#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:21:26 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061274.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_7061274
loop_
_publ_author_name
'Zhou, Tao'
'Qian, Jianlei'
'Lu, Xin'
'Xu, Heng'
'Chen, Lei'
'Zhang, Chuanlei'
_publ_section_title
;
 Metal--organic framework based on flexible ligands and CoII--CoII--CoII
 system: selective gas adsorption and magnetic properties
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4307
_journal_page_last               4313
_journal_paper_doi               10.1039/D1NJ06042B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C62 H50 Co3 N6 O12, 3[C3H7NO], 8[H2O]'
_chemical_formula_sum            'C71 H87 Co3 N9 O23'
_chemical_formula_weight         1611.28
_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_date             2022-01-14
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.862(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.608(5)
_cell_length_b                   10.5511(18)
_cell_length_c                   29.400(5)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.62
_cell_volume                     7427(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.1582
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26700
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.539
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.865
_exptl_transmission_factor_min   0.820
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0795
_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)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4394
_reflns_number_total             6772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj06042b1.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7061274.cif.'
_cod_database_code               7061274
_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_max   0.830
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C28(H28A,H28B), C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C12(H12), C11(H11), C25(H25), C19(H19), C22(H22), C14(H14),
 C15(H15), C23(H23), C30(H30), C4(H4), C3(H3), C31(H31), C7(H7), C26(H26),
 C27(H27), C6(H6)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 539 electrons were found
in a volume of 2708Å³ in 1 void per unit cell. This is
consistent with the presence of 3[C3H7NO], 8[H2O] per Formula Unit 
which account for 800 electrons per unit cell.
;
_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
Co2 Co 0.500000 0.000000 0.500000 0.0333(3) Uani 1 2 d S . P . .
Co1 Co 0.01630(3) 0.74885(6) 0.44524(2) 0.0431(2) Uani 1 1 d . . . . .
O2 O 0.03152(14) 0.4438(3) 0.45028(12) 0.0480(8) Uani 1 1 d . . . . .
O5 O 0.43409(15) 0.2833(4) 0.40058(14) 0.0573(9) Uani 1 1 d . . . . .
O1 O 0.03914(15) 0.6178(3) 0.41053(14) 0.0558(9) Uani 1 1 d . . . . .
O6 O 0.44349(15) 0.1104(4) 0.44395(14) 0.0652(10) Uani 1 1 d . . . . .
O4 O 0.01305(19) 0.1578(4) 0.00887(14) 0.0670(11) Uani 1 1 d . . . . .
O3 O 0.05529(16) 0.3414(4) 0.02353(16) 0.0662(11) Uani 1 1 d . . . . .
N2 N 0.12168(17) 1.0582(4) 0.46978(16) 0.0528(11) Uani 1 1 d . . . . .
N1 N 0.06811(17) 0.8895(4) 0.44403(15) 0.0496(10) Uani 1 1 d . . . . .
N3 N 0.14172(17) 0.1856(5) 0.28667(16) 0.0609(13) Uani 1 1 d . . . . .
C21 C 0.0720(2) 0.2081(5) 0.09523(19) 0.0434(11) Uani 1 1 d . . . . .
C20 C 0.0690(2) 0.0860(5) 0.11003(18) 0.0499(13) Uani 1 1 d . . . . .
H20 H 0.050099 0.024704 0.085816 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1216(2) 0.1414(5) 0.19686(19) 0.0515(13) Uani 1 1 d . . . . .
C12 C 0.3291(2) 0.0736(5) 0.4055(2) 0.0556(13) Uani 1 1 d . . . . .
H12 H 0.352442 0.011341 0.426542 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4130(2) 0.1916(5) 0.41336(18) 0.0461(12) Uani 1 1 d . . . . .
C13 C 0.35136(19) 0.1783(5) 0.39232(17) 0.0455(12) Uani 1 1 d . . . . .
C11 C 0.2726(2) 0.0632(6) 0.3871(2) 0.0626(15) Uani 1 1 d . . . . .
H11 H 0.257798 -0.007313 0.395959 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0808(2) 0.9921(5) 0.4728(2) 0.0529(13) Uani 1 1 d . . . . .
H25 H 0.063169 1.015133 0.492825 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1981(2) 1.2159(6) 0.4979(2) 0.0612(15) Uani 1 1 d . . . . .
C19 C 0.0935(2) 0.0537(5) 0.16030(19) 0.0527(13) Uani 1 1 d . . . . .
H19 H 0.091092 -0.029430 0.169652 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2363(2) 0.1543(6) 0.35563(19) 0.0545(14) Uani 1 1 d . . . . .
C2 C 0.04945(19) 0.4204(5) 0.37892(19) 0.0476(12) Uani 1 1 d . . . . .
C1 C 0.0391(2) 0.4989(5) 0.4164(2) 0.0483(12) Uani 1 1 d . . . . .
C22 C 0.0995(2) 0.2981(5) 0.1314(2) 0.0602(15) Uani 1 1 d . . . . .
H22 H 0.100287 0.381660 0.121684 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3164(2) 0.2700(5) 0.3617(2) 0.0604(15) Uani 1 1 d . . . . .
H14 H 0.331092 0.341375 0.353349 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2590(2) 0.2563(6) 0.3433(2) 0.0642(16) Uani 1 1 d . . . . .
H15 H 0.235641 0.318196 0.322002 0.077 Uiso 1 1 calc R U . . .
C23 C 0.1258(3) 0.2658(5) 0.1818(2) 0.0672(16) Uani 1 1 d . . . . .
H23 H 0.146176 0.326229 0.205855 0.081 Uiso 1 1 calc R U . . .
C17 C 0.1508(2) 0.1009(6) 0.25181(19) 0.0656(16) Uani 1 1 d . . . . .
H17A H 0.137920 0.016836 0.254943 0.079 Uiso 1 1 calc R U . . .
H17B H 0.190593 0.095523 0.261658 0.079 Uiso 1 1 calc R U . . .
C30 C 0.2014(3) 1.3058(6) 0.4659(2) 0.0689(16) Uani 1 1 d . . . . .
H30 H 0.169140 1.345423 0.442726 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0481(2) 0.2172(6) 0.3412(2) 0.0642(16) Uani 1 1 d . . . . .
H4 H 0.039504 0.131281 0.338776 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1426(3) 1.1808(6) 0.4963(3) 0.0734(19) Uani 1 1 d . . . . .
H28A H 0.146396 1.174578 0.530586 0.088 Uiso 1 1 calc R U . . .
H28B H 0.115726 1.247054 0.479136 0.088 Uiso 1 1 calc R U . . .
C3 C 0.0388(2) 0.2920(6) 0.3755(2) 0.0590(15) Uani 1 1 d . . . . .
H3 H 0.025106 0.254913 0.396529 0.071 Uiso 1 1 calc R U . . .
C31 C 0.2468(3) 1.1618(6) 0.5319(2) 0.0703(17) Uani 1 1 d . . . . .
H31 H 0.245227 1.101385 0.554282 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1747(2) 0.1416(7) 0.3388(2) 0.0674(17) Uani 1 1 d . . . . .
H9A H 0.165918 0.053406 0.341180 0.081 Uiso 1 1 calc R U . . .
H9B H 0.164240 0.190162 0.361306 0.081 Uiso 1 1 calc R U . . .
C24 C 0.0445(3) 0.2374(5) 0.0403(2) 0.0559(15) Uani 1 1 d . . . . .
C7 C 0.0698(3) 0.4731(6) 0.3472(2) 0.0698(17) Uani 1 1 d . . . . .
H7 H 0.076467 0.559836 0.348233 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0696(2) 0.2675(6) 0.3110(2) 0.0629(16) Uani 1 1 d . . . . .
C26 C 0.1363(3) 0.9945(6) 0.4363(3) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.163140 1.018044 0.425655 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1036(3) 0.8924(6) 0.4223(2) 0.076(2) Uani 1 1 d . . . . .
H27 H 0.105093 0.830661 0.400340 0.092 Uiso 1 1 calc R U . . .
C8 C 0.0820(2) 0.1874(7) 0.2747(2) 0.0703(18) Uani 1 1 d . . . . .
H8A H 0.069547 0.101316 0.275416 0.084 Uiso 1 1 calc R U . . .
H8B H 0.061045 0.219902 0.240685 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0803(3) 0.3973(7) 0.3140(2) 0.0783(19) Uani 1 1 d . . . . .
H6 H 0.094759 0.433318 0.293305 0.094 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'
Co Co 0.3494 0.9721 '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'
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
O2 Co2 O2 180.00(9) 3_545 7_556 y
O2 Co2 O3 88.88(13) 3_545 4_545 y
O2 Co2 O3 91.12(13) 7_556 4_545 y
O2 Co2 O3 91.12(13) 3_545 8_556 y
O2 Co2 O3 88.88(13) 7_556 8_556 y
O6 Co2 O2 91.37(14) . 7_556 y
O6 Co2 O2 91.37(14) 5_656 3_545 y
O6 Co2 O2 88.63(14) 5_656 7_556 y
O6 Co2 O2 88.63(14) . 3_545 y
O6 Co2 O6 180.0 . 5_656 y
O6 Co2 O3 91.44(17) 5_656 8_556 y
O6 Co2 O3 91.44(17) . 4_545 y
O6 Co2 O3 88.56(17) . 8_556 y
O6 Co2 O3 88.56(17) 5_656 4_545 y
O3 Co2 O3 180.0(2) 8_556 4_545 y
O5 Co1 O4 92.26(17) 3_455 6_566 y
O5 Co1 O3 127.89(14) 3_455 6_566 y
O5 Co1 N1 113.83(17) 3_455 . y
O1 Co1 O5 106.25(16) . 3_455 y
O1 Co1 O4 155.97(16) . 6_566 y
O1 Co1 O3 97.07(14) . 6_566 y
O1 Co1 N1 97.97(16) . . y
O4 Co1 O3 59.06(14) 6_566 6_566 y
N1 Co1 O4 88.04(15) . 6_566 y
N1 Co1 O3 107.96(15) . 6_566 y
C1 O2 Co2 133.7(3) . 3_455 ?
C16 O5 Co1 99.4(3) . 3_545 ?
C1 O1 Co1 127.4(3) . . ?
C16 O6 Co2 171.5(4) . . ?
C24 O4 Co1 93.8(3) . 6_565 ?
Co2 O3 Co1 93.11(15) 4 6_565 ?
C24 O3 Co2 123.7(3) . 4 ?
C24 O3 Co1 87.2(4) . 6_565 ?
C25 N2 C28 123.5(4) . . ?
C25 N2 C26 106.7(4) . . ?
C26 N2 C28 129.7(5) . . ?
C25 N1 Co1 124.8(3) . . ?
C25 N1 C27 104.4(4) . . ?
C27 N1 Co1 130.0(4) . . ?
C17 N3 C9 109.4(5) . . ?
C17 N3 C8 109.4(4) . . ?
C9 N3 C8 110.2(4) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 C24 118.1(5) . . ?
C22 C21 C24 122.7(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C18 C23 118.5(5) . . ?
C19 C18 C17 119.8(5) . . ?
C23 C18 C17 121.6(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(5) . . ?
O5 C16 C13 120.2(4) . . ?
O6 C16 O5 120.6(5) . . ?
O6 C16 C13 119.1(5) . . ?
C12 C13 C16 119.2(4) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 C16 121.1(5) . . ?
C12 C11 H11 118.9 . . ?
C12 C11 C10 122.2(5) . . ?
C10 C11 H11 118.9 . . ?
N2 C25 H25 124.0 . . ?
N1 C25 N2 112.0(5) . . ?
N1 C25 H25 124.0 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 C31 118.0(6) . . ?
C31 C29 C28 121.5(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.3(5) . . ?
C18 C19 H19 119.4 . . ?
C11 C10 C9 120.0(5) . . ?
C15 C10 C11 117.7(5) . . ?
C15 C10 C9 122.2(5) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 118.3(5) . . ?
C7 C2 C1 121.8(5) . . ?
O2 C1 O1 125.7(5) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 C2 115.8(4) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 121.3(5) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
N3 C17 C18 114.3(5) . . ?
N3 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . 7_576 ?
C31 C30 H30 120.1 7_576 . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(6) . . ?
N2 C28 C29 111.6(4) . . ?
N2 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C29 C31 C30 122.2(6) . 7_576 ?
C29 C31 H31 118.9 . . ?
C30 C31 H31 118.9 7_576 . ?
N3 C9 C10 112.8(4) . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O4 C24 O3 118.5(5) . . ?
O4 C24 C21 120.9(5) . . ?
O3 C24 C21 120.5(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C4 C5 C8 121.9(6) . . ?
C4 C5 C6 118.5(5) . . ?
C6 C5 C8 119.5(6) . . ?
N2 C26 H26 127.3 . . ?
C27 C26 N2 105.4(5) . . ?
C27 C26 H26 127.3 . . ?
N1 C27 H27 124.2 . . ?
C26 C27 N1 111.6(5) . . ?
C26 C27 H27 124.2 . . ?
N3 C8 C5 112.6(4) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C5 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
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
Co2 O2 2.064(3) 3_545 y
Co2 O2 2.064(3) 7_556 y
Co2 O6 2.043(3) . y
Co2 O6 2.043(3) 5_656 y
Co2 O3 2.135(3) 4_545 y
Co2 O3 2.135(3) 8_556 y
Co1 O5 2.034(4) 3_455 y
Co1 O1 1.965(3) . y
Co1 O4 2.149(4) 6_566 y
Co1 O3 2.280(4) 6_566 y
Co1 N1 2.036(4) . y
O2 C1 1.243(6) . ?
O5 C16 1.255(6) . ?
O1 C1 1.267(6) . ?
O6 C16 1.250(6) . ?
O4 C24 1.259(7) . ?
O3 C24 1.285(6) . ?
N2 C25 1.327(6) . ?
N2 C28 1.489(7) . ?
N2 C26 1.381(7) . ?
N1 C25 1.324(6) . ?
N1 C27 1.352(7) . ?
N3 C17 1.457(7) . ?
N3 C9 1.469(7) . ?
N3 C8 1.470(6) . ?
C21 C20 1.373(7) . ?
C21 C22 1.373(8) . ?
C21 C24 1.487(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.373(6) . ?
C18 C19 1.367(7) . ?
C18 C23 1.405(8) . ?
C18 C17 1.517(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C12 C11 1.363(7) . ?
C16 C13 1.487(7) . ?
C13 C14 1.372(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.391(8) . ?
C25 H25 0.9300 . ?
C29 C30 1.365(8) . ?
C29 C28 1.503(7) . ?
C29 C31 1.369(8) . ?
C19 H19 0.9300 . ?
C10 C15 1.360(8) . ?
C10 C9 1.497(7) . ?
C2 C1 1.497(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.383(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C31 1.395(8) 7_576 ?
C4 H4 0.9300 . ?
C4 C3 1.386(7) . ?
C4 C5 1.355(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C3 H3 0.9300 . ?
C31 H31 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.383(8) . ?
C5 C8 1.508(7) . ?
C5 C6 1.393(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(8) . ?
C27 H27 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6 0.9300 . ?
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
Co2 O2 C1 O1 15.6(8) 3_455 . . . ?
Co2 O2 C1 C2 -164.6(3) 3_455 . . . ?
Co2 O3 C24 O4 80.4(6) 4 . . . ?
Co2 O3 C24 C21 -104.3(5) 4 . . . ?
Co1 O5 C16 O6 -3.1(6) 3_545 . . . ?
Co1 O5 C16 C13 176.7(4) 3_545 . . . ?
Co1 O1 C1 O2 -10.2(8) . . . . ?
Co1 O1 C1 C2 170.1(3) . . . . ?
Co1 O4 C24 O3 12.2(5) 6_565 . . . ?
Co1 O4 C24 C21 -163.0(4) 6_565 . . . ?
Co1 O3 C24 O4 -11.5(5) 6_565 . . . ?
Co1 O3 C24 C21 163.8(4) 6_565 . . . ?
Co1 N1 C25 N2 170.5(4) . . . . ?
Co1 N1 C27 C26 -170.7(5) . . . . ?
O5 C16 C13 C12 177.5(5) . . . . ?
O5 C16 C13 C14 -4.9(8) . . . . ?
O6 C16 C13 C12 -2.7(7) . . . . ?
O6 C16 C13 C14 174.9(5) . . . . ?
N2 C26 C27 N1 1.7(9) . . . . ?
C21 C20 C19 C18 0.0(8) . . . . ?
C21 C22 C23 C18 -4.0(9) . . . . ?
C20 C21 C22 C23 2.8(8) . . . . ?
C20 C21 C24 O4 9.4(7) . . . . ?
C20 C21 C24 O3 -165.8(4) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C12 C11 C10 C15 0.0(9) . . . . ?
C12 C11 C10 C9 -176.7(5) . . . . ?
C16 C13 C14 C15 -178.9(5) . . . . ?
C13 C12 C11 C10 -0.1(8) . . . . ?
C13 C14 C15 C10 1.3(9) . . . . ?
C11 C12 C13 C16 178.4(5) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C11 C10 C15 C14 -0.6(9) . . . . ?
C11 C10 C9 N3 -143.8(6) . . . . ?
C25 N2 C28 C29 164.4(6) . . . . ?
C25 N2 C26 C27 -1.4(8) . . . . ?
C25 N1 C27 C26 -1.4(8) . . . . ?
C19 C18 C23 C22 3.2(8) . . . . ?
C19 C18 C17 N3 -135.4(5) . . . . ?
C2 C7 C6 C5 1.3(10) . . . . ?
C1 C2 C3 C4 -179.9(5) . . . . ?
C1 C2 C7 C6 178.2(5) . . . . ?
C22 C21 C20 C19 -0.8(7) . . . . ?
C22 C21 C24 O4 -169.6(5) . . . . ?
C22 C21 C24 O3 15.2(7) . . . . ?
C15 C10 C9 N3 39.5(8) . . . . ?
C23 C18 C19 C20 -1.3(8) . . . . ?
C23 C18 C17 N3 49.2(7) . . . . ?
C17 N3 C9 C10 67.4(6) . . . . ?
C17 N3 C8 C5 176.8(6) . . . . ?
C17 C18 C19 C20 -176.8(5) . . . . ?
C17 C18 C23 C22 178.7(5) . . . . ?
C30 C29 C28 N2 102.9(7) . . . . ?
C30 C29 C31 C30 -1.1(10) . . . 7_576 ?
C4 C5 C8 N3 -117.0(7) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C28 N2 C25 N1 177.1(5) . . . . ?
C28 N2 C26 C27 -177.6(6) . . . . ?
C28 C29 C30 C31 179.4(5) . . . 7_576 ?
C28 C29 C31 C30 -179.4(5) . . . 7_576 ?
C3 C2 C1 O2 13.8(7) . . . . ?
C3 C2 C1 O1 -166.4(5) . . . . ?
C3 C2 C7 C6 -1.6(9) . . . . ?
C3 C4 C5 C8 177.8(5) . . . . ?
C3 C4 C5 C6 -2.2(9) . . . . ?
C31 C29 C30 C31 1.0(10) . . . 7_576 ?
C31 C29 C28 N2 -78.8(7) . . . . ?
C9 N3 C17 C18 -176.4(5) . . . . ?
C9 N3 C8 C5 56.5(7) . . . . ?
C9 C10 C15 C14 176.1(5) . . . . ?
C24 C21 C20 C19 -179.8(5) . . . . ?
C24 C21 C22 C23 -178.2(5) . . . . ?
C7 C2 C1 O2 -166.0(5) . . . . ?
C7 C2 C1 O1 13.8(8) . . . . ?
C7 C2 C3 C4 -0.1(8) . . . . ?
C5 C4 C3 C2 2.0(9) . . . . ?
C26 N2 C25 N1 0.6(7) . . . . ?
C26 N2 C28 C29 -19.9(10) . . . . ?
C27 N1 C25 N2 0.5(7) . . . . ?
C8 N3 C17 C18 62.7(7) . . . . ?
C8 N3 C9 C10 -172.2(5) . . . . ?
C8 C5 C6 C7 -179.5(6) . . . . ?
C6 C5 C8 N3 63.1(8) . . . . ?
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 0.000 0.679 0.203 2708 539 '12 DMF,32 H2O'
