#------------------------------------------------------------------------------
#$Date: 2022-06-15 00:35:23 +0200 (Wed 15 de Jun de 2022) $
#$Revision: 276031 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245074.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_7245074
loop_
_publ_author_name
'Ding, Tao'
'Li, Zi-Yu'
'Gao, Dan'
'Zheng, Li-Na'
'Shi, Lan-Ting'
'Gong, Xue-Song'
'Gao, Ziwei'
_publ_section_title
;
 Construction of two novel non-penetrating Co-MOFs derived from designed
 2,4,6-tri(2,4-dicarboxyphenyl) pyridine: synthesis, structure and gas
 adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00553K
_journal_year                    2022
_chemical_formula_moiety         '0.25(C232 H160 Co28 N8 O136)'
_chemical_formula_sum            'C58 H40 Co7 N2 O34'
_chemical_formula_weight         1721.43
_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   mixed
_audit_creation_date             2018-06-09
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-02-01 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.747(3)
_cell_length_b                   13.0267(11)
_cell_length_c                   26.875(2)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.759
_cell_measurement_theta_min      2.178
_cell_volume                     10179.4(15)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40931
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0891 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.7901. The λ/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             3452
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0476
_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)+(0.0957P)²+27.0191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             8965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00553k2.cif
_cod_data_source_block           4_sq
_cod_original_cell_volume        10179.2(15)
_cod_database_code               7245074
_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, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O8, O11, C29, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O8(0.5) O8A(0.5)
5.a Riding coordinates:
 O3(H3), O4(H4), O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C5(H5), C6(H6), C9(H9), C11(H11), C15(H15), C16(H16),
 C18(H18), C22(H22), C23(H23), C24(H24)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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 0.18612(2) 0.98143(4) 0.43779(2) 0.01541(16) Uani 1 1 d . . . . .
Co2 Co 0.17467(2) 0.80502(4) 0.36011(2) 0.01771(17) Uani 1 1 d . . . . .
Co3 Co 0.2500 0.7500 0.5000 0.01164(19) Uani 1 2 d S T P . .
Co4 Co 0.13203(2) 1.06429(4) 0.31317(2) 0.01675(17) Uani 1 1 d . . . . .
O1 O 0.24175(10) 0.7983(3) 0.36750(12) 0.0310(7) Uani 1 1 d . . . . .
O2 O 0.28156(9) 0.7148(2) 0.44526(10) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.19333(8) 0.82163(19) 0.44323(10) 0.0142(5) Uani 1 1 d . . . . .
H3 H 0.1762 0.7938 0.4578 0.021 Uiso 1 1 d R . . . .
O4 O 0.18058(9) 0.9683(2) 0.35811(10) 0.0172(6) Uani 1 1 d . . . . .
H4 H 0.2008 0.9757 0.3452 0.026 Uiso 1 1 d R . . . .
O5 O 0.25635(9) 1.0143(2) 0.46377(11) 0.0228(6) Uani 1 1 d . . . . .
O6 O 0.38681(10) 0.5433(2) 0.59647(15) 0.0367(8) Uani 1 1 d . . . . .
O7 O 0.39522(10) 0.6745(2) 0.65383(13) 0.0315(7) Uani 1 1 d . . . . .
O8 O 0.2699(6) 0.6431(16) 0.2139(11) 0.077(6) Uani 0.5 1 d . U . A 1
O9 O 0.38178(10) 1.3321(2) 0.64092(11) 0.0259(7) Uani 1 1 d . . . . .
O10 O 0.32207(10) 1.3597(2) 0.56207(12) 0.0281(7) Uani 1 1 d . . . . .
O11 O 0.34138(13) 0.6667(3) 0.22028(13) 0.0409(8) Uani 1 1 d . U . . .
O12 O 0.61798(10) 0.5399(2) 0.73365(13) 0.0341(8) Uani 1 1 d . . . . .
O13 O 0.56758(11) 0.4689(3) 0.75968(12) 0.0334(8) Uani 1 1 d . . . . .
O14 O 0.16873(12) 0.6445(2) 0.36731(13) 0.0383(8) Uani 1 1 d . . . . .
H14A H 0.1562 0.6259 0.3878 0.057 Uiso 1 1 d R . . . .
H14B H 0.1967 0.6264 0.3852 0.057 Uiso 1 1 d R . . . .
O15 O 0.15390(13) 0.7802(3) 0.27707(12) 0.0434(9) Uani 1 1 d . . . . .
H15A H 0.1269 0.7820 0.2559 0.065 Uiso 1 1 d R . . . .
H15B H 0.1631 0.8268 0.2595 0.065 Uiso 1 1 d R . . . .
O16 O 0.18723(12) 0.9802(2) 0.51684(13) 0.0371(8) Uani 1 1 d . . . . .
H16A H 0.2144 0.9618 0.5388 0.056 Uiso 1 1 d R . . . .
H16B H 0.1685 0.9385 0.5188 0.056 Uiso 1 1 d R . . . .
O17 O 0.28941(9) 0.88813(19) 0.52278(11) 0.0191(6) Uani 1 1 d . . . . .
C31 C 0.27586(14) 0.7493(3) 0.39880(15) 0.0184(8) Uani 1 1 d . . . . .
N1 N 0.36584(12) 0.8620(3) 0.48058(15) 0.0282(8) Uani 1 1 d . . . . .
H1 H 0.3447 0.8990 0.4555 0.034 Uiso 1 1 calc R . . . .
C2 C 0.31275(14) 0.7274(3) 0.37826(16) 0.0212(9) Uani 1 1 d . . . . .
C3 C 0.29823(15) 0.6999(4) 0.32404(17) 0.0296(10) Uani 1 1 d . . . . .
H3A H 0.2662 0.6950 0.3021 0.035 Uiso 1 1 calc R . . . .
C4 C 0.32945(16) 0.6792(4) 0.30120(18) 0.0320(11) Uani 1 1 d . . . . .
C5 C 0.37556(17) 0.6834(4) 0.3332(2) 0.0403(13) Uani 1 1 d . . . . .
H5 H 0.3972 0.6692 0.3178 0.048 Uiso 1 1 calc R . . . .
C6 C 0.39078(16) 0.7082(4) 0.38749(19) 0.0357(12) Uani 1 1 d . . . . .
H6 H 0.4228 0.7093 0.4095 0.043 Uiso 1 1 calc R . . . .
C7 C 0.35947(14) 0.7317(3) 0.41055(16) 0.0221(9) Uani 1 1 d . . . . .
C8 C 0.37865(13) 0.7682(3) 0.46757(16) 0.0195(9) Uani 1 1 d . . . . .
C9 C 0.41245(13) 0.7108(3) 0.50675(15) 0.0183(8) Uani 1 1 d . . . . .
H9 H 0.4217 0.6465 0.4979 0.022 Uiso 1 1 calc R . . . .
C10 C 0.43250(13) 0.7487(3) 0.55885(16) 0.0200(9) Uani 1 1 d . . . . .
C11 C 0.42005(12) 0.8406(3) 0.57237(15) 0.0168(8) Uani 1 1 d . . . . .
H11 H 0.4344 0.8656 0.6085 0.020 Uiso 1 1 calc R . . . .
C12 C 0.38655(13) 0.8972(3) 0.53334(16) 0.0184(8) Uani 1 1 d . . . . .
C14 C 0.37608(13) 1.0007(3) 0.54859(16) 0.0189(8) Uani 1 1 d . . . . .
C15 C 0.41280(15) 1.0625(3) 0.5800(2) 0.0321(11) Uani 1 1 d . . . . .
H15 H 0.4433 1.0368 0.5913 0.038 Uiso 1 1 calc R . . . .
C16 C 0.40600(14) 1.1604(3) 0.59491(19) 0.0309(11) Uani 1 1 d . . . . .
H16 H 0.4315 1.2002 0.6177 0.037 Uiso 1 1 calc R . . . .
C17 C 0.36118(13) 1.2013(3) 0.57635(16) 0.0184(8) Uani 1 1 d . . . . .
C18 C 0.32449(13) 1.1419(3) 0.54303(16) 0.0172(8) Uani 1 1 d . . . . .
H18 H 0.2944 1.1702 0.5285 0.021 Uiso 1 1 calc R . . . .
C19 C 0.33145(13) 1.0405(3) 0.53062(15) 0.0152(8) Uani 1 1 d . . . . .
C20 C 0.28911(13) 0.9748(3) 0.50261(15) 0.0157(8) Uani 1 1 d . . . . .
C21 C 0.46957(14) 0.6887(3) 0.60144(17) 0.0225(9) Uani 1 1 d . . . . .
C22 C 0.51431(16) 0.6987(5) 0.6076(2) 0.0461(15) Uani 1 1 d . . . . .
H22 H 0.5218 0.7434 0.5844 0.055 Uiso 1 1 calc R . . . .
C23 C 0.54898(15) 0.6433(4) 0.6480(2) 0.0425(13) Uani 1 1 d . . . . .
H23 H 0.5799 0.6496 0.6516 0.051 Uiso 1 1 calc R . . . .
C24 C 0.49381(14) 0.5686(3) 0.67635(17) 0.0242(9) Uani 1 1 d . . . . .
H24 H 0.4866 0.5236 0.6997 0.029 Uiso 1 1 calc R . . . .
C25 C 0.45893(13) 0.6230(3) 0.63604(17) 0.0222(9) Uani 1 1 d . . . . .
C26 C 0.40976(13) 0.6122(3) 0.62837(17) 0.0209(9) Uani 1 1 d . . . . .
C27 C 0.53906(14) 0.5800(3) 0.68246(17) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.57690(14) 0.5261(3) 0.72739(17) 0.0234(9) Uani 1 1 d . . . . .
C29 C 0.31307(19) 0.6534(5) 0.2412(2) 0.0446(13) Uani 1 1 d . U . . .
C30 C 0.35445(13) 1.3062(3) 0.59437(16) 0.0172(8) Uani 1 1 d . . . . .
O8A O 0.2764(5) 0.6055(15) 0.2187(10) 0.057(4) Uani 0.5 1 d . U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
O3 Co1 O5 96.22(10) . . ?
O3 Co1 O6 87.11(11) . 7_566 ?
O3 Co1 O16 87.99(11) . . ?
O4 Co1 O3 87.25(10) . . ?
O4 Co1 O5 89.92(11) . . ?
O4 Co1 O6 85.15(12) . 7_566 ?
O4 Co1 O10 97.13(11) . 7_576 ?
O4 Co1 O16 173.75(12) . . ?
O5 Co1 O6 173.93(13) . 7_566 ?
O5 Co1 O16 94.62(13) . . ?
O10 Co1 O3 175.46(11) 7_576 . ?
O10 Co1 O5 85.01(11) 7_576 . ?
O10 Co1 O6 92.06(12) 7_576 7_566 ?
O10 Co1 O16 87.56(12) 7_576 . ?
O16 Co1 O6 90.56(14) . 7_566 ?
O1 Co2 O3 93.63(11) . . ?
O1 Co2 O4 86.97(12) . . ?
O1 Co2 O7 173.54(12) . 7_566 ?
O1 Co2 O14 94.34(14) . . ?
O1 Co2 O15 88.10(13) . . ?
O3 Co2 O4 86.19(10) . . ?
O3 Co2 O7 90.19(11) . 7_566 ?
O3 Co2 O14 90.11(11) . . ?
O3 Co2 O15 176.50(13) . . ?
O7 Co2 O4 88.10(11) 7_566 . ?
O7 Co2 O14 90.86(13) 7_566 . ?
O14 Co2 O4 176.15(12) . . ?
O15 Co2 O4 96.95(12) . . ?
O15 Co2 O7 88.36(13) . 7_566 ?
O15 Co2 O14 86.72(13) . . ?
O2 Co3 O2 180.00(7) . 7_566 ?
O2 Co3 O17 89.72(11) . . ?
O2 Co3 O17 90.28(11) . 7_566 ?
O2 Co3 O17 90.28(11) 7_566 . ?
O2 Co3 O17 89.72(11) 7_566 7_566 ?
O3 Co3 O2 95.68(10) . . ?
O3 Co3 O2 84.32(10) 7_566 . ?
O3 Co3 O2 95.68(10) 7_566 7_566 ?
O3 Co3 O2 84.32(10) . 7_566 ?
O3 Co3 O3 180.0 . 7_566 ?
O3 Co3 O17 93.88(10) . . ?
O3 Co3 O17 86.12(10) 7_566 . ?
O3 Co3 O17 93.88(10) 7_566 7_566 ?
O3 Co3 O17 86.12(10) . 7_566 ?
O17 Co3 O17 180.00(15) . 7_566 ?
O4 Co4 O9 111.22(11) . 7_576 ?
O4 Co4 O11 109.52(14) . 4 ?
O4 Co4 O13 128.22(13) . 8_465 ?
O9 Co4 O13 100.01(12) 7_576 8_465 ?
O11 Co4 O9 93.71(13) 4 7_576 ?
O11 Co4 O13 108.43(14) 4 8_465 ?
C31 O1 Co2 132.1(3) . . ?
C31 O2 Co3 132.9(2) . . ?
Co1 O3 H3 112.2 . . ?
Co2 O3 Co1 93.00(10) . . ?
Co2 O3 H3 118.8 . . ?
Co3 O3 Co1 122.79(12) . . ?
Co3 O3 Co2 122.45(12) . . ?
Co3 O3 H3 89.7 . . ?
Co1 O4 Co2 91.59(10) . . ?
Co1 O4 H4 130.1 . . ?
Co2 O4 H4 102.2 . . ?
Co4 O4 Co1 107.42(12) . . ?
Co4 O4 Co2 126.17(13) . . ?
Co4 O4 H4 102.2 . . ?
C20 O5 Co1 127.7(3) . . ?
C26 O6 Co1 129.2(3) . 7_566 ?
C26 O7 Co2 124.8(3) . 7_566 ?
C30 O9 Co4 124.5(3) . 7_576 ?
C30 O10 Co1 128.1(2) . 7_576 ?
C29 O11 Co4 128.8(4) . 4_545 ?
C28 O13 Co4 99.5(3) . 8_566 ?
Co2 O14 H14A 115.5 . . ?
Co2 O14 H14B 102.3 . . ?
H14A O14 H14B 102.2 . . ?
Co2 O15 H15A 122.3 . . ?
Co2 O15 H15B 115.7 . . ?
H15A O15 H15B 94.9 . . ?
Co1 O16 H16A 107.4 . . ?
Co1 O16 H16B 110.3 . . ?
H16A O16 H16B 108.9 . . ?
C20 O17 Co3 137.3(2) . . ?
O1 C31 O2 125.9(4) . . ?
O1 C31 C2 116.2(3) . . ?
O2 C31 C2 117.9(3) . . ?
C8 N1 H1 120.4 . . ?
C8 N1 C12 119.3(3) . . ?
C12 N1 H1 120.4 . . ?
C3 C2 C31 117.0(4) . . ?
C7 C2 C31 123.8(4) . . ?
C7 C2 C3 119.2(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C29 120.8(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C29 119.9(4) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 119.0(4) . . ?
C2 C7 C8 123.5(4) . . ?
C6 C7 C8 117.3(4) . . ?
N1 C8 C7 120.5(3) . . ?
N1 C8 C9 120.3(4) . . ?
C9 C8 C7 119.0(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C21 119.6(4) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 C21 118.9(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
N1 C12 C14 121.2(3) . . ?
C11 C12 N1 120.7(3) . . ?
C11 C12 C14 117.9(3) . . ?
C15 C14 C12 117.9(3) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 C12 123.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C30 119.1(4) . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 C30 121.9(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 120.1(3) . . ?
C14 C19 C20 122.4(3) . . ?
C18 C19 C20 117.2(3) . . ?
O5 C20 O17 126.3(4) . . ?
O5 C20 C19 117.2(3) . . ?
O17 C20 C19 116.3(3) . . ?
C22 C21 C10 120.3(4) . . ?
C22 C21 C25 119.5(4) . . ?
C25 C21 C10 120.2(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C27 C23 C22 120.9(4) . . ?
C27 C23 H23 119.5 . . ?
C25 C24 H24 120.0 . . ?
C27 C24 H24 120.0 . . ?
C27 C24 C25 120.0(4) . . ?
C21 C25 C26 118.8(3) . . ?
C24 C25 C21 119.9(4) . . ?
C24 C25 C26 121.3(4) . . ?
O6 C26 O7 126.4(4) . . ?
O6 C26 C25 116.7(4) . . ?
O7 C26 C25 116.9(4) . . ?
C23 C27 C24 119.6(4) . . ?
C23 C27 C28 120.1(4) . . ?
C24 C27 C28 120.2(4) . . ?
O12 C28 O13 120.5(4) . . ?
O12 C28 C27 119.6(4) . . ?
O13 C28 C27 119.9(4) . . ?
O8 C29 C4 117.7(14) . . ?
O11 C29 O8 123.8(14) . . ?
O11 C29 C4 116.4(5) . . ?
O8A C29 O11 123.5(13) . . ?
O8A C29 C4 118.9(13) . . ?
O9 C30 O10 126.1(4) . . ?
O9 C30 C17 116.0(3) . . ?
O10 C30 C17 117.8(3) . . ?
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 O3 2.093(3) . ?
Co1 O4 2.084(3) . ?
Co1 O5 2.096(3) . ?
Co1 O6 2.145(3) 7_566 ?
Co1 O10 2.087(3) 7_576 ?
Co1 O16 2.111(3) . ?
Co2 O1 2.060(3) . ?
Co2 O3 2.080(3) . ?
Co2 O4 2.138(3) . ?
Co2 O7 2.114(3) 7_566 ?
Co2 O14 2.115(3) . ?
Co2 O15 2.083(3) . ?
Co3 O2 2.136(3) . ?
Co3 O2 2.136(3) 7_566 ?
Co3 O3 2.057(2) . ?
Co3 O3 2.057(2) 7_566 ?
Co3 O17 2.136(3) . ?
Co3 O17 2.136(3) 7_566 ?
Co4 O4 1.976(3) . ?
Co4 O9 1.993(3) 7_576 ?
Co4 O11 1.977(3) 4 ?
Co4 O13 2.019(3) 8_465 ?
O1 C31 1.247(5) . ?
O2 C31 1.269(5) . ?
O3 H3 0.8666 . ?
O4 H4 0.8483 . ?
O5 C20 1.251(5) . ?
O6 Co1 2.145(3) 7_566 ?
O6 C26 1.253(5) . ?
O7 Co2 2.114(3) 7_566 ?
O7 C26 1.263(5) . ?
O8 C29 1.276(19) . ?
O9 Co4 1.993(3) 7_576 ?
O9 C30 1.249(5) . ?
O10 Co1 2.087(3) 7_576 ?
O10 C30 1.256(5) . ?
O11 Co4 1.977(3) 4_545 ?
O11 C29 1.250(6) . ?
O12 C28 1.259(5) . ?
O13 Co4 2.019(3) 8_566 ?
O13 C28 1.266(5) . ?
O14 H14A 0.8338 . ?
O14 H14B 0.8565 . ?
O15 H15A 0.8169 . ?
O15 H15B 0.8878 . ?
O16 H16A 0.8604 . ?
O16 H16B 0.8212 . ?
O17 C20 1.251(5) . ?
C31 C2 1.509(6) . ?
N1 H1 0.8800 . ?
N1 C8 1.376(5) . ?
N1 C12 1.380(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.387(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(6) . ?
C4 C5 1.369(7) . ?
C4 C29 1.519(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(6) . ?
C7 C8 1.482(5) . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 C11 1.356(5) . ?
C10 C21 1.491(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(5) . ?
C12 C14 1.485(5) . ?
C14 C15 1.389(6) . ?
C14 C19 1.400(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(6) . ?
C17 C18 1.386(5) . ?
C17 C30 1.494(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(5) . ?
C19 C20 1.514(5) . ?
C21 C22 1.369(6) . ?
C21 C25 1.401(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(6) . ?
C23 H23 0.9500 . ?
C23 C27 1.367(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(6) . ?
C24 C27 1.387(6) . ?
C25 C26 1.497(6) . ?
C27 C28 1.494(5) . ?
C29 O8A 1.242(17) . ?
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
Co1 O5 C20 O17 24.6(6) . . . . ?
Co1 O5 C20 C19 -150.9(3) . . . . ?
Co1 O6 C26 O7 11.1(7) 7_566 . . . ?
Co1 O6 C26 C25 -167.4(3) 7_566 . . . ?
Co1 O10 C30 O9 20.5(6) 7_576 . . . ?
Co1 O10 C30 C17 -160.1(3) 7_576 . . . ?
Co2 O1 C31 O2 -23.7(6) . . . . ?
Co2 O1 C31 C2 154.6(3) . . . . ?
Co2 O7 C26 O6 -10.3(6) 7_566 . . . ?
Co2 O7 C26 C25 168.2(3) 7_566 . . . ?
Co3 O2 C31 O1 -17.9(6) . . . . ?
Co3 O2 C31 C2 163.8(3) . . . . ?
Co3 O17 C20 O5 17.1(7) . . . . ?
Co3 O17 C20 C19 -167.4(3) . . . . ?
Co4 O9 C30 O10 25.1(6) 7_576 . . . ?
Co4 O9 C30 C17 -154.3(3) 7_576 . . . ?
Co4 O11 C29 O8 -78.9(13) 4_545 . . . ?
Co4 O11 C29 C4 117.9(5) 4_545 . . . ?
Co4 O11 C29 O8A -49.8(13) 4_545 . . . ?
Co4 O13 C28 O12 4.5(5) 8_566 . . . ?
Co4 O13 C28 C27 -173.7(3) 8_566 . . . ?
O1 C31 C2 C3 -40.5(6) . . . . ?
O1 C31 C2 C7 140.7(4) . . . . ?
O2 C31 C2 C3 138.0(4) . . . . ?
O2 C31 C2 C7 -40.8(6) . . . . ?
C31 C2 C3 C4 179.4(4) . . . . ?
C31 C2 C7 C6 178.9(4) . . . . ?
C31 C2 C7 C8 -6.4(7) . . . . ?
N1 C8 C9 C10 0.8(6) . . . . ?
N1 C12 C14 C15 -132.6(4) . . . . ?
N1 C12 C14 C19 44.0(6) . . . . ?
C2 C3 C4 C5 1.8(8) . . . . ?
C2 C3 C4 C29 -177.5(5) . . . . ?
C2 C7 C8 N1 -52.6(6) . . . . ?
C2 C7 C8 C9 132.8(4) . . . . ?
C3 C2 C7 C6 0.2(7) . . . . ?
C3 C2 C7 C8 174.9(4) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C3 C4 C29 O8 -5.6(14) . . . . ?
C3 C4 C29 O11 158.7(5) . . . . ?
C3 C4 C29 O8A -33.0(12) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C4 C29 O8 175.1(12) . . . . ?
C5 C4 C29 O11 -20.6(8) . . . . ?
C5 C4 C29 O8A 147.7(11) . . . . ?
C5 C6 C7 C2 1.5(7) . . . . ?
C5 C6 C7 C8 -173.6(5) . . . . ?
C6 C7 C8 N1 122.3(5) . . . . ?
C6 C7 C8 C9 -52.4(6) . . . . ?
C7 C2 C3 C4 -1.8(7) . . . . ?
C7 C8 C9 C10 175.4(4) . . . . ?
C8 N1 C12 C11 1.0(6) . . . . ?
C8 N1 C12 C14 176.0(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8 C9 C10 C21 -179.0(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C9 C10 C21 C22 85.6(6) . . . . ?
C9 C10 C21 C25 -95.5(5) . . . . ?
C10 C11 C12 N1 -0.6(6) . . . . ?
C10 C11 C12 C14 -175.8(4) . . . . ?
C10 C21 C22 C23 179.2(5) . . . . ?
C10 C21 C25 C24 -178.8(4) . . . . ?
C10 C21 C25 C26 1.7(6) . . . . ?
C11 C10 C21 C22 -93.0(6) . . . . ?
C11 C10 C21 C25 85.9(5) . . . . ?
C11 C12 C14 C15 42.5(6) . . . . ?
C11 C12 C14 C19 -140.9(4) . . . . ?
C12 N1 C8 C7 -175.6(4) . . . . ?
C12 N1 C8 C9 -1.1(6) . . . . ?
C12 C14 C15 C16 178.7(4) . . . . ?
C12 C14 C19 C18 -174.8(4) . . . . ?
C12 C14 C19 C20 11.5(6) . . . . ?
C14 C15 C16 C17 -2.8(8) . . . . ?
C14 C19 C20 O5 -140.9(4) . . . . ?
C14 C19 C20 O17 43.2(5) . . . . ?
C15 C14 C19 C18 1.8(6) . . . . ?
C15 C14 C19 C20 -171.9(4) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C15 C16 C17 C30 178.2(4) . . . . ?
C16 C17 C18 C19 3.9(6) . . . . ?
C16 C17 C30 O9 -32.4(6) . . . . ?
C16 C17 C30 O10 148.2(4) . . . . ?
C17 C18 C19 C14 -4.7(6) . . . . ?
C17 C18 C19 C20 169.3(4) . . . . ?
C18 C17 C30 O9 145.9(4) . . . . ?
C18 C17 C30 O10 -33.5(6) . . . . ?
C18 C19 C20 O5 45.3(5) . . . . ?
C18 C19 C20 O17 -130.7(4) . . . . ?
C19 C14 C15 C16 2.0(7) . . . . ?
C21 C10 C11 C12 178.9(4) . . . . ?
C21 C22 C23 C27 -1.2(9) . . . . ?
C21 C25 C26 O6 89.7(5) . . . . ?
C21 C25 C26 O7 -89.0(5) . . . . ?
C22 C21 C25 C24 0.1(7) . . . . ?
C22 C21 C25 C26 -179.4(5) . . . . ?
C22 C23 C27 C24 1.7(8) . . . . ?
C22 C23 C27 C28 -176.5(5) . . . . ?
C23 C27 C28 O12 0.7(7) . . . . ?
C23 C27 C28 O13 178.9(5) . . . . ?
C24 C25 C26 O6 -89.8(5) . . . . ?
C24 C25 C26 O7 91.5(5) . . . . ?
C24 C27 C28 O12 -177.5(4) . . . . ?
C24 C27 C28 O13 0.7(6) . . . . ?
C25 C21 C22 C23 0.3(8) . . . . ?
C25 C24 C27 C23 -1.3(7) . . . . ?
C25 C24 C27 C28 176.9(4) . . . . ?
C27 C24 C25 C21 0.5(7) . . . . ?
C27 C24 C25 C26 179.9(4) . . . . ?
C29 C4 C5 C6 179.2(5) . . . . ?
C30 C17 C18 C19 -174.4(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.014 -0.015 5303 3106 ' '
