#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:20:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268635 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/30/7243050.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_7243050
loop_
_publ_author_name
'Zhou, Chuan-Cong'
'Liu, Hou-Ting'
'Ding, Li'
'Lu, Jing'
'Wang, Su-Na'
'Li, Yun-Wu'
_publ_section_title
;
 Proton conductivities of four low dimensional MOFs: affected by the
 amount of chelated ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5106
_journal_page_last               5115
_journal_paper_doi               10.1039/D1CE00589H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C40 H44 Co3 N4 O24'
_chemical_formula_sum            'C40 H44 Co3 N4 O24'
_chemical_formula_weight         1141.58
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.328(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0999(3)
_cell_length_b                   27.3630(10)
_cell_length_c                   20.2667(8)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.5600
_cell_measurement_theta_min      3.9130
_cell_volume                     4464.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.247
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0737
_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)+(0.0982P)²+9.8892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5501
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00589h2.cif
_cod_data_source_block           exp_11640
_cod_depositor_comments
'Adding full bibliography for 7243047--7243050.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243050
_shelx_shelxl_version_number     2018/3
_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_min   0.518
_shelx_estimated_absorpt_t_max   0.557
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 0.80594(13) 0.05392(3) 0.17073(5) 0.0293(3) Uani 1 1 d . . . . .
Co2 Co 0.65288(14) 0.49703(4) -0.09526(6) 0.0373(3) Uani 1 1 d . . . . .
Co3 Co 0.14862(11) 0.25244(3) 0.15946(4) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.7572(7) 0.0227(2) 0.0744(3) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.6675(7) -0.0084(2) 0.1892(3) 0.0369(13) Uani 1 1 d . . . . .
N3 N 0.3875(6) 0.24107(17) 0.1244(2) 0.0244(11) Uani 1 1 d . . . . .
N4 N -0.0899(6) 0.26616(17) 0.1935(2) 0.0245(11) Uani 1 1 d . . . . .
O1 O 0.8168(5) 0.12357(15) 0.1246(2) 0.0321(10) Uani 1 1 d . . . . .
O2 O 0.5916(6) 0.10477(16) 0.1692(2) 0.0369(11) Uani 1 1 d . . . . .
O3 O 0.7465(7) 0.19770(16) -0.1849(2) 0.0414(12) Uani 1 1 d . . . . .
O4 O 0.7381(5) 0.26547(16) -0.2450(2) 0.0294(10) Uani 1 1 d . . . . .
O5 O 0.6644(6) 0.42588(15) -0.1408(2) 0.0382(11) Uani 1 1 d . . . . .
O6 O 0.6251(6) 0.43166(16) -0.0371(2) 0.0396(12) Uani 1 1 d . . . . .
O7 O -0.3248(6) 0.39530(17) 0.1328(2) 0.0429(12) Uani 1 1 d . . . . .
O8 O -0.5107(7) 0.38457(18) 0.2041(3) 0.0494(14) Uani 1 1 d . . . . .
O9 O -0.4192(7) 0.30458(17) 0.5110(2) 0.0466(13) Uani 1 1 d . . . . .
O10 O -0.4408(5) 0.23446(16) 0.5614(2) 0.0280(9) Uani 1 1 d . . . . .
O11 O -0.4228(7) 0.08114(17) 0.4472(2) 0.0426(12) Uani 1 1 d . . . . .
O12 O -0.3187(9) 0.07579(19) 0.3522(3) 0.0648(18) Uani 1 1 d . . . . .
O13 O 0.8813(7) 0.0858(2) 0.2615(2) 0.0507(14) Uani 1 1 d . . . . .
H13C H 0.809685 0.081183 0.288552 0.061 Uiso 1 1 d R U . . .
H13B H 0.974555 0.073573 0.276292 0.061 Uiso 1 1 d R U . . .
O14 O 1.0377(6) 0.0237(2) 0.1759(3) 0.0554(15) Uani 1 1 d . . . . .
H14A H 1.033789 -0.005478 0.189951 0.083 Uiso 1 1 d R U . . .
H14C H 1.103899 0.040332 0.202541 0.083 Uiso 1 1 d R U . . .
O15 O 0.9021(7) 0.4994(2) -0.0773(4) 0.0701(19) Uani 1 1 d . . . . .
H15B H 0.938042 0.523904 -0.097179 0.105 Uiso 1 1 d R U . . .
H15D H 0.942712 0.473333 -0.091779 0.105 Uiso 1 1 d R U . . .
O16 O 0.6623(9) 0.5338(2) -0.1819(3) 0.077(2) Uani 1 1 d . . . . .
H16D H 0.606145 0.560063 -0.183065 0.092 Uiso 1 1 d R U . . .
H16C H 0.764395 0.539183 -0.185295 0.092 Uiso 1 1 d R U . . .
O17 O 0.6461(7) 0.5594(2) -0.0378(3) 0.0594(16) Uani 1 1 d . . . . .
H17B H 0.553604 0.560778 -0.021672 0.089 Uiso 1 1 d R U . . .
H17C H 0.724714 0.558378 -0.006362 0.089 Uiso 1 1 d R U . . .
O18 O 0.3955(7) 0.50533(19) -0.1064(3) 0.0614(17) Uani 1 1 d . . . . .
H18B H 0.369739 0.530642 -0.129565 0.092 Uiso 1 1 d R U . . .
H18C H 0.351339 0.480312 -0.125935 0.092 Uiso 1 1 d R U . . .
O19 O 0.1947(7) 0.32822(19) 0.1757(3) 0.0611(17) Uani 1 1 d . . . . .
H19C H 0.215403 0.331009 0.217563 0.073 Uiso 1 1 d R U . . .
H19B H 0.281213 0.338749 0.160113 0.073 Uiso 1 1 d R U . . .
O20 O 0.1076(6) 0.17647(15) 0.1404(2) 0.0326(10) Uani 1 1 d . . . . .
H20B H 0.011990 0.168663 0.150467 0.049 Uiso 1 1 d R U . . .
H20C H 0.112990 0.170713 0.099477 0.049 Uiso 1 1 d R U . . .
O21 O 0.3122(10) 0.0679(4) 0.2332(4) 0.128(4) Uani 1 1 d . . . . .
H21C H 0.385170 0.076600 0.208480 0.153 Uiso 1 1 d R U . . .
H21A H 0.277140 0.092410 0.253269 0.153 Uiso 1 1 d R U . . .
O22 O 0.3826(7) 0.36185(19) 0.4184(3) 0.0542(14) Uani 1 1 d . . . . .
H22C H 0.336982 0.340769 0.391494 0.065 Uiso 1 1 d R U . . .
H22A H 0.465042 0.348959 0.441634 0.065 Uiso 1 1 d R U . . .
O23 O 0.5315(8) 0.9082(2) 0.4260(3) 0.0662(18) Uani 1 1 d . . . . .
H23C H 0.620213 0.906332 0.407315 0.079 Uiso 1 1 d R U . . .
H23A H 0.549963 0.899632 0.466455 0.079 Uiso 1 1 d R U . . .
O24 O 0.0302(9) 0.9282(2) 0.1691(3) 0.074(2) Uani 1 1 d . . . . .
H24C H 0.024996 0.914658 0.206569 0.089 Uiso 1 1 d R U . . .
H24D H 0.057636 0.906748 0.142069 0.089 Uiso 1 1 d R U . . .
C1 C 0.7939(11) 0.0406(3) 0.0167(4) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.834104 0.072413 0.015514 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7746(13) 0.0137(4) -0.0417(4) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.800343 0.027188 -0.081396 0.085 Uiso 1 1 calc R U . . .
C3 C 0.7166(13) -0.0333(4) -0.0396(5) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.705403 -0.052086 -0.078053 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6751(11) -0.0529(3) 0.0184(4) 0.057(2) Uani 1 1 d . . . . .
C5 C 0.6118(14) -0.1012(4) 0.0263(6) 0.077(3) Uani 1 1 d . . . . .
H5 H 0.606732 -0.122573 -0.009503 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5604(13) -0.1165(3) 0.0822(6) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.515825 -0.147663 0.084323 0.089 Uiso 1 1 calc R U . . .
C7 C 0.5722(10) -0.0856(3) 0.1403(5) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.5138(12) -0.0991(3) 0.2008(5) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.463841 -0.129368 0.205305 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5319(11) -0.0672(4) 0.2524(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 0.491939 -0.075137 0.292377 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6103(10) -0.0228(3) 0.2454(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.623835 -0.001875 0.281725 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6461(9) -0.0399(3) 0.1371(4) 0.0385(16) Uani 1 1 d . . . . .
C12 C 0.6953(9) -0.0228(3) 0.0751(4) 0.0394(16) Uani 1 1 d . . . . .
C13 C 0.6717(8) 0.1340(2) 0.1374(3) 0.0255(13) Uani 1 1 d . . . . .
C14 C 0.5983(7) 0.1816(2) 0.1144(3) 0.0228(12) Uani 1 1 d . . . . .
C15 C 0.4662(7) 0.2001(2) 0.1446(3) 0.0258(13) Uani 1 1 d . . . . .
H15A H 0.431320 0.183338 0.180486 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4419(7) 0.2656(2) 0.0730(3) 0.0238(12) Uani 1 1 d . . . . .
H16A H 0.388388 0.294519 0.059100 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5740(7) 0.2498(2) 0.0400(3) 0.0219(12) Uani 1 1 d . . . . .
C18 C 0.6540(7) 0.2073(2) 0.0624(3) 0.0234(12) Uani 1 1 d . . . . .
H18A H 0.744841 0.195957 0.042444 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6196(7) 0.2770(2) -0.0191(3) 0.0220(12) Uani 1 1 d . . . . .
C20 C 0.6162(7) 0.3277(2) -0.0238(3) 0.0235(12) Uani 1 1 d . . . . .
H20A H 0.590182 0.346179 0.012111 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6509(7) 0.3511(2) -0.0814(3) 0.0242(12) Uani 1 1 d . . . . .
C22 C 0.6891(7) 0.3234(2) -0.1358(3) 0.0246(13) Uani 1 1 d . . . . .
H22 H 0.709500 0.339066 -0.174822 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6966(7) 0.2732(2) -0.1320(3) 0.0229(12) Uani 1 1 d . . . . .
C24 C 0.6620(7) 0.2498(2) -0.0740(3) 0.0245(12) Uani 1 1 d . . . . .
H24 H 0.666958 0.215938 -0.071402 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6448(8) 0.4050(2) -0.0869(3) 0.0294(14) Uani 1 1 d . . . . .
C26 C 0.7319(8) 0.2426(2) -0.1910(3) 0.0263(13) Uani 1 1 d . . . . .
C27 C -0.1707(8) 0.3063(2) 0.1720(3) 0.0260(13) Uani 1 1 d . . . . .
H27 H -0.136687 0.322606 0.135575 0.031 Uiso 1 1 calc R U . . .
C28 C -0.3038(7) 0.3251(2) 0.2017(3) 0.0237(12) Uani 1 1 d . . . . .
C29 C -0.3549(7) 0.3006(2) 0.2555(3) 0.0249(13) Uani 1 1 d . . . . .
H29 H -0.443122 0.312529 0.276382 0.030 Uiso 1 1 calc R U . . .
C30 C -0.2748(7) 0.2582(2) 0.2781(3) 0.0231(12) Uani 1 1 d . . . . .
C31 C -0.1442(7) 0.2422(2) 0.2448(3) 0.0238(12) Uani 1 1 d . . . . .
H31 H -0.091310 0.213192 0.258705 0.029 Uiso 1 1 calc R U . . .
C32 C -0.3218(7) 0.2307(2) 0.3369(3) 0.0245(13) Uani 1 1 d . . . . .
C33 C -0.3552(8) 0.2566(2) 0.3935(3) 0.0266(13) Uani 1 1 d . . . . .
H33 H -0.350157 0.290555 0.393659 0.032 Uiso 1 1 calc R U . . .
C34 C -0.3958(7) 0.2320(2) 0.4497(3) 0.0248(13) Uani 1 1 d . . . . .
C35 C -0.4025(7) 0.1813(2) 0.4490(3) 0.0251(13) Uani 1 1 d . . . . .
H35 H -0.429890 0.164750 0.486316 0.030 Uiso 1 1 calc R U . . .
C36 C -0.3691(7) 0.1551(2) 0.3937(3) 0.0275(13) Uani 1 1 d . . . . .
C37 C -0.3300(8) 0.1800(2) 0.3374(3) 0.0261(13) Uani 1 1 d . . . . .
H37 H -0.309144 0.162446 0.299917 0.031 Uiso 1 1 calc R U . . .
C38 C -0.3863(8) 0.3718(2) 0.1766(3) 0.0280(14) Uani 1 1 d . . . . .
C39 C -0.4230(7) 0.2589(2) 0.5131(3) 0.0283(14) Uani 1 1 d . . . . .
C40 C -0.3715(9) 0.1007(2) 0.3970(3) 0.0347(15) Uani 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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'
Co Co -2.3653 3.6143 '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
O14 Co1 O13 86.9(2) . . ?
O14 Co1 N2 99.7(2) . . ?
O13 Co1 N2 107.2(2) . . ?
O14 Co1 N1 87.8(2) . . ?
O13 Co1 N1 173.2(2) . . ?
N2 Co1 N1 77.8(2) . . ?
O14 Co1 O1 107.6(2) . . ?
O13 Co1 O1 89.5(2) . . ?
N2 Co1 O1 148.8(2) . . ?
N1 Co1 O1 88.2(2) . . ?
O14 Co1 O2 165.0(2) . . ?
O13 Co1 O2 84.3(2) . . ?
N2 Co1 O2 94.5(2) . . ?
N1 Co1 O2 100.0(2) . . ?
O1 Co1 O2 60.24(15) . . ?
O14 Co1 C13 137.4(2) . . ?
O13 Co1 C13 87.0(2) . . ?
N2 Co1 C13 122.3(2) . . ?
N1 Co1 C13 94.1(2) . . ?
O1 Co1 C13 30.28(18) . . ?
O2 Co1 C13 29.97(17) . . ?
O15 Co2 O16 90.4(3) . . ?
O15 Co2 O17 87.7(2) . . ?
O16 Co2 O17 94.8(3) . . ?
O15 Co2 O18 170.9(2) . . ?
O16 Co2 O18 89.1(3) . . ?
O17 Co2 O18 83.3(2) . . ?
O15 Co2 O5 90.9(2) . . ?
O16 Co2 O5 94.0(2) . . ?
O17 Co2 O5 171.1(2) . . ?
O18 Co2 O5 98.2(2) . . ?
O15 Co2 O6 95.2(2) . . ?
O16 Co2 O6 153.4(2) . . ?
O17 Co2 O6 111.3(2) . . ?
O18 Co2 O6 89.2(2) . . ?
O5 Co2 O6 60.04(17) . . ?
O4 Co3 O10 176.10(18) 4_566 4_665 ?
O4 Co3 O19 92.8(2) 4_566 . ?
O10 Co3 O19 90.9(2) 4_665 . ?
O4 Co3 O20 88.27(18) 4_566 . ?
O10 Co3 O20 87.93(18) 4_665 . ?
O19 Co3 O20 178.0(2) . . ?
O4 Co3 N4 88.62(18) 4_566 . ?
O10 Co3 N4 92.62(18) 4_665 . ?
O19 Co3 N4 85.9(2) . . ?
O20 Co3 N4 95.77(18) . . ?
O4 Co3 N3 92.30(18) 4_566 . ?
O10 Co3 N3 86.56(18) 4_665 . ?
O19 Co3 N3 92.5(2) . . ?
O20 Co3 N3 85.81(18) . . ?
N4 Co3 N3 178.19(18) . . ?
C1 N1 C12 118.1(7) . . ?
C1 N1 Co1 128.4(5) . . ?
C12 N1 Co1 113.2(5) . . ?
C10 N2 C11 116.6(6) . . ?
C10 N2 Co1 129.4(5) . . ?
C11 N2 Co1 113.7(4) . . ?
C15 N3 C16 118.0(5) . . ?
C15 N3 Co3 115.9(4) . . ?
C16 N3 Co3 124.2(4) . . ?
C27 N4 C31 117.8(5) . . ?
C27 N4 Co3 117.8(4) . . ?
C31 N4 Co3 122.9(4) . . ?
C13 O1 Co1 91.6(3) . . ?
C13 O2 Co1 87.6(4) . . ?
C26 O4 Co3 130.9(4) . 4_665 ?
C25 O5 Co2 91.3(4) . . ?
C25 O6 Co2 90.8(4) . . ?
C39 O10 Co3 128.5(4) . 4_566 ?
N1 C1 C2 122.5(8) . . ?
C3 C2 C1 118.6(9) . . ?
C4 C3 C2 120.8(8) . . ?
C3 C4 C12 117.1(8) . . ?
C3 C4 C5 125.6(9) . . ?
C12 C4 C5 117.3(8) . . ?
C6 C5 C4 122.6(9) . . ?
C5 C6 C7 121.1(8) . . ?
C11 C7 C8 117.6(8) . . ?
C11 C7 C6 118.5(8) . . ?
C8 C7 C6 123.8(8) . . ?
C9 C8 C7 118.8(8) . . ?
C8 C9 C10 119.7(9) . . ?
N2 C10 C9 123.6(8) . . ?
N2 C11 C7 123.5(7) . . ?
N2 C11 C12 116.5(6) . . ?
C7 C11 C12 119.8(7) . . ?
N1 C12 C4 122.9(7) . . ?
N1 C12 C11 116.9(6) . . ?
C4 C12 C11 120.2(7) . . ?
O2 C13 O1 120.5(5) . . ?
O2 C13 C14 120.6(5) . . ?
O1 C13 C14 118.8(5) . . ?
O2 C13 Co1 62.4(3) . . ?
O1 C13 Co1 58.2(3) . . ?
C14 C13 Co1 176.6(4) . . ?
C18 C14 C15 118.9(5) . . ?
C18 C14 C13 122.1(5) . . ?
C15 C14 C13 118.9(5) . . ?
N3 C15 C14 122.6(5) . . ?
N3 C16 C17 123.2(5) . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C19 122.2(5) . . ?
C16 C17 C19 120.2(5) . . ?
C14 C18 C17 119.7(5) . . ?
C20 C19 C24 118.3(5) . . ?
C20 C19 C17 123.3(5) . . ?
C24 C19 C17 118.4(5) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 C25 121.0(5) . . ?
C22 C21 C25 119.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C26 121.3(5) . . ?
C24 C23 C26 119.2(5) . . ?
C23 C24 C19 121.0(5) . . ?
O5 C25 O6 117.8(5) . . ?
O5 C25 C21 120.8(6) . . ?
O6 C25 C21 121.4(5) . . ?
O3 C26 O4 124.3(6) . . ?
O3 C26 C23 119.6(5) . . ?
O4 C26 C23 116.1(5) . . ?
N4 C27 C28 122.9(5) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C38 121.3(5) . . ?
C27 C28 C38 120.4(5) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C31 117.3(5) . . ?
C29 C30 C32 122.4(5) . . ?
C31 C30 C32 120.3(5) . . ?
N4 C31 C30 123.7(5) . . ?
C37 C32 C33 119.0(5) . . ?
C37 C32 C30 121.7(5) . . ?
C33 C32 C30 119.3(5) . . ?
C34 C33 C32 120.7(5) . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 C39 119.0(5) . . ?
C33 C34 C39 121.8(6) . . ?
C36 C35 C34 121.1(5) . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 C40 118.5(5) . . ?
C37 C36 C40 122.0(6) . . ?
C32 C37 C36 120.6(6) . . ?
O7 C38 O8 125.3(6) . . ?
O7 C38 C28 118.8(5) . . ?
O8 C38 C28 115.8(5) . . ?
O10 C39 O9 125.8(6) . . ?
O10 C39 C34 117.4(5) . . ?
O9 C39 C34 116.7(6) . . ?
O12 C40 O11 121.7(6) . . ?
O12 C40 C36 120.3(6) . . ?
O11 C40 C36 117.9(6) . . ?
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 O14 2.043(5) . ?
Co1 O13 2.068(5) . ?
Co1 N2 2.096(6) . ?
Co1 N1 2.128(6) . ?
Co1 O1 2.129(4) . ?
Co1 O2 2.222(5) . ?
Co1 C13 2.505(6) . ?
Co2 O15 2.013(6) . ?
Co2 O16 2.032(6) . ?
Co2 O17 2.071(5) . ?
Co2 O18 2.084(5) . ?
Co2 O5 2.161(4) . ?
Co2 O6 2.168(5) . ?
Co3 O4 2.050(4) 4_566 ?
Co3 O10 2.069(4) 4_665 ?
Co3 O19 2.126(5) . ?
Co3 O20 2.134(4) . ?
Co3 N4 2.154(5) . ?
Co3 N3 2.156(5) . ?
N1 C1 1.330(9) . ?
N1 C12 1.343(9) . ?
N2 C10 1.335(10) . ?
N2 C11 1.361(9) . ?
N3 C15 1.331(7) . ?
N3 C16 1.353(7) . ?
N4 C27 1.328(7) . ?
N4 C31 1.344(7) . ?
O1 C13 1.264(7) . ?
O2 C13 1.252(7) . ?
O3 C26 1.239(7) . ?
O4 C26 1.268(7) . ?
O5 C25 1.259(7) . ?
O6 C25 1.270(8) . ?
O7 C38 1.243(7) . ?
O8 C38 1.254(8) . ?
O9 C39 1.252(8) . ?
O10 C39 1.208(8) . ?
O11 C40 1.260(8) . ?
O12 C40 1.249(8) . ?
C1 C2 1.390(12) . ?
C2 C3 1.370(14) . ?
C3 C4 1.367(13) . ?
C4 C12 1.409(10) . ?
C4 C5 1.433(13) . ?
C5 C6 1.318(14) . ?
C6 C7 1.443(13) . ?
C7 C11 1.390(10) . ?
C7 C8 1.412(13) . ?
C8 C9 1.358(14) . ?
C9 C10 1.387(12) . ?
C11 C12 1.437(10) . ?
C13 C14 1.485(8) . ?
C14 C18 1.383(8) . ?
C14 C15 1.387(8) . ?
C16 C17 1.392(8) . ?
C17 C18 1.385(8) . ?
C17 C19 1.489(8) . ?
C19 C20 1.392(8) . ?
C19 C24 1.411(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.400(8) . ?
C21 C25 1.477(8) . ?
C22 C23 1.378(8) . ?
C23 C24 1.394(8) . ?
C23 C26 1.511(8) . ?
C27 C28 1.389(8) . ?
C28 C29 1.383(8) . ?
C28 C38 1.504(8) . ?
C29 C30 1.382(8) . ?
C30 C31 1.388(8) . ?
C30 C32 1.493(8) . ?
C32 C37 1.391(8) . ?
C32 C33 1.400(8) . ?
C33 C34 1.393(8) . ?
C34 C35 1.387(8) . ?
C34 C39 1.517(8) . ?
C35 C36 1.382(8) . ?
C36 C37 1.394(8) . ?
C36 C40 1.491(9) . ?
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
_geom_hbond_publ_flag
O24 H24D O22 0.85 1.84 2.687(8) 178.2 2 yes
O24 H24C O8 0.85 2.00 2.854(8) 178.3 2_455 yes
O23 H23A O11 0.85 2.19 2.821(7) 131.0 3_566 yes
O23 H23C O7 0.85 1.95 2.795(7) 174.3 2 yes
O22 H22A O9 0.85 2.01 2.809(7) 156.3 1_655 yes
O22 H22C O3 0.85 1.95 2.783(7) 167.5 4_566 yes
O21 H21A O5 0.85 2.48 2.943(9) 115.5 4_566 yes
O21 H21C O2 0.85 2.08 2.910(8) 166.2 . yes
O20 H20C O9 0.85 1.91 2.658(6) 146.6 4_665 yes
O20 H20B O1 0.85 2.03 2.754(6) 142.7 1_455 yes
O19 H19B O8 0.85 2.21 2.846(8) 131.8 1_655 yes
O19 H19C O3 0.85 2.12 2.899(8) 152.8 4_566 yes
O18 H18C O12 0.85 2.08 2.885(8) 158.4 4_665 yes
O18 H18B O7 0.85 2.06 2.818(7) 148.4 3_565 yes
O17 H17C O11 0.85 1.99 2.800(8) 157.9 2 yes
O17 H17B O6 0.85 1.98 2.814(7) 165.2 3_665 yes
O16 H16D O8 0.85 1.73 2.565(7) 165.9 3_565 yes
O15 H15D O11 0.85 1.96 2.637(7) 135.8 4_765 yes
O15 H15B O23 0.85 2.04 2.736(8) 138.3 4_675 yes
O14 H14C O21 0.85 1.89 2.680(9) 154.2 1_655 yes
O14 H14A O24 0.85 1.86 2.617(8) 147.1 1_645 yes
O13 H13B O5 0.85 2.15 2.877(7) 143.5 4_666 yes
O13 H13C O12 0.85 1.75 2.594(8) 172.1 1_655 yes
