#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:59:53 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233921 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/61/7236105.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_7236105
loop_
_publ_author_name
'Bala, Sukhen'
'Mondal, Indranil'
'Goswami, Arijit'
'Pal, Ujjwal'
'Mondal, Raju'
_publ_section_title
;
 Co-MOF as a sacrificial template: manifesting a new Co3O4/TiO2 system
 with a p--n heterojunction for photocatalytic hydrogen evolution
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              20288
_journal_paper_doi               10.1039/C5TA05210F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C68 H64 Co2 N8 O14'
_chemical_formula_weight         1335.13
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.132(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.226(7)
_cell_length_b                   13.456(2)
_cell_length_c                   33.945(7)
_cell_measurement_reflns_used    14708
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.202
_cell_volume                     16393(5)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.2029
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            93123
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001),wR2(int)= 0.0923 before correction'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         14029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0803
_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)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                5685
_reflns_number_total             14029
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5ta05210f2.cif
_cod_data_source_block           12sb007_0m_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        16394(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7236105
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 0.00961(2) 0.31545(6) 0.04214(3) 0.0548(3) Uani 1 1 d .
Co2 Co 0.28975(2) 0.38202(6) 0.46733(3) 0.0514(3) Uani 1 1 d .
O5B O 0.26213(12) 0.3689(3) 0.40031(12) 0.0634(12) Uani 1 1 d .
O6C O 0.21829(11) 0.3357(3) -0.01576(14) 0.0635(12) Uani 1 1 d .
O3C O 0.11850(11) 0.2859(3) 0.04194(14) 0.0655(12) Uani 1 1 d .
H3CA H 0.0982 0.2988 0.0440 0.098 Uiso 1 1 calc R
O6B O 0.22392(13) 0.3805(4) 0.32096(13) 0.0905(16) Uani 1 1 d .
H6BA H 0.2405 0.3934 0.3432 0.136 Uiso 1 1 calc R
O1B O 0.02423(13) 0.3761(4) 0.09889(14) 0.0763(14) Uani 1 1 d .
O1C O 0.04867(10) 0.3215(3) 0.01738(14) 0.0605(12) Uani 1 1 d .
N2A N -0.04400(14) 0.4194(4) -0.03132(18) 0.0616(15) Uani 1 1 d .
H2AA H -0.0291 0.4132 -0.0452 0.074 Uiso 1 1 calc R
O2C O 0.01632(12) 0.3453(4) -0.05005(15) 0.0791(14) Uani 1 1 d .
O2B O 0.06344(13) 0.2583(4) 0.10729(14) 0.0871(16) Uani 1 1 d .
O4B O 0.23739(10) 0.2982(3) 0.44170(13) 0.0599(11) Uani 1 1 d .
C21B C 0.20679(17) 0.2742(5) 0.36923(18) 0.0532(16) Uani 1 1 d .
N1A N -0.03429(13) 0.3983(4) 0.00986(17) 0.0550(14) Uani 1 1 d .
O3B O 0.12198(12) 0.2473(4) 0.17259(13) 0.0781(14) Uani 1 1 d .
H3BA H 0.1073 0.2328 0.1493 0.117 Uiso 1 1 calc R
C1A C -0.06472(17) 0.4190(5) 0.0196(2) 0.0573(17) Uani 1 1 d .
C12C C 0.18163(16) 0.2321(5) 0.0282(2) 0.0600(18) Uani 1 1 d .
H12A H 0.1974 0.1889 0.0187 0.072 Uiso 1 1 calc R
H12B H 0.1762 0.1979 0.0506 0.072 Uiso 1 1 calc R
C22C C 0.22082(17) 0.3739(5) 0.0217(2) 0.0534(16) Uani 1 1 d .
C23B C 0.23677(17) 0.3173(5) 0.40486(19) 0.0487(16) Uani 1 1 d .
C12B C 0.16667(19) 0.3165(6) 0.2504(2) 0.078(2) Uani 1 1 d .
H12C H 0.1707 0.2640 0.2329 0.094 Uiso 1 1 calc R
H12D H 0.1857 0.3665 0.2533 0.094 Uiso 1 1 calc R
N7A N -0.01030(14) 0.1768(4) 0.04049(18) 0.0621(15) Uani 1 1 d .
C11C C 0.14530(16) 0.2475(4) -0.0079(2) 0.0497(16) Uani 1 1 d .
C1C C 0.04568(18) 0.3240(5) -0.0214(2) 0.0564(17) Uani 1 1 d .
C2C C 0.07974(16) 0.2963(4) -0.0310(2) 0.0514(16) Uani 1 1 d .
C3C C 0.11463(17) 0.2767(4) 0.0012(2) 0.0488(16) Uani 1 1 d .
C1B C 0.0519(2) 0.3294(5) 0.1215(2) 0.0548(17) Uani 1 1 d .
C18A C -0.06708(17) -0.0473(5) -0.0005(2) 0.070(2) Uani 1 1 d .
H18A H -0.0570 -0.0723 -0.0212 0.084 Uiso 1 1 calc R
H18B H -0.0668 -0.1017 0.0184 0.084 Uiso 1 1 calc R
C16A C -0.04172(17) 0.0337(5) 0.0243(2) 0.0584(17) Uani 1 1 d .
C22B C 0.20161(19) 0.3086(5) 0.3273(2) 0.0660(19) Uani 1 1 d .
C10C C 0.14134(19) 0.2272(5) -0.0501(2) 0.0629(18) Uani 1 1 d .
C13C C 0.20357(16) 0.3268(5) 0.0463(2) 0.0536(17) Uani 1 1 d .
C19C C 0.22706(18) 0.4570(6) 0.0990(2) 0.0647(19) Uani 1 1 d .
N8A N -0.00339(15) 0.1184(5) 0.0743(2) 0.0789(18) Uani 1 1 d .
H8AA H 0.0115 0.1345 0.0989 0.095 Uiso 1 1 calc R
C14B C 0.1501(2) 0.1946(6) 0.2993(2) 0.076(2) Uani 1 1 d .
C15A C -0.03333(17) 0.1237(5) 0.0095(2) 0.0603(18) Uani 1 1 d .
C14C C 0.20718(16) 0.3679(6) 0.0862(2) 0.0598(18) Uani 1 1 d .
C20C C 0.24482(16) 0.5018(5) 0.0737(2) 0.0592(18) Uani 1 1 d .
H20A H 0.2585 0.5596 0.0828 0.071 Uiso 1 1 calc R
C2B C 0.07356(18) 0.3670(5) 0.16410(19) 0.0590(18) Uani 1 1 d .
C5B C 0.1292(2) 0.3630(6) 0.2274(2) 0.072(2) Uani 1 1 d .
C13B C 0.17271(19) 0.2733(6) 0.29326(19) 0.0663(19) Uani 1 1 d .
C5C C 0.1068(2) 0.2492(5) -0.0838(2) 0.0655(19) Uani 1 1 d .
C3A C -0.07860(19) 0.4504(4) -0.0480(2) 0.0612(18) Uani 1 1 d .
C15C C 0.19001(18) 0.3242(6) 0.1131(2) 0.079(2) Uani 1 1 d .
H15A H 0.1763 0.2660 0.1050 0.095 Uiso 1 1 calc R
C9C C 0.1701(2) 0.1826(5) -0.0627(3) 0.075(2) Uani 1 1 d .
H9CA H 0.1928 0.1660 -0.0423 0.090 Uiso 1 1 calc R
C4B C 0.10813(19) 0.3264(6) 0.1883(2) 0.0641(18) Uani 1 1 d .
C13A C -0.10658(16) -0.0168(4) -0.0226(2) 0.0512(16) Uani 1 1 d .
C21C C 0.24231(16) 0.4619(5) 0.0359(2) 0.0536(17) Uani 1 1 d .
C9A C -0.0962(2) 0.4768(6) -0.0932(2) 0.089(2) Uani 1 1 d .
H9AA H -0.0786 0.4667 -0.1073 0.134 Uiso 1 1 calc R
H9AB H -0.1038 0.5452 -0.0956 0.134 Uiso 1 1 calc R
H9AC H -0.1176 0.4354 -0.1058 0.134 Uiso 1 1 calc R
C6C C 0.1014(2) 0.2303(6) -0.1262(2) 0.087(2) Uani 1 1 d .
H6CA H 0.0789 0.2445 -0.1474 0.105 Uiso 1 1 calc R
C4C C 0.07717(18) 0.2852(5) -0.0719(2) 0.0611(18) Uani 1 1 d .
H4CA H 0.0549 0.3022 -0.0928 0.073 Uiso 1 1 calc R
C19B C 0.1557(2) 0.1588(6) 0.3398(2) 0.077(2) Uani 1 1 d .
C18B C 0.1332(3) 0.0842(7) 0.3474(3) 0.125(4) Uani 1 1 d .
H18C H 0.1373 0.0616 0.3745 0.150 Uiso 1 1 calc R
C2A C -0.09324(16) 0.4528(4) -0.0156(2) 0.0564(17) Uani 1 1 d .
C21A C -0.0476(2) 0.1607(6) -0.0357(2) 0.095(3) Uani 1 1 d .
H21A H -0.0372 0.2250 -0.0371 0.142 Uiso 1 1 calc R
H21B H -0.0743 0.1654 -0.0452 0.142 Uiso 1 1 calc R
H21C H -0.0403 0.1151 -0.0532 0.142 Uiso 1 1 calc R
C18C C 0.2311(2) 0.4984(8) 0.1383(3) 0.106(3) Uani 1 1 d .
H18D H 0.2450 0.5561 0.1471 0.128 Uiso 1 1 calc R
C17A C -0.0219(2) 0.0333(6) 0.0660(2) 0.077(2) Uani 1 1 d .
C7C C 0.1311(3) 0.1896(7) -0.1351(3) 0.103(3) Uani 1 1 d .
H7CA H 0.1287 0.1786 -0.1630 0.124 Uiso 1 1 calc R
C15B C 0.1212(3) 0.1520(6) 0.2660(2) 0.104(3) Uani 1 1 d .
H15B H 0.1169 0.1735 0.2387 0.124 Uiso 1 1 calc R
C16C C 0.1937(2) 0.3679(8) 0.1510(3) 0.101(3) Uani 1 1 d .
H16A H 0.1819 0.3392 0.1680 0.122 Uiso 1 1 calc R
C20B C 0.1832(2) 0.2017(5) 0.3739(2) 0.073(2) Uani 1 1 d .
H20B H 0.1857 0.1806 0.4008 0.087 Uiso 1 1 calc R
C8C C 0.1647(2) 0.1644(6) -0.1035(3) 0.090(2) Uani 1 1 d .
H8CA H 0.1835 0.1347 -0.1108 0.108 Uiso 1 1 calc R
C16B C 0.0993(3) 0.0796(8) 0.2732(3) 0.168(6) Uani 1 1 d .
H16B H 0.0802 0.0527 0.2507 0.202 Uiso 1 1 calc R
C8A C -0.06520(18) 0.4070(6) 0.0631(2) 0.087(2) Uani 1 1 d .
H8AB H -0.0415 0.3824 0.0810 0.130 Uiso 1 1 calc R
H8AC H -0.0844 0.3607 0.0629 0.130 Uiso 1 1 calc R
H8AD H -0.0701 0.4700 0.0734 0.130 Uiso 1 1 calc R
C11B C 0.0794(3) 0.4811(7) 0.2216(3) 0.104(3) Uani 1 1 d .
C3B C 0.0595(2) 0.4426(6) 0.1805(2) 0.086(2) Uani 1 1 d .
H3BB H 0.0366 0.4701 0.1648 0.103 Uiso 1 1 calc R
C17C C 0.2142(3) 0.4528(9) 0.1641(3) 0.127(4) Uani 1 1 d .
H17A H 0.2169 0.4799 0.1902 0.152 Uiso 1 1 calc R
C6B C 0.1151(3) 0.4434(6) 0.2437(2) 0.087(2) Uani 1 1 d .
C10B C 0.0647(3) 0.5605(9) 0.2386(3) 0.176(6) Uani 1 1 d .
H10A H 0.0411 0.5850 0.2239 0.211 Uiso 1 1 calc R
C22A C -0.0190(3) -0.0396(7) 0.1008(3) 0.136(4) Uani 1 1 d .
H22A H -0.0019 -0.0145 0.1268 0.204 Uiso 1 1 calc R
H22B H -0.0101 -0.1023 0.0945 0.204 Uiso 1 1 calc R
H22C H -0.0431 -0.0485 0.1032 0.204 Uiso 1 1 calc R
C17B C 0.1046(3) 0.0446(9) 0.3135(4) 0.160(5) Uani 1 1 d .
H17B H 0.0893 -0.0047 0.3177 0.192 Uiso 1 1 calc R
C7B C 0.1345(3) 0.4876(7) 0.2831(3) 0.121(3) Uani 1 1 d .
H7BA H 0.1580 0.4645 0.2991 0.145 Uiso 1 1 calc R
C8B C 0.1188(4) 0.5637(9) 0.2976(3) 0.178(6) Uani 1 1 d .
H8BA H 0.1319 0.5913 0.3237 0.213 Uiso 1 1 calc R
C9B C 0.0847(4) 0.6004(10) 0.2755(4) 0.203(7) Uani 1 1 d .
H9BA H 0.0752 0.6537 0.2860 0.244 Uiso 1 1 calc R
O1W O 0.28336(16) 0.5469(5) 0.35078(17) 0.124(2) Uani 1 1 d .
O2W O 0.2590(3) 0.1457(8) 0.1597(3) 0.227(4) Uiso 1 1 d .
C12A C -0.13091(18) 0.0250(4) -0.0045(2) 0.0504(16) Uani 1 1 d .
C14A C -0.12669(19) -0.0273(5) -0.0639(2) 0.0586(17) Uani 1 1 d .
N6A N -0.16151(14) 0.0075(4) -0.07028(16) 0.0604(15) Uani 1 1 d .
H6AA H -0.1791 0.0088 -0.0943 0.073 Uiso 1 1 calc R
N5A N -0.16500(12) 0.0401(4) -0.03393(16) 0.0496(13) Uani 1 1 d .
C19A C -0.12474(18) 0.0547(5) 0.0386(2) 0.074(2) Uani 1 1 d .
H19A H -0.1474 0.0811 0.0406 0.110 Uiso 1 1 calc R
H19B H -0.1057 0.1046 0.0470 0.110 Uiso 1 1 calc R
H19C H -0.1171 -0.0020 0.0567 0.110 Uiso 1 1 calc R
C20A C -0.1170(2) -0.0700(6) -0.0996(2) 0.090(2) Uani 1 1 d .
H20C H -0.1381 -0.0645 -0.1251 0.135 Uiso 1 1 calc R
H20D H -0.1103 -0.1387 -0.0941 0.135 Uiso 1 1 calc R
H20E H -0.0963 -0.0341 -0.1026 0.135 Uiso 1 1 calc R
C23C C 0.26144(17) 0.5136(5) 0.0090(2) 0.0578(18) Uani 1 1 d .
O5C O 0.28146(12) 0.5891(3) 0.02358(13) 0.0649(12) Uani 1 1 d .
O4C O 0.25726(11) 0.4793(3) -0.02670(14) 0.0633(12) Uani 1 1 d .
C7A C -0.13249(15) 0.4810(5) -0.0184(2) 0.068(2) Uani 1 1 d .
H7AA H -0.1311 0.5345 0.0012 0.082 Uiso 1 1 calc R
H7AB H -0.1459 0.5057 -0.0464 0.082 Uiso 1 1 calc R
C5A C -0.15354(16) 0.3974(5) -0.0093(2) 0.0556(17) Uani 1 1 d .
C6A C -0.16682(16) 0.3896(5) 0.0235(2) 0.0549(17) Uani 1 1 d .
C4A C -0.16563(17) 0.3108(5) -0.0333(2) 0.0571(17) Uani 1 1 d .
N4A N -0.18517(13) 0.3008(4) 0.01855(17) 0.0589(14) Uani 1 1 d .
H4AA H -0.1958 0.2787 0.0354 0.071 Uiso 1 1 calc R
N3A N -0.18469(13) 0.2522(4) -0.01572(16) 0.0523(13) Uani 1 1 d .
C10A C -0.16348(18) 0.4556(5) 0.0600(2) 0.075(2) Uani 1 1 d .
H10B H -0.1499 0.5144 0.0583 0.112 Uiso 1 1 calc R
H10C H -0.1505 0.4210 0.0856 0.112 Uiso 1 1 calc R
H10D H -0.1879 0.4738 0.0595 0.112 Uiso 1 1 calc R
C11A C -0.1588(2) 0.2818(5) -0.0727(2) 0.082(2) Uani 1 1 d .
H11A H -0.1704 0.2190 -0.0824 0.122 Uiso 1 1 calc R
H11B H -0.1324 0.2764 -0.0670 0.122 Uiso 1 1 calc R
H11C H -0.1690 0.3314 -0.0938 0.122 Uiso 1 1 calc R
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
O1C Co1 O1B 113.52(18) . .
O1C Co1 N1A 111.3(2) . .
O1B Co1 N1A 101.8(2) . .
O1C Co1 N7A 111.4(2) . .
O1B Co1 N7A 112.7(2) . .
N1A Co1 N7A 105.3(2) . .
N5A Co2 N3A 97.69(19) 8_556 8_556
N5A Co2 O5C 108.84(19) 8_556 6_566
N3A Co2 O5C 96.7(2) 8_556 6_566
N5A Co2 O5B 97.50(19) 8_556 .
N3A Co2 O5B 103.76(19) 8_556 .
O5C Co2 O5B 144.04(17) 6_566 .
N5A Co2 O4B 156.93(18) 8_556 .
N3A Co2 O4B 86.54(17) 8_556 .
O5C Co2 O4B 93.06(17) 6_566 .
O5B Co2 O4B 59.56(16) . .
N5A Co2 O4C 94.20(17) 8_556 6_566
N3A Co2 O4C 156.74(19) 8_556 6_566
O5C Co2 O4C 60.47(16) 6_566 6_566
O5B Co2 O4C 94.37(16) . 6_566
O4B Co2 O4C 90.31(15) . 6_566
N5A Co2 C23C 105.1(2) 8_556 6_566
N3A Co2 C23C 126.8(2) 8_556 6_566
O5C Co2 C23C 30.55(19) 6_566 6_566
O5B Co2 C23C 119.6(2) . 6_566
O4B Co2 C23C 89.98(18) . 6_566
O4C Co2 C23C 30.04(18) 6_566 6_566
C23B O5B Co2 91.9(4) . .
C3C O3C H3CA 109.5 . .
C22B O6B H6BA 109.5 . .
C1B O1B Co1 106.7(4) . .
C1C O1C Co1 129.2(4) . .
C3A N2A N1A 113.0(5) . .
C3A N2A H2AA 123.5 . .
N1A N2A H2AA 123.5 . .
C23B O4B Co2 89.5(4) . .
C20B C21B C22B 117.9(6) . .
C20B C21B C23B 122.9(6) . .
C22B C21B C23B 119.3(6) . .
C1A N1A N2A 105.0(5) . .
C1A N1A Co1 128.0(5) . .
N2A N1A Co1 124.4(4) . .
C4B O3B H3BA 109.5 . .
N1A C1A C2A 110.2(6) . .
N1A C1A C8A 121.9(6) . .
C2A C1A C8A 127.9(6) . .
C11C C12C C13C 115.7(5) . .
C11C C12C H12A 108.4 . .
C13C C12C H12A 108.4 . .
C11C C12C H12B 108.4 . .
C13C C12C H12B 108.4 . .
H12A C12C H12B 107.4 . .
O6C C22C C13C 120.2(6) . .
O6C C22C C21C 118.8(6) . .
C13C C22C C21C 121.0(6) . .
O5B C23B O4B 119.0(5) . .
O5B C23B C21B 122.6(6) . .
O4B C23B C21B 118.4(6) . .
C13B C12B C5B 117.5(6) . .
C13B C12B H12C 107.9 . .
C5B C12B H12C 107.9 . .
C13B C12B H12D 107.9 . .
C5B C12B H12D 107.9 . .
H12C C12B H12D 107.2 . .
C15A N7A N8A 104.2(5) . .
C15A N7A Co1 131.7(5) . .
N8A N7A Co1 124.0(5) . .
C3C C11C C10C 118.9(6) . .
C3C C11C C12C 118.3(6) . .
C10C C11C C12C 122.7(6) . .
O2C C1C O1C 123.2(6) . .
O2C C1C C2C 120.7(6) . .
O1C C1C C2C 116.1(6) . .
C4C C2C C3C 118.6(6) . .
C4C C2C C1C 119.0(6) . .
C3C C2C C1C 122.4(6) . .
O3C C3C C11C 117.3(6) . .
O3C C3C C2C 120.8(6) . .
C11C C3C C2C 121.8(6) . .
O2B C1B O1B 119.8(7) . .
O2B C1B C2B 119.8(7) . .
O1B C1B C2B 120.0(7) . .
C13A C18A C16A 115.2(5) . .
C13A C18A H18A 108.5 . .
C16A C18A H18A 108.5 . .
C13A C18A H18B 108.5 . .
C16A C18A H18B 108.5 . .
H18A C18A H18B 107.5 . .
C17A C16A C15A 105.4(6) . .
C17A C16A C18A 127.0(7) . .
C15A C16A C18A 127.6(7) . .
O6B C22B C13B 118.6(6) . .
O6B C22B C21B 120.4(6) . .
C13B C22B C21B 121.0(6) . .
C11C C10C C9C 123.6(7) . .
C11C C10C C5C 120.7(6) . .
C9C C10C C5C 115.8(7) . .
C22C C13C C14C 119.1(6) . .
C22C C13C C12C 116.6(6) . .
C14C C13C C12C 124.3(6) . .
C20C C19C C18C 119.6(7) . .
C20C C19C C14C 120.1(7) . .
C18C C19C C14C 120.2(7) . .
C17A N8A N7A 113.0(6) . .
C17A N8A H8AA 123.5 . .
N7A N8A H8AA 123.5 . .
C15B C14B C19B 117.4(7) . .
C15B C14B C13B 122.5(7) . .
C19B C14B C13B 120.1(6) . .
N7A C15A C16A 110.7(6) . .
N7A C15A C21A 122.2(6) . .
C16A C15A C21A 127.1(7) . .
C19C C14C C15C 118.4(7) . .
C19C C14C C13C 119.3(6) . .
C15C C14C C13C 122.3(7) . .
C21C C20C C19C 121.1(6) . .
C21C C20C H20A 119.5 . .
C19C C20C H20A 119.5 . .
C3B C2B C4B 118.5(6) . .
C3B C2B C1B 119.3(7) . .
C4B C2B C1B 122.2(7) . .
C4B C5B C6B 118.4(7) . .
C4B C5B C12B 119.0(7) . .
C6B C5B C12B 122.6(7) . .
C22B C13B C14B 119.0(6) . .
C22B C13B C12B 119.2(7) . .
C14B C13B C12B 121.7(6) . .
C6C C5C C4C 120.4(7) . .
C6C C5C C10C 122.9(7) . .
C4C C5C C10C 116.6(7) . .
N2A C3A C2A 106.5(6) . .
N2A C3A C9A 123.4(7) . .
C2A C3A C9A 130.0(6) . .
C16C C15C C14C 120.1(8) . .
C16C C15C H15A 119.9 . .
C14C C15C H15A 119.9 . .
C8C C9C C10C 120.9(7) . .
C8C C9C H9CA 119.5 . .
C10C C9C H9CA 119.5 . .
O3B C4B C5B 118.2(6) . .
O3B C4B C2B 118.9(6) . .
C5B C4B C2B 122.9(7) . .
C14A C13A C12A 105.7(5) . .
C14A C13A C18A 127.2(6) . .
C12A C13A C18A 127.1(6) . .
C20C C21C C22C 119.3(6) . .
C20C C21C C23C 119.6(6) . .
C22C C21C C23C 121.2(6) . .
C3A C9A H9AA 109.5 . .
C3A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C3A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7C C6C C5C 116.9(8) . .
C7C C6C H6CA 121.5 . .
C5C C6C H6CA 121.5 . .
C2C C4C C5C 123.0(6) . .
C2C C4C H4CA 118.5 . .
C5C C4C H4CA 118.5 . .
C20B C19B C18B 118.8(7) . .
C20B C19B C14B 119.2(7) . .
C18B C19B C14B 121.9(7) . .
C17B C18B C19B 118.7(9) . .
C17B C18B H18C 120.7 . .
C19B C18B H18C 120.7 . .
C1A C2A C3A 105.2(6) . .
C1A C2A C7A 127.0(7) . .
C3A C2A C7A 127.8(6) . .
C15A C21A H21A 109.5 . .
C15A C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C15A C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C17C C18C C19C 119.9(9) . .
C17C C18C H18D 120.0 . .
C19C C18C H18D 120.0 . .
N8A C17A C16A 106.6(6) . .
N8A C17A C22A 120.3(7) . .
C16A C17A C22A 133.0(7) . .
C6C C7C C8C 122.2(8) . .
C6C C7C H7CA 118.9 . .
C8C C7C H7CA 118.9 . .
C16B C15B C14B 120.7(8) . .
C16B C15B H15B 119.7 . .
C14B C15B H15B 119.7 . .
C17C C16C C15C 121.5(8) . .
C17C C16C H16A 119.2 . .
C15C C16C H16A 119.2 . .
C21B C20B C19B 122.5(6) . .
C21B C20B H20B 118.8 . .
C19B C20B H20B 118.8 . .
C9C C8C C7C 121.2(7) . .
C9C C8C H8CA 119.4 . .
C7C C8C H8CA 119.4 . .
C15B C16B C17B 121.9(9) . .
C15B C16B H16B 119.1 . .
C17B C16B H16B 119.1 . .
C1A C8A H8AB 109.5 . .
C1A C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C1A C8A H8AD 109.5 . .
H8AB C8A H8AD 109.5 . .
H8AC C8A H8AD 109.5 . .
C6B C11B C10B 120.1(9) . .
C6B C11B C3B 118.7(8) . .
C10B C11B C3B 121.1(9) . .
C2B C3B C11B 121.2(7) . .
C2B C3B H3BB 119.4 . .
C11B C3B H3BB 119.4 . .
C16C C17C C18C 119.8(9) . .
C16C C17C H17A 120.1 . .
C18C C17C H17A 120.1 . .
C5B C6B C11B 120.1(7) . .
C5B C6B C7B 123.3(8) . .
C11B C6B C7B 116.6(9) . .
C9B C10B C11B 120.4(10) . .
C9B C10B H10A 119.8 . .
C11B C10B H10A 119.8 . .
C17A C22A H22A 109.5 . .
C17A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C17A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C18B C17B C16B 119.4(9) . .
C18B C17B H17B 120.3 . .
C16B C17B H17B 120.3 . .
C8B C7B C6B 120.4(10) . .
C8B C7B H7BA 119.8 . .
C6B C7B H7BA 119.8 . .
C9B C8B C7B 122.1(10) . .
C9B C8B H8BA 118.9 . .
C7B C8B H8BA 118.9 . .
C10B C9B C8B 120.3(11) . .
C10B C9B H9BA 119.8 . .
C8B C9B H9BA 119.8 . .
N5A C12A C13A 110.7(5) . .
N5A C12A C19A 118.7(6) . .
C13A C12A C19A 130.5(6) . .
C13A C14A N6A 107.7(6) . .
C13A C14A C20A 131.8(6) . .
N6A C14A C20A 120.4(6) . .
C14A N6A N5A 111.4(5) . .
C14A N6A H6AA 124.3 . .
N5A N6A H6AA 124.3 . .
C12A N5A N6A 104.5(5) . .
C12A N5A Co2 132.1(4) . 8_455
N6A N5A Co2 122.4(4) . 8_455
C12A C19A H19A 109.5 . .
C12A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C12A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C14A C20A H20C 109.5 . .
C14A C20A H20D 109.5 . .
H20C C20A H20D 109.5 . .
C14A C20A H20E 109.5 . .
H20C C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
O4C C23C O5C 122.2(6) . .
O4C C23C C21C 119.0(6) . .
O5C C23C C21C 118.9(7) . .
O4C C23C Co2 66.1(3) . 6_565
O5C C23C Co2 56.4(3) . 6_565
C21C C23C Co2 172.8(5) . 6_565
C23C O5C Co2 93.0(4) . 6_565
C23C O4C Co2 83.9(4) . 6_565
C5A C7A C2A 113.2(5) . .
C5A C7A H7AA 108.9 . .
C2A C7A H7AA 108.9 . .
C5A C7A H7AB 108.9 . .
C2A C7A H7AB 108.9 . .
H7AA C7A H7AB 107.7 . .
C6A C5A C4A 105.5(6) . .
C6A C5A C7A 127.3(7) . .
C4A C5A C7A 127.2(7) . .
N4A C6A C5A 106.4(6) . .
N4A C6A C10A 121.1(6) . .
C5A C6A C10A 132.5(6) . .
N3A C4A C5A 110.5(6) . .
N3A C4A C11A 122.0(6) . .
C5A C4A C11A 127.5(6) . .
N3A N4A C6A 112.0(5) . .
N3A N4A H4AA 124.0 . .
C6A N4A H4AA 124.0 . .
N4A N3A C4A 105.7(5) . .
N4A N3A Co2 121.9(4) . 8_455
C4A N3A Co2 132.4(5) . 8_455
C6A C10A H10B 109.5 . .
C6A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C6A C10A H10D 109.5 . .
H10B C10A H10D 109.5 . .
H10C C10A H10D 109.5 . .
C4A C11A H11A 109.5 . .
C4A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C4A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1C 1.951(4) .
Co1 O1B 1.987(4) .
Co1 N1A 1.999(5) .
Co1 N7A 2.009(5) .
Co2 N5A 2.036(5) 8_556
Co2 N3A 2.040(5) 8_556
Co2 O5C 2.077(4) 6_566
Co2 O5B 2.161(4) .
Co2 O4B 2.200(4) .
Co2 O4C 2.289(4) 6_566
Co2 C23C 2.489(7) 6_566
O5B C23B 1.245(7) .
O6C C22C 1.343(7) .
O3C C3C 1.345(7) .
O3C H3CA 0.8200 .
O6B C22B 1.356(7) .
O6B H6BA 0.8200 .
O1B C1B 1.244(7) .
O1C C1C 1.284(7) .
N2A C3A 1.315(7) .
N2A N1A 1.347(6) .
N2A H2AA 0.8600 .
O2C C1C 1.238(7) .
O2B C1B 1.220(7) .
O4B C23B 1.269(6) .
C21B C20B 1.374(8) .
C21B C22B 1.443(8) .
C21B C23B 1.469(8) .
N1A C1A 1.344(7) .
O3B C4B 1.376(8) .
O3B H3BA 0.8200 .
C1A C2A 1.389(8) .
C1A C8A 1.492(9) .
C12C C11C 1.517(8) .
C12C C13C 1.532(8) .
C12C H12A 0.9700 .
C12C H12B 0.9700 .
C22C C13C 1.384(8) .
C22C C21C 1.428(8) .
C12B C13B 1.509(9) .
C12B C5B 1.510(9) .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
N7A C15A 1.326(8) .
N7A N8A 1.341(7) .
C11C C3C 1.369(8) .
C11C C10C 1.416(9) .
C1C C2C 1.493(9) .
C2C C4C 1.365(8) .
C2C C3C 1.428(8) .
C1B C2B 1.485(9) .
C18A C13A 1.494(8) .
C18A C16A 1.509(8) .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C16A C17A 1.356(9) .
C16A C15A 1.391(8) .
C22B C13B 1.380(9) .
C10C C9C 1.440(9) .
C10C C5C 1.448(9) .
C13C C14C 1.426(9) .
C19C C20C 1.401(8) .
C19C C18C 1.403(10) .
C19C C14C 1.406(9) .
N8A C17A 1.323(8) .
N8A H8AA 0.8600 .
C14B C15B 1.404(9) .
C14B C19B 1.404(9) .
C14B C13B 1.424(9) .
C15A C21A 1.522(9) .
C14C C15C 1.420(8) .
C20C C21C 1.364(8) .
C20C H20A 0.9300 .
C2B C3B 1.356(9) .
C2B C4B 1.405(8) .
C5B C4B 1.383(9) .
C5B C6B 1.405(10) .
C5C C6C 1.407(9) .
C5C C4C 1.413(9) .
C3A C2A 1.395(8) .
C3A C9A 1.491(9) .
C15C C16C 1.377(10) .
C15C H15A 0.9300 .
C9C C8C 1.353(10) .
C9C H9CA 0.9300 .
C13A C14A 1.356(8) .
C13A C12A 1.396(8) .
C21C C23C 1.520(8) .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C6C C7C 1.384(10) .
C6C H6CA 0.9300 .
C4C H4CA 0.9300 .
C19B C20B 1.391(9) .
C19B C18B 1.403(10) .
C18B C17B 1.390(12) .
C18B H18C 0.9300 .
C2A C7A 1.519(8) .
C21A H21A 0.9600 .
C21A H21B 0.9600 .
C21A H21C 0.9600 .
C18C C17C 1.399(10) .
C18C H18D 0.9300 .
C17A C22A 1.511(10) .
C7C C8C 1.401(11) .
C7C H7CA 0.9300 .
C15B C16B 1.360(11) .
C15B H15B 0.9300 .
C16C C17C 1.371(11) .
C16C H16A 0.9300 .
C20B H20B 0.9300 .
C8C H8CA 0.9300 .
C16B C17B 1.392(12) .
C16B H16B 0.9300 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C8A H8AD 0.9600 .
C11B C6B 1.408(11) .
C11B C10B 1.417(11) .
C11B C3B 1.435(10) .
C3B H3BB 0.9300 .
C17C H17A 0.9300 .
C6B C7B 1.417(10) .
C10B C9B 1.335(13) .
C10B H10A 0.9300 .
C22A H22A 0.9600 .
C22A H22B 0.9600 .
C22A H22C 0.9600 .
C17B H17B 0.9300 .
C7B C8B 1.362(13) .
C7B H7BA 0.9300 .
C8B C9B 1.354(14) .
C8B H8BA 0.9300 .
C9B H9BA 0.9300 .
C12A N5A 1.357(7) .
C12A C19A 1.457(8) .
C14A N6A 1.357(7) .
C14A C20A 1.499(8) .
N6A N5A 1.359(6) .
N6A H6AA 0.8600 .
N5A Co2 2.035(5) 8_455
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C20A H20C 0.9600 .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C23C O4C 1.253(7) .
C23C O5C 1.267(7) .
C23C Co2 2.489(7) 6_565
O5C Co2 2.077(4) 6_565
O4C Co2 2.289(4) 6_565
C7A C5A 1.478(8) .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C5A C6A 1.378(8) .
C5A C4A 1.405(8) .
C6A N4A 1.367(7) .
C6A C10A 1.492(8) .
C4A N3A 1.344(7) .
C4A C11A 1.500(9) .
N4A N3A 1.340(6) .
N4A H4AA 0.8600 .
N3A Co2 2.040(5) 8_455
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C10A H10D 0.9600 .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
