#------------------------------------------------------------------------------
#$Date: 2019-10-23 06:15:44 +0300 (Wed, 23 Oct 2019) $
#$Revision: 219461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234749.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_7234749
loop_
_publ_author_name
'Han, Defang'
'Huang, Kun'
'Li, Xianglin'
'Peng, Mengni'
'Jing, Linhai'
'Yu, Baoyi'
'Chen, Zeqin'
'Qin, Dabin'
_publ_section_title
;
 Temperature-induced structural diversity of metal--organic frameworks and
 their applications in selective sensing of nitrobenzene and
 electrocatalyzing the oxygen evolution reaction
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33890
_journal_paper_doi               10.1039/C9RA07031A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C76 H52 Co2 N8 O10, 4(H2 O)'
_chemical_formula_sum            'C76 H60 Co2 N8 O14'
_chemical_formula_weight         1427.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.18(2)
_cell_angle_beta                 107.255(19)
_cell_angle_gamma                107.055(19)
_cell_formula_units_Z            1
_cell_length_a                   10.336(8)
_cell_length_b                   12.301(10)
_cell_length_c                   14.368(11)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.61
_cell_volume                     1587(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    0.601
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+2.1399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4495
_reflns_number_total             5811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra07031a2.cif
_cod_data_source_block           mo_siacidco_0m-auto
_cod_database_code               7234749
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of O7
 At 1.5 times of:
  {H6A,H6B} of O6, {H4A,H4B} of O4
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Free rotating group:
 O6(H6A,H6B)
2.c Rotating group:
 O4(H4A,H4B)
2.d Ternary CH refined with riding coordinates:
 C25(H25), C32(H32)
2.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C12(H12), C17(H17), C19(H19), C20(H20), C14(H14),
 C30(H30), C29(H29), C28(H28), C27(H27), C37(H37), C36(H36), C35(H35), C34(H34),
  C4(H4), C2(H2), C1(H1), C7(H7), C9(H9), C10(H10), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co2 Co 1.0000 0.5000 1.0000 0.02331(16) Uani 1 2 d S T P
Co1 Co 0.5000 0.5000 1.0000 0.02126(16) Uani 1 2 d S T P
O3 O 0.7901(2) 0.38546(19) 0.89278(16) 0.0298(5) Uani 1 1 d . . .
O0AA O 0.1609(2) 0.2039(2) 0.7601(2) 0.0520(8) Uani 1 1 d . . .
O1 O 0.3226(2) 0.37978(19) 0.86729(16) 0.0288(5) Uani 1 1 d . . .
O2 O 0.6539(2) 0.42639(19) 0.97803(16) 0.0287(5) Uani 1 1 d . . .
O4 O 0.9345(2) 0.6181(2) 1.08354(17) 0.0333(5) Uani 1 1 d . . .
H4A H 0.9988 0.6530 1.1454 0.050 Uiso 1 1 d GR . .
H4B H 0.8516 0.5801 1.0866 0.050 Uiso 1 1 d GR . .
O6 O -0.0646(3) 0.2748(3) 0.7059(2) 0.0544(7) Uani 1 1 d . . .
H6A H -0.1367 0.2249 0.6532 0.082 Uiso 1 1 d G . .
H6B H 0.0042 0.2487 0.7190 0.082 Uiso 1 1 d G . .
N3 N 0.5573(3) 0.6093(2) 0.90981(19) 0.0283(6) Uani 1 1 d . . .
N4 N 0.5367(3) 0.6522(2) 0.76537(19) 0.0278(6) Uani 1 1 d . . .
N1 N 1.0163(3) 0.6042(2) 0.8951(2) 0.0311(6) Uani 1 1 d . . .
N2 N 0.9915(3) 0.6564(2) 0.7538(2) 0.0305(6) Uani 1 1 d . . .
C22 C 0.6690(3) 0.3706(3) 0.9010(2) 0.0213(6) Uani 1 1 d . . .
C23 C 0.5317(3) 0.2813(3) 0.8090(2) 0.0226(6) Uani 1 1 d . . .
C24 C 0.4066(3) 0.2183(3) 0.8432(2) 0.0236(6) Uani 1 1 d . . .
C21 C 0.2867(3) 0.2700(3) 0.8214(2) 0.0259(7) Uani 1 1 d . . .
C11 C 0.4660(3) 0.6036(3) 0.8209(2) 0.0310(7) Uani 1 1 d . . .
H11 H 0.3649 0.5701 0.7993 0.037 Uiso 1 1 calc R . .
C13 C 0.6840(3) 0.6917(3) 0.8230(3) 0.0332(8) Uani 1 1 d . . .
H13 H 0.7607 0.7291 0.8048 0.040 Uiso 1 1 calc R . .
C12 C 0.6943(3) 0.6653(3) 0.9107(2) 0.0304(7) Uani 1 1 d . . .
H12 H 0.7816 0.6824 0.9643 0.036 Uiso 1 1 calc R . .
C15 C 0.4712(4) 0.6527(3) 0.6626(2) 0.0299(7) Uani 1 1 d . . .
C16 C 0.4884(3) 0.5746(3) 0.5827(2) 0.0261(7) Uani 1 1 d . . .
C17 C 0.5621(3) 0.4973(3) 0.5998(2) 0.0278(7) Uani 1 1 d . . .
H17 H 0.6026 0.4951 0.6661 0.033 Uiso 1 1 calc R . .
C18 C 0.5765(3) 0.4231(3) 0.5196(2) 0.0261(7) Uani 1 1 d . . .
C19 C 0.6564(4) 0.3475(3) 0.5365(3) 0.0327(8) Uani 1 1 d . . .
H19 H 0.6998 0.3465 0.6029 0.039 Uiso 1 1 calc R . .
C20 C 0.6711(4) 0.2769(3) 0.4585(3) 0.0373(8) Uani 1 1 d . . .
H20 H 0.7248 0.2290 0.4719 0.045 Uiso 1 1 calc R . .
C14 C 0.3950(4) 0.7242(3) 0.6432(3) 0.0368(8) Uani 1 1 d . . .
H14 H 0.3863 0.7738 0.6968 0.044 Uiso 1 1 calc R . .
C25 C 0.3496(3) 0.0804(3) 0.7915(2) 0.0269(7) Uani 1 1 d . . .
H25 H 0.2677 0.0374 0.8082 0.032 Uiso 1 1 calc R . .
C26 C 0.3080(3) 0.0547(3) 0.6770(2) 0.0276(7) Uani 1 1 d . . .
C31 C 0.4240(3) 0.1090(3) 0.6498(2) 0.0260(7) Uani 1 1 d . . .
C30 C 0.4056(4) 0.0873(3) 0.5479(2) 0.0335(8) Uani 1 1 d . . .
H30 H 0.4835 0.1220 0.5298 0.040 Uiso 1 1 calc R . .
C29 C 0.2695(4) 0.0128(3) 0.4723(3) 0.0408(9) Uani 1 1 d . . .
H29 H 0.2568 -0.0021 0.4035 0.049 Uiso 1 1 calc R . .
C28 C 0.1545(4) -0.0385(3) 0.4990(3) 0.0409(9) Uani 1 1 d . . .
H28 H 0.0638 -0.0870 0.4481 0.049 Uiso 1 1 calc R . .
C27 C 0.1726(4) -0.0185(3) 0.6015(3) 0.0361(8) Uani 1 1 d . . .
H27 H 0.0946 -0.0539 0.6193 0.043 Uiso 1 1 calc R . .
C32 C 0.5640(3) 0.1836(3) 0.7418(2) 0.0246(7) Uani 1 1 d . . .
H32 H 0.6450 0.2192 0.7213 0.030 Uiso 1 1 calc R . .
C33 C 0.5943(3) 0.0994(3) 0.8016(2) 0.0277(7) Uani 1 1 d . . .
C38 C 0.4779(4) 0.0434(3) 0.8289(2) 0.0294(7) Uani 1 1 d . . .
C37 C 0.4874(4) -0.0377(3) 0.8819(3) 0.0388(8) Uani 1 1 d . . .
H37 H 0.4101 -0.0750 0.8997 0.047 Uiso 1 1 calc R . .
C36 C 0.6133(5) -0.0635(3) 0.9089(3) 0.0504(10) Uani 1 1 d . . .
H36 H 0.6206 -0.1176 0.9454 0.061 Uiso 1 1 calc R . .
C35 C 0.7271(5) -0.0092(3) 0.8817(3) 0.0487(10) Uani 1 1 d . . .
H35 H 0.8106 -0.0274 0.8997 0.058 Uiso 1 1 calc R . .
C34 C 0.7183(4) 0.0725(3) 0.8277(3) 0.0383(8) Uani 1 1 d . . .
H34 H 0.7954 0.1087 0.8094 0.046 Uiso 1 1 calc R . .
C4 C 0.9585(4) 0.5671(3) 0.7948(2) 0.0308(7) Uani 1 1 d . . .
H4 H 0.9009 0.4880 0.7561 0.037 Uiso 1 1 calc R . .
C2 C 1.0738(5) 0.7587(3) 0.8357(3) 0.0557(12) Uani 1 1 d . . .
H2 H 1.1118 0.8361 0.8331 0.067 Uiso 1 1 calc R . .
C1 C 1.0878(5) 0.7242(3) 0.9202(3) 0.0573(12) Uani 1 1 d . . .
H1 H 1.1395 0.7755 0.9869 0.069 Uiso 1 1 calc R . .
C5 C 0.9431(3) 0.6513(3) 0.6474(2) 0.0290(7) Uani 1 1 d . . .
C6 C 0.9739(3) 0.5740(3) 0.5758(2) 0.0271(7) Uani 1 1 d . . .
C7 C 1.0522(3) 0.5021(3) 0.6018(2) 0.0301(7) Uani 1 1 d . . .
H7 H 1.0877 0.5037 0.6698 0.036 Uiso 1 1 calc R . .
C8 C 1.0789(3) 0.4280(3) 0.5295(2) 0.0287(7) Uani 1 1 d . . .
C9 C 1.1557(4) 0.3533(3) 0.5571(3) 0.0343(8) Uani 1 1 d . . .
H9 H 1.1903 0.3549 0.6251 0.041 Uiso 1 1 calc R . .
C10 C 1.1796(4) 0.2797(3) 0.4862(3) 0.0387(8) Uani 1 1 d . . .
H10 H 1.2289 0.2306 0.5057 0.046 Uiso 1 1 calc R . .
C3 C 0.8705(4) 0.7224(3) 0.6177(3) 0.0361(8) Uani 1 1 d . . .
H3 H 0.8535 0.7728 0.6659 0.043 Uiso 1 1 calc R . .
O7 O -0.0136(14) -0.0137(12) 0.1848(10) 0.361(7) Uiso 1 1 d . . .
H7A H 0.0607 0.0456 0.2282 0.433 Uiso 1 1 d R . .
H7B H -0.0615 -0.0545 0.1115 0.433 Uiso 1 1 d 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'
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'
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
O3 Co2 O3 180.0 . 2_767
O3 Co2 N1 88.58(11) . .
O3 Co2 N1 91.42(11) . 2_767
O3 Co2 N1 91.42(11) 2_767 .
O3 Co2 N1 88.58(11) 2_767 2_767
O4 Co2 O3 82.77(10) . 2_767
O4 Co2 O3 97.23(10) . .
O4 Co2 O3 97.23(10) 2_767 2_767
O4 Co2 O3 82.77(10) 2_767 .
O4 Co2 O4 180.0 . 2_767
O4 Co2 N1 91.45(11) . .
O4 Co2 N1 91.45(11) 2_767 2_767
O4 Co2 N1 88.55(11) 2_767 .
O4 Co2 N1 88.55(11) . 2_767
N1 Co2 N1 180.00(16) . 2_767
O1 Co1 O1 180.00(11) . 2_667
O1 Co1 O2 83.94(10) . 2_667
O1 Co1 O2 83.94(10) 2_667 .
O1 Co1 O2 96.06(10) . .
O1 Co1 O2 96.06(10) 2_667 2_667
O1 Co1 N3 91.70(11) . 2_667
O1 Co1 N3 91.70(11) 2_667 .
O1 Co1 N3 88.30(11) . .
O1 Co1 N3 88.30(11) 2_667 2_667
O2 Co1 O2 180.00(10) . 2_667
O2 Co1 N3 92.36(10) . 2_667
O2 Co1 N3 92.36(10) 2_667 .
O2 Co1 N3 87.64(10) 2_667 2_667
O2 Co1 N3 87.64(10) . .
N3 Co1 N3 180.0 2_667 .
C22 O3 Co2 128.28(19) . .
C21 O1 Co1 132.1(2) . .
C22 O2 Co1 134.76(19) . .
Co2 O4 H4A 110.4 . .
Co2 O4 H4B 110.4 . .
H4A O4 H4B 108.5 . .
H6A O6 H6B 109.4 . .
C11 N3 Co1 124.0(2) . .
C11 N3 C12 105.0(3) . .
C12 N3 Co1 127.6(2) . .
C11 N4 C13 106.7(3) . .
C11 N4 C15 126.2(3) . .
C13 N4 C15 126.9(3) . .
C4 N1 Co2 128.3(2) . .
C4 N1 C1 104.7(3) . .
C1 N1 Co2 127.0(2) . .
C4 N2 C2 105.7(3) . .
C4 N2 C5 128.6(3) . .
C2 N2 C5 125.5(3) . .
O3 C22 O2 123.9(3) . .
O3 C22 C23 117.0(2) . .
O2 C22 C23 119.0(2) . .
C22 C23 C24 112.0(2) . .
C22 C23 C32 112.9(2) . .
C24 C23 C32 109.1(2) . .
C21 C24 C23 111.2(3) . .
C21 C24 C25 113.7(2) . .
C25 C24 C23 108.7(2) . .
O0AA C21 O1 123.5(3) . .
O0AA C21 C24 119.3(3) . .
O1 C21 C24 117.3(3) . .
N3 C11 N4 111.9(3) . .
N3 C11 H11 124.1 . .
N4 C11 H11 124.1 . .
N4 C13 H13 126.9 . .
C12 C13 N4 106.2(3) . .
C12 C13 H13 126.9 . .
N3 C12 H12 124.9 . .
C13 C12 N3 110.3(3) . .
C13 C12 H12 124.9 . .
N4 C15 C16 117.5(3) . .
C14 C15 N4 120.2(3) . .
C14 C15 C16 122.3(3) . .
C17 C16 C15 123.7(3) . .
C17 C16 C18 119.4(3) . 2_666
C18 C16 C15 116.9(3) 2_666 .
C16 C17 H17 119.2 . .
C16 C17 C18 121.7(3) . .
C18 C17 H17 119.2 . .
C17 C18 C16 118.9(3) . 2_666
C17 C18 C19 122.2(3) . .
C19 C18 C16 118.9(3) . 2_666
C18 C19 H19 119.1 . .
C20 C19 C18 121.8(3) . .
C20 C19 H19 119.1 . .
C19 C20 H20 119.9 . .
C19 C20 C14 120.2(3) . 2_666
C14 C20 H20 119.9 2_666 .
C15 C14 C20 119.9(3) . 2_666
C15 C14 H14 120.0 . .
C20 C14 H14 120.0 2_666 .
C24 C25 H25 111.6 . .
C26 C25 C24 109.1(3) . .
C26 C25 H25 111.6 . .
C38 C25 C24 106.5(2) . .
C38 C25 H25 111.6 . .
C38 C25 C26 106.3(2) . .
C31 C26 C25 113.3(3) . .
C27 C26 C25 126.6(3) . .
C27 C26 C31 120.1(3) . .
C26 C31 C32 112.9(3) . .
C30 C31 C26 120.1(3) . .
C30 C31 C32 127.0(3) . .
C31 C30 H30 120.2 . .
C31 C30 C29 119.7(3) . .
C29 C30 H30 120.2 . .
C30 C29 H29 119.9 . .
C28 C29 C30 120.2(3) . .
C28 C29 H29 119.9 . .
C29 C28 H28 119.8 . .
C29 C28 C27 120.5(3) . .
C27 C28 H28 119.8 . .
C26 C27 C28 119.5(3) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C23 C32 H32 111.8 . .
C31 C32 C23 107.4(2) . .
C31 C32 H32 111.8 . .
C33 C32 C23 108.2(2) . .
C33 C32 C31 105.6(2) . .
C33 C32 H32 111.8 . .
C38 C33 C32 113.1(3) . .
C34 C33 C32 127.0(3) . .
C34 C33 C38 119.9(3) . .
C33 C38 C25 112.8(3) . .
C37 C38 C25 127.0(3) . .
C37 C38 C33 120.2(3) . .
C38 C37 H37 120.2 . .
C38 C37 C36 119.6(4) . .
C36 C37 H37 120.2 . .
C37 C36 H36 119.9 . .
C35 C36 C37 120.2(4) . .
C35 C36 H36 119.9 . .
C36 C35 H35 119.7 . .
C36 C35 C34 120.6(4) . .
C34 C35 H35 119.7 . .
C33 C34 C35 119.5(4) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
N1 C4 N2 112.6(3) . .
N1 C4 H4 123.7 . .
N2 C4 H4 123.7 . .
N2 C2 H2 126.9 . .
C1 C2 N2 106.1(3) . .
C1 C2 H2 126.9 . .
N1 C1 H1 124.5 . .
C2 C1 N1 110.9(3) . .
C2 C1 H1 124.5 . .
C6 C5 N2 120.0(3) . .
C3 C5 N2 118.6(3) . .
C3 C5 C6 121.4(3) . .
C5 C6 C8 117.3(3) . 2_766
C7 C6 C5 124.3(3) . .
C7 C6 C8 118.4(3) . 2_766
C6 C7 H7 118.9 . .
C8 C7 C6 122.2(3) . .
C8 C7 H7 118.9 . .
C7 C8 C6 119.4(3) . 2_766
C7 C8 C9 121.4(3) . .
C9 C8 C6 119.3(3) . 2_766
C8 C9 H9 119.3 . .
C10 C9 C8 121.3(3) . .
C10 C9 H9 119.3 . .
C9 C10 H10 120.0 . .
C9 C10 C3 120.1(3) . 2_766
C3 C10 H10 120.0 2_766 .
C5 C3 C10 120.6(3) . 2_766
C5 C3 H3 119.7 . .
C10 C3 H3 119.7 2_766 .
H7A O7 H7B 141.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O3 2.109(2) 2_767
Co2 O3 2.109(2) .
Co2 O4 2.096(2) .
Co2 O4 2.096(2) 2_767
Co2 N1 2.171(3) .
Co2 N1 2.171(3) 2_767
Co1 O1 2.104(2) .
Co1 O1 2.104(2) 2_667
Co1 O2 2.117(2) .
Co1 O2 2.117(2) 2_667
Co1 N3 2.121(3) 2_667
Co1 N3 2.121(3) .
O3 C22 1.255(4) .
O0AA C21 1.246(4) .
O1 C21 1.269(4) .
O2 C22 1.261(4) .
O4 H4A 0.8662 .
O4 H4B 0.8656 .
O6 H6A 0.8498 .
O6 H6B 0.8504 .
N3 C11 1.318(4) .
N3 C12 1.377(4) .
N4 C11 1.343(4) .
N4 C13 1.379(4) .
N4 C15 1.433(4) .
N1 C4 1.310(4) .
N1 C1 1.361(5) .
N2 C4 1.349(4) .
N2 C2 1.377(5) .
N2 C5 1.444(4) .
C22 C23 1.542(4) .
C23 C24 1.566(4) .
C23 C32 1.571(4) .
C24 C21 1.532(4) .
C24 C25 1.563(4) .
C11 H11 0.9300 .
C13 H13 0.9300 .
C13 C12 1.343(5) .
C12 H12 0.9300 .
C15 C16 1.437(5) .
C15 C14 1.356(5) .
C16 C17 1.397(5) .
C16 C18 1.434(4) 2_666
C17 H17 0.9300 .
C17 C18 1.398(4) .
C18 C16 1.434(4) 2_666
C18 C19 1.423(5) .
C19 H19 0.9300 .
C19 C20 1.354(5) .
C20 H20 0.9300 .
C20 C14 1.413(5) 2_666
C14 C20 1.413(5) 2_666
C14 H14 0.9300 .
C25 H25 0.9800 .
C25 C26 1.514(4) .
C25 C38 1.510(5) .
C26 C31 1.395(4) .
C26 C27 1.388(4) .
C31 C30 1.380(5) .
C31 C32 1.516(4) .
C30 H30 0.9300 .
C30 C29 1.397(5) .
C29 H29 0.9300 .
C29 C28 1.373(6) .
C28 H28 0.9300 .
C28 C27 1.390(5) .
C27 H27 0.9300 .
C32 H32 0.9800 .
C32 C33 1.512(5) .
C33 C38 1.404(5) .
C33 C34 1.380(5) .
C38 C37 1.376(5) .
C37 H37 0.9300 .
C37 C36 1.392(6) .
C36 H36 0.9300 .
C36 C35 1.376(6) .
C35 H35 0.9300 .
C35 C34 1.391(5) .
C34 H34 0.9300 .
C4 H4 0.9300 .
C2 H2 0.9300 .
C2 C1 1.344(6) .
C1 H1 0.9300 .
C5 C6 1.435(5) .
C5 C3 1.360(5) .
C6 C7 1.394(5) .
C6 C8 1.440(4) 2_766
C7 H7 0.9300 .
C7 C8 1.392(5) .
C8 C6 1.440(4) 2_766
C8 C9 1.419(5) .
C9 H9 0.9300 .
C9 C10 1.357(5) .
C10 H10 0.9300 .
C10 C3 1.420(5) 2_766
C3 C10 1.420(5) 2_766
C3 H3 0.9300 .
O7 H7A 0.8499 .
O7 H7B 0.9720 .
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
Co2 O3 C22 O2 1.2(4) . .
Co2 O3 C22 C23 179.26(19) . .
Co2 N1 C4 N2 -179.7(2) . .
Co2 N1 C1 C2 -179.3(3) . .
Co1 O1 C21 O0AA 160.5(3) . .
Co1 O1 C21 C24 -19.9(4) . .
Co1 O2 C22 O3 141.7(3) . .
Co1 O2 C22 C23 -36.3(4) . .
Co1 N3 C11 N4 -160.4(2) . .
Co1 N3 C12 C13 159.2(2) . .
O3 C22 C23 C24 149.1(3) . .
O3 C22 C23 C32 25.5(4) . .
O2 C22 C23 C24 -32.8(4) . .
O2 C22 C23 C32 -156.4(3) . .
N4 C13 C12 N3 0.4(4) . .
N4 C15 C16 C17 1.4(5) . .
N4 C15 C16 C18 -179.4(3) . 2_666
N4 C15 C14 C20 -179.1(3) . 2_666
N2 C2 C1 N1 -0.7(6) . .
N2 C5 C6 C7 -1.3(5) . .
N2 C5 C6 C8 179.3(3) . 2_766
N2 C5 C3 C10 -179.8(3) . 2_766
C22 C23 C24 C21 104.2(3) . .
C22 C23 C24 C25 -130.0(3) . .
C22 C23 C32 C31 -175.2(2) . .
C22 C23 C32 C33 71.3(3) . .
C23 C24 C21 O0AA 117.3(3) . .
C23 C24 C21 O1 -62.3(3) . .
C23 C24 C25 C26 -53.5(3) . .
C23 C24 C25 C38 60.8(3) . .
C23 C32 C33 C38 58.7(3) . .
C23 C32 C33 C34 -123.0(3) . .
C24 C23 C32 C31 59.7(3) . .
C24 C23 C32 C33 -53.8(3) . .
C24 C25 C26 C31 59.6(3) . .
C24 C25 C26 C27 -123.1(3) . .
C24 C25 C38 C33 -60.9(3) . .
C24 C25 C38 C37 120.6(3) . .
C21 C24 C25 C26 70.9(3) . .
C21 C24 C25 C38 -174.8(2) . .
C11 N3 C12 C13 -0.4(4) . .
C11 N4 C13 C12 -0.3(4) . .
C11 N4 C15 C16 -106.6(4) . .
C11 N4 C15 C14 72.7(4) . .
C13 N4 C11 N3 0.0(4) . .
C13 N4 C15 C16 67.3(4) . .
C13 N4 C15 C14 -113.4(4) . .
C12 N3 C11 N4 0.2(4) . .
C15 N4 C11 N3 175.0(3) . .
C15 N4 C13 C12 -175.2(3) . .
C15 C16 C17 C18 -179.8(3) . .
C16 C15 C14 C20 0.2(5) . 2_666
C16 C17 C18 C16 -1.0(5) . 2_666
C16 C17 C18 C19 177.4(3) . .
C16 C18 C19 C20 -0.9(5) 2_666 .
C17 C18 C19 C20 -179.3(3) . .
C18 C16 C17 C18 1.1(5) 2_666 .
C18 C19 C20 C14 -0.7(5) . 2_666
C14 C15 C16 C17 -177.9(3) . .
C14 C15 C16 C18 1.3(5) . 2_666
C25 C24 C21 O0AA -5.7(4) . .
C25 C24 C21 O1 174.6(3) . .
C25 C26 C31 C30 175.6(3) . .
C25 C26 C31 C32 -1.3(4) . .
C25 C26 C27 C28 -176.2(3) . .
C25 C38 C37 C36 178.7(3) . .
C26 C25 C38 C33 55.3(3) . .
C26 C25 C38 C37 -123.2(3) . .
C26 C31 C30 C29 1.4(5) . .
C26 C31 C32 C23 -58.6(3) . .
C26 C31 C32 C33 56.6(3) . .
C31 C26 C27 C28 1.0(5) . .
C31 C30 C29 C28 0.0(5) . .
C31 C32 C33 C38 -56.0(3) . .
C31 C32 C33 C34 122.3(3) . .
C30 C31 C32 C23 124.7(3) . .
C30 C31 C32 C33 -120.0(3) . .
C30 C29 C28 C27 -1.0(5) . .
C29 C28 C27 C26 0.5(5) . .
C27 C26 C31 C30 -1.9(5) . .
C27 C26 C31 C32 -178.8(3) . .
C32 C23 C24 C21 -130.2(3) . .
C32 C23 C24 C25 -4.3(3) . .
C32 C31 C30 C29 177.8(3) . .
C32 C33 C38 C25 0.1(4) . .
C32 C33 C38 C37 178.8(3) . .
C32 C33 C34 C35 -178.8(3) . .
C33 C38 C37 C36 0.3(5) . .
C38 C25 C26 C31 -54.9(3) . .
C38 C25 C26 C27 122.4(3) . .
C38 C33 C34 C35 -0.6(5) . .
C38 C37 C36 C35 -0.7(5) . .
C37 C36 C35 C34 0.4(6) . .
C36 C35 C34 C33 0.2(5) . .
C34 C33 C38 C25 -178.3(3) . .
C34 C33 C38 C37 0.4(5) . .
C4 N1 C1 C2 -0.4(5) . .
C4 N2 C2 C1 1.5(5) . .
C4 N2 C5 C6 -59.2(5) . .
C4 N2 C5 C3 121.8(4) . .
C2 N2 C4 N1 -1.9(4) . .
C2 N2 C5 C6 126.5(4) . .
C2 N2 C5 C3 -52.5(5) . .
C1 N1 C4 N2 1.4(4) . .
C5 N2 C4 N1 -177.1(3) . .
C5 N2 C2 C1 176.9(4) . .
C5 C6 C7 C8 179.7(3) . .
C6 C5 C3 C10 1.2(5) . 2_766
C6 C7 C8 C6 0.8(5) . 2_766
C6 C7 C8 C9 -178.5(3) . .
C6 C8 C9 C10 -0.4(5) 2_766 .
C7 C8 C9 C10 178.9(3) . .
C8 C6 C7 C8 -0.8(5) 2_766 .
C8 C9 C10 C3 1.0(5) . 2_766
C3 C5 C6 C7 177.7(3) . .
C3 C5 C6 C8 -1.8(5) . 2_766
