#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:27:45 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248880.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_7248880
loop_
_publ_author_name
'Mbonzhe, Luccile'
'Mushango, Lufuno'
'Chatterjee, Nabanita'
'Loots, Leigh'
'Oliver, Clive L.'
'Batisai, Eustina'
_publ_section_title
;
 Three-dimensional metal--organic frameworks (MOFs) containing substituted
 diimide ligands: synthesis, structures and gas sorption studies
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3665
_journal_page_last               3671
_journal_paper_doi               10.1039/D4CE00332B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C65 H58 Co3 N8 O21'
_chemical_formula_weight         1463.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.066(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.175(3)
_cell_length_b                   21.8096(12)
_cell_length_c                   16.2927(10)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.50
_cell_volume                     16800.1(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            172451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.190
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       lath
_exptl_crystal_F_000             6024
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.072
_refine_diff_density_max         3.272
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         18519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0788
_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)+(0.1670P)²+104.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13896
_reflns_number_total             18519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00332b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7248879--7248880.cif.'
_cod_original_cell_volume        16799.9(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248880
_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   0.825
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_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 0.26332(2) 0.87853(2) 0.28135(4) 0.01687(16) Uani 1 1 d . . . . .
Co2 Co 0.30298(2) 0.36548(3) 0.28237(4) 0.01885(16) Uani 1 1 d . . . . .
Co3 Co 0.33537(2) 0.84987(3) 0.32212(4) 0.01935(16) Uani 1 1 d . . . . .
O65 O 0.26029(7) 0.35849(15) 0.3377(2) 0.0240(7) Uani 1 1 d . . . . .
O48 O 0.27305(7) 0.78505(13) 0.2894(2) 0.0228(7) Uani 1 1 d . . . . .
O69 O 0.27518(7) 0.35403(14) 0.1746(2) 0.0219(6) Uani 1 1 d . . . . .
O39 O 0.29975(7) 0.45522(14) 0.2925(2) 0.0263(7) Uani 1 1 d . . . . .
O62 O 0.30083(7) 1.10120(14) 0.73842(19) 0.0222(6) Uani 1 1 d . . . . .
O41 O 0.25296(7) 0.46742(13) 0.2429(2) 0.0230(7) Uani 1 1 d . . . . .
O51 O 0.28090(7) 0.90945(15) 0.39560(19) 0.0237(7) Uani 1 1 d . . . . .
O63 O 0.30104(7) 0.31232(16) 0.3822(2) 0.0278(7) Uani 1 1 d . . . . .
O71 O 0.29856(7) 0.26741(15) 0.2029(2) 0.0284(7) Uani 1 1 d . . . . .
O53 O 0.32584(8) 0.87722(16) 0.4318(2) 0.0304(8) Uani 1 1 d . . . . .
O50 O 0.31968(7) 0.76607(14) 0.3236(3) 0.0329(8) Uani 1 1 d . . . . .
O61 O 0.34234(8) 1.05969(17) 0.7854(2) 0.0360(9) Uani 1 1 d . . . . .
N1 N 0.34505(8) 0.36179(19) 0.2788(3) 0.0261(8) Uani 1 1 d . . . . .
N35 N 0.62388(9) 0.8294(2) 0.1137(3) 0.0284(9) Uani 1 1 d . . . . .
O19 O 0.54394(9) 0.6053(2) 0.5612(3) 0.0451(10) Uani 1 1 d . . . . .
O75 O 0.34735(9) 0.8290(2) 0.2049(3) 0.0473(11) Uani 1 1 d . . . . .
O18 O 0.46017(9) 0.4845(2) 0.2250(3) 0.0475(11) Uani 1 1 d . . . . .
O25 O 0.52653(9) 0.7025(3) 0.1671(3) 0.0546(13) Uani 1 1 d . . . . .
O10 O 0.39806(9) 0.5129(3) 0.4007(3) 0.0596(14) Uani 1 1 d . . . . .
O28 O 0.61887(10) 0.6400(2) 0.2169(4) 0.0589(13) Uani 1 1 d . . . . .
C40 C 0.27727(10) 0.48743(19) 0.2720(3) 0.0223(9) Uani 1 1 d . . . . .
C64 C 0.27501(10) 0.3198(2) 0.3842(3) 0.0241(9) Uani 1 1 d . . . . .
C42 C 0.28120(10) 0.55543(19) 0.2825(3) 0.0239(9) Uani 1 1 d . . . . .
C45 C 0.28911(10) 0.68172(19) 0.2968(3) 0.0229(9) Uani 1 1 d . . . . .
N8 N 0.42372(9) 0.4931(3) 0.2986(3) 0.0448(13) Uani 1 1 d . . . . .
C73 C 0.24989(10) 0.3130(2) 0.0156(3) 0.0249(9) Uani 1 1 d . . . . .
H73 H 0.2500 0.3558 0.0261 0.030 Uiso 1 1 calc R U . . .
C52 C 0.30423(10) 0.9052(2) 0.4443(3) 0.0239(9) Uani 1 1 d . . . . .
C49 C 0.29388(10) 0.75044(19) 0.3041(3) 0.0207(9) Uani 1 1 d . . . . .
C54 C 0.30718(10) 0.9386(2) 0.5267(3) 0.0244(9) Uani 1 1 d . . . . .
C66 C 0.26205(10) 0.2834(2) 0.4442(3) 0.0243(9) Uani 1 1 d . . . . .
C70 C 0.28082(10) 0.2977(2) 0.1553(3) 0.0235(9) Uani 1 1 d . . . . .
C72 C 0.26493(10) 0.2735(2) 0.0744(3) 0.0225(9) Uani 1 1 d . . . . .
C46 C 0.26186(10) 0.6579(2) 0.2749(3) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.2460 0.6846 0.2650 0.029 Uiso 1 1 calc R U . . .
N26 N 0.57331(11) 0.6747(3) 0.1719(3) 0.0472(13) Uani 1 1 d . . . . .
C74 C 0.26541(10) 0.2105(2) 0.0591(3) 0.0243(9) Uani 1 1 d . . . . .
H74 H 0.2761 0.1838 0.0994 0.029 Uiso 1 1 calc R U . . .
C67 C 0.23354(10) 0.2906(2) 0.4446(3) 0.0299(10) Uani 1 1 d . . . . .
H67 H 0.2224 0.3183 0.4069 0.036 Uiso 1 1 calc R U . . .
C44 C 0.31226(11) 0.6427(2) 0.3112(4) 0.0297(11) Uani 1 1 d . . . . .
H44 H 0.3308 0.6590 0.3260 0.036 Uiso 1 1 calc R U . . .
C47 C 0.25800(10) 0.5947(2) 0.2677(3) 0.0260(10) Uani 1 1 d . . . . .
H47 H 0.2394 0.5784 0.2527 0.031 Uiso 1 1 calc R U . . .
C34 C 0.61303(11) 0.7734(3) 0.1170(3) 0.0316(11) Uani 1 1 d . . . . .
H34 H 0.6249 0.7423 0.1458 0.038 Uiso 1 1 calc R U . . .
C21 C 0.54995(11) 0.6126(3) 0.4208(4) 0.0347(11) Uani 1 1 d . . . . .
C57 C 0.31379(11) 1.0131(2) 0.6669(3) 0.0275(10) Uani 1 1 d . . . . .
C60 C 0.31895(11) 1.0590(2) 0.7356(3) 0.0266(10) Uani 1 1 d . . . . .
C58 C 0.28813(10) 1.0108(3) 0.6130(3) 0.0308(11) Uani 1 1 d . . . . .
H58 H 0.2728 1.0350 0.6235 0.037 Uiso 1 1 calc R U . . .
C43 C 0.30830(11) 0.5798(2) 0.3041(4) 0.0315(11) Uani 1 1 d . . . . .
H43 H 0.3242 0.5532 0.3141 0.038 Uiso 1 1 calc R U . . .
C14 C 0.50345(11) 0.5779(3) 0.4611(3) 0.0321(11) Uani 1 1 d . . . . .
C20 C 0.53330(11) 0.5995(3) 0.4877(4) 0.0346(11) Uani 1 1 d . . . . .
C15 C 0.49458(10) 0.5491(2) 0.3835(3) 0.0305(11) Uani 1 1 d . . . . .
H15 H 0.5072 0.5433 0.3460 0.037 Uiso 1 1 calc R U . . .
C68 C 0.27856(10) 0.2430(2) 0.4992(3) 0.0302(11) Uani 1 1 d . . . . .
H68 H 0.2981 0.2384 0.4981 0.036 Uiso 1 1 calc R U . . .
C2 C 0.35894(10) 0.4118(3) 0.2603(3) 0.0304(11) Uani 1 1 d . . . . .
H2 H 0.3486 0.4486 0.2461 0.037 Uiso 1 1 calc R U . . .
C11 C 0.44834(11) 0.5382(3) 0.4185(4) 0.0371(13) Uani 1 1 d . . . . .
C22 C 0.53782(11) 0.6428(3) 0.3458(4) 0.0336(11) Uani 1 1 d . . . . .
H22 H 0.5186 0.6558 0.3352 0.040 Uiso 1 1 calc R U . . .
C59 C 0.28461(11) 0.9729(3) 0.5427(3) 0.0328(11) Uani 1 1 d . . . . .
H59 H 0.2668 0.9706 0.5059 0.039 Uiso 1 1 calc R U . . .
C16 C 0.46700(11) 0.5295(3) 0.3636(3) 0.0323(11) Uani 1 1 d . . . . .
N77 N 0.35319(12) 0.7734(3) 0.0924(3) 0.0524(14) Uani 1 1 d . . . . .
C13 C 0.48471(12) 0.5851(3) 0.5167(4) 0.0368(12) Uani 1 1 d . . . . .
H13 H 0.4912 0.6039 0.5695 0.044 Uiso 1 1 calc R U . . .
C6 C 0.36001(12) 0.3099(3) 0.2989(4) 0.0370(12) Uani 1 1 d . . . . .
H6 H 0.3504 0.2738 0.3105 0.044 Uiso 1 1 calc R U . . .
C31 C 0.57821(11) 0.5933(3) 0.4352(4) 0.0395(13) Uani 1 1 d . . . . .
H31 H 0.5860 0.5736 0.4865 0.047 Uiso 1 1 calc R U . . .
C23 C 0.55499(11) 0.6524(3) 0.2890(4) 0.0358(12) Uani 1 1 d . . . . .
C55 C 0.33282(12) 0.9397(3) 0.5824(3) 0.0392(13) Uani 1 1 d . . . . .
H55 H 0.3481 0.9151 0.5726 0.047 Uiso 1 1 calc R U . . .
C3 C 0.38753(11) 0.4121(3) 0.2609(4) 0.0411(14) Uani 1 1 d . . . . .
C29 C 0.58299(12) 0.6324(3) 0.3036(4) 0.0387(13) Uani 1 1 d . . . . .
C12 C 0.45685(12) 0.5651(3) 0.4954(4) 0.0411(14) Uani 1 1 d . . . . .
H12 H 0.4441 0.5700 0.5329 0.049 Uiso 1 1 calc R U . . .
N82 N 0.29746(12) 0.5367(3) 0.0700(4) 0.0531(14) Uani 1 1 d . . . . .
C17 C 0.45155(11) 0.4997(3) 0.2869(4) 0.0382(13) Uani 1 1 d . . . . .
C30 C 0.59503(11) 0.6025(3) 0.3764(4) 0.0422(14) Uani 1 1 d . . . . .
H30 H 0.6141 0.5887 0.3857 0.051 Uiso 1 1 calc R U . . .
C33 C 0.58537(13) 0.7578(3) 0.0806(4) 0.0461(15) Uani 1 1 d . . . . .
C24 C 0.54850(12) 0.6807(3) 0.2044(4) 0.0414(14) Uani 1 1 d . . . . .
C9 C 0.42029(11) 0.5137(3) 0.3760(4) 0.0453(15) Uani 1 1 d . . . . .
O80 O 0.34526(12) 0.5308(4) 0.1181(5) 0.096(2) Uani 1 1 d . . . . .
C27 C 0.59482(13) 0.6483(3) 0.2277(5) 0.0475(16) Uani 1 1 d . . . . .
C56 C 0.33605(13) 0.9767(3) 0.6522(4) 0.0444(15) Uani 1 1 d . . . . .
H56 H 0.3536 0.9774 0.6904 0.053 Uiso 1 1 calc R U . . .
C76 C 0.34857(13) 0.7800(3) 0.1693(4) 0.0444(14) Uani 1 1 d . . . . .
H76 H 0.3460 0.7438 0.1993 0.053 Uiso 1 1 calc R U . . .
N92 N 0.33557(16) 0.0968(3) 0.3511(5) 0.0724(19) Uani 1 1 d . . . . .
C7 C 0.40069(13) 0.4702(4) 0.2342(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.4080 0.4618 0.1825 0.075 Uiso 1 1 calc R U . . .
H7B H 0.3859 0.5022 0.2211 0.075 Uiso 1 1 calc R U . . .
C4 C 0.40281(13) 0.3591(4) 0.2833(4) 0.0509(17) Uani 1 1 d . . . . .
H4 H 0.4226 0.3580 0.2851 0.061 Uiso 1 1 calc R U . . .
C32 C 0.57538(16) 0.6932(4) 0.0864(4) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.5566 0.6887 0.0497 0.069 Uiso 1 1 calc R U . . .
H32B H 0.5886 0.6651 0.0653 0.069 Uiso 1 1 calc R U . . .
C5 C 0.38868(13) 0.3078(3) 0.3030(5) 0.0530(17) Uani 1 1 d . . . . .
H5 H 0.3988 0.2711 0.3194 0.064 Uiso 1 1 calc R U . . .
C36 C 0.60762(14) 0.8727(3) 0.0712(5) 0.0555(18) Uani 1 1 d . . . . .
H36 H 0.6150 0.9128 0.0680 0.067 Uiso 1 1 calc R U . . .
N87 N 0.63508(18) 0.7126(5) -0.0699(5) 0.089(3) Uani 1 1 d . . . . .
C79 C 0.35695(19) 0.7136(5) 0.0579(5) 0.075(3) Uani 1 1 d . . . . .
H79A H 0.3767 0.7085 0.0523 0.112 Uiso 1 1 calc R U . . .
H79B H 0.3447 0.7098 0.0027 0.112 Uiso 1 1 calc R U . . .
H79C H 0.3520 0.6818 0.0952 0.112 Uiso 1 1 calc R U . . .
C38 C 0.56902(16) 0.8019(5) 0.0378(6) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.5500 0.7930 0.0122 0.092 Uiso 1 1 calc R U . . .
C83 C 0.27180(18) 0.5721(4) 0.0641(5) 0.065(2) Uani 1 1 d . . . . .
H83A H 0.2763 0.6124 0.0901 0.098 Uiso 1 1 calc R U . . .
H83B H 0.2587 0.5505 0.0931 0.098 Uiso 1 1 calc R U . . .
H83C H 0.2630 0.5776 0.0051 0.098 Uiso 1 1 calc R U . . .
C37 C 0.57977(17) 0.8599(5) 0.0312(7) 0.086(3) Uani 1 1 d . . . . .
H37 H 0.5685 0.8908 0.0000 0.103 Uiso 1 1 calc R U . . .
C81 C 0.32277(18) 0.5569(5) 0.1069(5) 0.077(3) Uani 1 1 d . . . . .
H81 H 0.3233 0.5977 0.1275 0.092 Uiso 1 1 calc R U . . .
C93 C 0.3218(2) 0.1422(4) 0.2919(7) 0.085(3) Uani 1 1 d . . . . .
H93A H 0.3359 0.1610 0.2633 0.128 Uiso 1 1 calc R U . . .
H93B H 0.3133 0.1740 0.3217 0.128 Uiso 1 1 calc R U . . .
H93C H 0.3071 0.1224 0.2506 0.128 Uiso 1 1 calc R U . . .
C84 C 0.29459(19) 0.4738(4) 0.0369(8) 0.092(3) Uani 1 1 d . . . . .
H84A H 0.3133 0.4550 0.0430 0.138 Uiso 1 1 calc R U . . .
H84B H 0.2856 0.4748 -0.0224 0.138 Uiso 1 1 calc R U . . .
H84C H 0.2829 0.4498 0.0680 0.138 Uiso 1 1 calc R U . . .
C78 C 0.3564(2) 0.8267(5) 0.0419(6) 0.085(3) Uani 1 1 d . . . . .
H78A H 0.3536 0.8640 0.0727 0.127 Uiso 1 1 calc R U . . .
H78B H 0.3424 0.8250 -0.0104 0.127 Uiso 1 1 calc R U . . .
H78C H 0.3755 0.8270 0.0292 0.127 Uiso 1 1 calc R U . . .
C94 C 0.3166(3) 0.0609(5) 0.3898(7) 0.114(5) Uani 1 1 d . . . . .
H94A H 0.3021 0.0423 0.3464 0.171 Uiso 1 1 calc R U . . .
H94B H 0.3075 0.0874 0.4254 0.171 Uiso 1 1 calc R U . . .
H94C H 0.3272 0.0285 0.4239 0.171 Uiso 1 1 calc R U . . .
O90 O 0.3782(3) 0.1231(11) 0.3242(10) 0.269(12) Uani 1 1 d . . . . .
C91 C 0.3633(3) 0.0853(9) 0.3607(10) 0.140(7) Uani 1 1 d . . . . .
H91 H 0.3717 0.0513 0.3925 0.168 Uiso 1 1 calc R U . . .
C86 C 0.6070(4) 0.7069(9) -0.0930(9) 0.194(11) Uani 1 1 d . . . . .
H86 H 0.5974 0.7428 -0.1166 0.233 Uiso 1 1 calc R U . . .
C89 C 0.6533(5) 0.6680(11) -0.0392(9) 0.204(12) Uani 1 1 d . . . . .
H89A H 0.6430 0.6347 -0.0176 0.306 Uiso 1 1 calc R U . . .
H89B H 0.6677 0.6845 0.0061 0.306 Uiso 1 1 calc R U . . .
H89C H 0.6624 0.6522 -0.0837 0.306 Uiso 1 1 calc R U . . .
O85 O 0.59112(19) 0.6611(4) -0.0884(5) 0.108(3) Uani 1 1 d . . . . .
C88 C 0.6492(3) 0.7692(9) -0.0817(11) 0.170(9) Uani 1 1 d . . . . .
H88A H 0.6582 0.7656 -0.1306 0.255 Uiso 1 1 calc R U . . .
H88B H 0.6636 0.7779 -0.0319 0.255 Uiso 1 1 calc R U . . .
H88C H 0.6353 0.8027 -0.0905 0.255 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O51 Co1 O48 102.70(13) . . ?
O51 Co1 O65 169.92(13) . 4 ?
O48 Co1 O65 85.99(13) . 4 ?
O51 Co1 O41 86.59(13) . 4 ?
O48 Co1 O41 169.48(13) . 4 ?
O65 Co1 O41 84.35(13) 4 4 ?
O51 Co1 O62 90.07(13) . 6_575 ?
O48 Co1 O62 91.67(12) . 6_575 ?
O65 Co1 O62 94.83(13) 4 6_575 ?
O41 Co1 O62 93.26(12) 4 6_575 ?
O51 Co1 O69 90.63(13) . 4 ?
O48 Co1 O69 86.27(12) . 4 ?
O65 Co1 O69 84.77(13) 4 4 ?
O41 Co1 O69 88.72(12) 4 4 ?
O62 Co1 O69 177.93(12) 6_575 4 ?
O39 Co2 O69 98.43(14) . . ?
O39 Co2 O63 119.11(15) . . ?
O69 Co2 O63 120.52(13) . . ?
O39 Co2 N1 97.83(15) . . ?
O69 Co2 N1 117.99(15) . . ?
O63 Co2 N1 101.58(15) . . ?
O39 Co2 O65 86.82(12) . . ?
O69 Co2 O65 81.10(12) . . ?
O63 Co2 O65 58.99(12) . . ?
N1 Co2 O65 159.12(14) . . ?
O50 Co3 O53 96.30(16) . . ?
O50 Co3 N35 96.93(16) . 2_655 ?
O53 Co3 N35 88.40(15) . 2_655 ?
O50 Co3 O61 161.79(15) . 6_575 ?
O53 Co3 O61 92.88(16) . 6_575 ?
N35 Co3 O61 99.02(16) 2_655 6_575 ?
O50 Co3 O75 89.08(18) . . ?
O53 Co3 O75 174.61(18) . . ?
N35 Co3 O75 90.70(17) 2_655 . ?
O61 Co3 O75 82.01(18) 6_575 . ?
O50 Co3 O62 102.07(13) . 6_575 ?
O53 Co3 O62 97.54(13) . 6_575 ?
N35 Co3 O62 159.30(14) 2_655 6_575 ?
O61 Co3 O62 61.01(13) 6_575 6_575 ?
O75 Co3 O62 81.52(15) . 6_575 ?
O50 Co3 C60 131.81(16) . 6_575 ?
O53 Co3 C60 99.49(15) . 6_575 ?
N35 Co3 C60 128.59(17) 2_655 6_575 ?
O61 Co3 C60 30.47(15) 6_575 6_575 ?
O75 Co3 C60 76.96(18) . 6_575 ?
O62 Co3 C60 30.90(14) 6_575 6_575 ?
C64 O65 Co1 147.1(3) . 4_545 ?
C64 O65 Co2 81.1(3) . . ?
Co1 O65 Co2 89.49(12) 4_545 . ?
C49 O48 Co1 140.2(3) . . ?
C70 O69 Co2 101.1(3) . . ?
C70 O69 Co1 122.5(3) . 4_545 ?
Co2 O69 Co1 98.52(13) . 4_545 ?
C40 O39 Co2 126.8(3) . . ?
C60 O62 Co1 143.2(3) . 6_576 ?
C60 O62 Co3 86.1(3) . 6_576 ?
Co1 O62 Co3 106.60(13) 6_576 6_576 ?
C40 O41 Co1 132.9(3) . 4_545 ?
C52 O51 Co1 137.0(3) . . ?
C64 O63 Co2 98.4(3) . . ?
C52 O53 Co3 128.6(3) . . ?
C49 O50 Co3 127.1(3) . . ?
C60 O61 Co3 91.3(3) . 6_576 ?
C2 N1 C6 118.0(5) . . ?
C2 N1 Co2 121.0(3) . . ?
C6 N1 Co2 120.9(4) . . ?
C34 N35 C36 118.3(5) . . ?
C34 N35 Co3 121.0(4) . 2_655 ?
C36 N35 Co3 120.7(4) . 2_655 ?
C76 O75 Co3 130.8(5) . . ?
O41 C40 O39 126.1(4) . . ?
O41 C40 C42 118.4(4) . . ?
O39 C40 C42 115.5(4) . . ?
O65 C64 O63 121.0(4) . . ?
O65 C64 C66 119.7(4) . . ?
O63 C64 C66 119.3(4) . . ?
C43 C42 C47 119.4(4) . . ?
C43 C42 C40 119.9(4) . . ?
C47 C42 C40 120.6(4) . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 C49 119.3(4) . . ?
C46 C45 C49 120.6(4) . . ?
C9 N8 C17 112.2(5) . . ?
C9 N8 C7 124.1(5) . . ?
C17 N8 C7 123.6(6) . . ?
C72 C73 C74 119.7(4) . 7 ?
O51 C52 O53 127.3(4) . . ?
O51 C52 C54 116.6(4) . . ?
O53 C52 C54 116.0(4) . . ?
O48 C49 O50 127.0(4) . . ?
O48 C49 C45 118.7(4) . . ?
O50 C49 C45 114.3(4) . . ?
C59 C54 C55 120.0(4) . . ?
C59 C54 C52 119.0(4) . . ?
C55 C54 C52 120.7(4) . . ?
C67 C66 C68 120.9(4) . . ?
C67 C66 C64 119.0(4) . . ?
C68 C66 C64 120.1(4) . . ?
O71 C70 O69 120.2(4) . . ?
O71 C70 C72 123.1(4) . . ?
O69 C70 C72 116.7(4) . . ?
C73 C72 C74 120.8(4) . . ?
C73 C72 C70 120.4(4) . . ?
C74 C72 C70 118.8(4) . . ?
C47 C46 C45 119.7(4) . . ?
C27 N26 C24 112.4(5) . . ?
C27 N26 C32 124.3(6) . . ?
C24 N26 C32 123.3(6) . . ?
C73 C74 C72 119.5(4) 7 . ?
C66 C67 C68 119.1(4) . 7_556 ?
C45 C44 C43 120.0(5) . . ?
C46 C47 C42 120.4(4) . . ?
N35 C34 C33 123.9(6) . . ?
C31 C21 C22 120.9(5) . . ?
C31 C21 C20 117.3(5) . . ?
C22 C21 C20 121.8(5) . . ?
C58 C57 C56 119.9(5) . . ?
C58 C57 C60 120.3(4) . . ?
C56 C57 C60 119.4(5) . . ?
O61 C60 O62 120.2(4) . . ?
O61 C60 C57 119.6(4) . . ?
O62 C60 C57 119.8(4) . . ?
O61 C60 Co3 58.2(2) . 6_576 ?
O62 C60 Co3 63.0(2) . 6_576 ?
C57 C60 Co3 163.4(4) . 6_576 ?
C57 C58 C59 119.9(5) . . ?
C44 C43 C42 120.4(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 C20 120.8(5) . . ?
C13 C14 C20 118.6(5) . . ?
O19 C20 C14 121.2(5) . . ?
O19 C20 C21 120.8(5) . . ?
C14 C20 C21 117.9(5) . . ?
C16 C15 C14 117.8(5) . . ?
C67 C68 C66 119.9(5) 7_556 . ?
N1 C2 C3 122.9(5) . . ?
C12 C11 C16 121.8(5) . . ?
C12 C11 C9 131.4(5) . . ?
C16 C11 C9 106.8(5) . . ?
C23 C22 C21 116.9(5) . . ?
C54 C59 C58 119.9(5) . . ?
C15 C16 C11 121.2(5) . . ?
C15 C16 C17 130.1(5) . . ?
C11 C16 C17 108.7(5) . . ?
C76 N77 C79 121.6(7) . . ?
C76 N77 C78 120.5(7) . . ?
C79 N77 C78 117.8(7) . . ?
C12 C13 C14 120.9(6) . . ?
N1 C6 C5 121.8(6) . . ?
C30 C31 C21 121.3(6) . . ?
C22 C23 C29 121.8(6) . . ?
C22 C23 C24 130.0(5) . . ?
C29 C23 C24 108.2(5) . . ?
C56 C55 C54 119.8(5) . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 C7 118.4(6) . . ?
C4 C3 C7 122.9(5) . . ?
C30 C29 C23 121.8(5) . . ?
C30 C29 C27 130.9(6) . . ?
C23 C29 C27 107.2(6) . . ?
C11 C12 C13 117.8(5) . . ?
C81 N82 C83 123.6(8) . . ?
C81 N82 C84 119.3(8) . . ?
C83 N82 C84 117.1(6) . . ?
O18 C17 N8 125.3(5) . . ?
O18 C17 C16 129.0(5) . . ?
N8 C17 C16 105.7(5) . . ?
C29 C30 C31 117.3(5) . . ?
C38 C33 C34 117.5(6) . . ?
C38 C33 C32 122.7(6) . . ?
C34 C33 C32 119.7(7) . . ?
O25 C24 N26 124.9(6) . . ?
O25 C24 C23 129.5(5) . . ?
N26 C24 C23 105.5(5) . . ?
O10 C9 N8 124.5(6) . . ?
O10 C9 C11 129.0(7) . . ?
N8 C9 C11 106.5(5) . . ?
O28 C27 N26 126.0(7) . . ?
O28 C27 C29 127.4(7) . . ?
N26 C27 C29 106.6(5) . . ?
C55 C56 C57 120.5(5) . . ?
O75 C76 N77 125.3(7) . . ?
C91 N92 C94 123.4(12) . . ?
C91 N92 C93 121.6(12) . . ?
C94 N92 C93 114.6(9) . . ?
N8 C7 C3 112.4(5) . . ?
C5 C4 C3 118.6(5) . . ?
N26 C32 C33 113.5(5) . . ?
C6 C5 C4 120.0(6) . . ?
N35 C36 C37 120.9(7) . . ?
C89 N87 C86 126.3(18) . . ?
C89 N87 C88 112.4(15) . . ?
C86 N87 C88 121.2(15) . . ?
C33 C38 C37 120.2(7) . . ?
C38 C37 C36 119.1(8) . . ?
O80 C81 N82 129.3(10) . . ?
O90 C91 N92 116.8(18) . . ?
O85 C86 N87 130(2) . . ?
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 O51 2.008(3) . ?
Co1 O48 2.090(3) . ?
Co1 O65 2.098(3) 4 ?
Co1 O41 2.100(3) 4 ?
Co1 O62 2.106(3) 6_575 ?
Co1 O69 2.180(3) 4 ?
Co2 O39 1.973(3) . ?
Co2 O69 2.009(3) . ?
Co2 O63 2.014(3) . ?
Co2 N1 2.040(4) . ?
Co2 O65 2.403(3) . ?
Co3 O50 1.980(3) . ?
Co3 O53 2.018(3) . ?
Co3 N35 2.088(4) 2_655 ?
Co3 O61 2.107(3) 6_575 ?
Co3 O75 2.147(4) . ?
Co3 O62 2.213(3) 6_575 ?
Co3 C60 2.477(5) 6_575 ?
O65 C64 1.259(6) . ?
O65 Co1 2.098(3) 4_545 ?
O48 C49 1.242(5) . ?
O69 C70 1.310(5) . ?
O69 Co1 2.180(3) 4_545 ?
O39 C40 1.281(6) . ?
O62 C60 1.275(6) . ?
O62 Co1 2.106(3) 6_576 ?
O62 Co3 2.213(3) 6_576 ?
O41 C40 1.254(6) . ?
O41 Co1 2.100(3) 4_545 ?
O51 C52 1.249(6) . ?
O63 C64 1.271(6) . ?
O71 C70 1.230(6) . ?
O53 C52 1.256(6) . ?
O50 C49 1.269(6) . ?
O61 C60 1.256(6) . ?
O61 Co3 2.107(3) 6_576 ?
N1 C2 1.344(6) . ?
N1 C6 1.347(7) . ?
N35 C34 1.332(7) . ?
N35 C36 1.334(8) . ?
N35 Co3 2.088(4) 2_655 ?
O19 C20 1.216(7) . ?
O75 C76 1.223(8) . ?
O18 C17 1.210(7) . ?
O25 C24 1.212(8) . ?
O10 C9 1.214(7) . ?
O28 C27 1.218(8) . ?
C40 C42 1.501(6) . ?
C64 C66 1.486(6) . ?
C42 C43 1.391(7) . ?
C42 C47 1.392(7) . ?
C45 C44 1.386(7) . ?
C45 C46 1.393(7) . ?
C45 C49 1.517(6) . ?
N8 C9 1.378(9) . ?
N8 C17 1.397(7) . ?
N8 C7 1.462(8) . ?
C73 C72 1.384(7) . ?
C73 C74 1.393(7) 7 ?
C52 C54 1.510(6) . ?
C54 C59 1.385(7) . ?
C54 C55 1.386(7) . ?
C66 C67 1.384(7) . ?
C66 C68 1.392(7) . ?
C70 C72 1.488(6) . ?
C72 C74 1.399(6) . ?
C46 C47 1.391(6) . ?
N26 C27 1.366(9) . ?
N26 C24 1.404(8) . ?
N26 C32 1.473(8) . ?
C74 C73 1.393(7) 7 ?
C67 C68 1.386(7) 7_556 ?
C44 C43 1.386(6) . ?
C34 C33 1.393(8) . ?
C21 C31 1.401(7) . ?
C21 C22 1.411(8) . ?
C21 C20 1.499(8) . ?
C57 C58 1.373(7) . ?
C57 C56 1.391(7) . ?
C57 C60 1.486(6) . ?
C60 Co3 2.477(5) 6_576 ?
C58 C59 1.398(7) . ?
C14 C15 1.403(8) . ?
C14 C13 1.405(7) . ?
C14 C20 1.496(7) . ?
C15 C16 1.374(7) . ?
C68 C67 1.386(7) 7_556 ?
C2 C3 1.375(7) . ?
C11 C12 1.373(9) . ?
C11 C16 1.398(7) . ?
C11 C9 1.494(8) . ?
C22 C23 1.371(8) . ?
C16 C17 1.476(8) . ?
N77 C76 1.321(8) . ?
N77 C79 1.446(10) . ?
N77 C78 1.449(11) . ?
C13 C12 1.390(8) . ?
C6 C5 1.371(8) . ?
C31 C30 1.383(8) . ?
C23 C29 1.394(8) . ?
C23 C24 1.488(9) . ?
C55 C56 1.378(7) . ?
C3 C4 1.382(10) . ?
C3 C7 1.517(9) . ?
C29 C30 1.380(9) . ?
C29 C27 1.499(9) . ?
N82 C81 1.327(9) . ?
N82 C83 1.445(10) . ?
N82 C84 1.471(11) . ?
C33 C38 1.349(12) . ?
C33 C32 1.499(10) . ?
O80 C81 1.207(12) . ?
N92 C91 1.337(16) . ?
N92 C94 1.439(13) . ?
N92 C93 1.451(11) . ?
C4 C5 1.379(11) . ?
C36 C37 1.403(10) . ?
N87 C89 1.339(18) . ?
N87 C86 1.340(19) . ?
N87 C88 1.440(19) . ?
C38 C37 1.379(13) . ?
O90 C91 1.31(2) . ?
C86 O85 1.268(14) . ?
