#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221644.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_7221644
loop_
_publ_author_name
'Li, Jian-Ping'
'Ma, Yu-Qin'
'Geng, Li-Hua'
'Li, Yun-Hui'
'Yi, Fei-Yan'
_publ_section_title
;
 A highly stable porous multifunctional Co(ii) metal--organic framework
 showing excellent gas storage applications and interesting magnetic
 properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6471
_journal_paper_doi               10.1039/C5CE01123J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C91 H199 Co3 N13 O71'
_chemical_formula_weight         2788.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.829(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.190(5)
_cell_length_b                   19.637(3)
_cell_length_c                   16.038(3)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      1.26
_cell_volume                     8999(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24499
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Combining the results of thermogravimetric analysis and the contribution of the electon density from the result of SQUEEZE, there are 9 DMF and 43 H2O molecules in the crystallographic strucure of compound 1.
;
_refine_diff_density_max         2.106
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1669P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2841
_reflns_number_gt                4378
_reflns_number_total             8868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01123j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7221644.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7221644
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co2 Co 0.73651(3) 0.59176(4) 0.46045(6) 0.0481(3) Uani 1 1 d .
Co1 Co 0.7500 0.7500 0.5000 0.0240(3) Uani 1 2 d S
N1 N 0.7433(2) 0.4927(3) 0.4275(4) 0.0674(17) Uani 1 1 d .
N2 N 0.7475(2) 0.3817(3) 0.4344(4) 0.0611(16) Uani 1 1 d .
C1 C 0.4537(2) 0.8022(3) 0.5992(4) 0.0489(15) Uani 1 1 d .
C2 C 0.4789(2) 0.8516(3) 0.6730(4) 0.0543(16) Uani 1 1 d .
H2A H 0.4577 0.8845 0.6834 0.065 Uiso 1 1 d R
H2B H 0.5029 0.8754 0.6572 0.065 Uiso 1 1 d R
C3 C 0.4860(2) 0.7482(3) 0.5857(5) 0.0572(17) Uani 1 1 d .
H3A H 0.4691 0.7160 0.5420 0.069 Uiso 1 1 d R
H3B H 0.5007 0.7246 0.6401 0.069 Uiso 1 1 d R
C4 C 0.4327(2) 0.8438(3) 0.5153(4) 0.0494(15) Uani 1 1 d .
H4A H 0.4572 0.8673 0.5010 0.059 Uiso 1 1 d R
H4B H 0.4109 0.8770 0.5228 0.059 Uiso 1 1 d R
C5 C 0.4138(2) 0.7667(4) 0.6255(5) 0.0626(19) Uani 1 1 d .
H5A H 0.4257 0.7458 0.6825 0.075 Uiso 1 1 d R
H5B H 0.3996 0.7323 0.5827 0.075 Uiso 1 1 d R
C6 C 0.5537(2) 0.7441(3) 0.5386(5) 0.0628(19) Uani 1 1 d .
C7 C 0.5811(3) 0.7819(4) 0.4989(7) 0.085(3) Uani 1 1 d .
H7A H 0.5760 0.8283 0.4894 0.102 Uiso 1 1 d R
C8 C 0.6172(3) 0.7515(4) 0.4800(6) 0.073(2) Uani 1 1 d .
H8A H 0.6365 0.7771 0.4572 0.088 Uiso 1 1 d R
C9 C 0.6254(2) 0.6814(3) 0.4946(5) 0.0537(17) Uani 1 1 d .
C10 C 0.5970(2) 0.6454(4) 0.5292(6) 0.070(2) Uani 1 1 d .
H10A H 0.6020 0.5988 0.5384 0.083 Uiso 1 1 d R
C11 C 0.5608(3) 0.6772(3) 0.5531(6) 0.073(2) Uani 1 1 d .
H11A H 0.5421 0.6518 0.5776 0.088 Uiso 1 1 d R
C12 C 0.6652(3) 0.6515(4) 0.4760(5) 0.0638(19) Uani 1 1 d .
C13 C 0.3824(2) 0.8240(3) 0.3685(5) 0.0542(17) Uani 1 1 d .
C14 C 0.3608(3) 0.7714(3) 0.3069(5) 0.0594(18) Uani 1 1 d .
H14A H 0.3650 0.7253 0.3207 0.071 Uiso 1 1 d R
C15 C 0.3324(3) 0.7949(4) 0.2255(5) 0.0651(19) Uani 1 1 d .
H15A H 0.3182 0.7625 0.1830 0.078 Uiso 1 1 d R
C16 C 0.3239(2) 0.8616(3) 0.2054(4) 0.0528(16) Uani 1 1 d .
C17 C 0.3446(3) 0.9111(4) 0.2697(5) 0.072(2) Uani 1 1 d .
H17A H 0.3391 0.9571 0.2571 0.086 Uiso 1 1 d R
C18 C 0.3765(3) 0.8913(4) 0.3510(5) 0.069(2) Uani 1 1 d .
H18A H 0.3921 0.9237 0.3923 0.083 Uiso 1 1 d R
C19 C 0.2907(2) 0.8873(4) 0.1170(4) 0.0573(18) Uani 1 1 d .
C20 C 0.3540(2) 0.8129(4) 0.6778(4) 0.0565(17) Uani 1 1 d .
C21 C 0.3285(2) 0.8708(4) 0.6799(5) 0.0589(18) Uani 1 1 d .
H21A H 0.3298 0.9090 0.6466 0.071 Uiso 1 1 d R
C22 C 0.3007(2) 0.8713(4) 0.7339(5) 0.0628(19) Uani 1 1 d .
H22A H 0.2836 0.9101 0.7368 0.075 Uiso 1 1 d R
C23 C 0.2988(2) 0.8154(3) 0.7840(4) 0.0419(14) Uani 1 1 d .
C24 C 0.3232(2) 0.7585(3) 0.7789(5) 0.0528(16) Uani 1 1 d .
H24A H 0.3211 0.7202 0.8116 0.063 Uiso 1 1 d R
C25 C 0.3496(3) 0.7548(4) 0.7220(5) 0.0626(18) Uani 1 1 d .
H25A H 0.3654 0.7151 0.7169 0.075 Uiso 1 1 d R
C26 C 0.2730(2) 0.8196(3) 0.8515(5) 0.0490(16) Uani 1 1 d .
C27 C 0.7497(4) 0.4661(4) 0.3509(7) 0.119(5) Uani 1 1 d .
H27A H 0.7514 0.4923 0.3037 0.143 Uiso 1 1 d R
C28 C 0.7503(4) 0.4002(4) 0.3526(6) 0.109(4) Uani 1 1 d .
H28A H 0.7554 0.3715 0.3105 0.131 Uiso 1 1 d R
C29 C 0.7428(2) 0.4378(3) 0.4760(4) 0.0479(17) Uani 1 1 d .
H29A H 0.7385 0.4396 0.5309 0.058 Uiso 1 1 d R
C30 C 0.7491(2) 0.3157(3) 0.4678(5) 0.0569(18) Uani 1 1 d .
C31 C 0.7778(3) 0.2667(3) 0.4491(5) 0.064(2) Uani 1 1 d .
H31A H 0.7958 0.2773 0.4135 0.077 Uiso 1 1 calc R
C32 C 0.7207(3) 0.2975(3) 0.5163(5) 0.065(2) Uani 1 1 d .
H32A H 0.7000 0.3294 0.5257 0.078 Uiso 1 1 calc R
O1 O 0.5000 0.8116(4) 0.7500 0.0680(19) Uani 1 2 d S
O2 O 0.52074(17) 0.7821(2) 0.5584(4) 0.0782(17) Uani 1 1 d .
O3 O 0.67298(19) 0.5870(2) 0.4855(5) 0.088(2) Uani 1 1 d .
O4 O 0.69202(14) 0.6860(2) 0.4470(3) 0.0594(12) Uani 1 1 d .
O5 O 0.41051(17) 0.7979(2) 0.4479(3) 0.0639(13) Uani 1 1 d .
O6 O 0.2743(2) 0.9420(3) 0.1078(4) 0.0911(18) Uani 1 1 d .
O7 O 0.28218(17) 0.8448(2) 0.0535(3) 0.0626(13) Uani 1 1 d .
O8 O 0.38082(16) 0.8199(2) 0.6240(3) 0.0682(14) Uani 1 1 d .
O9 O 0.27061(14) 0.7669(2) 0.8933(3) 0.0479(10) Uani 1 1 d .
O10 O 0.25593(18) 0.8767(2) 0.8597(3) 0.0659(14) 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 0.0033 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
O10 Co2 N1 90.3(2) 8_565 .
O10 Co2 O3 134.6(3) 8_565 .
N1 Co2 O3 100.5(2) . .
O10 Co2 O7 95.45(19) 8_565 8_566
N1 Co2 O7 130.9(2) . 8_566
O3 Co2 O7 109.0(2) . 8_566
O10 Co2 O4 89.39(18) 8_565 .
N1 Co2 O4 149.6(2) . .
O3 Co2 O4 59.91(17) . .
O7 Co2 O4 79.27(17) 8_566 .
O10 Co2 O6 136.6(2) 8_565 8_566
N1 Co2 O6 86.3(2) . 8_566
O3 Co2 O6 88.4(3) . 8_566
O7 Co2 O6 57.19(19) 8_566 8_566
O4 Co2 O6 113.96(19) . 8_566
O9 Co1 O9 180 2_656 8_565
O9 Co1 O4 90.21(16) 2_656 7_666
O9 Co1 O4 89.79(16) 8_565 7_666
O9 Co1 O4 89.79(16) 2_656 .
O9 Co1 O4 90.21(16) 8_565 .
O4 Co1 O4 180 7_666 .
O9 Co1 O7 88.45(16) 2_656 2_655
O9 Co1 O7 91.55(16) 8_565 2_655
O4 Co1 O7 81.59(19) 7_666 2_655
O4 Co1 O7 98.41(19) . 2_655
O9 Co1 O7 91.55(16) 2_656 8_566
O9 Co1 O7 88.45(16) 8_565 8_566
O4 Co1 O7 98.41(19) 7_666 8_566
O4 Co1 O7 81.59(19) . 8_566
O7 Co1 O7 180 2_655 8_566
C29 N1 C27 103.9(5) . .
C29 N1 Co2 126.8(4) . .
C27 N1 Co2 129.3(5) . .
C29 N2 C28 108.0(6) . .
C29 N2 C30 125.1(6) . .
C28 N2 C30 126.8(6) . .
C3 C1 C4 110.8(5) . .
C3 C1 C2 112.1(5) . .
C4 C1 C2 107.7(5) . .
C3 C1 C5 108.4(5) . .
C4 C1 C5 109.8(5) . .
C2 C1 C5 108.0(5) . .
O1 C2 C1 107.0(5) . .
O1 C2 H2A 110.8 . .
C1 C2 H2A 111.6 . .
O1 C2 H2B 109.4 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.6 . .
O2 C3 C1 106.8(5) . .
O2 C3 H3A 110.7 . .
C1 C3 H3A 110.8 . .
O2 C3 H3B 109.5 . .
C1 C3 H3B 109.9 . .
H3A C3 H3B 109.1 . .
O5 C4 C1 107.1(5) . .
O5 C4 H4A 109.8 . .
C1 C4 H4A 109.4 . .
O5 C4 H4B 110.9 . .
C1 C4 H4B 111.0 . .
H4A C4 H4B 108.6 . .
O8 C5 C1 105.2(5) . .
O8 C5 H5A 111.6 . .
C1 C5 H5A 111.4 . .
O8 C5 H5B 110.6 . .
C1 C5 H5B 109.1 . .
H5A C5 H5B 108.8 . .
C11 C6 O2 125.9(6) . .
C11 C6 C7 120.7(6) . .
O2 C6 C7 113.4(6) . .
C8 C7 C6 120.0(7) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 120.2 . .
C7 C8 C9 120.2(7) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 119.8 . .
C10 C9 C8 118.5(6) . .
C10 C9 C12 123.0(6) . .
C8 C9 C12 118.3(6) . .
C9 C10 C11 121.5(7) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.4 . .
C6 C11 C10 118.8(6) . .
C6 C11 H11A 120.9 . .
C10 C11 H11A 120.3 . .
O4 C12 O3 117.4(6) . .
O4 C12 C9 122.2(7) . .
O3 C12 C9 120.3(6) . .
C18 C13 O5 123.7(6) . .
C18 C13 C14 124.3(7) . .
O5 C13 C14 112.0(6) . .
C15 C14 C13 114.3(6) . .
C15 C14 H14A 122.9 . .
C13 C14 H14A 122.8 . .
C16 C15 C14 123.9(7) . .
C16 C15 H15A 118.8 . .
C14 C15 H15A 117.3 . .
C15 C16 C17 119.2(7) . .
C15 C16 C19 123.7(6) . .
C17 C16 C19 117.0(6) . .
C18 C17 C16 120.0(7) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 120.3 . .
C13 C18 C17 118.0(7) . .
C13 C18 H18A 121.4 . .
C17 C18 H18A 120.6 . .
O6 C19 O7 122.1(7) . .
O6 C19 C16 122.7(6) . .
O7 C19 C16 115.3(7) . .
O8 C20 C25 125.7(6) . .
O8 C20 C21 112.5(6) . .
C25 C20 C21 121.6(6) . .
C20 C21 C22 118.5(6) . .
C20 C21 H21A 121.5 . .
C22 C21 H21A 119.9 . .
C23 C22 C21 120.5(6) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.6 . .
C24 C23 C22 119.8(5) . .
C24 C23 C26 120.0(5) . .
C22 C23 C26 120.0(5) . .
C23 C24 C25 121.3(6) . .
C23 C24 H24A 119.7 . .
C25 C24 H24A 118.9 . .
C20 C25 C24 117.7(6) . .
C20 C25 H25A 121.0 . .
C24 C25 H25A 121.2 . .
O9 C26 O10 125.9(6) . .
O9 C26 C23 117.9(5) . .
O10 C26 C23 116.3(5) . .
C28 C27 N1 110.9(8) . .
C28 C27 H27A 124.5 . .
N1 C27 H27A 124.4 . .
C27 C28 N2 106.1(7) . .
C27 C28 H28A 126.4 . .
N2 C28 H28A 127.0 . .
N2 C29 N1 110.9(6) . .
N2 C29 H29A 125.6 . .
N1 C29 H29A 123.5 . .
C32 C30 C31 119.1(6) . .
C32 C30 N2 120.4(6) . .
C31 C30 N2 120.4(6) . .
C32 C31 C30 119.4(6) 7_656 .
C32 C31 H31A 120.3 7_656 .
C30 C31 H31A 120.3 . .
C31 C32 C30 121.4(6) 7_656 .
C31 C32 H32A 119.3 7_656 .
C30 C32 H32A 119.3 . .
C2 O1 C2 113.3(7) 2_656 .
C6 O2 C3 118.7(5) . .
C12 O3 Co2 94.4(4) . .
C12 O4 Co1 136.6(5) . .
C12 O4 Co2 87.5(4) . .
Co1 O4 Co2 93.40(17) . .
C13 O5 C4 118.1(5) . .
C19 O6 Co2 85.2(4) . 8_465
C19 O7 Co2 95.6(5) . 8_465
C19 O7 Co1 146.5(4) . 2_655
Co2 O7 Co1 97.0(2) 8_465 2_655
C20 O8 C5 117.8(5) . .
C26 O9 Co1 132.5(4) . 2_656
C26 O10 Co2 127.0(4) . 8_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O10 1.987(4) 8_565
Co2 N1 2.043(5) .
Co2 O3 2.085(5) .
Co2 O7 2.086(5) 8_566
Co2 O4 2.257(5) .
Co2 O6 2.364(6) 8_566
Co1 O9 2.028(4) 2_656
Co1 O9 2.028(4) 8_565
Co1 O4 2.098(4) 7_666
Co1 O4 2.098(4) .
Co1 O7 2.146(5) 2_655
Co1 O7 2.146(5) 8_566
N1 C29 1.333(8) .
N1 C27 1.406(9) .
N2 C29 1.318(7) .
N2 C28 1.389(9) .
N2 C30 1.398(8) .
C1 C3 1.502(8) .
C1 C4 1.527(9) .
C1 C2 1.530(9) .
C1 C5 1.563(8) .
C2 O1 1.429(7) .
C2 H2A 0.9599 .
C2 H2B 0.9601 .
C3 O2 1.427(7) .
C3 H3A 0.9601 .
C3 H3B 0.9600 .
C4 O5 1.401(7) .
C4 H4A 0.9602 .
C4 H4B 0.9601 .
C5 O8 1.438(7) .
C5 H5A 0.9597 .
C5 H5B 0.9599 .
C6 C11 1.340(9) .
C6 O2 1.360(8) .
C6 C7 1.405(9) .
C7 C8 1.361(10) .
C7 H7A 0.9297 .
C8 C9 1.404(9) .
C8 H8A 0.9299 .
C9 C10 1.361(9) .
C9 C12 1.453(9) .
C10 C11 1.415(9) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O4 1.254(7) .
C12 O3 1.288(8) .
C13 C18 1.349(9) .
C13 O5 1.381(8) .
C13 C14 1.434(9) .
C14 C15 1.390(10) .
C14 H14A 0.9300 .
C15 C16 1.353(10) .
C15 H15A 0.9300 .
C16 C17 1.407(9) .
C16 C19 1.533(10) .
C17 C18 1.402(10) .
C17 H17A 0.9300 .
C18 H18A 0.9303 .
C19 O6 1.174(8) .
C19 O7 1.277(8) .
C20 O8 1.367(7) .
C20 C25 1.372(9) .
C20 C21 1.379(9) .
C21 C22 1.386(8) .
C21 H21A 0.9297 .
C22 C23 1.374(9) .
C22 H22A 0.9300 .
C23 C24 1.355(8) .
C23 C26 1.524(8) .
C24 C25 1.396(9) .
C24 H24A 0.9301 .
C25 H25A 0.9300 .
C26 O9 1.248(7) .
C26 O10 1.259(7) .
C27 C28 1.295(10) .
C27 H27A 0.9297 .
C28 H28A 0.9299 .
C29 H29A 0.9298 .
C30 C32 1.378(9) .
C30 C31 1.391(9) .
C31 C32 1.372(9) 7_656
C31 H31A 0.9300 .
C32 C31 1.372(9) 7_656
C32 H32A 0.9300 .
O1 C2 1.429(7) 2_656
O6 Co2 2.364(6) 8_465
O7 Co2 2.086(5) 8_465
O7 Co1 2.146(5) 2_655
O9 Co1 2.028(4) 2_656
O10 Co2 1.987(4) 8_466
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 -0.009 -0.010 2002 1407 ' '
2 0.500 -0.153 0.114 2002 1407 ' '
