#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029448.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_7029448
loop_
_publ_author_name
'Cui, Lin'
'Yang, Guo-Ping'
'Wu, Wei-Ping'
'Miao, Hui-Hui'
'Shi, Qi-Zhen'
'Wang, Yao-Yu'
_publ_section_title
;
 Solvents and auxiliary ligands co-regulate three antiferromagnetic Co(ii)
 MOFs based on a semi-rigid carboxylate ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5823
_journal_page_last               5830
_journal_paper_doi               10.1039/c3dt53342e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C66 H52 Co3 N6 O18'
_chemical_formula_weight         1393.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.237(2)
_cell_angle_beta                 97.074(2)
_cell_angle_gamma                107.616(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3568(12)
_cell_length_b                   12.0897(13)
_cell_length_c                   12.9531(13)
_cell_measurement_reflns_used    1633
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.167
_cell_measurement_theta_min      2.722
_cell_volume                     1666.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruck 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8559
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.7813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             715
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4484
_reflns_number_total             5900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53342e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.9395(3) 0.4877(3) 0.9864(3) 0.0380(9) Uani 1 1 d .
H1 H 0.9113 0.5456 0.9598 0.046 Uiso 1 1 calc R
C2 C 0.8444(3) 0.3765(3) 0.9942(3) 0.0346(8) Uani 1 1 d .
C3 C 0.8705(3) 0.2801(3) 1.0292(3) 0.0410(9) Uani 1 1 d .
H3 H 0.9527 0.2843 1.0526 0.049 Uiso 1 1 calc R
C4 C 0.7748(3) 0.1788(3) 1.0291(3) 0.0407(9) Uani 1 1 d .
H4 H 0.7956 0.1149 1.0508 0.049 Uiso 1 1 calc R
C5 C 0.6292(3) 0.2590(3) 0.9699(3) 0.0383(9) Uani 1 1 d .
H5 H 0.5458 0.2539 0.9518 0.046 Uiso 1 1 calc R
C6 C 0.7191(3) 0.3634(3) 0.9637(3) 0.0429(10) Uani 1 1 d .
H6 H 0.6957 0.4248 0.9390 0.051 Uiso 1 1 calc R
C7 C 0.2946(3) 0.1114(3) 0.9506(3) 0.0294(8) Uani 1 1 d .
C8 C 0.1798(3) 0.0994(3) 0.8728(3) 0.0296(8) Uani 1 1 d .
C9 C 0.1000(3) 0.1629(3) 0.8924(3) 0.0355(8) Uani 1 1 d .
H9 H 0.1157 0.2109 0.9562 0.043 Uiso 1 1 calc R
C10 C -0.0029(3) 0.1567(3) 0.8193(3) 0.0361(8) Uani 1 1 d .
H10 H -0.0546 0.2011 0.8332 0.043 Uiso 1 1 calc R
C11 C -0.0272(3) 0.0831(3) 0.7252(3) 0.0285(8) Uani 1 1 d .
C12 C 0.0489(3) 0.0163(3) 0.7059(3) 0.0351(8) Uani 1 1 d .
H12 H 0.0303 -0.0349 0.6437 0.042 Uiso 1 1 calc R
C13 C 0.1521(3) 0.0248(3) 0.7780(3) 0.0338(8) Uani 1 1 d .
H13 H 0.2037 -0.0195 0.7635 0.041 Uiso 1 1 calc R
C14 C -0.1999(3) 0.1440(3) 0.6583(2) 0.0276(7) Uani 1 1 d .
C15 C -0.2922(3) 0.1164(3) 0.7200(3) 0.0345(8) Uani 1 1 d .
H15 H -0.3009 0.0538 0.7584 0.041 Uiso 1 1 calc R
C16 C -0.3720(3) 0.1832(3) 0.7239(3) 0.0375(9) Uani 1 1 d .
H16 H -0.4372 0.1634 0.7627 0.045 Uiso 1 1 calc R
C17 C -0.3546(3) 0.2792(3) 0.6702(3) 0.0344(8) Uani 1 1 d .
H17 H -0.4059 0.3258 0.6761 0.041 Uiso 1 1 calc R
C18 C -0.2620(3) 0.3069(3) 0.6079(2) 0.0260(7) Uani 1 1 d .
C19 C -0.1837(3) 0.2366(3) 0.5987(2) 0.0257(7) Uani 1 1 d .
C20 C -0.0861(3) 0.2526(3) 0.5269(3) 0.0272(7) Uani 1 1 d .
C21 C 0.3434(3) 0.2650(3) 0.4146(3) 0.0418(9) Uani 1 1 d .
H21 H 0.3510 0.3224 0.3705 0.050 Uiso 1 1 calc R
C22 C 0.4208(4) 0.1971(3) 0.4101(3) 0.0445(10) Uani 1 1 d .
H22 H 0.4782 0.2087 0.3635 0.053 Uiso 1 1 calc R
C23 C 0.4131(3) 0.1121(3) 0.4746(3) 0.0345(8) Uani 1 1 d .
C24 C 0.3217(4) 0.0966(3) 0.5393(3) 0.0450(10) Uani 1 1 d .
H24 H 0.3106 0.0381 0.5826 0.054 Uiso 1 1 calc R
C25 C 0.2481(4) 0.1682(3) 0.5387(3) 0.0403(9) Uani 1 1 d .
H25 H 0.1878 0.1567 0.5826 0.048 Uiso 1 1 calc R
C26 C 0.4996(4) 0.0417(3) 0.4712(3) 0.0425(9) Uani 1 1 d .
H26 H 0.5572 0.0580 0.4251 0.051 Uiso 1 1 calc R
C27 C 0.4009(4) 0.5103(4) 0.6724(3) 0.0558(12) Uani 1 1 d .
H27 H 0.4321 0.5452 0.6161 0.067 Uiso 1 1 calc R
C28 C 0.4761(4) 0.5413(4) 0.7686(3) 0.0558(12) Uani 1 1 d .
H28 H 0.5555 0.5958 0.7757 0.067 Uiso 1 1 calc R
C29 C 0.4351(3) 0.4925(3) 0.8544(3) 0.0339(8) Uani 1 1 d .
C30 C 0.3169(4) 0.4110(4) 0.8359(3) 0.0534(11) Uani 1 1 d .
H30 H 0.2839 0.3742 0.8907 0.064 Uiso 1 1 calc R
C31 C 0.2485(4) 0.3843(3) 0.7377(3) 0.0473(10) Uani 1 1 d .
H31 H 0.1699 0.3278 0.7278 0.057 Uiso 1 1 calc R
C32 C 0.5136(3) 0.5260(3) 0.9581(2) 0.0347(8) Uani 1 1 d .
H32 H 0.5876 0.5881 0.9657 0.042 Uiso 1 1 calc R
C33 C -0.2407(3) 0.4157(3) 0.5558(3) 0.0299(8) Uani 1 1 d .
Co1 Co 0.5000 0.0000 1.0000 0.02448(16) Uani 1 2 d S
Co2 Co 0.17723(4) 0.38563(4) 0.50055(3) 0.02604(14) Uani 1 1 d .
N1 N 0.2872(3) 0.4343(2) 0.6548(2) 0.0316(7) Uani 1 1 d .
N2 N 0.2585(3) 0.2536(2) 0.4783(2) 0.0323(7) Uani 1 1 d .
N3 N 0.6539(2) 0.1652(2) 1.0002(2) 0.0306(7) Uani 1 1 d .
O1 O 0.0251(2) 0.30967(19) 0.56889(17) 0.0313(5) Uani 1 1 d .
O2 O -0.1211(2) 0.2045(2) 0.43469(17) 0.0360(6) Uani 1 1 d .
O3 O -0.1524(2) 0.44468(19) 0.50349(19) 0.0375(6) Uani 1 1 d .
O4 O -0.3066(2) 0.4811(2) 0.57060(19) 0.0392(6) Uani 1 1 d .
O5 O 0.3098(2) 0.1680(2) 1.0399(2) 0.0487(7) Uani 1 1 d .
O6 O 0.3690(2) 0.06052(19) 0.91967(17) 0.0319(5) Uani 1 1 d .
O8 O -0.1246(2) 0.07280(19) 0.64654(17) 0.0347(6) Uani 1 1 d .
O9 O 0.0720(2) 0.3228(2) 0.34268(18) 0.0415(6) Uani 1 1 d .
O10 O 0.4722(2) 0.0773(2) 1.14543(17) 0.0368(6) Uani 1 1 d .
H9A H 0.0322 0.3669 0.3266 0.055 Uiso 1 1 d R
H9B H -0.0104 0.2645 0.3552 0.055 Uiso 1 1 d R
H10A H 0.4320 0.1222 1.1343 0.055 Uiso 1 1 d R
H10B H 0.5500 0.1315 1.1896 0.055 Uiso 1 1 d R
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
C1 C1 C2 125.7(4) 2_767 .
C1 C1 H1 117.2 2_767 .
C2 C1 H1 117.2 . .
C6 C2 C3 116.1(3) . .
C6 C2 C1 119.3(3) . .
C3 C2 C1 124.6(3) . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
N3 C4 C3 124.6(3) . .
N3 C4 H4 117.7 . .
C3 C4 H4 117.7 . .
N3 C5 C6 124.4(3) . .
N3 C5 H5 117.8 . .
C6 C5 H5 117.8 . .
C5 C6 C2 119.8(3) . .
C5 C6 H6 120.1 . .
C2 C6 H6 120.1 . .
O5 C7 O6 124.7(3) . .
O5 C7 C8 119.4(3) . .
O6 C7 C8 115.9(3) . .
C9 C8 C13 118.2(3) . .
C9 C8 C7 121.1(3) . .
C13 C8 C7 120.6(3) . .
C8 C9 C10 121.7(3) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C11 C10 C9 118.8(3) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
O8 C11 C12 116.3(3) . .
O8 C11 C10 123.4(3) . .
C12 C11 C10 120.2(3) . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 120.5(3) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
C15 C14 O8 120.1(3) . .
C15 C14 C19 122.6(3) . .
O8 C14 C19 117.2(3) . .
C14 C15 C16 118.9(3) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 121.0(3) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C19 119.8(3) . .
C17 C18 C33 119.6(3) . .
C19 C18 C33 120.4(3) . .
C14 C19 C18 117.5(3) . .
C14 C19 C20 117.9(3) . .
C18 C19 C20 124.7(3) . .
O2 C20 O1 126.4(3) . .
O2 C20 C19 117.4(3) . .
O1 C20 C19 116.1(3) . .
N2 C21 C22 124.0(3) . .
N2 C21 H21 118.0 . .
C22 C21 H21 118.0 . .
C23 C22 C21 119.7(4) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 116.9(3) . .
C22 C23 C26 119.2(3) . .
C24 C23 C26 123.8(3) . .
C25 C24 C23 119.5(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N2 C25 C24 123.5(3) . .
N2 C25 H25 118.2 . .
C24 C25 H25 118.2 . .
C26 C26 C23 124.6(5) 2_656 .
C26 C26 H26 117.7 2_656 .
C23 C26 H26 117.7 . .
N1 C27 C28 124.1(4) . .
N1 C27 H27 117.9 . .
C28 C27 H27 117.9 . .
C27 C28 C29 120.5(3) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C28 C29 C30 115.6(3) . .
C28 C29 C32 121.2(3) . .
C30 C29 C32 123.2(3) . .
C31 C30 C29 120.3(4) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
N1 C31 C30 124.0(4) . .
N1 C31 H31 118.0 . .
C30 C31 H31 118.0 . .
C32 C32 C29 124.6(4) 2_667 .
C32 C32 H32 117.7 2_667 .
C29 C32 H32 117.7 . .
O3 C33 O4 120.6(3) . .
O3 C33 C18 119.9(3) . .
O4 C33 C18 119.3(3) . .
O3 C33 Co2 59.91(17) . 2_566
O4 C33 Co2 61.14(17) . 2_566
C18 C33 Co2 169.4(2) . 2_566
O6 Co1 O6 180.000(1) 2_657 .
O6 Co1 O10 89.38(9) 2_657 .
O6 Co1 O10 90.62(9) . .
O6 Co1 O10 90.62(9) 2_657 2_657
O6 Co1 O10 89.38(9) . 2_657
O10 Co1 O10 180.0 . 2_657
O6 Co1 N3 87.30(10) 2_657 .
O6 Co1 N3 92.70(10) . .
O10 Co1 N3 86.77(9) . .
O10 Co1 N3 93.23(9) 2_657 .
O6 Co1 N3 92.70(10) 2_657 2_657
O6 Co1 N3 87.30(10) . 2_657
O10 Co1 N3 93.23(9) . 2_657
O10 Co1 N3 86.77(9) 2_657 2_657
N3 Co1 N3 180.00(10) . 2_657
O1 Co2 N2 103.83(10) . .
O1 Co2 N1 88.25(9) . .
N2 Co2 N1 87.46(11) . .
O1 Co2 O3 97.80(9) . 2_566
N2 Co2 O3 158.38(10) . 2_566
N1 Co2 O3 93.32(10) . 2_566
O1 Co2 O9 92.46(9) . .
N2 Co2 O9 87.38(10) . .
N1 Co2 O9 174.81(10) . .
O3 Co2 O9 91.67(9) 2_566 .
O1 Co2 O4 158.20(9) . 2_566
N2 Co2 O4 97.87(10) . 2_566
N1 Co2 O4 94.79(10) . 2_566
O3 Co2 O4 60.51(8) 2_566 2_566
O9 Co2 O4 86.44(9) . 2_566
O1 Co2 C33 127.86(10) . 2_566
N2 Co2 C33 128.15(11) . 2_566
N1 Co2 C33 96.90(10) . 2_566
O3 Co2 C33 30.31(9) 2_566 2_566
O9 Co2 C33 86.72(10) . 2_566
O4 Co2 C33 30.35(9) 2_566 2_566
C27 N1 C31 115.4(3) . .
C27 N1 Co2 122.0(2) . .
C31 N1 Co2 122.5(2) . .
C21 N2 C25 116.3(3) . .
C21 N2 Co2 119.1(2) . .
C25 N2 Co2 123.5(2) . .
C5 N3 C4 115.3(3) . .
C5 N3 Co1 120.5(2) . .
C4 N3 Co1 124.1(2) . .
C20 O1 Co2 129.8(2) . .
C33 O3 Co2 89.78(19) . 2_566
C33 O4 Co2 88.5(2) . 2_566
C7 O6 Co1 132.1(2) . .
C11 O8 C14 119.1(2) . .
Co2 O9 H9A 109.2 . .
Co2 O9 H9B 103.4 . .
H9A O9 H9B 87.8 . .
Co1 O10 H10A 109.4 . .
Co1 O10 H10B 114.5 . .
H10A O10 H10B 101.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.310(7) 2_767
C1 C2 1.468(4) .
C1 H1 0.9300 .
C2 C6 1.386(5) .
C2 C3 1.386(5) .
C3 C4 1.370(5) .
C3 H3 0.9300 .
C4 N3 1.333(4) .
C4 H4 0.9300 .
C5 N3 1.328(4) .
C5 C6 1.379(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O5 1.253(4) .
C7 O6 1.267(4) .
C7 C8 1.507(4) .
C8 C9 1.384(5) .
C8 C13 1.397(5) .
C9 C10 1.389(5) .
C9 H9 0.9300 .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 O8 1.377(4) .
C11 C12 1.378(5) .
C12 C13 1.377(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.375(4) .
C14 O8 1.397(4) .
C14 C19 1.397(4) .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 C17 1.383(5) .
C16 H16 0.9300 .
C17 C18 1.384(4) .
C17 H17 0.9300 .
C18 C19 1.412(4) .
C18 C33 1.501(4) .
C19 C20 1.512(4) .
C20 O2 1.241(4) .
C20 O1 1.265(4) .
C21 N2 1.329(4) .
C21 C22 1.375(5) .
C21 H21 0.9300 .
C22 C23 1.371(5) .
C22 H22 0.9300 .
C23 C24 1.393(5) .
C23 C26 1.483(5) .
C24 C25 1.374(5) .
C24 H24 0.9300 .
C25 N2 1.337(4) .
C25 H25 0.9300 .
C26 C26 1.310(7) 2_656
C26 H26 0.9300 .
C27 N1 1.317(4) .
C27 C28 1.371(5) .
C27 H27 0.9300 .
C28 C29 1.372(5) .
C28 H28 0.9300 .
C29 C30 1.381(5) .
C29 C32 1.467(5) .
C30 C31 1.362(5) .
C30 H30 0.9300 .
C31 N1 1.337(4) .
C31 H31 0.9300 .
C32 C32 1.325(6) 2_667
C32 H32 0.9300 .
C33 O3 1.259(4) .
C33 O4 1.261(4) .
C33 Co2 2.494(3) 2_566
Co1 O6 2.061(2) 2_657
Co1 O6 2.061(2) .
Co1 O10 2.127(2) .
Co1 O10 2.127(2) 2_657
Co1 N3 2.221(3) .
Co1 N3 2.221(3) 2_657
Co2 O1 2.044(2) .
Co2 N2 2.087(3) .
Co2 N1 2.150(3) .
Co2 O3 2.158(2) 2_566
Co2 O9 2.180(2) .
Co2 O4 2.185(2) 2_566
Co2 C33 2.494(3) 2_566
O3 Co2 2.158(2) 2_566
O4 Co2 2.185(2) 2_566
O9 H9A 0.8220 .
O9 H9B 1.0285 .
O10 H10A 0.8200 .
O10 H10B 0.9974 .
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_4
C1 C1 C2 C6 179.1(5) 2_767 .
C1 C1 C2 C3 -1.9(7) 2_767 .
C6 C2 C3 C4 1.8(5) . .
C1 C2 C3 C4 -177.2(4) . .
C2 C3 C4 N3 -2.2(6) . .
N3 C5 C6 C2 -2.7(6) . .
C3 C2 C6 C5 0.4(5) . .
C1 C2 C6 C5 179.5(3) . .
O5 C7 C8 C9 9.1(5) . .
O6 C7 C8 C9 -171.8(3) . .
O5 C7 C8 C13 -171.8(3) . .
O6 C7 C8 C13 7.4(4) . .
C13 C8 C9 C10 -2.1(5) . .
C7 C8 C9 C10 177.0(3) . .
C8 C9 C10 C11 1.3(5) . .
C9 C10 C11 O8 -178.2(3) . .
C9 C10 C11 C12 0.9(5) . .
O8 C11 C12 C13 177.0(3) . .
C10 C11 C12 C13 -2.2(5) . .
C11 C12 C13 C8 1.3(5) . .
C9 C8 C13 C12 0.8(5) . .
C7 C8 C13 C12 -178.3(3) . .
O8 C14 C15 C16 -175.0(3) . .
C19 C14 C15 C16 -0.4(5) . .
C14 C15 C16 C17 -2.9(5) . .
C15 C16 C17 C18 3.2(5) . .
C16 C17 C18 C19 -0.1(5) . .
C16 C17 C18 C33 -176.4(3) . .
C15 C14 C19 C18 3.4(5) . .
O8 C14 C19 C18 178.2(3) . .
C15 C14 C19 C20 -175.0(3) . .
O8 C14 C19 C20 -0.3(4) . .
C17 C18 C19 C14 -3.1(4) . .
C33 C18 C19 C14 173.1(3) . .
C17 C18 C19 C20 175.2(3) . .
C33 C18 C19 C20 -8.6(5) . .
C14 C19 C20 O2 92.6(4) . .
C18 C19 C20 O2 -85.7(4) . .
C14 C19 C20 O1 -84.1(4) . .
C18 C19 C20 O1 97.6(4) . .
N2 C21 C22 C23 -0.5(6) . .
C21 C22 C23 C24 2.5(6) . .
C21 C22 C23 C26 -178.2(3) . .
C22 C23 C24 C25 -2.4(5) . .
C26 C23 C24 C25 178.3(3) . .
C23 C24 C25 N2 0.2(6) . .
C22 C23 C26 C26 -179.7(5) . 2_656
C24 C23 C26 C26 -0.5(7) . 2_656
N1 C27 C28 C29 0.1(8) . .
C27 C28 C29 C30 1.1(6) . .
C27 C28 C29 C32 -179.1(4) . .
C28 C29 C30 C31 -0.6(6) . .
C32 C29 C30 C31 179.6(4) . .
C29 C30 C31 N1 -1.3(7) . .
C28 C29 C32 C32 -172.3(5) . 2_667
C30 C29 C32 C32 7.5(7) . 2_667
C17 C18 C33 O3 176.2(3) . .
C19 C18 C33 O3 0.0(5) . .
C17 C18 C33 O4 0.8(5) . .
C19 C18 C33 O4 -175.4(3) . .
C17 C18 C33 Co2 90.3(13) . 2_566
C19 C18 C33 Co2 -86.0(13) . 2_566
C28 C27 N1 C31 -1.9(7) . .
C28 C27 N1 Co2 -177.8(4) . .
C30 C31 N1 C27 2.5(6) . .
C30 C31 N1 Co2 178.4(3) . .
O1 Co2 N1 C27 -167.0(3) . .
N2 Co2 N1 C27 89.1(3) . .
O3 Co2 N1 C27 -69.3(3) 2_566 .
O9 Co2 N1 C27 95.0(11) . .
O4 Co2 N1 C27 -8.6(3) 2_566 .
C33 Co2 N1 C27 -39.0(3) 2_566 .
O1 Co2 N1 C31 17.4(3) . .
N2 Co2 N1 C31 -86.6(3) . .
O3 Co2 N1 C31 115.1(3) 2_566 .
O9 Co2 N1 C31 -80.7(11) . .
O4 Co2 N1 C31 175.8(3) 2_566 .
C33 Co2 N1 C31 145.3(3) 2_566 .
C22 C21 N2 C25 -1.6(6) . .
C22 C21 N2 Co2 166.3(3) . .
C24 C25 N2 C21 1.7(5) . .
C24 C25 N2 Co2 -165.6(3) . .
O1 Co2 N2 C21 165.2(3) . .
N1 Co2 N2 C21 -107.2(3) . .
O3 Co2 N2 C21 -14.6(5) 2_566 .
O9 Co2 N2 C21 73.3(3) . .
O4 Co2 N2 C21 -12.7(3) 2_566 .
C33 Co2 N2 C21 -10.4(3) 2_566 .
O1 Co2 N2 C25 -27.7(3) . .
N1 Co2 N2 C25 59.8(3) . .
O3 Co2 N2 C25 152.4(3) 2_566 .
O9 Co2 N2 C25 -119.6(3) . .
O4 Co2 N2 C25 154.3(3) 2_566 .
C33 Co2 N2 C25 156.6(3) 2_566 .
C6 C5 N3 C4 2.5(5) . .
C6 C5 N3 Co1 -177.3(3) . .
C3 C4 N3 C5 0.0(6) . .
C3 C4 N3 Co1 179.8(3) . .
O6 Co1 N3 C5 -169.9(3) 2_657 .
O6 Co1 N3 C5 10.1(3) . .
O10 Co1 N3 C5 -80.4(3) . .
O10 Co1 N3 C5 99.6(3) 2_657 .
N3 Co1 N3 C5 41(100) 2_657 .
O6 Co1 N3 C4 10.3(3) 2_657 .
O6 Co1 N3 C4 -169.7(3) . .
O10 Co1 N3 C4 99.8(3) . .
O10 Co1 N3 C4 -80.2(3) 2_657 .
N3 Co1 N3 C4 -139(100) 2_657 .
O2 C20 O1 Co2 19.7(5) . .
C19 C20 O1 Co2 -163.8(2) . .
N2 Co2 O1 C20 -90.0(3) . .
N1 Co2 O1 C20 -177.0(3) . .
O3 Co2 O1 C20 89.9(3) 2_566 .
O9 Co2 O1 C20 -2.1(3) . .
O4 Co2 O1 C20 84.5(4) 2_566 .
C33 Co2 O1 C20 85.7(3) 2_566 .
O4 C33 O3 Co2 7.7(3) . 2_566
C18 C33 O3 Co2 -167.7(3) . 2_566
O3 C33 O4 Co2 -7.6(3) . 2_566
C18 C33 O4 Co2 167.8(3) . 2_566
O5 C7 O6 Co1 22.9(5) . .
C8 C7 O6 Co1 -156.2(2) . .
O6 Co1 O6 C7 35(100) 2_657 .
O10 Co1 O6 C7 -6.9(3) . .
O10 Co1 O6 C7 173.1(3) 2_657 .
N3 Co1 O6 C7 -93.7(3) . .
N3 Co1 O6 C7 86.3(3) 2_657 .
C12 C11 O8 C14 -175.7(3) . .
C10 C11 O8 C14 3.5(5) . .
C15 C14 O8 C11 -79.1(4) . .
C19 C14 O8 C11 106.0(3) . .
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
1 0.181 0.621 0.751 56.0 17.8
2 -0.182 0.378 0.249 56.0 17.1
3 0.160 0.258 0.169 50.5 10.1
4 0.840 0.742 0.831 50.5 10.8
