#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:54:37 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239191.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_7239191
loop_
_publ_author_name
'Tang, Yun-Yu'
'Ding, Cai-Xia'
'Ng, Seik-Weng'
'Xie, Yong-Shu'
_publ_section_title
;
 Syntheses, structures and photoluminescence of Zn(ii), Ag(i), Cu(i) and
 Co(ii) coordination polymers of a tetrapyridyl ligand
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              18134
_journal_paper_doi               10.1039/c3ra43405b
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C60 H73 Co4 N10 O30 S4'
_chemical_formula_weight         1778.24
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.411(2)
_cell_angle_beta                 108.631(2)
_cell_angle_gamma                98.7100(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2383(11)
_cell_length_b                   12.2768(12)
_cell_length_c                   14.7929(16)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.223
_cell_measurement_theta_min      2.865
_cell_volume                     1902.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9889
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             915
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0643
_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)+(0.1076P)²+2.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                3706
_reflns_number_total             6603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43405b.txt
_cod_data_source_block           110403b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239191
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 1.0000 1.0000 0.5000 0.0199(3) Uani 1 2 d S . .
Co2 Co 0.0000 0.5000 0.0000 0.0201(3) Uani 1 2 d S . .
Co3 Co 0.0000 0.0000 0.0000 0.0207(3) Uani 1 2 d S . .
Co4 Co 1.0000 0.5000 0.5000 0.0211(3) Uani 1 2 d S . .
N1 N 0.8330(5) 0.9418(5) 0.3661(4) 0.0276(13) Uani 1 1 d . . .
N2 N 0.1705(5) 0.6187(5) 0.0402(4) 0.0252(12) Uani 1 1 d . . .
N3 N 0.1681(4) 0.0539(5) 0.1255(4) 0.0234(12) Uani 1 1 d . . .
N4 N 0.8239(5) 0.3917(5) 0.4659(4) 0.0258(13) Uani 1 1 d . . .
N5 N 0.508(3) 0.590(3) 0.324(2) 0.159(13) Uani 0.50 1 d P . .
N6 N 0.5843(19) 0.5550(17) 0.9957(18) 0.095(7) Uani 0.50 1 d P . .
O1 O 1.1018(4) 1.0096(4) 0.4107(3) 0.0299(11) Uani 1 1 d . . .
H1B H 1.0789 1.0513 0.3765 0.036 Uiso 1 1 d R . .
H1C H 1.0933 0.9393 0.3679 0.036 Uiso 1 1 d R . .
O2 O 0.9981(4) 0.8198(4) 0.4681(3) 0.0329(12) Uani 1 1 d . . .
H2C H 0.9728 0.7740 0.4037 0.039 Uiso 1 1 d R . .
H2D H 0.9896 0.7762 0.5010 0.039 Uiso 1 1 d R . .
O3 O 0.0910(4) 0.3813(4) 0.0542(4) 0.0365(12) Uani 1 1 d . . .
H3B H 0.0979 0.3296 0.0030 0.044 Uiso 1 1 d R . .
H3C H 0.0476 0.3436 0.0753 0.044 Uiso 1 1 d R . .
O4 O 0.0094(4) 0.5893(4) 0.1486(3) 0.0303(11) Uani 1 1 d . . .
O5 O 0.0935(5) 0.7960(5) 0.2713(4) 0.0542(16) Uani 1 1 d . . .
O6 O -0.0969(5) 0.7355(5) 0.1284(4) 0.0446(14) Uani 1 1 d . . .
O7 O -0.0826(5) 0.6692(4) 0.2661(4) 0.0376(12) Uani 1 1 d . . .
O8 O -0.0228(4) 0.1720(4) 0.0613(4) 0.0319(11) Uani 1 1 d . . .
H8A H -0.0102 0.1938 0.1333 0.038 Uiso 1 1 d R . .
H8B H -0.1029 0.1707 0.0225 0.038 Uiso 1 1 d R . .
O9 O -0.0821(4) -0.0452(4) 0.0999(4) 0.0357(12) Uani 1 1 d . . .
H9B H -0.0430 0.0042 0.1633 0.043 Uiso 1 1 d R . .
H9C H -0.0823 -0.1160 0.0955 0.043 Uiso 1 1 d R . .
O10 O 0.9319(4) 0.4974(4) 0.3461(3) 0.0343(12) Uani 1 1 d . . .
H10B H 0.9596 0.4533 0.3064 0.041 Uiso 1 1 d R . .
H10C H 0.9469 0.5679 0.3474 0.041 Uiso 1 1 d R . .
O11 O 1.0323(4) 0.3307(4) 0.4303(3) 0.0308(11) Uani 1 1 d . A .
O12 O 0.9791(14) 0.3003(9) 0.2506(6) 0.060(5) Uani 0.82(3) 1 d P A 1
O13 O 1.1851(9) 0.3473(8) 0.3607(9) 0.079(5) Uani 0.82(3) 1 d P A 1
O14 O 1.0498(15) 0.1520(14) 0.3057(13) 0.046(4) Uani 0.82(3) 1 d P A 1
O12' O 1.219(4) 0.296(4) 0.412(3) 0.072(17) Uani 0.18(3) 1 d P A 2
O13' O 1.023(7) 0.158(7) 0.300(7) 0.053(18) Uani 0.18(3) 1 d PU A 2
O14' O 1.080(4) 0.348(3) 0.290(3) 0.048(14) Uani 0.18(3) 1 d P A 2
O15 O 0.2646(8) 0.4627(7) 0.2446(6) 0.114(3) Uani 1 1 d . . .
H15B H 0.2087 0.4369 0.1842 0.136 Uiso 1 1 d R . .
H15C H 0.2412 0.4284 0.2793 0.136 Uiso 0.50 1 d PR . .
S1 S -0.01845(17) 0.69926(16) 0.20409(14) 0.0304(4) Uani 1 1 d . . .
S2 S 1.0649(2) 0.28190(17) 0.33836(16) 0.0415(5) Uani 1 1 d . . .
C1 C 0.5044(5) 0.8523(5) 0.1113(5) 0.0178(13) Uani 1 1 d . . .
C2 C 0.4999(6) 0.9254(6) 0.0521(5) 0.0235(14) Uani 1 1 d . . .
C3 C 0.4221(6) 0.9960(6) 0.0495(5) 0.0267(15) Uani 1 1 d . . .
H3 H 0.3691 0.9925 0.0823 0.032 Uiso 1 1 calc R . .
C4 C 0.4228(6) 1.0718(6) -0.0019(5) 0.0294(16) Uani 1 1 d . . .
H4 H 0.3716 1.1205 -0.0026 0.035 Uiso 1 1 calc R . .
C5 C 0.8054(6) 1.0173(6) 0.3192(5) 0.0324(17) Uani 1 1 d . . .
H5 H 0.8620 1.0912 0.3439 0.039 Uiso 1 1 calc R . .
C6 C 0.6995(6) 0.9912(6) 0.2377(5) 0.0317(16) Uani 1 1 d . . .
H6 H 0.6849 1.0473 0.2093 0.038 Uiso 1 1 calc R . .
C7 C 0.6135(6) 0.8814(6) 0.1971(5) 0.0238(15) Uani 1 1 d . . .
C8 C 0.6418(6) 0.8022(6) 0.2443(5) 0.0269(15) Uani 1 1 d . . .
H8 H 0.5879 0.7267 0.2202 0.032 Uiso 1 1 calc R . .
C9 C 0.7498(6) 0.8372(6) 0.3265(5) 0.0294(16) Uani 1 1 d . . .
H9 H 0.7663 0.7833 0.3570 0.035 Uiso 1 1 calc R . .
C10 C 0.2558(6) 0.6699(6) 0.1375(5) 0.0280(15) Uani 1 1 d . . .
H10 H 0.2386 0.6540 0.1895 0.034 Uiso 1 1 calc R . .
C11 C 0.3673(6) 0.7445(6) 0.1646(5) 0.0269(15) Uani 1 1 d . . .
H11 H 0.4238 0.7768 0.2332 0.032 Uiso 1 1 calc R . .
C12 C 0.3951(6) 0.7714(6) 0.0890(5) 0.0252(15) Uani 1 1 d . . .
C13 C 0.3070(6) 0.7191(6) -0.0117(5) 0.0310(16) Uani 1 1 d . . .
H13 H 0.3214 0.7352 -0.0646 0.037 Uiso 1 1 calc R . .
C14 C 0.1986(6) 0.6437(6) -0.0334(5) 0.0289(16) Uani 1 1 d . . .
H14 H 0.1417 0.6081 -0.1018 0.035 Uiso 1 1 calc R . .
C15 C 0.4916(5) 0.1472(5) 0.3877(4) 0.0165(13) Uani 1 1 d . . .
C16 C 0.4971(6) 0.0749(6) 0.4471(5) 0.0257(15) Uani 1 1 d . . .
C17 C 0.5806(6) 0.0093(6) 0.4538(5) 0.0291(16) Uani 1 1 d . . .
H17 H 0.6349 0.0161 0.4227 0.035 Uiso 1 1 calc R . .
C18 C 0.5840(6) -0.0655(6) 0.5059(5) 0.0294(16) Uani 1 1 d . . .
H18 H 0.6398 -0.1092 0.5097 0.035 Uiso 1 1 calc R . .
C19 C 0.2502(6) 0.1620(6) 0.1698(5) 0.0278(16) Uani 1 1 d . . .
H19 H 0.2337 0.2168 0.1402 0.033 Uiso 1 1 calc R . .
C20 C 0.3570(6) 0.1988(6) 0.2556(5) 0.0271(15) Uani 1 1 d . . .
H20 H 0.4094 0.2757 0.2828 0.033 Uiso 1 1 calc R . .
C21 C 0.3844(6) 0.1179(6) 0.3006(5) 0.0241(15) Uani 1 1 d . . .
C22 C 0.2993(6) 0.0057(6) 0.2587(5) 0.0253(15) Uani 1 1 d . . .
H22 H 0.3128 -0.0496 0.2882 0.030 Uiso 1 1 calc R . .
C23 C 0.1955(6) -0.0219(6) 0.1733(5) 0.0253(15) Uani 1 1 d . . .
H23 H 0.1402 -0.0973 0.1464 0.030 Uiso 1 1 calc R . .
C24 C 0.7407(6) 0.3366(6) 0.3680(6) 0.0340(17) Uani 1 1 d . . .
H24 H 0.7590 0.3520 0.3162 0.041 Uiso 1 1 calc R . .
C25 C 0.6302(6) 0.2588(6) 0.3386(5) 0.0348(17) Uani 1 1 d . . .
H25 H 0.5757 0.2241 0.2692 0.042 Uiso 1 1 calc R . .
C26 C 0.6008(6) 0.2328(6) 0.4135(5) 0.0253(15) Uani 1 1 d . . .
C27 C 0.6846(6) 0.2878(6) 0.5133(5) 0.0337(17) Uani 1 1 d . . .
H27 H 0.6686 0.2729 0.5661 0.040 Uiso 1 1 calc R . .
C28 C 0.7926(6) 0.3652(6) 0.5364(5) 0.0331(17) Uani 1 1 d . . .
H28 H 0.8475 0.4015 0.6056 0.040 Uiso 1 1 calc R . .
C29 C 0.543(4) 0.567(3) 0.395(4) 0.160(15) Uani 0.50 1 d P . .
C30 C 0.563(4) 0.565(4) 0.499(3) 0.172(15) Uani 0.50 1 d P . .
H30A H 0.5600 0.6399 0.5453 0.257 Uiso 0.50 1 calc PR . .
H30B H 0.6404 0.5534 0.5282 0.257 Uiso 0.50 1 calc PR . .
H30C H 0.5014 0.4998 0.4918 0.257 Uiso 0.50 1 calc PR . .
C31 C 0.485(3) 0.525(2) 0.9364(17) 0.083(8) Uani 0.50 1 d P . .
C32 C 0.398(3) 0.527(3) 0.838(2) 0.157(15) Uani 0.50 1 d P . .
H32A H 0.3616 0.5905 0.8559 0.236 Uiso 0.50 1 calc PR . .
H32B H 0.3369 0.4511 0.7981 0.236 Uiso 0.50 1 calc PR . .
H32C H 0.4413 0.5411 0.7967 0.236 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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
O2 Co1 O2 180.000(1) . 2_776
O2 Co1 O1 89.71(17) . 2_776
O2 Co1 O1 90.29(17) 2_776 2_776
O2 Co1 O1 90.29(17) . .
O2 Co1 O1 89.71(17) 2_776 .
O1 Co1 O1 180.000(1) 2_776 .
O2 Co1 N1 90.22(19) . .
O2 Co1 N1 89.78(19) 2_776 .
O1 Co1 N1 88.08(19) 2_776 .
O1 Co1 N1 91.92(19) . .
O2 Co1 N1 89.78(19) . 2_776
O2 Co1 N1 90.22(19) 2_776 2_776
O1 Co1 N1 91.92(19) 2_776 2_776
O1 Co1 N1 88.08(19) . 2_776
N1 Co1 N1 180.000(1) . 2_776
O4 Co2 O4 180.00(14) . 2_565
O4 Co2 N2 90.07(19) . 2_565
O4 Co2 N2 89.93(19) 2_565 2_565
O4 Co2 N2 89.93(19) . .
O4 Co2 N2 90.07(19) 2_565 .
N2 Co2 N2 180.0 2_565 .
O4 Co2 O3 88.78(17) . .
O4 Co2 O3 91.22(17) 2_565 .
N2 Co2 O3 90.55(19) 2_565 .
N2 Co2 O3 89.45(19) . .
O4 Co2 O3 91.22(17) . 2_565
O4 Co2 O3 88.78(17) 2_565 2_565
N2 Co2 O3 89.45(19) 2_565 2_565
N2 Co2 O3 90.55(19) . 2_565
O3 Co2 O3 180.0 . 2_565
O8 Co3 O8 180.0(3) 2 .
O8 Co3 N3 90.70(19) 2 2
O8 Co3 N3 89.30(19) . 2
O8 Co3 N3 89.30(19) 2 .
O8 Co3 N3 90.70(19) . .
N3 Co3 N3 180.0(4) 2 .
O8 Co3 O9 93.73(17) 2 .
O8 Co3 O9 86.27(17) . .
N3 Co3 O9 92.75(18) 2 .
N3 Co3 O9 87.25(18) . .
O8 Co3 O9 86.27(17) 2 2
O8 Co3 O9 93.73(17) . 2
N3 Co3 O9 87.25(18) 2 2
N3 Co3 O9 92.75(18) . 2
O9 Co3 O9 180.0(4) . 2
O10 Co4 O10 180.000(1) 2_766 .
O10 Co4 O11 86.85(17) 2_766 2_766
O10 Co4 O11 93.15(17) . 2_766
O10 Co4 O11 93.15(17) 2_766 .
O10 Co4 O11 86.85(17) . .
O11 Co4 O11 180.000(1) 2_766 .
O10 Co4 N4 91.18(18) 2_766 .
O10 Co4 N4 88.82(18) . .
O11 Co4 N4 94.76(19) 2_766 .
O11 Co4 N4 85.24(19) . .
O10 Co4 N4 88.82(18) 2_766 2_766
O10 Co4 N4 91.18(18) . 2_766
O11 Co4 N4 85.24(19) 2_766 2_766
O11 Co4 N4 94.76(19) . 2_766
N4 Co4 N4 180.0 . 2_766
C9 N1 C5 115.4(6) . .
C9 N1 Co1 125.1(4) . .
C5 N1 Co1 119.5(4) . .
C10 N2 C14 116.6(6) . .
C10 N2 Co2 122.6(4) . .
C14 N2 Co2 120.7(4) . .
C19 N3 C23 114.8(5) . .
C19 N3 Co3 125.9(4) . .
C23 N3 Co3 119.1(4) . .
C28 N4 C24 114.8(6) . .
C28 N4 Co4 124.0(5) . .
C24 N4 Co4 120.9(4) . .
C31 N6 C31 83(2) . 2_667
Co1 O1 H1B 110.2 . .
Co1 O1 H1C 110.4 . .
H1B O1 H1C 108.7 . .
Co1 O2 H2C 114.9 . .
Co1 O2 H2D 131.5 . .
H2C O2 H2D 108.3 . .
Co2 O3 H3B 108.6 . .
Co2 O3 H3C 108.8 . .
H3B O3 H3C 107.8 . .
S1 O4 Co2 136.2(3) . .
Co3 O8 H8A 109.5 . .
Co3 O8 H8B 109.5 . .
H8A O8 H8B 109.5 . .
Co3 O9 H9B 110.4 . .
Co3 O9 H9C 110.3 . .
H9B O9 H9C 108.7 . .
Co4 O10 H10B 111.8 . .
Co4 O10 H10C 111.8 . .
H10B O10 H10C 109.6 . .
S2 O11 Co4 131.2(3) . .
H15B O15 H15C 108.4 . .
O5 S1 O6 110.0(3) . .
O5 S1 O7 111.1(3) . .
O6 S1 O7 109.1(3) . .
O5 S1 O4 109.2(3) . .
O6 S1 O4 109.9(3) . .
O7 S1 O4 107.5(3) . .
O14' S2 O13' 129(4) . .
O14' S2 O13 61(2) . .
O13' S2 O13 124(3) . .
O14' S2 O14 129.0(17) . .
O13' S2 O14 13(4) . .
O13 S2 O14 111.8(8) . .
O14' S2 O12 48(2) . .
O13' S2 O12 99(3) . .
O13 S2 O12 108.3(6) . .
O14 S2 O12 108.0(7) . .
O14' S2 O11 118.9(14) . .
O13' S2 O11 106(3) . .
O13 S2 O11 110.8(4) . .
O14 S2 O11 110.8(7) . .
O12 S2 O11 107.0(4) . .
O14' S2 O12' 101(2) . .
O13' S2 O12' 97(3) . .
O13 S2 O12' 40.1(15) . .
O14 S2 O12' 84.1(17) . .
O12 S2 O12' 147.0(15) . .
O11 S2 O12' 96.4(11) . .
C12 C1 C7 125.2(5) . .
C12 C1 C2 117.1(5) . .
C7 C1 C2 116.9(5) . .
C4 C2 C3 120.3(6) 2_675 .
C4 C2 C1 119.6(6) 2_675 .
C3 C2 C1 120.0(6) . .
C2 C3 C4 120.2(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C2 C4 C3 119.5(6) 2_675 .
C2 C4 H4 120.2 2_675 .
C3 C4 H4 120.2 . .
N1 C5 C6 123.8(6) . .
N1 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
C5 C6 C7 120.1(6) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C8 116.5(6) . .
C6 C7 C1 120.6(6) . .
C8 C7 C1 122.8(6) . .
C9 C8 C7 119.0(6) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
N1 C9 C8 125.3(6) . .
N1 C9 H9 117.4 . .
C8 C9 H9 117.4 . .
N2 C10 C11 123.6(6) . .
N2 C10 H10 118.2 . .
C11 C10 H10 118.2 . .
C10 C11 C12 119.6(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 117.0(6) . .
C13 C12 C1 119.8(6) . .
C11 C12 C1 123.2(6) . .
C14 C13 C12 120.2(6) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
N2 C14 C13 123.0(6) . .
N2 C14 H14 118.5 . .
C13 C14 H14 118.5 . .
C21 C15 C26 124.7(5) . .
C21 C15 C16 118.1(5) . .
C26 C15 C16 116.7(5) . .
C17 C16 C18 119.6(6) . 2_656
C17 C16 C15 119.7(6) . .
C18 C16 C15 120.6(6) 2_656 .
C18 C17 C16 121.1(6) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C16 119.3(6) . 2_656
C17 C18 H18 120.3 . .
C16 C18 H18 120.3 2_656 .
N3 C19 C20 125.5(6) . .
N3 C19 H19 117.2 . .
C20 C19 H19 117.2 . .
C19 C20 C21 118.4(6) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
C20 C21 C22 117.8(6) . .
C20 C21 C15 122.3(6) . .
C22 C21 C15 119.9(6) . .
C23 C22 C21 119.2(6) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
N3 C23 C22 124.2(6) . .
N3 C23 H23 117.9 . .
C22 C23 H23 117.9 . .
N4 C24 C25 124.5(6) . .
N4 C24 H24 117.7 . .
C25 C24 H24 117.7 . .
C24 C25 C26 119.2(7) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 117.0(6) . .
C27 C26 C15 120.7(6) . .
C25 C26 C15 122.2(6) . .
C26 C27 C28 120.3(6) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
N4 C28 C27 124.2(7) . .
N4 C28 H28 117.9 . .
C27 C28 H28 117.9 . .
N5 C29 C30 160(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N6 C31 C32 147(3) . .
N6 C31 N6 97(2) . 2_667
C32 C31 N6 116(3) . 2_667
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.098(4) .
Co1 O2 2.098(4) 2_776
Co1 O1 2.103(4) 2_776
Co1 O1 2.103(4) .
Co1 N1 2.155(5) .
Co1 N1 2.155(5) 2_776
Co2 O4 2.060(4) .
Co2 O4 2.060(4) 2_565
Co2 N2 2.132(5) 2_565
Co2 N2 2.132(5) .
Co2 O3 2.169(4) .
Co2 O3 2.169(4) 2_565
Co3 O8 2.103(4) 2
Co3 O8 2.103(4) .
Co3 N3 2.109(5) 2
Co3 N3 2.109(5) .
Co3 O9 2.198(4) .
Co3 O9 2.198(4) 2
Co4 O10 2.147(4) 2_766
Co4 O10 2.147(4) .
Co4 O11 2.150(4) 2_766
Co4 O11 2.150(4) .
Co4 N4 2.158(5) .
Co4 N4 2.158(5) 2_766
N1 C9 1.324(8) .
N1 C5 1.351(8) .
N2 C10 1.341(8) .
N2 C14 1.350(8) .
N3 C19 1.340(8) .
N3 C23 1.365(8) .
N4 C28 1.336(8) .
N4 C24 1.338(8) .
N5 C29 1.14(4) .
N6 C31 1.16(3) .
N6 C31 1.91(3) 2_667
O1 H1B 0.8498 .
O1 H1C 0.8500 .
O2 H2C 0.8500 .
O2 H2D 0.8500 .
O3 H3B 0.8500 .
O3 H3C 0.8499 .
O4 S1 1.481(4) .
O5 S1 1.459(6) .
O6 S1 1.465(5) .
O7 S1 1.480(5) .
O8 H8A 0.9600 .
O8 H8B 0.9600 .
O9 H9B 0.8500 .
O9 H9C 0.8499 .
O10 H10B 0.8501 .
O10 H10C 0.8500 .
O11 S2 1.499(4) .
O12 S2 1.495(9) .
O13 S2 1.440(9) .
O14 S2 1.467(15) .
O12' S2 1.80(5) .
O13' S2 1.38(8) .
O14' S2 1.27(3) .
O15 H15B 0.8500 .
O15 H15C 0.8500 .
C1 C12 1.407(8) .
C1 C7 1.412(8) .
C1 C2 1.442(8) .
C2 C4 1.379(9) 2_675
C2 C3 1.381(9) .
C3 C4 1.385(9) .
C3 H3 0.9300 .
C4 C2 1.379(9) 2_675
C4 H4 0.9300 .
C5 C6 1.362(9) .
C5 H5 0.9300 .
C6 C7 1.384(9) .
C6 H6 0.9300 .
C7 C8 1.398(8) .
C8 C9 1.364(9) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.374(9) .
C10 H10 0.9300 .
C11 C12 1.391(9) .
C11 H11 0.9300 .
C12 C13 1.386(9) .
C13 C14 1.371(9) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C21 1.408(8) .
C15 C26 1.420(8) .
C15 C16 1.436(8) .
C16 C17 1.392(9) .
C16 C18 1.393(9) 2_656
C17 C18 1.379(9) .
C17 H17 0.9300 .
C18 C16 1.393(9) 2_656
C18 H18 0.9300 .
C19 C20 1.380(9) .
C19 H19 0.9300 .
C20 C21 1.393(9) .
C20 H20 0.9300 .
C21 C22 1.397(9) .
C22 C23 1.372(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.374(9) .
C24 H24 0.9300 .
C25 C26 1.384(9) .
C25 H25 0.9300 .
C26 C27 1.359(9) .
C27 C28 1.372(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.49(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.52(4) .
C31 N6 1.91(3) 2_667
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 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_4
O2 Co1 N1 C9 27.7(5) . .
O2 Co1 N1 C9 -152.3(5) 2_776 .
O1 Co1 N1 C9 -62.0(5) 2_776 .
O1 Co1 N1 C9 118.0(5) . .
N1 Co1 N1 C9 100(100) 2_776 .
O2 Co1 N1 C5 -155.2(5) . .
O2 Co1 N1 C5 24.8(5) 2_776 .
O1 Co1 N1 C5 115.1(5) 2_776 .
O1 Co1 N1 C5 -64.9(5) . .
N1 Co1 N1 C5 -83(100) 2_776 .
O4 Co2 N2 C10 29.8(5) . .
O4 Co2 N2 C10 -150.2(5) 2_565 .
N2 Co2 N2 C10 -132(100) 2_565 .
O3 Co2 N2 C10 -59.0(5) . .
O3 Co2 N2 C10 121.0(5) 2_565 .
O4 Co2 N2 C14 -151.8(5) . .
O4 Co2 N2 C14 28.2(5) 2_565 .
N2 Co2 N2 C14 46(100) 2_565 .
O3 Co2 N2 C14 119.4(5) . .
O3 Co2 N2 C14 -60.6(5) 2_565 .
O8 Co3 N3 C19 141.2(5) 2 .
O8 Co3 N3 C19 -38.8(5) . .
N3 Co3 N3 C19 58(63) 2 .
O9 Co3 N3 C19 -125.0(5) . .
O9 Co3 N3 C19 55.0(5) 2 .
O8 Co3 N3 C23 -44.3(5) 2 .
O8 Co3 N3 C23 135.7(5) . .
N3 Co3 N3 C23 -127(63) 2 .
O9 Co3 N3 C23 49.5(5) . .
O9 Co3 N3 C23 -130.5(5) 2 .
O10 Co4 N4 C28 7.5(5) 2_766 .
O10 Co4 N4 C28 -172.5(5) . .
O11 Co4 N4 C28 -79.5(5) 2_766 .
O11 Co4 N4 C28 100.5(5) . .
N4 Co4 N4 C28 -136(100) 2_766 .
O10 Co4 N4 C24 -166.3(5) 2_766 .
O10 Co4 N4 C24 13.7(5) . .
O11 Co4 N4 C24 106.7(5) 2_766 .
O11 Co4 N4 C24 -73.3(5) . .
N4 Co4 N4 C24 50(100) 2_766 .
O4 Co2 O4 S1 103(100) 2_565 .
N2 Co2 O4 S1 -96.4(4) 2_565 .
N2 Co2 O4 S1 83.6(4) . .
O3 Co2 O4 S1 173.1(4) . .
O3 Co2 O4 S1 -6.9(4) 2_565 .
O10 Co4 O11 S2 -148.2(4) 2_766 .
O10 Co4 O11 S2 31.8(4) . .
O11 Co4 O11 S2 19(100) 2_766 .
N4 Co4 O11 S2 120.9(4) . .
N4 Co4 O11 S2 -59.1(4) 2_766 .
Co2 O4 S1 O5 -103.4(5) . .
Co2 O4 S1 O6 17.4(5) . .
Co2 O4 S1 O7 136.0(4) . .
Co4 O11 S2 O14' 1(3) . .
Co4 O11 S2 O13' -154(4) . .
Co4 O11 S2 O13 68.6(7) . .
Co4 O11 S2 O14 -166.7(7) . .
Co4 O11 S2 O12 -49.2(7) . .
Co4 O11 S2 O12' 107.2(19) . .
C12 C1 C2 C4 -128.0(7) . 2_675
C7 C1 C2 C4 61.6(8) . 2_675
C12 C1 C2 C3 54.7(9) . .
C7 C1 C2 C3 -115.7(7) . .
C4 C2 C3 C4 -1.3(11) 2_675 .
C1 C2 C3 C4 176.0(6) . .
C2 C3 C4 C2 1.3(11) . 2_675
C9 N1 C5 C6 1.0(10) . .
Co1 N1 C5 C6 -176.4(5) . .
N1 C5 C6 C7 -1.1(11) . .
C5 C6 C7 C8 0.3(10) . .
C5 C6 C7 C1 -178.7(6) . .
C12 C1 C7 C6 -153.7(7) . .
C2 C1 C7 C6 15.8(9) . .
C12 C1 C7 C8 27.3(10) . .
C2 C1 C7 C8 -163.2(6) . .
C6 C7 C8 C9 0.5(9) . .
C1 C7 C8 C9 179.5(6) . .
C5 N1 C9 C8 -0.1(10) . .
Co1 N1 C9 C8 177.1(5) . .
C7 C8 C9 N1 -0.6(10) . .
C14 N2 C10 C11 0.0(10) . .
Co2 N2 C10 C11 178.5(5) . .
N2 C10 C11 C12 0.9(10) . .
C10 C11 C12 C13 -0.6(10) . .
C10 C11 C12 C1 176.2(6) . .
C7 C1 C12 C13 -158.4(6) . .
C2 C1 C12 C13 32.1(9) . .
C7 C1 C12 C11 24.8(10) . .
C2 C1 C12 C11 -144.7(6) . .
C11 C12 C13 C14 -0.6(10) . .
C1 C12 C13 C14 -177.5(6) . .
C10 N2 C14 C13 -1.3(10) . .
Co2 N2 C14 C13 -179.8(5) . .
C12 C13 C14 N2 1.6(11) . .
C21 C15 C16 C17 117.7(7) . .
C26 C15 C16 C17 -54.2(9) . .
C21 C15 C16 C18 -59.4(9) . 2_656
C26 C15 C16 C18 128.7(7) . 2_656
C18 C16 C17 C18 0.3(11) 2_656 .
C15 C16 C17 C18 -176.8(6) . .
C16 C17 C18 C16 -0.3(11) . 2_656
C23 N3 C19 C20 1.4(9) . .
Co3 N3 C19 C20 176.1(5) . .
N3 C19 C20 C21 0.7(10) . .
C19 C20 C21 C22 -2.7(9) . .
C19 C20 C21 C15 179.4(6) . .
C26 C15 C21 C20 -26.9(10) . .
C16 C15 C21 C20 162.0(6) . .
C26 C15 C21 C22 155.3(6) . .
C16 C15 C21 C22 -15.8(9) . .
C20 C21 C22 C23 2.5(9) . .
C15 C21 C22 C23 -179.6(6) . .
C19 N3 C23 C22 -1.6(9) . .
Co3 N3 C23 C22 -176.7(5) . .
C21 C22 C23 N3 -0.4(10) . .
C28 N4 C24 C25 0.4(10) . .
Co4 N4 C24 C25 174.8(5) . .
N4 C24 C25 C26 -0.8(11) . .
C24 C25 C26 C27 0.6(10) . .
C24 C25 C26 C15 -175.7(6) . .
C21 C15 C26 C27 156.2(7) . .
C16 C15 C26 C27 -32.5(9) . .
C21 C15 C26 C25 -27.6(10) . .
C16 C15 C26 C25 143.7(7) . .
C25 C26 C27 C28 -0.1(11) . .
C15 C26 C27 C28 176.3(6) . .
C24 N4 C28 C27 0.2(10) . .
Co4 N4 C28 C27 -174.0(5) . .
C26 C27 C28 N4 -0.3(11) . .
C31 N6 C31 C32 178(4) 2_667 .
C31 N6 C31 N6 0.000(1) 2_667 2_667
