#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:41:14 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061058.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_7061058
loop_
_publ_author_name
'Ma, Zhen-Zhen'
'Ma, Yao'
'Liu, Bing'
'Xu, Ling'
'Jiao, Huan'
_publ_section_title
;
 A high-performance Co-MOF non-enzymatic electrochemical sensor for
 glucose detection
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21350
_journal_page_last               21358
_journal_paper_doi               10.1039/D1NJ04480J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C34 H38 Cl2 Co3 N2 O14'
_chemical_formula_weight         946.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28stb7
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7807(3)
_cell_length_b                   9.5182(3)
_cell_length_c                   17.9186(4)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.1290
_cell_measurement_theta_min      3.7280
_cell_volume                     2079.45(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELX-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.442
_diffrn_reflns_theta_min         5.897
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0659
_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)+(0.0883P)²+6.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3375
_reflns_number_total             4075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04480j2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7061058--7061059.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061058
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
Co1 Co 0.79711(5) 0.53641(9) 0.07172(4) 0.0349(2) Uani 1 1 d . . . . .
Co2 Co 1.0000 0.5000 0.0000 0.0329(3) Uani 1 2 d S . P . .
Cl1 Cl 0.69040(11) 0.6362(2) 0.13610(10) 0.0740(6) Uani 1 1 d . . . . .
C11 C 1.0454(3) 0.2793(6) 0.2162(2) 0.0357(11) Uani 1 1 d . . . . .
C12 C 1.0063(3) 0.2507(6) 0.2789(2) 0.0375(11) Uani 1 1 d . . . . .
H12 H 0.9342 0.2730 0.2755 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0728(3) 0.1899(6) 0.3462(2) 0.0366(11) Uani 1 1 d . . . . .
H13 H 1.0455 0.1714 0.3878 0.044 Uiso 1 1 calc R U . . .
C14 C 1.1813(3) 0.1559(6) 0.3519(2) 0.0371(11) Uani 1 1 d . . . . .
C15 C 1.2203(3) 0.1809(7) 0.2881(3) 0.0449(13) Uani 1 1 d . . . . .
H15 H 1.2920 0.1564 0.2912 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1535(4) 0.2416(7) 0.2204(3) 0.0442(13) Uani 1 1 d . . . . .
H16 H 1.1798 0.2573 0.1780 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9759(3) 0.3519(6) 0.1457(3) 0.0392(12) Uani 1 1 d . . . . .
C18 C 1.2541(3) 0.0936(6) 0.4254(3) 0.0388(11) Uani 1 1 d . . . . .
O11 O 0.8859(2) 0.4039(5) 0.15023(18) 0.0465(9) Uani 1 1 d . . . . .
O12 O 1.0095(3) 0.3613(4) 0.08699(18) 0.0465(9) Uani 1 1 d . . . . .
O13 O 1.2103(2) 0.0626(4) 0.47851(18) 0.0437(9) Uani 1 1 d . . . . .
O14 O 1.3532(2) 0.0745(5) 0.42933(19) 0.0471(9) Uani 1 1 d . . . . .
C21 C 0.9354(3) 0.8862(6) 0.0054(3) 0.0398(11) Uani 1 1 d . . . . .
C22 C 0.8914(4) 0.9945(7) -0.0457(3) 0.0459(13) Uani 1 1 d . . . . .
H22 H 0.8184 0.9908 -0.0763 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9556(4) 1.1086(7) -0.0515(3) 0.0436(13) Uani 1 1 d . . . . .
H23 H 0.9260 1.1813 -0.0861 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8657(4) 0.7629(7) 0.0114(3) 0.0486(14) Uani 1 1 d . . . . .
O21 O 0.9143(2) 0.6558(4) 0.05201(17) 0.0378(8) Uani 1 1 d . . . . .
O22 O 0.7654(3) 0.7666(6) -0.0200(3) 0.0783(15) Uani 1 1 d . . . . .
N1 N 0.5673(9) 1.2254(15) 0.1418(10) 0.076(3) Uani 0.5 1 d D U P A 1
C1 C 0.7109(13) 1.078(2) 0.0956(12) 0.111(6) Uani 0.5 1 d D U P A 1
H1 H 0.7849 1.0550 0.1122 0.133 Uiso 0.5 1 calc R U P A 1
C2 C 0.6831(10) 1.1938(16) 0.1408(9) 0.075(3) Uani 0.5 1 d D U P A 1
H2A H 0.7104 1.2792 0.1237 0.090 Uiso 0.5 1 calc R U P A 1
H2B H 0.7264 1.1792 0.1948 0.090 Uiso 0.5 1 calc R U P A 1
C3 C 0.5699(11) 1.3290(15) 0.2056(9) 0.080(3) Uani 0.5 1 d D U P A 1
H3A H 0.6116 1.2907 0.2551 0.120 Uiso 0.5 1 calc R U P A 1
H3B H 0.4963 1.3477 0.2063 0.120 Uiso 0.5 1 calc R U P A 1
H3C H 0.6033 1.4148 0.1961 0.120 Uiso 0.5 1 calc R U P A 1
C4 C 0.5175(12) 1.0916(16) 0.1580(11) 0.083(3) Uani 0.5 1 d D U P A 1
H4A H 0.4781 1.0478 0.1094 0.124 Uiso 0.5 1 calc R U P A 1
H4B H 0.4680 1.1111 0.1877 0.124 Uiso 0.5 1 calc R U P A 1
H4C H 0.5743 1.0296 0.1872 0.124 Uiso 0.5 1 calc R U P A 1
C5 C 0.5072(13) 1.2979(18) 0.0668(10) 0.078(3) Uani 0.5 1 d D U P A 1
H5A H 0.5494 1.3767 0.0588 0.117 Uiso 0.5 1 calc R U P A 1
H5B H 0.4372 1.3299 0.0696 0.117 Uiso 0.5 1 calc R U P A 1
H5C H 0.4965 1.2333 0.0240 0.117 Uiso 0.5 1 calc R U P A 1
O1 O 0.6559(11) 1.004(2) 0.0391(12) 0.181(7) Uani 0.5 1 d D U P A 1
H1A H 0.6604 0.9215 0.0522 0.272 Uiso 0.5 1 calc R U P A 1
C4A C 0.4721(11) 1.0958(15) 0.1348(8) 0.063(2) Uani 0.5 1 d D U P B 2
H4AA H 0.4825 1.0718 0.1885 0.094 Uiso 0.5 1 calc R U P B 2
H4AB H 0.4952 1.0188 0.1088 0.094 Uiso 0.5 1 calc R U P B 2
H4AC H 0.3960 1.1152 0.1095 0.094 Uiso 0.5 1 calc R U P B 2
N1A N 0.5394(9) 1.2244(15) 0.1306(8) 0.063(2) Uani 0.5 1 d D U P B 2
C2A C 0.4955(12) 1.3371(16) 0.1728(7) 0.073(2) Uani 0.5 1 d D U P B 2
H2AA H 0.5223 1.4273 0.1611 0.088 Uiso 0.5 1 calc R U P B 2
H2AB H 0.4162 1.3384 0.1515 0.088 Uiso 0.5 1 calc R U P B 2
C3A C 0.5045(13) 1.2561(18) 0.0437(7) 0.057(3) Uani 0.5 1 d D U P B 2
H3AA H 0.4741 1.1730 0.0150 0.085 Uiso 0.5 1 calc R U P B 2
H3AB H 0.5671 1.2862 0.0287 0.085 Uiso 0.5 1 calc R U P B 2
H3AC H 0.4503 1.3292 0.0323 0.085 Uiso 0.5 1 calc R U P B 2
C5A C 0.6577(11) 1.1944(19) 0.1639(8) 0.066(3) Uani 0.5 1 d D U P B 2
H5AA H 0.6703 1.1456 0.2127 0.100 Uiso 0.5 1 calc R U P B 2
H5AB H 0.6980 1.2811 0.1725 0.100 Uiso 0.5 1 calc R U P B 2
H5AC H 0.6817 1.1370 0.1281 0.100 Uiso 0.5 1 calc R U P B 2
C1A C 0.5244(14) 1.3227(18) 0.2598(8) 0.086(3) Uani 0.5 1 d D U P B 2
H1AA H 0.5689 1.3868 0.2942 0.103 Uiso 0.5 1 calc R U P B 2
O1A O 0.4804(10) 1.2088(14) 0.2840(6) 0.093(3) Uani 0.5 1 d D U P B 2
H1AB H 0.5057 1.2012 0.3317 0.139 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O13 Co1 O11 111.07(17) 4_565 . ?
O13 Co1 O21 112.87(13) 4_565 . ?
O11 Co1 O21 100.86(14) . . ?
O13 Co1 Cl1 111.57(11) 4_565 . ?
O11 Co1 Cl1 102.25(11) . . ?
O21 Co1 Cl1 117.02(12) . . ?
O12 Co2 O12 180.0 3_765 . ?
O12 Co2 O14 85.26(15) 3_765 4_565 ?
O12 Co2 O14 94.74(15) . 4_565 ?
O12 Co2 O14 94.74(15) 3_765 2_755 ?
O12 Co2 O14 85.26(15) . 2_755 ?
O14 Co2 O14 180.00(18) 4_565 2_755 ?
O12 Co2 O21 87.94(13) 3_765 . ?
O12 Co2 O21 92.06(13) . . ?
O14 Co2 O21 90.85(13) 4_565 . ?
O14 Co2 O21 89.15(13) 2_755 . ?
O12 Co2 O21 92.06(13) 3_765 3_765 ?
O12 Co2 O21 87.94(13) . 3_765 ?
O14 Co2 O21 89.15(13) 4_565 3_765 ?
O14 Co2 O21 90.85(13) 2_755 3_765 ?
O21 Co2 O21 180.0 . 3_765 ?
C12 C11 C16 119.6(4) . . ?
C12 C11 C17 120.9(4) . . ?
C16 C11 C17 119.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 C18 120.0(4) . . ?
C15 C14 C18 120.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O12 C17 O11 124.6(4) . . ?
O12 C17 C11 118.8(4) . . ?
O11 C17 C11 116.6(4) . . ?
O14 C18 O13 125.7(4) . . ?
O14 C18 C14 117.3(4) . . ?
O13 C18 C14 117.0(4) . . ?
C17 O11 Co1 122.6(3) . . ?
C17 O12 Co2 137.6(4) . . ?
C18 O13 Co1 119.1(3) . 4_666 ?
C18 O14 Co2 143.4(3) . 2_745 ?
C22 C21 C23 120.2(5) . 3_775 ?
C22 C21 C24 120.0(4) . . ?
C23 C21 C24 119.8(5) 3_775 . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C21 119.6(5) . 3_775 ?
C22 C23 H23 120.2 . . ?
C21 C23 H23 120.2 3_775 . ?
O22 C24 O21 122.2(6) . . ?
O22 C24 C21 120.2(6) . . ?
O21 C24 C21 117.5(4) . . ?
C24 O21 Co1 106.8(3) . . ?
C24 O21 Co2 120.4(3) . . ?
Co1 O21 Co2 100.73(16) . . ?
C3 N1 C4 109.1(14) . . ?
C3 N1 C5 105.5(12) . . ?
C4 N1 C5 115.7(11) . . ?
C3 N1 C2 109.9(11) . . ?
C4 N1 C2 108.0(12) . . ?
C5 N1 C2 108.6(14) . . ?
O1 C1 C2 133.7(15) . . ?
O1 C1 H1 113.1 . . ?
C2 C1 H1 113.1 . . ?
C1 C2 N1 123.6(13) . . ?
C1 C2 H2A 106.4 . . ?
N1 C2 H2A 106.4 . . ?
C1 C2 H2B 106.4 . . ?
N1 C2 H2B 106.4 . . ?
H2A C2 H2B 106.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 O1 H1A 109.5 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A N1A C3A 113.8(12) . . ?
C5A N1A C4A 110.6(11) . . ?
C3A N1A C4A 102.4(11) . . ?
C5A N1A C2A 115.0(13) . . ?
C3A N1A C2A 109.4(11) . . ?
C4A N1A C2A 104.4(11) . . ?
C1A C2A N1A 116.3(13) . . ?
C1A C2A H2AA 108.2 . . ?
N1A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
N1A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C5A H5AA 109.5 . . ?
N1A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
N1A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O1A C1A C2A 114.3(13) . . ?
O1A C1A H1AA 122.8 . . ?
C2A C1A H1AA 122.8 . . ?
C1A O1A H1AB 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O13 1.949(3) 4_565 ?
Co1 O11 1.975(3) . ?
Co1 O21 1.994(3) . ?
Co1 Cl1 2.2443(14) . ?
Co2 O12 2.019(3) 3_765 ?
Co2 O12 2.019(3) . ?
Co2 O14 2.050(3) 4_565 ?
Co2 O14 2.050(3) 2_755 ?
Co2 O21 2.209(3) . ?
Co2 O21 2.209(3) 3_765 ?
C11 C12 1.386(6) . ?
C11 C16 1.408(6) . ?
C11 C17 1.480(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(6) . ?
C14 C18 1.489(6) . ?
C15 C16 1.383(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O12 1.252(5) . ?
C17 O11 1.277(6) . ?
C18 O14 1.260(5) . ?
C18 O13 1.276(6) . ?
O13 Co1 1.949(3) 4_666 ?
O14 Co2 2.050(3) 2_745 ?
C21 C22 1.382(8) . ?
C21 C23 1.392(6) 3_775 ?
C21 C24 1.496(8) . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 C21 1.392(6) 3_775 ?
C23 H23 0.9300 . ?
C24 O22 1.237(6) . ?
C24 O21 1.297(7) . ?
N1 C3 1.502(19) . ?
N1 C4 1.490(14) . ?
N1 C5 1.502(16) . ?
N1 C2 1.516(13) . ?
C1 O1 1.260(13) . ?
C1 C2 1.470(14) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O1 H1A 0.8200 . ?
C4A N1A 1.509(14) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
N1A C5A 1.477(15) . ?
N1A C3A 1.517(16) . ?
N1A C2A 1.514(17) . ?
C2A C1A 1.496(16) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C1A O1A 1.353(15) . ?
C1A H1AA 0.9300 . ?
O1A H1AB 0.8200 . ?
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
_geom_torsion_publ_flag
C16 C11 C12 C13 2.0(8) . . . . ?
C17 C11 C12 C13 -176.5(5) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C12 C13 C14 C18 178.4(5) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C18 C14 C15 C16 -178.6(5) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
C12 C11 C16 C15 -2.2(8) . . . . ?
C17 C11 C16 C15 176.4(5) . . . . ?
C12 C11 C17 O12 -171.9(5) . . . . ?
C16 C11 C17 O12 9.6(8) . . . . ?
C12 C11 C17 O11 9.7(8) . . . . ?
C16 C11 C17 O11 -168.9(5) . . . . ?
C13 C14 C18 O14 -175.0(5) . . . . ?
C15 C14 C18 O14 5.1(8) . . . . ?
C13 C14 C18 O13 5.8(8) . . . . ?
C15 C14 C18 O13 -174.1(5) . . . . ?
O12 C17 O11 Co1 -11.1(8) . . . . ?
C11 C17 O11 Co1 167.2(3) . . . . ?
O11 C17 O12 Co2 32.1(8) . . . . ?
C11 C17 O12 Co2 -146.2(4) . . . . ?
O14 C18 O13 Co1 -5.2(8) . . . 4_666 ?
C14 C18 O13 Co1 173.9(4) . . . 4_666 ?
O13 C18 O14 Co2 -0.1(11) . . . 2_745 ?
C14 C18 O14 Co2 -179.2(4) . . . 2_745 ?
C23 C21 C22 C23 0.3(9) 3_775 . . . ?
C24 C21 C22 C23 -179.9(5) . . . . ?
C21 C22 C23 C21 -0.3(9) . . . 3_775 ?
C22 C21 C24 O22 -10.9(8) . . . . ?
C23 C21 C24 O22 168.9(6) 3_775 . . . ?
C22 C21 C24 O21 170.9(5) . . . . ?
C23 C21 C24 O21 -9.3(7) 3_775 . . . ?
O22 C24 O21 Co1 -13.0(7) . . . . ?
C21 C24 O21 Co1 165.2(4) . . . . ?
O22 C24 O21 Co2 100.7(6) . . . . ?
C21 C24 O21 Co2 -81.1(5) . . . . ?
O1 C1 C2 N1 18(4) . . . . ?
C3 N1 C2 C1 168.4(16) . . . . ?
C4 N1 C2 C1 50(2) . . . . ?
C5 N1 C2 C1 -76.6(19) . . . . ?
C5A N1A C2A C1A -49.5(16) . . . . ?
C3A N1A C2A C1A -179.0(12) . . . . ?
C4A N1A C2A C1A 72.0(15) . . . . ?
N1A C2A C1A O1A -65.6(18) . . . . ?
