#------------------------------------------------------------------------------
#$Date: 2023-10-10 10:39:49 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107593.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_8107593
loop_
_publ_author_name
'Chen, Jie'
'Liu, Yang'
_publ_section_title
;
 Crystal structure of
 poly[diaqua-(bis(μ2-1,4-bis(imidazol-1-ylmethyl)benzene)-κ2
 N,N′]
 cobalt(II)-tetraqua-bis(1,4-bis(imidazol-1-ylmethyl)benzene)-κ1N)-cobalt(II)
 di(2,5-thiophenedicarboxylate) dihydrate, C68H76Co2N16O16S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              891
_journal_page_last               893
_journal_paper_doi               10.1515/ncrs-2023-0258
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety
'C28 H32 Co N8 O2, C28 H36 Co N8 O4, 2(C6 H2 O4 S), 2(H2 O)'
_chemical_formula_sum            'C68 H76 Co2 N16 O16 S2'
_chemical_formula_weight         1555.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 130.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.097(10)
_cell_length_b                   19.208(15)
_cell_length_c                   18.998(10)
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.39
_cell_volume                     3899(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.923
_diffrn_reflns_theta_min         1.767
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.8977
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+0.8840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             8323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0258_suppl_001.cif
_cod_data_source_block           ly016
_cod_database_code               8107593
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H) groups
2.a Riding coordinates:
 O8(H5A,H5B,H4A,H4B,H6A,H6B,H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C31(H31A,H31B), C10(H10A,H10B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
 C30(H30), C33(H33), C34(H34), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.0000 0.0000 0.5000 0.03791(10) Uani 1 2 d S . P . .
N5 N 0.05048(15) -0.00903(9) 0.41253(11) 0.0462(4) Uani 1 1 d . . . . .
N6 N 0.14780(16) 0.01207(10) 0.35715(12) 0.0527(4) Uani 1 1 d . . . . .
N7 N -0.19495(14) -0.01773(9) 0.37666(11) 0.0443(4) Uani 1 1 d . . . . .
N8 N -0.38855(14) 0.00622(9) 0.24304(10) 0.0428(4) Uani 1 1 d . . . . .
O6 O 0.01433(13) -0.11187(7) 0.52386(10) 0.0567(4) Uani 1 1 d . . . . .
C21 C -0.26643(17) 0.02737(11) 0.30597(13) 0.0453(5) Uani 1 1 d . . . . .
H21 H -0.2364 0.0682 0.3004 0.054 Uiso 1 1 calc R U . . .
C22 C -0.39644(19) -0.05643(11) 0.27472(14) 0.0538(5) Uani 1 1 d . . . . .
H22 H -0.4678 -0.0835 0.2465 0.065 Uiso 1 1 calc R U . . .
C23 C -0.27784(18) -0.07089(11) 0.35629(14) 0.0542(5) Uani 1 1 d . . . . .
H23 H -0.2558 -0.1102 0.3927 0.065 Uiso 1 1 calc R U . . .
C24 C 0.11995(19) 0.03631(12) 0.40912(15) 0.0533(5) Uani 1 1 d . . . . .
H24 H 0.1460 0.0793 0.4388 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0329(2) -0.06505(13) 0.35879(15) 0.0590(6) Uani 1 1 d . . . . .
H25 H -0.0125 -0.1050 0.3476 0.071 Uiso 1 1 calc R U . . .
C26 C 0.0921(2) -0.05293(14) 0.32462(16) 0.0638(6) Uani 1 1 d . . . . .
H26 H 0.0944 -0.0825 0.2870 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2367(2) 0.04475(14) 0.34903(17) 0.0679(7) Uani 1 1 d . . . . .
H27A H 0.2321 0.0950 0.3512 0.081 Uiso 1 1 calc R U . . .
H27B H 0.2120 0.0325 0.2895 0.081 Uiso 1 1 calc R U . . .
C28 C 0.3729(2) 0.02097(12) 0.42744(16) 0.0539(5) Uani 1 1 d . . . . .
C29 C 0.4436(2) -0.00736(14) 0.40689(17) 0.0673(7) Uani 1 1 d . . . . .
H29 H 0.4077 -0.0127 0.3453 0.081 Uiso 1 1 calc R U . . .
C30 C 0.4312(2) 0.02793(16) 0.52158(18) 0.0754(7) Uani 1 1 d . . . . .
H30 H 0.3861 0.0466 0.5371 0.090 Uiso 1 1 calc R U . . .
C31 C -0.49140(19) 0.04227(12) 0.15380(13) 0.0530(5) Uani 1 1 d . . . . .
H31A H -0.4790 0.0922 0.1626 0.064 Uiso 1 1 calc R U . . .
H31B H -0.5711 0.0315 0.1372 0.064 Uiso 1 1 calc R U . . .
C32 C -0.49528(17) 0.02020(11) 0.07420(13) 0.0445(5) Uani 1 1 d . . . . .
C33 C -0.53145(19) -0.04802(12) 0.03745(14) 0.0522(5) Uani 1 1 d . . . . .
H33 H -0.5521 -0.0802 0.0622 0.063 Uiso 1 1 calc R U . . .
C34 C -0.46361(19) 0.06759(12) 0.03624(14) 0.0517(5) Uani 1 1 d . . . . .
H34 H -0.4390 0.1125 0.0601 0.062 Uiso 1 1 calc R U . . .
Co1 Co 0.0000 0.0000 1.0000 0.03560(10) Uani 1 2 d S . P . .
O4 O -0.02586(11) -0.09123(7) 0.92218(10) 0.0523(4) Uani 1 1 d . . . . .
O5 O 0.17879(11) -0.03756(7) 1.12220(9) 0.0464(3) Uani 1 1 d . . . . .
N1 N -0.13990(16) -0.13501(10) 1.09779(13) 0.0619(5) Uani 1 1 d . . . . .
N2 N -0.08703(14) -0.05178(9) 1.04604(12) 0.0485(4) Uani 1 1 d . . . . .
N3 N -0.76241(19) -0.26046(10) 0.80362(13) 0.0622(5) Uani 1 1 d . . . . .
N4 N -0.8839(2) -0.17877(13) 0.69373(15) 0.0788(6) Uani 1 1 d . . . . .
C7 C -0.07604(19) -0.11928(11) 1.06838(16) 0.0563(6) Uani 1 1 d . . . . .
H7 H -0.0305 -0.1515 1.0644 0.068 Uiso 1 1 calc R U . . .
C8 C -0.1957(2) -0.07355(14) 1.09319(17) 0.0654(6) Uani 1 1 d . . . . .
H8 H -0.2461 -0.0677 1.1084 0.079 Uiso 1 1 calc R U . . .
C9 C -0.16225(19) -0.02318(12) 1.06198(16) 0.0566(6) Uani 1 1 d . . . . .
H9 H -0.1862 0.0233 1.0528 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1514(2) -0.20491(14) 1.1253(2) 0.0822(9) Uani 1 1 d . . . . .
H10A H -0.1281 -0.2017 1.1858 0.099 Uiso 1 1 calc R U . . .
H10B H -0.0936 -0.2367 1.1305 0.099 Uiso 1 1 calc R U . . .
C11 C -0.2856(2) -0.23446(12) 1.05471(17) 0.0620(6) Uani 1 1 d . . . . .
C12 C -0.3491(3) -0.23937(19) 0.9592(2) 0.0999(11) Uani 1 1 d . . . . .
H12 H -0.3090 -0.2250 0.9376 0.120 Uiso 1 1 calc R U . . .
C13 C -0.4710(3) -0.26537(19) 0.8961(2) 0.0959(10) Uani 1 1 d . . . . .
H13 H -0.5114 -0.2667 0.8332 0.115 Uiso 1 1 calc R U . . .
C14 C -0.5334(2) -0.28936(12) 0.92560(16) 0.0589(6) Uani 1 1 d . . . . .
C15 C -0.4700(2) -0.28530(15) 1.02004(17) 0.0708(7) Uani 1 1 d . . . . .
H15 H -0.5095 -0.3009 1.0416 0.085 Uiso 1 1 calc R U . . .
C16 C -0.3483(2) -0.25827(14) 1.08373(18) 0.0697(7) Uani 1 1 d . . . . .
H16 H -0.3090 -0.2563 1.1464 0.084 Uiso 1 1 calc R U . . .
C17 C -0.6683(2) -0.31745(14) 0.85566(18) 0.0739(7) Uani 1 1 d . . . . .
H17A H -0.6751 -0.3480 0.8119 0.089 Uiso 1 1 calc R U . . .
H17B H -0.6864 -0.3447 0.8887 0.089 Uiso 1 1 calc R U . . .
C18 C -0.8061(3) -0.21798(16) 0.83548(18) 0.0765(7) Uani 1 1 d . . . . .
H18 H -0.7892 -0.2220 0.8915 0.092 Uiso 1 1 calc R U . . .
C19 C -0.8119(3) -0.23441(16) 0.71822(18) 0.0732(7) Uani 1 1 d . . . . .
H19 H -0.7966 -0.2536 0.6815 0.088 Uiso 1 1 calc R U . . .
C20 C -0.8801(3) -0.16843(16) 0.7677(2) 0.0820(8) Uani 1 1 d . . . . .
H20 H -0.9217 -0.1329 0.7712 0.098 Uiso 1 1 calc R U . . .
S2 S 0.51070(4) -0.24188(2) 1.19662(3) 0.03975(12) Uani 1 1 d . . . . .
O7 O 0.14917(13) -0.19548(8) 1.00170(13) 0.0815(6) Uani 1 1 d . . . . .
O1 O 0.31589(13) -0.12913(7) 1.10923(12) 0.0664(5) Uani 1 1 d . . . . .
O2 O 0.66464(13) -0.42996(8) 1.28450(11) 0.0626(4) Uani 1 1 d . . . . .
O3 O 0.75653(13) -0.32444(8) 1.31999(13) 0.0775(5) Uani 1 1 d . . . . .
C1 C 0.66250(17) -0.36465(11) 1.27611(13) 0.0438(5) Uani 1 1 d . . . . .
C2 C 0.53242(16) -0.33189(9) 1.20577(12) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.41939(17) -0.36676(10) 1.14260(14) 0.0447(5) Uani 1 1 d . . . . .
H3 H 0.4126 -0.4150 1.1371 0.054 Uiso 1 1 calc R U . . .
C4 C 0.31408(17) -0.32041(10) 1.08661(14) 0.0449(5) Uani 1 1 d . . . . .
H4 H 0.2320 -0.3354 1.0410 0.054 Uiso 1 1 calc R U . . .
C5 C 0.34809(16) -0.25083(9) 1.10798(12) 0.0366(4) Uani 1 1 d . . . . .
C6 C 0.26478(17) -0.18674(10) 1.07019(14) 0.0429(4) Uani 1 1 d . . . . .
O8 O -0.06359(17) -0.21656(9) 0.39331(15) 0.0946(7) Uani 1 1 d . . . . .
H5A H 0.2275 -0.0025 1.1543 0.142 Uiso 1 1 d R U . . .
H5B H 0.2273 -0.0665 1.1196 0.142 Uiso 1 1 d R U . . .
H4A H -0.0951 -0.1178 0.8888 0.142 Uiso 1 1 d R U . . .
H4B H 0.0290 -0.1248 0.9439 0.142 Uiso 1 1 d R U . . .
H6A H 0.0473 -0.1365 0.5817 0.142 Uiso 1 1 d R U . . .
H6B H -0.0202 -0.1484 0.4810 0.142 Uiso 1 1 d R U . . .
H8A H -0.1342 -0.2482 0.3617 0.142 Uiso 1 1 d R U . . .
H8B H 0.0100 -0.2435 0.4305 0.142 Uiso 1 1 d R U . . .
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'
Co Co 0.3494 0.9721 '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'
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
N5 Co2 N5 180.0 3_556 .
N7 Co2 N5 88.73(9) 3_556 3_556
N7 Co2 N5 91.27(9) 3_556 .
N7 Co2 N5 88.73(9) . .
N7 Co2 N5 91.27(9) . 3_556
N7 Co2 N7 180.0 3_556 .
O6 Co2 N5 92.73(6) 3_556 3_556
O6 Co2 N5 92.73(6) . .
O6 Co2 N5 87.27(6) 3_556 .
O6 Co2 N5 87.27(6) . 3_556
O6 Co2 N7 92.85(6) . 3_556
O6 Co2 N7 92.85(6) 3_556 .
O6 Co2 N7 87.15(6) 3_556 3_556
O6 Co2 N7 87.15(6) . .
O6 Co2 O6 180.0 3_556 .
C24 N5 Co2 126.19(14) . .
C24 N5 C25 104.66(18) . .
C25 N5 Co2 128.69(14) . .
C24 N6 C26 106.47(18) . .
C24 N6 C27 126.1(2) . .
C26 N6 C27 126.9(2) . .
C21 N7 Co2 124.83(14) . .
C21 N7 C23 104.30(17) . .
C23 N7 Co2 130.47(13) . .
C21 N8 C22 106.90(16) . .
C21 N8 C31 126.02(18) . .
C22 N8 C31 126.96(17) . .
Co2 O6 H6A 127.9 . .
Co2 O6 H6B 129.3 . .
H6A O6 H6B 102.1 . .
N7 C21 N8 112.20(18) . .
N7 C21 H21 123.9 . .
N8 C21 H21 123.9 . .
N8 C22 H22 126.8 . .
C23 C22 N8 106.40(18) . .
C23 C22 H22 126.8 . .
N7 C23 H23 124.9 . .
C22 C23 N7 110.20(19) . .
C22 C23 H23 124.9 . .
N5 C24 N6 112.2(2) . .
N5 C24 H24 123.9 . .
N6 C24 H24 123.9 . .
N5 C25 H25 124.9 . .
C26 C25 N5 110.1(2) . .
C26 C25 H25 124.9 . .
N6 C26 H26 126.7 . .
C25 C26 N6 106.5(2) . .
C25 C26 H26 126.7 . .
N6 C27 H27A 109.2 . .
N6 C27 H27B 109.2 . .
N6 C27 C28 111.97(18) . .
H27A C27 H27B 107.9 . .
C28 C27 H27A 109.2 . .
C28 C27 H27B 109.2 . .
C29 C28 C27 120.7(2) . .
C29 C28 C30 117.4(2) . .
C30 C28 C27 121.9(2) . .
C28 C29 H29 119.6 . .
C28 C29 C30 120.8(2) . 3_656
C30 C29 H29 119.6 3_656 .
C28 C30 C29 121.7(2) . 3_656
C28 C30 H30 119.1 . .
C29 C30 H30 119.1 3_656 .
N8 C31 H31A 109.2 . .
N8 C31 H31B 109.2 . .
N8 C31 C32 111.87(16) . .
H31A C31 H31B 107.9 . .
C32 C31 H31A 109.2 . .
C32 C31 H31B 109.2 . .
C33 C32 C31 120.76(19) . .
C34 C32 C31 120.5(2) . .
C34 C32 C33 118.72(19) . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.46(19) 3_455 .
C34 C33 H33 119.8 3_455 .
C32 C34 C33 120.8(2) . 3_455
C32 C34 H34 119.6 . .
C33 C34 H34 119.6 3_455 .
O4 Co1 O4 180.0 3_557 .
O5 Co1 O4 91.29(6) . .
O5 Co1 O4 88.71(6) 3_557 .
O5 Co1 O4 91.29(6) 3_557 3_557
O5 Co1 O4 88.71(6) . 3_557
O5 Co1 O5 180.0 3_557 .
O5 Co1 N2 89.06(8) 3_557 3_557
O5 Co1 N2 89.06(8) . .
O5 Co1 N2 90.94(8) . 3_557
O5 Co1 N2 90.94(8) 3_557 .
N2 Co1 O4 90.96(7) 3_557 3_557
N2 Co1 O4 89.04(7) . 3_557
N2 Co1 O4 89.04(7) 3_557 .
N2 Co1 O4 90.96(7) . .
N2 Co1 N2 180.00(8) . 3_557
Co1 O4 H4A 124.2 . .
Co1 O4 H4B 124.7 . .
H4A O4 H4B 97.7 . .
Co1 O5 H5A 109.3 . .
Co1 O5 H5B 122.7 . .
H5A O5 H5B 103.6 . .
C7 N1 C8 106.47(19) . .
C7 N1 C10 126.5(2) . .
C8 N1 C10 127.0(2) . .
C7 N2 Co1 126.49(14) . .
C7 N2 C9 105.06(18) . .
C9 N2 Co1 128.42(15) . .
C18 N3 C17 127.1(2) . .
C19 N3 C17 126.6(2) . .
C19 N3 C18 106.0(2) . .
C19 N4 C20 104.2(2) . .
N1 C7 H7 124.1 . .
N2 C7 N1 111.8(2) . .
N2 C7 H7 124.1 . .
N1 C8 H8 126.7 . .
C9 C8 N1 106.6(2) . .
C9 C8 H8 126.7 . .
N2 C9 H9 125.0 . .
C8 C9 N2 110.0(2) . .
C8 C9 H9 125.0 . .
N1 C10 H10A 109.2 . .
N1 C10 H10B 109.2 . .
N1 C10 C11 112.24(19) . .
H10A C10 H10B 107.9 . .
C11 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C12 C11 C10 122.1(2) . .
C16 C11 C10 120.8(2) . .
C16 C11 C12 117.1(2) . .
C11 C12 H12 119.3 . .
C13 C12 C11 121.4(2) . .
C13 C12 H12 119.3 . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.3 . .
C13 C14 C17 121.1(2) . .
C15 C14 C13 117.2(2) . .
C15 C14 C17 121.7(2) . .
C14 C15 H15 119.1 . .
C14 C15 C16 121.9(2) . .
C16 C15 H15 119.1 . .
C11 C16 C15 121.1(2) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
N3 C17 C14 112.2(2) . .
N3 C17 H17A 109.2 . .
N3 C17 H17B 109.2 . .
C14 C17 H17A 109.2 . .
C14 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
N3 C18 H18 126.8 . .
N3 C18 C20 106.3(2) . .
C20 C18 H18 126.8 . .
N3 C19 H19 123.6 . .
N4 C19 N3 112.8(3) . .
N4 C19 H19 123.6 . .
N4 C20 H20 124.6 . .
C18 C20 N4 110.7(3) . .
C18 C20 H20 124.6 . .
C2 S2 C5 91.89(9) . .
O2 C1 O3 126.42(18) . .
O2 C1 C2 115.75(17) . .
O3 C1 C2 117.82(18) . .
C1 C2 S2 121.75(14) . .
C3 C2 S2 111.32(13) . .
C3 C2 C1 126.93(18) . .
C2 C3 H3 123.5 . .
C2 C3 C4 112.90(18) . .
C4 C3 H3 123.5 . .
C3 C4 H4 123.6 . .
C5 C4 C3 112.75(17) . .
C5 C4 H4 123.6 . .
C4 C5 S2 111.13(13) . .
C4 C5 C6 128.94(17) . .
C6 C5 S2 119.79(14) . .
O7 C6 C5 117.20(17) . .
O1 C6 O7 125.23(17) . .
O1 C6 C5 117.57(17) . .
H8A O8 H8B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 N5 2.2001(19) 3_556
Co2 N5 2.2001(19) .
Co2 N7 2.182(2) .
Co2 N7 2.182(2) 3_556
Co2 O6 2.178(2) 3_556
Co2 O6 2.178(2) .
N5 C24 1.343(3) .
N5 C25 1.390(3) .
N6 C24 1.361(3) .
N6 C26 1.387(3) .
N6 C27 1.497(3) .
N7 C21 1.343(3) .
N7 C23 1.403(3) .
N8 C21 1.369(3) .
N8 C22 1.382(3) .
N8 C31 1.500(3) .
O6 H6A 0.9900 .
O6 H6B 0.9349 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C22 C23 1.376(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C25 C26 1.371(3) .
C26 H26 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.543(3) .
C28 C29 1.397(3) .
C28 C30 1.405(3) .
C29 H29 0.9300 .
C29 C30 1.410(4) 3_656
C30 C29 1.410(4) 3_656
C30 H30 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.537(3) .
C32 C33 1.414(3) .
C32 C34 1.403(3) .
C33 H33 0.9300 .
C33 C34 1.407(3) 3_455
C34 C33 1.407(3) 3_455
C34 H34 0.9300 .
Co1 O4 2.1648(17) 3_557
Co1 O4 2.1648(17) .
Co1 O5 2.1516(19) 3_557
Co1 O5 2.1517(19) .
Co1 N2 2.1585(19) .
Co1 N2 2.1586(19) 3_557
O4 H4A 0.8982 .
O4 H4B 0.8758 .
O5 H5A 0.8669 .
O5 H5B 0.9070 .
N1 C7 1.368(3) .
N1 C8 1.390(3) .
N1 C10 1.488(3) .
N2 C7 1.341(3) .
N2 C9 1.392(3) .
N3 C17 1.492(3) .
N3 C18 1.378(3) .
N3 C19 1.376(3) .
N4 C19 1.332(4) .
N4 C20 1.385(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C8 C9 1.369(3) .
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.546(4) .
C11 C12 1.409(4) .
C11 C16 1.389(3) .
C12 H12 0.9300 .
C12 C13 1.398(4) .
C13 H13 0.9300 .
C13 C14 1.393(3) .
C14 C15 1.390(3) .
C14 C17 1.541(3) .
C15 H15 0.9300 .
C15 C16 1.404(4) .
C16 H16 0.9300 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18 0.9300 .
C18 C20 1.378(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
S2 C2 1.745(2) .
S2 C5 1.756(2) .
O7 C6 1.269(3) .
O1 C6 1.264(2) .
O2 C1 1.262(3) .
O3 C1 1.268(3) .
C1 C2 1.532(3) .
C2 C3 1.390(3) .
C3 H3 0.9300 .
C3 C4 1.438(3) .
C4 H4 0.9300 .
C4 C5 1.388(3) .
C5 C6 1.520(3) .
O8 H8A 0.9704 .
O8 H8B 0.9424 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2 0.87 1.82 2.680(2) 174.3 2_657
O5 H5B O1 0.91 1.84 2.741(2) 175.9 .
O4 H4A O3 0.90 1.94 2.834(3) 178.4 4_455
O4 H4B O7 0.88 1.87 2.742(2) 174.1 .
O6 H6A N4 0.99 1.85 2.843(3) 176.8 1_655
O6 H6B O8 0.93 1.88 2.801(3) 167.8 .
O8 H8A O3 0.97 1.88 2.838(3) 167.0 1_454
O8 H8B O7 0.94 1.89 2.834(3) 175.1 4
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
Co2 N5 C24 N6 172.32(13) . . . .
Co2 N5 C25 C26 -172.14(15) . . . .
Co2 N7 C21 N8 -173.07(12) . . . .
Co2 N7 C23 C22 172.57(15) . . . .
N5 C25 C26 N6 -0.2(3) . . . .
N6 C27 C28 C29 126.4(2) . . . .
N6 C27 C28 C30 -54.8(3) . . . .
N8 C22 C23 N7 0.2(3) . . . .
N8 C31 C32 C33 68.8(2) . . . .
N8 C31 C32 C34 -111.6(2) . . . .
C21 N7 C23 C22 -0.3(2) . . . .
C21 N8 C22 C23 0.0(2) . . . .
C21 N8 C31 C32 85.4(2) . . . .
C22 N8 C21 N7 -0.2(2) . . . .
C22 N8 C31 C32 -90.2(2) . . . .
C23 N7 C21 N8 0.3(2) . . . .
C24 N5 C25 C26 0.4(2) . . . .
C24 N6 C26 C25 -0.1(2) . . . .
C24 N6 C27 C28 85.9(3) . . . .
C25 N5 C24 N6 -0.4(2) . . . .
C26 N6 C24 N5 0.3(2) . . . .
C26 N6 C27 C28 -84.2(3) . . . .
C27 N6 C24 N5 -171.45(18) . . . .
C27 N6 C26 C25 171.6(2) . . . .
C27 C28 C29 C30 178.8(2) . . . 3_656
C27 C28 C30 C29 -178.8(2) . . . 3_656
C29 C28 C30 C29 0.1(4) . . . 3_656
C30 C28 C29 C30 -0.1(4) . . . 3_656
C31 N8 C21 N7 -176.58(17) . . . .
C31 N8 C22 C23 176.32(18) . . . .
C31 C32 C33 C34 179.15(17) . . . 3_455
C31 C32 C34 C33 -179.15(18) . . . 3_455
C33 C32 C34 C33 0.5(3) . . . 3_455
C34 C32 C33 C34 -0.5(3) . . . 3_455
Co1 N2 C7 N1 178.01(14) . . . .
Co1 N2 C9 C8 -178.31(15) . . . .
N1 C8 C9 N2 0.5(3) . . . .
N1 C10 C11 C12 53.1(4) . . . .
N1 C10 C11 C16 -127.7(3) . . . .
N3 C18 C20 N4 0.0(3) . . . .
C7 N1 C8 C9 -0.5(3) . . . .
C7 N1 C10 C11 -110.5(3) . . . .
C7 N2 C9 C8 -0.2(2) . . . .
C8 N1 C7 N2 0.4(3) . . . .
C8 N1 C10 C11 66.6(3) . . . .
C9 N2 C7 N1 -0.1(2) . . . .
C10 N1 C7 N2 178.1(2) . . . .
C10 N1 C8 C9 -178.2(2) . . . .
C10 C11 C12 C13 -179.2(3) . . . .
C10 C11 C16 C15 -179.8(3) . . . .
C11 C12 C13 C14 -1.9(6) . . . .
C12 C11 C16 C15 -0.6(4) . . . .
C12 C13 C14 C15 1.0(5) . . . .
C12 C13 C14 C17 179.5(3) . . . .
C13 C14 C15 C16 0.0(4) . . . .
C13 C14 C17 N3 -76.7(3) . . . .
C14 C15 C16 C11 -0.2(4) . . . .
C15 C14 C17 N3 101.7(3) . . . .
C16 C11 C12 C13 1.6(5) . . . .
C17 N3 C18 C20 173.2(2) . . . .
C17 N3 C19 N4 -173.3(2) . . . .
C17 C14 C15 C16 -178.5(3) . . . .
C18 N3 C17 C14 -77.5(3) . . . .
C18 N3 C19 N4 -0.2(3) . . . .
C19 N3 C17 C14 94.2(3) . . . .
C19 N3 C18 C20 0.1(3) . . . .
C19 N4 C20 C18 -0.1(3) . . . .
C20 N4 C19 N3 0.2(3) . . . .
S2 C2 C3 C4 -0.4(2) . . . .
S2 C5 C6 O7 175.03(17) . . . .
S2 C5 C6 O1 -4.9(3) . . . .
O2 C1 C2 S2 171.19(15) . . . .
O2 C1 C2 C3 -8.9(3) . . . .
O3 C1 C2 S2 -8.6(3) . . . .
O3 C1 C2 C3 171.3(2) . . . .
C1 C2 C3 C4 179.74(18) . . . .
C2 S2 C5 C4 -0.70(16) . . . .
C2 S2 C5 C6 175.41(15) . . . .
C2 C3 C4 C5 -0.2(3) . . . .
C3 C4 C5 S2 0.6(2) . . . .
C3 C4 C5 C6 -175.03(18) . . . .
C4 C5 C6 O7 -9.6(3) . . . .
C4 C5 C6 O1 170.4(2) . . . .
C5 S2 C2 C1 -179.49(15) . . . .
C5 S2 C2 C3 0.60(15) . . . .
