#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214167.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_7214167
loop_
_publ_author_name
'Liu, Fuling'
'Zhang, Liangliang'
'Wang, Rongming'
'Sun, Jie'
'Yang, Jie'
'Chen, Zhen'
'Wang, Xingpo'
'Sun, Daofeng'
_publ_section_title
;
 Five MOFs with different topologies based on anthracene functionalized
 tetracarboxylic acid: syntheses, structures, and properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2917
_journal_paper_doi               10.1039/c3ce42152j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H57 Co2 N3 O19'
_chemical_formula_weight         1097.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.321(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.168(3)
_cell_length_b                   18.035(5)
_cell_length_c                   27.054(8)
_cell_measurement_temperature    298(2)
_cell_volume                     4896(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.00
_platon_squeeze_details
;
;
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0938P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                6424
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42152j.txt
_cod_data_source_block           p4
_cod_original_cell_volume        4896(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.46930(4) 0.69084(2) 0.309507(15) 0.02717(14) Uani 1 1 d .
Co2 Co 0.64085(5) 0.76571(3) 0.216911(17) 0.03816(16) Uani 1 1 d .
O4 O 1.3550(2) 0.64781(15) 0.35658(9) 0.0455(6) Uani 1 1 d .
O3 O 1.2418(2) 0.70493(16) 0.29330(10) 0.0502(7) Uani 1 1 d .
O1 O 0.6549(2) 0.66851(17) 0.33874(10) 0.0544(7) Uani 1 1 d .
O5 O 0.5626(3) 0.84480(15) 0.25399(10) 0.0610(8) Uani 1 1 d .
C16 C 0.7520(3) 0.6833(2) 0.31815(12) 0.0363(8) Uani 1 1 d .
C17 C 1.2454(3) 0.6676(2) 0.33175(13) 0.0362(8) Uani 1 1 d .
O2 O 0.7483(2) 0.71696(19) 0.27867(10) 0.0628(8) Uani 1 1 d .
C5 C 1.1200(3) 0.6474(2) 0.35020(12) 0.0345(7) Uani 1 1 d .
C4 C 1.1237(3) 0.6027(2) 0.39145(13) 0.0396(8) Uani 1 1 d .
H4 H 1.2049 0.5835 0.4069 0.047 Uiso 1 1 calc R
C24 C 0.5041(4) 0.9971(2) 0.44849(13) 0.0447(9) Uani 1 1 d .
O6 O 0.4817(3) 0.79715(15) 0.31803(12) 0.0607(8) Uani 1 1 d .
C1 C 0.8839(3) 0.6571(2) 0.34405(12) 0.0341(7) Uani 1 1 d .
O8 O 0.5451(3) 1.11749(17) 0.24296(11) 0.0663(9) Uani 1 1 d .
C18 C 0.5233(3) 0.92265(19) 0.31980(12) 0.0352(7) Uani 1 1 d .
C2 C 0.8902(3) 0.6143(2) 0.38656(12) 0.0380(8) Uani 1 1 d .
H2 H 0.8126 0.6045 0.3994 0.046 Uiso 1 1 calc R
C20 C 0.5194(3) 1.05416(19) 0.31537(12) 0.0384(8) Uani 1 1 d .
C8 C 1.0808(3) 0.5632(2) 0.50189(12) 0.0399(8) Uani 1 1 d .
C7 C 1.0097(3) 0.5400(2) 0.45619(12) 0.0384(8) Uani 1 1 d .
C6 C 0.9991(3) 0.6739(2) 0.32605(12) 0.0369(8) Uani 1 1 d .
H6 H 0.9956 0.7033 0.2976 0.044 Uiso 1 1 calc R
C3 C 1.0096(3) 0.5857(2) 0.41031(12) 0.0369(8) Uani 1 1 d .
C22 C 0.5093(4) 0.9939(2) 0.39397(12) 0.0421(8) Uani 1 1 d .
C19 C 0.5278(3) 0.98710(19) 0.29275(13) 0.0384(8) Uani 1 1 d .
H19 H 0.5366 0.9849 0.2591 0.046 Uiso 1 1 calc R
C23 C 0.5158(4) 0.92679(19) 0.36990(13) 0.0417(8) Uani 1 1 d .
H23 H 0.5150 0.8832 0.3882 0.050 Uiso 1 1 calc R
C33 C 0.5243(3) 0.8489(2) 0.29543(13) 0.0377(8) Uani 1 1 d .
C13 C 1.0691(3) 0.5229(2) 0.54650(13) 0.0407(9) Uani 1 1 d .
C21 C 0.5100(4) 1.0583(2) 0.36574(13) 0.0438(9) Uani 1 1 d .
H21 H 0.5040 1.1043 0.3808 0.053 Uiso 1 1 calc R
O10 O 0.0614(4) 0.8890(2) 0.42421(12) 0.0901(11) Uani 1 1 d .
O11 O 1.3088(3) 0.7111(2) 0.55812(13) 0.0863(11) Uani 1 1 d .
C28 C 0.6139(4) 1.0242(2) 0.48113(13) 0.0475(9) Uani 1 1 d .
O12 O 1.2858(4) 0.6408(3) 0.63694(13) 0.1093(15) Uani 1 1 d U
C9 C 1.1605(4) 0.6288(2) 0.50628(14) 0.0492(10) Uani 1 1 d .
H9 H 1.1654 0.6571 0.4779 0.059 Uiso 1 1 calc R
C25 C 0.3917(4) 0.97220(19) 0.46628(13) 0.0440(9) Uani 1 1 d .
C12 C 1.1376(4) 0.5508(3) 0.59238(14) 0.0546(11) Uani 1 1 d .
H12 H 1.1289 0.5266 0.6220 0.066 Uiso 1 1 calc R
C26 C 0.2810(5) 0.9431(2) 0.43445(15) 0.0573(11) Uani 1 1 d .
H26 H 0.2841 0.9393 0.4004 0.069 Uiso 1 1 calc R
C10 C 1.2281(4) 0.6502(3) 0.55033(16) 0.0591(11) Uani 1 1 d .
O9 O 0.9545(3) 1.0935(2) 0.48449(12) 0.0857(11) Uani 1 1 d .
C29 C 0.7327(5) 1.0458(2) 0.46473(15) 0.0555(11) Uani 1 1 d .
H29 H 0.7380 1.0418 0.4308 0.067 Uiso 1 1 calc R
O7 O 0.4837(4) 1.18283(16) 0.30331(12) 0.0826(11) Uani 1 1 d .
C27 C 0.1690(5) 0.9201(3) 0.45175(16) 0.0637(12) Uani 1 1 d .
C11 C 1.2150(4) 0.6112(3) 0.59418(15) 0.0661(13) Uani 1 1 d .
C30 C 0.8391(5) 1.0721(3) 0.49601(16) 0.0586(11) Uani 1 1 d .
C15 C 1.3257(6) 0.7527(3) 0.5152(2) 0.0950(19) Uani 1 1 d .
H15A H 1.3764 0.7243 0.4949 0.142 Uiso 1 1 calc R
H15B H 1.3722 0.7979 0.5255 0.142 Uiso 1 1 calc R
H15C H 1.2400 0.7642 0.4962 0.142 Uiso 1 1 calc R
C31 C 0.9695(6) 1.0865(4) 0.4328(2) 0.112(2) Uani 1 1 d .
H31A H 0.9084 1.1197 0.4130 0.167 Uiso 1 1 d R
H31B H 1.0592 1.0998 0.4297 0.167 Uiso 1 1 d R
H31C H 0.9521 1.0366 0.4213 0.167 Uiso 1 1 d R
C32 C 0.0692(8) 0.8712(5) 0.3729(2) 0.132(3) Uani 1 1 d .
H32A H 0.1165 0.9098 0.3588 0.197 Uiso 1 1 calc R
H32B H -0.0191 0.8670 0.3542 0.197 Uiso 1 1 calc R
H32C H 0.1155 0.8250 0.3716 0.197 Uiso 1 1 calc R
C14 C 1.2748(8) 0.6026(5) 0.6828(2) 0.151(3) Uani 1 1 d U
H14A H 1.3164 0.5548 0.6828 0.226 Uiso 1 1 calc R
H14B H 1.1824 0.5964 0.6854 0.226 Uiso 1 1 calc R
H14C H 1.3181 0.6310 0.7107 0.226 Uiso 1 1 calc R
C34 C 0.5142(4) 1.1243(2) 0.28512(15) 0.0473(9) Uani 1 1 d .
O2W O 0.5570(3) 0.81652(19) 0.14882(11) 0.0750(10) Uani 1 1 d .
H2WA H 0.5288 0.7830 0.1277 0.090 Uiso 1 1 d R
H2WB H 0.4888 0.8470 0.1527 0.113 Uiso 1 1 d R
O1W O 0.8053(7) 0.8062(4) 0.2023(3) 0.089(2) Uiso 0.50 1 d P
H1WA H 0.8060 0.8317 0.1759 0.107 Uiso 1 1 d R
H1WB H 0.8770 0.7997 0.2228 0.107 Uiso 1 1 d R
O1W' O 0.7778(12) 0.7255(7) 0.1774(5) 0.156(4) Uiso 0.50 1 d P
H1WC H 0.8335 0.6849 0.1920 0.187 Uiso 0.50 1 calc PR
H1WD H 0.7532 0.7232 0.1412 0.187 Uiso 0.50 1 calc PR
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'
O O 0.0106 0.0060 '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'
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'
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
O8 Co1 O6 139.82(14) 2_645 .
O8 Co1 O1 96.25(13) 2_645 .
O6 Co1 O1 96.62(13) . .
O8 Co1 O4 102.62(12) 2_645 1_455
O6 Co1 O4 109.88(12) . 1_455
O1 Co1 O4 106.35(10) . 1_455
O8 Co1 O3 88.94(12) 2_645 1_455
O6 Co1 O3 87.56(12) . 1_455
O1 Co1 O3 166.05(10) . 1_455
O4 Co1 O3 59.79(9) 1_455 1_455
O8 Co1 C17 95.72(12) 2_645 1_455
O6 Co1 C17 100.55(12) . 1_455
O1 Co1 C17 136.57(11) . 1_455
O4 Co1 C17 30.21(10) 1_455 1_455
O3 Co1 C17 29.60(10) 1_455 1_455
O1W Co2 O7 140.3(2) . 2_645
O1W Co2 O5 105.3(2) . .
O7 Co2 O5 113.09(15) 2_645 .
O1W Co2 O1W' 48.0(4) . .
O7 Co2 O1W' 92.7(4) 2_645 .
O5 Co2 O1W' 153.1(4) . .
O1W Co2 O2 87.9(3) . .
O7 Co2 O2 97.73(13) 2_645 .
O5 Co2 O2 95.80(12) . .
O1W' Co2 O2 87.5(4) . .
O1W Co2 O2W 84.1(3) . .
O7 Co2 O2W 86.37(14) 2_645 .
O5 Co2 O2W 89.47(12) . .
O1W' Co2 O2W 84.8(4) . .
O2 Co2 O2W 171.41(12) . .
C17 O4 Co1 96.03(19) . 1_655
C17 O3 Co1 83.55(18) . 1_655
C16 O1 Co1 123.9(2) . .
C33 O5 Co2 134.9(3) . .
O2 C16 O1 125.9(3) . .
O2 C16 C1 117.8(3) . .
O1 C16 C1 116.3(3) . .
O3 C17 O4 120.5(3) . .
O3 C17 C5 120.4(3) . .
O4 C17 C5 119.0(3) . .
O3 C17 Co1 66.85(16) . 1_655
O4 C17 Co1 53.76(15) . 1_655
C5 C17 Co1 172.7(2) . 1_655
C16 O2 Co2 149.9(2) . .
C4 C5 C6 119.6(3) . .
C4 C5 C17 120.3(3) . .
C6 C5 C17 120.1(3) . .
C5 C4 C3 121.2(3) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C25 C24 C28 121.0(3) . .
C25 C24 C22 119.8(3) . .
C28 C24 C22 119.2(3) . .
C33 O6 Co1 135.5(2) . .
C6 C1 C2 119.5(3) . .
C6 C1 C16 121.2(3) . .
C2 C1 C16 119.2(3) . .
C34 O8 Co1 127.6(3) . 2_655
C23 C18 C19 119.4(3) . .
C23 C18 C33 119.5(3) . .
C19 C18 C33 121.1(3) . .
C3 C2 C1 121.1(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C19 C20 C21 120.6(3) . .
C19 C20 C34 120.1(3) . .
C21 C20 C34 119.2(3) . .
C7 C8 C9 121.9(3) . .
C7 C8 C13 119.7(3) . .
C9 C8 C13 118.3(3) . .
C13 C7 C8 120.4(3) 3_766 .
C13 C7 C3 119.2(3) 3_766 .
C8 C7 C3 120.3(3) . .
C1 C6 C5 120.0(3) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C4 C3 C2 118.4(3) . .
C4 C3 C7 123.0(3) . .
C2 C3 C7 118.5(3) . .
C23 C22 C21 117.9(3) . .
C23 C22 C24 121.0(3) . .
C21 C22 C24 121.1(3) . .
C20 C19 C18 120.0(3) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C18 C23 C22 121.9(3) . .
C18 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
O6 C33 O5 126.0(3) . .
O6 C33 C18 115.5(3) . .
O5 C33 C18 118.5(3) . .
C7 C13 C12 122.5(3) 3_766 .
C7 C13 C8 119.9(3) 3_766 .
C12 C13 C8 117.6(3) . .
C20 C21 C22 120.2(3) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C27 O10 C32 117.4(4) . .
C10 O11 C15 116.7(4) . .
C24 C28 C29 122.5(3) . .
C24 C28 C25 119.2(4) . 3_676
C29 C28 C25 118.3(4) . 3_676
C11 O12 C14 115.9(4) . .
C10 C9 C8 121.2(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C24 C25 C26 122.2(3) . .
C24 C25 C28 119.8(3) . 3_676
C26 C25 C28 117.9(4) . 3_676
C11 C12 C13 121.6(4) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C27 C26 C25 122.3(4) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C9 C10 O11 125.5(4) . .
C9 C10 C11 120.3(4) . .
O11 C10 C11 114.1(4) . .
C30 O9 C31 116.3(4) . .
C30 C29 C28 122.9(4) . .
C30 C29 H29 118.6 . .
C28 C29 H29 118.6 . .
C34 O7 Co2 137.1(3) . 2_655
O10 C27 C26 125.9(4) . .
O10 C27 C30 114.5(4) . 3_676
C26 C27 C30 119.5(4) . 3_676
C12 C11 O12 125.0(4) . .
C12 C11 C10 120.8(4) . .
O12 C11 C10 114.2(4) . .
O9 C30 C29 127.5(4) . .
O9 C30 C27 113.5(4) . 3_676
C29 C30 C27 118.9(4) . 3_676
O11 C15 H15A 109.5 . .
O11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O9 C31 H31A 109.1 . .
O9 C31 H31B 108.5 . .
H31A C31 H31B 109.5 . .
O9 C31 H31C 110.8 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.4 . .
O10 C32 H32A 109.5 . .
O10 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O10 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O12 C14 H14A 109.5 . .
O12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O7 C34 O8 125.0(4) . .
O7 C34 C20 119.7(4) . .
O8 C34 C20 115.3(4) . .
Co2 O2W H2WA 108.8 . .
Co2 O2W H2WB 111.9 . .
H2WA O2W H2WB 109.3 . .
O1W' O1W Co2 69.2(5) . .
O1W' O1W H1WA 99.3 . .
Co2 O1W H1WA 120.3 . .
O1W' O1W H1WB 102.8 . .
Co2 O1W H1WB 119.7 . .
H1WA O1W H1WB 120.0 . .
O1W O1W' Co2 62.7(5) . .
O1W O1W' H1WC 117.5 . .
Co2 O1W' H1WC 117.5 . .
O1W O1W' H1WD 117.5 . .
Co2 O1W' H1WD 117.5 . .
H1WC O1W' H1WD 114.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O8 1.928(3) 2_645
Co1 O6 1.933(3) .
Co1 O1 1.966(2) .
Co1 O4 2.014(2) 1_455
Co1 O3 2.298(2) 1_455
Co1 C17 2.483(3) 1_455
Co2 O1W 1.923(7) .
Co2 O7 1.978(3) 2_645
Co2 O5 1.983(3) .
Co2 O1W' 2.023(12) .
Co2 O2 2.041(2) .
Co2 O2W 2.110(3) .
O4 C17 1.257(4) .
O4 Co1 2.014(2) 1_655
O3 C17 1.234(4) .
O3 Co1 2.298(2) 1_655
O1 C16 1.238(4) .
O5 C33 1.247(4) .
C16 O2 1.223(4) .
C16 C1 1.486(4) .
C17 C5 1.488(4) .
C17 Co1 2.483(3) 1_655
C5 C4 1.372(4) .
C5 C6 1.381(4) .
C4 C3 1.375(4) .
C4 H4 0.9300 .
C24 C25 1.385(5) .
C24 C28 1.394(5) .
C24 C22 1.485(5) .
O6 C33 1.232(4) .
C1 C6 1.373(4) .
C1 C2 1.378(4) .
O8 C34 1.237(5) .
O8 Co1 1.928(3) 2_655
C18 C23 1.372(5) .
C18 C19 1.378(5) .
C18 C33 1.486(5) .
C2 C3 1.378(4) .
C2 H2 0.9300 .
C20 C19 1.364(5) .
C20 C21 1.383(5) .
C20 C34 1.503(5) .
C8 C7 1.391(5) .
C8 C9 1.429(5) .
C8 C13 1.430(4) .
C7 C13 1.385(5) 3_766
C7 C3 1.490(4) .
C6 H6 0.9300 .
C22 C23 1.381(5) .
C22 C21 1.391(5) .
C19 H19 0.9300 .
C23 H23 0.9300 .
C13 C7 1.385(5) 3_766
C13 C12 1.414(5) .
C21 H21 0.9300 .
O10 C27 1.343(5) .
O10 C32 1.438(6) .
O11 C10 1.366(5) .
O11 C15 1.416(6) .
C28 C29 1.408(6) .
C28 C25 1.435(5) 3_676
O12 C11 1.368(5) .
O12 C14 1.439(7) .
C9 C10 1.333(6) .
C9 H9 0.9300 .
C25 C26 1.404(6) .
C25 C28 1.435(5) 3_676
C12 C11 1.340(6) .
C12 H12 0.9300 .
C26 C27 1.364(6) .
C26 H26 0.9300 .
C10 C11 1.404(6) .
O9 C30 1.319(5) .
O9 C31 1.436(6) .
C29 C30 1.347(6) .
C29 H29 0.9300 .
O7 C34 1.226(5) .
O7 Co2 1.978(3) 2_655
C27 C30 1.436(6) 3_676
C30 C27 1.436(6) 3_676
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C31 H31A 0.9602 .
C31 H31B 0.9602 .
C31 H31C 0.9598 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
O2W H2WA 0.8500 .
O2W H2WB 0.9046 .
O1W O1W' 1.608(13) .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O1W' H1WC 0.9700 .
O1W' H1WD 0.9700 .
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 0.280 0.108 -0.110 2118 562 ' '
