 1 1 d .
H25 H 0.1289 -0.0535 0.7927 0.075 Uiso 1 1 calc R
C26 C 0.01904(10) -1.0144(6) 0.8755(2) 0.0485(12) Uani 1 1 d .
H26 H 0.0173 -0.9156 0.9020 0.058 Uiso 1 1 calc R
C27 C 0.01670(16) -1.2805(8) 0.8357(3) 0.093(2) Uani 1 1 d .
H27 H 0.0130 -1.4048 0.8291 0.111 Uiso 1 1 calc R
C28 C 0.03006(16) -1.1692(8) 0.7975(3) 0.098(3) Uani 1 1 d .
H28 H 0.0369 -1.2027 0.7605 0.117 Uiso 1 1 calc R
C29 C 0.04519(10) -0.8439(6) 0.8004(2) 0.0473(11) Uani 1 1 d .
C30 C 0.04088(11) -0.7810(8) 0.7425(2) 0.0670(16) Uani 1 1 d .
H30 H 0.0285 -0.8410 0.7159 0.080 Uiso 1 1 calc R
C31 C 0.05453(11) -0.6297(8) 0.7222(2) 0.0624(15) Uani 1 1 d .
H31 H 0.0513 -0.5917 0.6819 0.075 Uiso 1 1 calc R
C32 C 0.07248(15) -0.5344(9) 0.7590(3) 0.0913(15) Uani 1 1 d U
C33 C 0.07770(15) -0.6071(9) 0.8161(3) 0.0944(14) Uani 1 1 d U
H33 H 0.0911 -0.5540 0.8418 0.113 Uiso 1 1 calc R
C34 C 0.06362(15) -0.7575(9) 0.8371(3) 0.0956(15) Uani 1 1 d U
H34 H 0.0670 -0.7985 0.8771 0.115 Uiso 1 1 calc R
C35 C 0.20538(10) 0.2906(7) 0.8284(2) 0.0556(13) Uani 1 1 d .
H35 H 0.2168 0.2229 0.8049 0.067 Uiso 1 1 calc R
C36 C 0.17746(11) 0.4873(6) 0.8557(2) 0.0550(13) Uani 1 1 d .
H36 H 0.1655 0.5862 0.8551 0.066 Uiso 1 1 calc R
C37 C 0.18325(11) 0.3788(7) 0.9036(2) 0.0567(13) Uani 1 1 d .
H37 H 0.1761 0.3877 0.9418 0.068 Uiso 1 1 calc R
C38 C 0.21446(9) 0.1056(6) 0.9208(2) 0.0435(11) Uani 1 1 d .
C39 C 0.22235(9) 0.1287(6) 0.9815(2) 0.0456(11) Uani 1 1 d .
H39 H 0.2183 0.2367 1.0018 0.055 Uiso 1 1 calc R
C40 C 0.23641(9) -0.0106(6) 1.0115(2) 0.0456(11) Uani 1 1 d .
H40 H 0.2420 0.0058 1.0525 0.055 Uiso 1 1 calc R
C41 C 0.24252(8) -0.1748(7) 0.9830(2) 0.0448(11) Uani 1 1 d .
C42 C 0.23348(10) -0.1959(8) 0.9219(2) 0.0585(14) Uani 1 1 d .
H42 H 0.2370 -0.3049 0.9015 0.070 Uiso 1 1 calc R
C43 C 0.21935(11) -0.0575(8) 0.8914(2) 0.0608(15) Uani 1 1 d .
H43 H 0.2131 -0.0741 0.8508 0.073 Uiso 1 1 calc R
H1WA H 0.2298(9) 0.749(3) 0.7241(19) 0.038(13) Uiso 1 1 d D
H1WB H 0.2413(9) 0.599(8) 0.759(2) 0.08(2) Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
O4 Co1 N5 90.51(13) 1_545 .
O4 Co1 O1 101.80(12) 1_545 .
N5 Co1 O1 167.51(14) . .
O4 Co1 O1W 85.53(14) 1_545 .
N5 Co1 O1W 89.99(16) . .
O1 Co1 O1W 88.86(14) . .
O4 Co1 N1 93.35(12) 1_545 .
N5 Co1 N1 91.13(14) . .
O1 Co1 N1 90.28(13) . .
O1W Co1 N1 178.42(16) . .
O4 Co1 O2 158.40(12) 1_545 .
N5 Co1 O2 107.17(13) . .
O1 Co1 O2 60.36(11) . .
O1W Co1 O2 82.25(13) . .
N1 Co1 O2 98.48(12) . .
O6 Co2 N4 98.52(13) 5_586 2_586
O6 Co2 O5 94.57(11) 5_586 1_565
N4 Co2 O5 102.54(14) 2_586 1_565
O6 Co2 O8 155.52(11) 5_586 .
N4 Co2 O8 105.72(13) 2_586 .
O5 Co2 O8 83.62(11) 1_565 .
O6 Co2 O7 94.58(10) 5_586 .
N4 Co2 O7 161.04(13) 2_586 .
O5 Co2 O7 89.96(12) 1_565 .
O8 Co2 O7 61.08(10) . .
O6 Co2 O7 84.46(10) 5_586 5_586
N4 Co2 O7 93.22(12) 2_586 5_586
O5 Co2 O7 164.17(11) 1_565 5_586
O8 Co2 O7 90.73(10) . 5_586
O7 Co2 O7 74.40(12) . 5_586
C17 N1 C18 104.5(4) . .
C17 N1 Co1 125.3(3) . .
C18 N1 Co1 129.2(3) . .
C19 N2 C17 106.9(4) . .
C19 N2 C20 127.1(4) . .
C17 N2 C20 126.0(4) . .
C28 N3 C26 108.1(4) . .
C28 N3 C29 126.1(4) . .
C26 N3 C29 125.6(4) . .
C26 N4 C27 104.8(4) . .
C26 N4 Co2 128.3(3) . 2_526
C27 N4 Co2 126.5(3) . 2_526
C35 N5 C36 104.5(4) . .
C35 N5 Co1 119.6(3) . .
C36 N5 Co1 135.5(3) . .
C35 N6 C37 105.3(4) . .
C35 N6 C38 124.2(4) . .
C37 N6 C38 130.5(4) . .
C1 O1 Co1 91.6(2) . .
C1 O2 Co1 85.4(2) . .
C8 O4 Co1 142.5(3) . 1_565
C9 O5 Co2 124.6(3) . 1_545
C9 O6 Co2 130.7(3) . 5_586
C16 O7 Co2 87.1(2) . .
C16 O7 Co2 104.6(2) . 5_586
Co2 O7 Co2 105.60(12) . 5_586
C16 O8 Co2 89.7(2) . .
Co1 O1W H1WA 116(3) . .
Co1 O1W H1WB 123(4) . .
H1WA O1W H1WB 118(5) . .
O10 S1 O9 119.60(19) . .
O10 S1 C4 108.79(19) . .
O9 S1 C4 109.23(18) . .
O10 S1 C12 107.45(19) . .
O9 S1 C12 107.69(18) . .
C4 S1 C12 102.76(18) . .
O2 C1 O1 122.2(4) . .
O2 C1 C2 121.5(4) . .
O1 C1 C2 116.4(4) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 123.1(3) . .
C3 C2 C1 116.9(3) . .
C4 C3 C2 119.5(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 121.5(4) . .
C3 C4 S1 118.8(3) . .
C5 C4 S1 119.6(3) . .
C6 C5 C4 118.7(4) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.7(3) . .
C2 C7 C8 121.3(3) . .
C6 C7 C8 118.8(3) . .
O3 C8 O4 124.3(4) . .
O3 C8 C7 117.4(4) . .
O4 C8 C7 118.2(3) . .
O6 C9 O5 124.4(4) . .
O6 C9 C10 118.0(3) . .
O5 C9 C10 117.6(3) . .
C15 C10 C11 119.3(4) . .
C15 C10 C9 120.9(3) . .
C11 C10 C9 119.8(3) . .
C12 C11 C10 120.1(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.4(4) . .
C13 C12 S1 120.5(3) . .
C11 C12 S1 119.1(3) . .
C14 C13 C12 119.8(4) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.4(4) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C15 C14 119.9(4) . .
C10 C15 C16 123.1(3) . .
C14 C15 C16 116.9(3) . .
O8 C16 O7 121.5(4) . .
O8 C16 C15 121.0(3) . .
O7 C16 C15 117.4(4) . .
N1 C17 N2 112.7(4) . .
N1 C17 H17 123.7 . .
N2 C17 H17 123.7 . .
N1 C18 C19 109.9(4) . .
N1 C18 H18 125.0 . .
C19 C18 H18 125.0 . .
N2 C19 C18 106.0(4) . .
N2 C19 H19 127.0 . .
C18 C19 H19 127.0 . .
C21 C20 C25 118.8(4) . .
C21 C20 N2 120.9(4) . .
C25 C20 N2 120.2(4) . .
C20 C21 C22 120.7(4) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 121.3(4) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C24 C23 C22 116.4(4) . .
C24 C23 C32 121.1(4) . .
C22 C23 C32 122.4(4) . .
C25 C24 C23 122.9(4) . .
C25 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C20 C25 C24 119.9(4) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
N4 C26 N3 111.1(4) . .
N4 C26 H26 124.5 . .
N3 C26 H26 124.5 . .
N4 C27 C28 109.4(5) . .
N4 C27 H27 125.3 . .
C28 C27 H27 125.3 . .
N3 C28 C27 106.6(5) . .
N3 C28 H28 126.7 . .
C27 C28 H28 126.7 . .
C34 C29 C30 118.0(4) . .
C34 C29 N3 119.4(4) . .
C30 C29 N3 122.6(4) . .
C29 C30 C31 121.2(5) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C32 C31 C30 122.3(5) . .
C32 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
C31 C32 C33 115.4(5) . .
C31 C32 C23 123.8(5) . .
C33 C32 C23 120.8(5) . .
C32 C33 C34 122.3(5) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C29 C34 C33 120.6(5) . .
C29 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
N5 C35 N6 112.7(4) . .
N5 C35 H35 123.6 . .
N6 C35 H35 123.6 . .
C37 C36 N5 110.0(4) . .
C37 C36 H36 125.0 . .
N5 C36 H36 125.0 . .
C36 C37 N6 107.5(4) . .
C36 C37 H37 126.3 . .
N6 C37 H37 126.3 . .
C39 C38 C43 120.7(4) . .
C39 C38 N6 120.3(4) . .
C43 C38 N6 119.0(4) . .
C38 C39 C40 118.7(5) . .
C38 C39 H39 120.6 . .
C40 C39 H39 120.6 . .
C39 C40 C41 122.4(4) . .
C39 C40 H40 118.8 . .
C41 C40 H40 118.8 . .
C40 C41 C42 117.3(4) . .
C40 C41 C41 121.3(5) . 7_547
C42 C41 C41 121.3(6) . 7_547
C43 C42 C41 120.8(5) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C38 120.0(5) . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.057(3) 1_545
Co1 N5 2.076(4) .
Co1 O1 2.092(3) .
Co1 O1W 2.115(3) .
Co1 N1 2.152(3) .
Co1 O2 2.238(3) .
Co2 O6 2.041(3) 5_586
Co2 N4 2.064(4) 2_586
Co2 O5 2.063(3) 1_565
Co2 O8 2.144(3) .
Co2 O7 2.188(3) .
Co2 O7 2.343(3) 5_586
N1 C17 1.308(5) .
N1 C18 1.369(5) .
N2 C19 1.341(5) .
N2 C17 1.357(5) .
N2 C20 1.434(5) .
N3 C28 1.313(7) .
N3 C26 1.332(6) .
N3 C29 1.462(5) .
N4 C26 1.321(5) .
N4 C27 1.351(6) .
N4 Co2 2.064(4) 2_526
N5 C35 1.306(6) .
N5 C36 1.351(6) .
N6 C35 1.332(5) .
N6 C37 1.351(6) .
N6 C38 1.434(5) .
O1 C1 1.253(5) .
O2 C1 1.238(5) .
O3 C8 1.241(5) .
O4 C8 1.247(5) .
O4 Co1 2.057(3) 1_565
O5 C9 1.255(5) .
O5 Co2 2.063(3) 1_545
O6 C9 1.255(4) .
O6 Co2 2.041(3) 5_586
O7 C16 1.273(5) .
O7 Co2 2.343(3) 5_586
O8 C16 1.250(5) .
O9 S1 1.437(3) .
O10 S1 1.429(3) .
O1W H1WA 0.823(19) .
O1W H1WB 0.84(2) .
S1 C4 1.762(4) .
S1 C12 1.764(4) .
C1 C2 1.500(5) .
C2 C7 1.389(5) .
C2 C3 1.391(5) .
C3 C4 1.373(5) .
C3 H3 0.9300 .
C4 C5 1.390(5) .
C5 C6 1.383(5) .
C5 H5 0.9300 .
C6 C7 1.393(5) .
C6 H6 0.9300 .
C7 C8 1.524(5) .
C9 C10 1.512(5) .
C10 C15 1.384(5) .
C10 C11 1.388(5) .
C11 C12 1.388(5) .
C11 H11 0.9300 .
C12 C13 1.379(6) .
C13 C14 1.370(6) .
C13 H13 0.9300 .
C14 C15 1.399(6) .
C14 H14 0.9300 .
C15 C16 1.495(5) .
C17 H17 0.9300 .
C18 C19 1.381(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.363(6) .
C20 C25 1.371(6) .
C21 C22 1.395(7) .
C21 H21 0.9300 .
C22 C23 1.379(6) .
C22 H22 0.9300 .
C23 C24 1.375(6) .
C23 C32 1.495(7) .
C24 C25 1.375(7) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.364(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.337(7) .
C29 C30 1.350(7) .
C30 C31 1.378(7) .
C30 H30 0.9300 .
C31 C32 1.354(7) .
C31 H31 0.9300 .
C32 C33 1.367(7) .
C33 C34 1.389(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.329(7) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.371(6) .
C38 C43 1.375(7) .
C39 C40 1.373(6) .
C39 H39 0.9300 .
C40 C41 1.386(7) .
C40 H40 0.9300 .
C41 C42 1.394(6) .
C41 C41 1.492(9) 7_547
C42 C43 1.374(6) .
C42 H42 0.9300 .
C43 H43 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
_geom_torsion_site_symmetry_4
O4 Co1 N1 C17 51.7(4) 1_545 .
N5 Co1 N1 C17 -38.9(4) . .
O1 Co1 N1 C17 153.5(4) . .
O1W Co1 N1 C17 96(5) . .
O2 Co1 N1 C17 -146.4(4) . .
O4 Co1 N1 C18 -115.4(4) 1_545 .
N5 Co1 N1 C18 154.1(4) . .
O1 Co1 N1 C18 -13.5(4) . .
O1W Co1 N1 C18 -71(5) . .
O2 Co1 N1 C18 46.5(4) . .
O4 Co1 N5 C35 4.6(4) 1_545 .
O1 Co1 N5 C35 -165.6(6) . .
O1W Co1 N5 C35 -80.9(4) . .
N1 Co1 N5 C35 98.0(4) . .
O2 Co1 N5 C35 -162.8(4) . .
O4 Co1 N5 C36 -166.9(5) 1_545 .
O1 Co1 N5 C36 22.8(10) . .
O1W Co1 N5 C36 107.5(5) . .
N1 Co1 N5 C36 -73.6(5) . .
O2 Co1 N5 C36 25.7(5) . .
O4 Co1 O1 C1 -163.2(2) 1_545 .
N5 Co1 O1 C1 6.8(7) . .
O1W Co1 O1 C1 -78.0(3) . .
N1 Co1 O1 C1 103.3(2) . .
O2 Co1 O1 C1 3.7(2) . .
O4 Co1 O2 C1 33.2(4) 1_545 .
N5 Co1 O2 C1 176.9(2) . .
O1 Co1 O2 C1 -3.8(2) . .
O1W Co1 O2 C1 89.4(3) . .
N1 Co1 O2 C1 -89.2(2) . .
O6 Co2 O7 C16 172.7(2) 5_586 .
N4 Co2 O7 C16 -53.6(5) 2_586 .
O5 Co2 O7 C16 78.1(2) 1_565 .
O8 Co2 O7 C16 -4.6(2) . .
O7 Co2 O7 C16 -104.4(2) 5_586 .
O6 Co2 O7 Co2 -82.94(12) 5_586 5_586
N4 Co2 O7 Co2 50.7(4) 2_586 5_586
O5 Co2 O7 Co2 -177.52(12) 1_565 5_586
O8 Co2 O7 Co2 99.75(13) . 5_586
O7 Co2 O7 Co2 -0.003(1) 5_586 5_586
O6 Co2 O8 C16 -1.8(4) 5_586 .
N4 Co2 O8 C16 169.9(2) 2_586 .
O5 Co2 O8 C16 -88.8(2) 1_565 .
O7 Co2 O8 C16 4.7(2) . .
O7 Co2 O8 C16 76.4(2) 5_586 .
Co1 O2 C1 O1 6.5(4) . .
Co1 O2 C1 C2 -174.8(3) . .
Co1 O1 C1 O2 -6.9(4) . .
Co1 O1 C1 C2 174.3(3) . .
O2 C1 C2 C7 60.3(5) . .
O1 C1 C2 C7 -120.9(4) . .
O2 C1 C2 C3 -122.7(4) . .
O1 C1 C2 C3 56.1(5) . .
C7 C2 C3 C4 1.7(6) . .
C1 C2 C3 C4 -175.4(3) . .
C2 C3 C4 C5 -0.2(6) . .
C2 C3 C4 S1 -178.7(3) . .
O10 S1 C4 C3 -146.9(3) . .
O9 S1 C4 C3 -14.8(4) . .
C12 S1 C4 C3 99.4(3) . .
O10 S1 C4 C5 34.5(4) . .
O9 S1 C4 C5 166.7(3) . .
C12 S1 C4 C5 -79.2(3) . .
C3 C4 C5 C6 -1.8(6) . .
S1 C4 C5 C6 176.8(3) . .
C4 C5 C6 C7 2.2(6) . .
C3 C2 C7 C6 -1.2(6) . .
C1 C2 C7 C6 175.7(4) . .
C3 C2 C7 C8 -175.0(4) . .
C1 C2 C7 C8 1.9(6) . .
C5 C6 C7 C2 -0.8(6) . .
C5 C6 C7 C8 173.2(4) . .
Co1 O4 C8 O3 -165.4(3) 1_565 .
Co1 O4 C8 C7 18.7(6) 1_565 .
C2 C7 C8 O3 47.1(5) . .
C6 C7 C8 O3 -126.8(4) . .
C2 C7 C8 O4 -136.7(4) . .
C6 C7 C8 O4 49.5(5) . .
Co2 O6 C9 O5 -110.9(4) 5_586 .
Co2 O6 C9 C10 68.1(5) 5_586 .
Co2 O5 C9 O6 10.2(6) 1_545 .
Co2 O5 C9 C10 -168.8(3) 1_545 .
O6 C9 C10 C15 9.1(6) . .
O5 C9 C10 C15 -171.8(4) . .
O6 C9 C10 C11 -169.0(4) . .
O5 C9 C10 C11 10.1(6) . .
C15 C10 C11 C12 -1.8(6) . .
C9 C10 C11 C12 176.3(3) . .
C10 C11 C12 C13 1.3(6) . .
C10 C11 C12 S1 -179.8(3) . .
O10 S1 C12 C13 -39.3(4) . .
O9 S1 C12 C13 -169.4(3) . .
C4 S1 C12 C13 75.3(4) . .
O10 S1 C12 C11 141.8(3) . .
O9 S1 C12 C11 11.8(4) . .
C4 S1 C12 C11 -103.5(3) . .
C11 C12 C13 C14 0.2(6) . .
S1 C12 C13 C14 -178.6(3) . .
C12 C13 C14 C15 -1.2(7) . .
C11 C10 C15 C14 0.8(6) . .
C9 C10 C15 C14 -177.3(4) . .
C11 C10 C15 C16 179.2(4) . .
C9 C10 C15 C16 1.1(6) . .
C13 C14 C15 C10 0.7(6) . .
C13 C14 C15 C16 -177.8(4) . .
Co2 O8 C16 O7 -8.3(4) . .
Co2 O8 C16 C15 167.3(3) . .
Co2 O7 C16 O8 8.1(4) . .
Co2 O7 C16 O8 -97.2(4) 5_586 .
Co2 O7 C16 C15 -167.6(3) . .
Co2 O7 C16 C15 87.1(3) 5_586 .
C10 C15 C16 O8 89.8(5) . .
C14 C15 C16 O8 -91.8(5) . .
C10 C15 C16 O7 -94.4(5) . .
C14 C15 C16 O7 84.0(5) . .
C18 N1 C17 N2 0.0(5) . .
Co1 N1 C17 N2 -169.7(3) . .
C19 N2 C17 N1 0.7(5) . .
C20 N2 C17 N1 -179.6(4) . .
C17 N1 C18 C19 -0.7(5) . .
Co1 N1 C18 C19 168.4(3) . .
C17 N2 C19 C18 -1.1(5) . .
C20 N2 C19 C18 179.2(4) . .
N1 C18 C19 N2 1.2(5) . .
C19 N2 C20 C21 18.4(7) . .
C17 N2 C20 C21 -161.3(5) . .
C19 N2 C20 C25 -160.5(5) . .
C17 N2 C20 C25 19.9(7) . .
C25 C20 C21 C22 -0.9(8) . .
N2 C20 C21 C22 -179.7(5) . .
C20 C21 C22 C23 0.4(9) . .
C21 C22 C23 C24 -0.1(9) . .
C21 C22 C23 C32 176.1(6) . .
C22 C23 C24 C25 0.4(9) . .
C32 C23 C24 C25 -175.9(6) . .
C21 C20 C25 C24 1.1(8) . .
N2 C20 C25 C24 180.0(5) . .
C23 C24 C25 C20 -0.9(9) . .
C27 N4 C26 N3 0.1(6) . .
Co2 N4 C26 N3 173.0(3) 2_526 .
C28 N3 C26 N4 0.1(6) . .
C29 N3 C26 N4 -176.5(4) . .
C26 N4 C27 C28 -0.2(8) . .
Co2 N4 C27 C28 -173.3(5) 2_526 .
C26 N3 C28 C27 -0.2(8) . .
C29 N3 C28 C27 176.3(6) . .
N4 C27 C28 N3 0.3(9) . .
C28 N3 C29 C34 -125.1(8) . .
C26 N3 C29 C34 50.9(8) . .
C28 N3 C29 C30 52.5(8) . .
C26 N3 C29 C30 -131.6(6) . .
C34 C29 C30 C31 -1.6(9) . .
N3 C29 C30 C31 -179.2(5) . .
C29 C30 C31 C32 -1.2(10) . .
C30 C31 C32 C33 4.9(11) . .
C30 C31 C32 C23 -177.3(6) . .
C24 C23 C32 C31 179.7(7) . .
C22 C23 C32 C31 3.6(11) . .
C24 C23 C32 C33 -2.7(11) . .
C22 C23 C32 C33 -178.8(7) . .
C31 C32 C33 C34 -6.1(12) . .
C23 C32 C33 C34 176.0(7) . .
C30 C29 C34 C33 0.4(11) . .
N3 C29 C34 C33 178.0(6) . .
C32 C33 C34 C29 3.7(13) . .
C36 N5 C35 N6 -1.1(6) . .
Co1 N5 C35 N6 -175.0(3) . .
C37 N6 C35 N5 1.4(6) . .
C38 N6 C35 N5 -179.3(4) . .
C35 N5 C36 C37 0.3(6) . .
Co1 N5 C36 C37 172.7(4) . .
N5 C36 C37 N6 0.5(6) . .
C35 N6 C37 C36 -1.1(6) . .
C38 N6 C37 C36 179.6(5) . .
C35 N6 C38 C39 142.9(5) . .
C37 N6 C38 C39 -38.0(7) . .
C35 N6 C38 C43 -35.8(7) . .
C37 N6 C38 C43 143.3(5) . .
C43 C38 C39 C40 3.2(7) . .
N6 C38 C39 C40 -175.5(4) . .
C38 C39 C40 C41 -1.1(7) . .
C39 C40 C41 C42 -0.9(7) . .
C39 C40 C41 C41 -179.1(5) . 7_547
C40 C41 C42 C43 0.7(7) . .
C41 C41 C42 C43 178.9(5) 7_547 .
C41 C42 C43 C38 1.3(8) . .
C39 C38 C43 C42 -3.3(8) . .
N6 C38 C43 C42 175.4(5) . .
