#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214594.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_7214594
loop_
_publ_author_name
'Wang, Hai-Ning'
'Liu, Fu-Hong'
'Zhu, Yan-Fei'
'Wang, Xin-Long'
'Chen, Zhi-Hui'
'Su, Zhong-Min'
_publ_section_title
;
 Synthesis and property investigation of two hexa-cobalt cluster based
 porous coordination polymers
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7402
_journal_paper_doi               10.1039/c3ce41044g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C68 H83 Co6 N7 O33'
_chemical_formula_sum            'C68 H83 Co6 N7 O33'
_chemical_formula_weight         1879.99
_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                 93.658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.806(3)
_cell_length_b                   28.5540(14)
_cell_length_c                   24.3290(15)
_cell_measurement_reflns_used    30872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      1.10
_cell_volume                     7492(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30872
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         3.663
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.1299
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3308
_refine_ls_wR_factor_ref         0.3457
_reflns_number_gt                7311
_reflns_number_total             10382
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41044g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7491.5(18)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7214594
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
C1 C -0.4518(9) 0.1430(4) 0.5639(4) 0.019(2) Uani 1 1 d U
C2 C -0.5167(10) 0.1822(4) 0.5907(4) 0.024(2) Uani 1 1 d U
C3 C -0.6099(13) 0.1744(4) 0.6262(5) 0.047(4) Uani 1 1 d .
H3 H -0.6313 0.1439 0.6352 0.056 Uiso 1 1 calc R
C4 C -0.6699(14) 0.2108(5) 0.6478(6) 0.055(4) Uani 1 1 d U
H4 H -0.7344 0.2052 0.6704 0.066 Uiso 1 1 calc R
C5 C -0.6378(13) 0.2554(5) 0.6370(5) 0.049(3) Uani 1 1 d U
H5 H -0.6814 0.2799 0.6518 0.058 Uiso 1 1 calc R
C6 C -0.5429(11) 0.2650(4) 0.6048(5) 0.029(3) Uani 1 1 d U
C7 C -0.5054(12) 0.3135(4) 0.5928(5) 0.031(3) Uani 1 1 d .
C8 C -0.4718(10) 0.3565(4) 0.4365(4) 0.023(2) Uani 1 1 d U
C9 C -0.5430(10) 0.3184(4) 0.4078(4) 0.024(2) Uani 1 1 d U
C10 C -0.6374(13) 0.3264(5) 0.3678(5) 0.046(3) Uani 1 1 d U
H10 H -0.6581 0.3569 0.3574 0.055 Uiso 1 1 calc R
C11 C -0.6992(14) 0.2899(5) 0.3441(6) 0.052(4) Uani 1 1 d U
H11 H -0.7630 0.2956 0.3175 0.063 Uiso 1 1 calc R
C12 C -0.6697(12) 0.2435(4) 0.3587(5) 0.041(3) Uani 1 1 d U
H12 H -0.7182 0.2190 0.3442 0.049 Uiso 1 1 calc R
C13 C -0.5729(9) 0.2345(3) 0.3932(4) 0.022(2) Uani 1 1 d U
C14 C -0.5364(10) 0.1863(4) 0.4083(4) 0.025(2) Uani 1 1 d U
C15 C -0.5070(11) 0.2714(4) 0.4185(5) 0.032(3) Uani 1 1 d .
H15 H -0.4387 0.2652 0.4426 0.039 Uiso 1 1 calc R
C16 C -0.7069(10) 0.0475(4) 0.5041(4) 0.024(2) Uani 1 1 d U
C17 C -0.8091(11) 0.0398(4) 0.5363(4) 0.029(3) Uani 1 1 d U
C18 C -0.9284(9) 0.0566(4) 0.5215(4) 0.021(2) Uani 1 1 d .
H18 H -0.9405 0.0747 0.4898 0.025 Uiso 1 1 calc R
C19 C -1.0272(10) 0.0475(4) 0.5517(4) 0.023(2) Uani 1 1 d .
O22 O -0.4520(7) 0.0076(3) 0.6060(3) 0.0307(18) Uani 1 1 d .
C20 C -1.0164(11) 0.0198(5) 0.5982(5) 0.051(4) Uani 1 1 d .
H20 H -1.0850 0.0114 0.6171 0.061 Uiso 1 1 calc R
C21 C -0.8926(14) 0.0048(5) 0.6157(6) 0.058(4) Uani 1 1 d U
H21 H -0.8813 -0.0127 0.6478 0.070 Uiso 1 1 calc R
C22 C -0.7930(12) 0.0150(4) 0.5877(5) 0.040(3) Uani 1 1 d .
H22 H -0.7142 0.0060 0.6014 0.049 Uiso 1 1 calc R
C23 C -0.4342(10) -0.0130(4) 0.6487(4) 0.026(3) Uani 1 1 d .
C24 C -0.4459(14) 0.0134(4) 0.7008(5) 0.043(3) Uani 1 1 d .
C25 C -0.472(2) 0.0612(5) 0.7003(6) 0.082(6) Uani 1 1 d .
H25 H -0.4846 0.0769 0.6670 0.098 Uiso 1 1 calc R
C26 C -0.4784(15) 0.0852(6) 0.7498(6) 0.061(4) Uani 1 1 d U
H26 H -0.4724 0.1177 0.7512 0.074 Uiso 1 1 calc R
C27 C -0.4947(14) 0.0584(5) 0.7985(6) 0.055(4) Uani 1 1 d U
H27 H -0.5280 0.0721 0.8289 0.067 Uiso 1 1 calc R
C28 C -0.4609(14) 0.0122(4) 0.7998(4) 0.043(3) Uani 1 1 d .
C29 C -0.4620(10) -0.0141(4) 0.8520(4) 0.025(2) Uani 1 1 d .
C30 C -0.4431(15) -0.0106(4) 0.7508(5) 0.057(4) Uani 1 1 d .
H30 H -0.4290 -0.0427 0.7512 0.069 Uiso 1 1 calc R
C31 C -0.4816(12) 0.2284(4) 0.5813(5) 0.041(3) Uani 1 1 d .
H31 H -0.4165 0.2346 0.5592 0.049 Uiso 1 1 calc R
C32 C -0.0478(11) 0.4534(4) 0.4482(4) 0.030(3) Uani 1 1 d .
C33 C -0.1633(9) 0.4416(4) 0.4672(4) 0.022(2) Uani 1 1 d U
C34 C -0.0484(12) 0.4818(5) 0.4027(5) 0.048(4) Uani 1 1 d .
H34 H -0.1221 0.4911 0.3841 0.058 Uiso 1 1 calc R
C35 C 0.0714(12) 0.4966(6) 0.3849(5) 0.064(5) Uani 1 1 d .
H35 H 0.0724 0.5138 0.3525 0.077 Uiso 1 1 calc R
C36 C 0.1816(11) 0.4872(5) 0.4122(4) 0.037(3) Uani 1 1 d .
H36 H 0.2564 0.4971 0.3993 0.045 Uiso 1 1 calc R
C37 C 0.0670(8) 0.4436(3) 0.4773(4) 0.017(2) Uani 1 1 d .
H37 H 0.0671 0.4244 0.5082 0.020 Uiso 1 1 calc R
C39 C -0.7083(11) 0.4529(4) 0.4946(5) 0.032(3) Uani 1 1 d U
C41 C -1.1573(9) 0.0613(4) 0.5323(4) 0.020(2) Uani 1 1 d U
O9 O -0.2476(6) 0.0479(2) 0.5543(3) 0.0245(17) Uani 1 1 d .
O18 O -0.4816(7) 0.4936(3) 0.3950(3) 0.0318(19) Uani 1 1 d .
O1 O -0.7161(7) 0.0768(3) 0.4649(3) 0.0297(18) Uani 1 1 d .
O2 O -0.6106(6) 0.0214(2) 0.5113(3) 0.0186(15) Uani 1 1 d U
O3 O -0.4990(7) 0.1030(2) 0.5663(3) 0.0293(18) Uani 1 1 d .
O4 O -0.3605(8) 0.1534(3) 0.5404(4) 0.046(2) Uani 1 1 d .
O5 O -0.4328(10) 0.1815(4) 0.4328(5) 0.069(3) Uani 1 1 d U
O7 O -0.6059(8) 0.1541(3) 0.3962(4) 0.042(2) Uani 1 1 d .
O10 O -0.5170(7) 0.3971(2) 0.4317(3) 0.0308(18) Uani 1 1 d .
O11 O -0.3779(8) 0.3461(3) 0.4614(4) 0.048(2) Uani 1 1 d .
O19 O -0.2634(7) 0.4526(3) 0.4438(3) 0.0334(19) Uani 1 1 d .
O20 O -0.1582(7) 0.4077(3) 0.5066(3) 0.041(2) Uani 1 1 d .
O12 O -0.4042(10) 0.3189(3) 0.5715(5) 0.072(4) Uani 1 1 d .
O13 O -0.5781(9) 0.3445(3) 0.5996(4) 0.045(2) Uani 1 1 d .
O17 O -0.6146(6) 0.4789(2) 0.4875(3) 0.0200(15) Uani 1 1 d U
O16 O -0.7077(7) 0.4217(2) 0.5328(3) 0.0274(17) Uani 1 1 d .
O15 O -0.5608(9) 0.4431(3) 0.6514(3) 0.046(2) Uani 1 1 d .
O14 O -0.4084(6) 0.4234(2) 0.5424(2) 0.0152(14) Uani 1 1 d U
O6 O -0.4186(6) 0.0763(2) 0.4567(3) 0.0197(15) Uani 1 1 d U
O8 O -0.5934(9) 0.0558(3) 0.3466(3) 0.040(2) Uani 1 1 d .
Co1 Co -0.43782(12) 0.45492(4) 0.46562(5) 0.0163(4) Uani 1 1 d .
Co2 Co -0.42827(12) 0.04517(4) 0.53349(5) 0.0175(4) Uani 1 1 d .
Co3 Co -0.55845(13) 0.41065(4) 0.58015(5) 0.0199(4) Uani 1 1 d .
Co4 Co -0.58070(13) 0.08870(4) 0.41781(5) 0.0194(4) Uani 1 1 d .
Co5 Co -0.29020(14) 0.36609(5) 0.53673(6) 0.0306(5) Uani 1 1 d .
Co6 Co -0.30214(14) 0.13449(5) 0.46344(6) 0.0310(5) Uani 1 1 d .
O21 O -1.1612(7) 0.0929(3) 0.4916(3) 0.041(2) Uani 1 1 d U
C40 C 0.1763(10) 0.4609(4) 0.4623(4) 0.027(2) Uani 1 1 d U
O1W O -0.1623(13) 0.1873(4) 0.4653(5) 0.095(4) Uani 1 1 d .
O3W O -0.1575(11) 0.3133(4) 0.5298(5) 0.088(4) Uani 1 1 d .
O4W O -0.2136(12) 0.3815(4) 0.6179(5) 0.086(4) Uani 1 1 d U
O2W O -0.2583(12) 0.1194(5) 0.3792(5) 0.090(4) Uani 1 1 d 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'
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
O4 C1 O3 126.4(10) . .
O4 C1 C2 116.3(9) . .
O3 C1 C2 117.3(9) . .
C31 C2 C3 118.0(10) . .
C31 C2 C1 119.7(10) . .
C3 C2 C1 122.2(10) . .
C4 C3 C2 120.3(11) . .
C5 C4 C3 121.0(13) . .
C4 C5 C6 121.2(13) . .
C5 C6 C31 119.0(11) . .
C5 C6 C7 122.1(11) . .
C31 C6 C7 118.9(10) . .
O13 C7 O12 124.3(10) . .
O13 C7 C6 118.2(10) . .
O12 C7 C6 117.2(11) . .
O11 C8 O10 126.2(10) . .
O11 C8 C9 117.3(10) . .
O10 C8 C9 116.5(9) . .
C10 C9 C15 118.0(10) . .
C10 C9 C8 123.1(10) . .
C15 C9 C8 118.7(10) . .
C11 C10 C9 119.7(12) . .
C10 C11 C12 121.6(13) . .
C13 C12 C11 120.0(12) . .
C12 C13 C15 119.7(10) . .
C12 C13 C14 121.8(10) . .
C15 C13 C14 118.4(9) . .
O7 C14 O5 123.9(11) . .
O7 C14 C13 119.8(10) . .
O5 C14 C13 116.3(10) . .
C13 C15 C9 120.6(10) . .
O1 C16 O2 120.7(9) . .
O1 C16 C17 119.6(9) . .
O2 C16 C17 119.4(9) . .
C18 C17 C16 122.9(10) . .
C18 C17 C22 116.8(10) . .
C16 C17 C22 120.2(10) . .
C19 C18 C17 122.4(10) . .
C18 C19 C20 121.7(10) . .
C18 C19 C41 122.0(9) . .
C20 C19 C41 115.8(10) . .
C23 O22 Co2 163.7(8) . .
C19 C20 C21 116.2(12) . .
C22 C21 C20 123.0(13) . .
C21 C22 C17 119.4(12) . .
O22 C23 O8 125.4(10) . 3_456
O22 C23 C24 118.1(10) . .
O8 C23 C24 116.5(9) 3_456 .
C30 C24 C25 118.8(12) . .
C30 C24 C23 119.8(10) . .
C25 C24 C23 121.1(11) . .
C24 C25 C26 119.8(13) . .
C25 C26 C27 117.8(14) . .
C28 C27 C26 119.2(13) . .
C27 C28 C30 119.1(11) . .
C27 C28 C29 119.5(11) . .
C30 C28 C29 120.8(10) . .
O18 C29 O15 124.5(10) 4_566 2_446
O18 C29 C28 120.2(10) 4_566 .
O15 C29 C28 115.3(9) 2_446 .
C24 C30 C28 121.7(12) . .
C6 C31 C2 120.4(12) . .
C34 C32 C33 116.8(11) . .
C34 C32 C37 118.6(11) . .
C33 C32 C37 123.9(9) . .
O19 C33 O20 120.1(10) . .
O19 C33 C32 124.2(10) . .
O20 C33 C32 114.0(9) . .
C32 C34 C35 117.0(12) . .
C36 C35 C34 124.7(12) . .
C35 C36 C40 116.0(11) . .
C40 C37 C32 123.1(10) . .
O17 C39 O16 122.2(10) . .
O17 C39 C40 119.9(10) . 1_455
O16 C39 C40 117.7(10) . 1_455
O9 C41 O21 123.7(9) 1_455 .
O9 C41 C19 123.0(9) 1_455 .
O21 C41 C19 113.1(9) . .
C41 O9 Co2 135.3(7) 1_655 .
C29 O18 Co1 156.5(8) 4_565 .
C16 O1 Co4 122.2(7) . .
C16 O2 Co2 125.5(6) . .
C16 O2 Co2 127.0(6) . 3_456
Co2 O2 Co2 101.2(3) . 3_456
C1 O3 Co2 124.4(7) . .
C1 O4 Co6 131.6(8) . .
C14 O5 Co6 145.6(9) . .
C14 O7 Co4 125.9(7) . .
C8 O10 Co1 124.4(7) . .
C8 O11 Co5 134.9(8) . .
C33 O19 Co1 134.8(7) . .
C33 O20 Co5 132.3(7) . .
C7 O12 Co5 145.0(8) . .
C7 O13 Co3 126.4(8) . .
C39 O17 Co1 125.3(7) . .
C39 O17 Co1 126.5(7) . 3_466
Co1 O17 Co1 101.3(3) . 3_466
C39 O16 Co3 120.4(7) . .
C29 O15 Co3 112.9(7) 2_456 .
Co3 O14 Co1 114.9(3) . .
Co3 O14 Co5 114.6(3) . .
Co1 O14 Co5 109.8(3) . .
Co4 O6 Co2 114.5(3) . .
Co4 O6 Co6 114.1(3) . .
Co2 O6 Co6 109.6(3) . .
C23 O8 Co4 112.3(7) 3_456 .
O19 Co1 O10 104.4(3) . .
O19 Co1 O18 88.1(3) . .
O10 Co1 O18 91.6(3) . .
O19 Co1 O14 97.6(3) . .
O10 Co1 O14 92.9(3) . .
O18 Co1 O14 171.6(3) . .
O19 Co1 O17 163.1(3) . .
O10 Co1 O17 90.1(3) . .
O18 Co1 O17 82.8(3) . .
O14 Co1 O17 90.2(3) . .
O19 Co1 O17 87.2(3) . 3_466
O10 Co1 O17 168.3(3) . 3_466
O18 Co1 O17 90.5(3) . 3_466
O14 Co1 O17 83.6(2) . 3_466
O17 Co1 O17 78.7(3) . 3_466
O9 Co2 O3 105.0(3) . .
O9 Co2 O6 96.1(3) . .
O3 Co2 O6 92.7(3) . .
O9 Co2 O22 88.7(3) . .
O3 Co2 O22 90.9(3) . .
O6 Co2 O22 173.0(3) . .
O9 Co2 O2 163.6(3) . .
O3 Co2 O2 89.6(3) . .
O6 Co2 O2 90.4(3) . .
O22 Co2 O2 83.6(3) . .
O9 Co2 O2 86.9(3) . 3_456
O3 Co2 O2 168.0(3) . 3_456
O6 Co2 O2 84.5(2) . 3_456
O22 Co2 O2 90.7(3) . 3_456
O2 Co2 O2 78.8(3) . 3_456
O16 Co3 O14 111.9(3) . .
O16 Co3 O13 101.6(4) . .
O14 Co3 O13 113.6(3) . .
O16 Co3 O15 112.8(4) . .
O14 Co3 O15 112.7(3) . .
O13 Co3 O15 103.5(4) . .
O1 Co4 O7 103.2(3) . .
O1 Co4 O8 115.0(4) . .
O7 Co4 O8 102.7(3) . .
O1 Co4 O6 111.4(3) . .
O7 Co4 O6 113.9(3) . .
O8 Co4 O6 110.3(3) . .
O20 Co5 O12 172.4(4) . .
O20 Co5 O14 90.7(3) . .
O12 Co5 O14 95.9(3) . .
O20 Co5 O11 97.6(4) . .
O12 Co5 O11 86.0(5) . .
O14 Co5 O11 91.6(3) . .
O20 Co5 O3W 83.8(4) . .
O12 Co5 O3W 89.6(4) . .
O14 Co5 O3W 174.3(4) . .
O11 Co5 O3W 90.4(4) . .
O20 Co5 O4W 88.5(4) . .
O12 Co5 O4W 87.8(5) . .
O14 Co5 O4W 88.9(4) . .
O11 Co5 O4W 173.8(5) . .
O3W Co5 O4W 89.7(5) . .
O21 Co6 O5 174.4(4) 1_655 .
O21 Co6 O4 96.5(4) 1_655 .
O5 Co6 O4 85.2(4) . .
O21 Co6 O6 89.8(3) 1_655 .
O5 Co6 O6 95.4(4) . .
O4 Co6 O6 93.5(3) . .
O21 Co6 O1W 83.7(5) 1_655 .
O5 Co6 O1W 90.9(5) . .
O4 Co6 O1W 93.0(4) . .
O6 Co6 O1W 171.3(5) . .
O21 Co6 O2W 90.0(4) 1_655 .
O5 Co6 O2W 88.4(5) . .
O4 Co6 O2W 173.6(4) . .
O6 Co6 O2W 86.3(4) . .
O1W Co6 O2W 87.9(5) . .
C41 O21 Co6 129.5(7) . 1_455
C37 C40 C36 120.2(10) . .
C37 C40 C39 122.3(10) . 1_655
C36 C40 C39 117.5(10) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.207(13) .
C1 O3 1.255(12) .
C1 C2 1.493(14) .
C2 C31 1.397(16) .
C2 C3 1.386(16) .
C3 C4 1.350(18) .
C4 C5 1.348(19) .
C5 C6 1.357(17) .
C6 C31 1.381(16) .
C6 C7 1.476(15) .
C7 O13 1.202(14) .
C7 O12 1.249(15) .
C8 O11 1.185(13) .
C8 O10 1.262(13) .
C8 C9 1.481(15) .
C9 C10 1.383(16) .
C9 C15 1.415(15) .
C10 C11 1.349(18) .
C11 C12 1.404(18) .
C12 C13 1.323(16) .
C13 C15 1.393(15) .
C13 C14 1.472(14) .
C14 O7 1.212(13) .
C14 O5 1.242(14) .
C16 O1 1.267(13) .
C16 O2 1.283(12) .
C16 C17 1.411(16) .
C17 C18 1.401(15) .
C17 C22 1.438(15) .
C18 C19 1.360(14) .
C19 C20 1.378(16) .
C19 C41 1.506(15) .
O22 C23 1.198(12) .
O22 Co2 2.094(7) .
C20 C21 1.443(19) .
C21 C22 1.341(19) .
C23 O8 1.260(13) 3_456
C23 C24 1.489(16) .
C24 C30 1.393(16) .
C24 C25 1.392(18) .
C25 C26 1.394(19) .
C26 C27 1.43(2) .
C27 C28 1.368(18) .
C28 C30 1.382(17) .
C28 C29 1.476(15) .
C29 O18 1.228(12) 4_566
C29 O15 1.250(13) 2_446
C32 C34 1.372(16) .
C32 C33 1.400(16) .
C32 C37 1.416(15) .
C33 O19 1.230(12) .
C33 O20 1.361(13) .
C34 C35 1.454(18) .
C35 C36 1.353(18) .
C36 C40 1.435(15) .
C37 C40 1.351(15) .
C39 O17 1.277(13) .
C39 O16 1.287(13) .
C39 C40 1.449(16) 1_455
C41 O9 1.204(12) 1_455
C41 O21 1.338(13) .
O9 C41 1.204(12) 1_655
O9 Co2 1.987(7) .
O18 C29 1.228(12) 4_565
O18 Co1 2.073(7) .
O1 Co4 1.945(7) .
O2 Co2 2.121(7) .
O2 Co2 2.245(6) 3_456
O3 Co2 2.005(7) .
O4 Co6 2.085(9) .
O5 Co6 2.054(11) .
O7 Co4 1.954(7) .
O10 Co1 2.011(7) .
O11 Co5 2.089(8) .
O19 Co1 1.991(8) .
O20 Co5 2.028(8) .
O12 Co5 2.046(9) .
O13 Co3 1.962(7) .
O17 Co1 2.129(7) .
O17 Co1 2.260(6) 3_466
O16 Co3 1.947(7) .
O15 C29 1.250(13) 2_456
O15 Co3 1.967(8) .
O14 Co3 1.948(6) .
O14 Co1 2.080(6) .
O14 Co5 2.086(6) .
O6 Co4 1.969(7) .
O6 Co2 2.077(7) .
O6 Co6 2.085(7) .
O8 C23 1.260(13) 3_456
O8 Co4 1.968(7) .
Co1 O17 2.259(7) 3_466
Co2 O2 2.245(6) 3_456
Co5 O3W 2.094(9) .
Co5 O4W 2.138(12) .
Co6 O21 2.016(8) 1_655
Co6 O1W 2.133(10) .
Co6 O2W 2.175(13) .
O21 Co6 2.016(8) 1_455
C40 C39 1.449(16) 1_655
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
O4 C1 C2 C31 9.0(16) . .
O3 C1 C2 C31 -168.9(10) . .
O4 C1 C2 C3 -169.4(12) . .
O3 C1 C2 C3 12.7(16) . .
C31 C2 C3 C4 4(2) . .
C1 C2 C3 C4 -177.1(13) . .
C2 C3 C4 C5 -2(2) . .
C3 C4 C5 C6 -1(2) . .
C4 C5 C6 C31 2(2) . .
C4 C5 C6 C7 -179.5(13) . .
C5 C6 C7 O13 -19.0(18) . .
C31 C6 C7 O13 159.2(12) . .
C5 C6 C7 O12 167.3(13) . .
C31 C6 C7 O12 -14.5(18) . .
O11 C8 C9 C10 -165.1(12) . .
O10 C8 C9 C10 14.6(16) . .
O11 C8 C9 C15 9.8(16) . .
O10 C8 C9 C15 -170.5(10) . .
C15 C9 C10 C11 6.0(19) . .
C8 C9 C10 C11 -179.1(12) . .
C9 C10 C11 C12 0(2) . .
C10 C11 C12 C13 -6(2) . .
C11 C12 C13 C15 5.5(18) . .
C11 C12 C13 C14 -178.1(12) . .
C12 C13 C14 O7 -11.7(17) . .
C15 C13 C14 O7 164.7(10) . .
C12 C13 C14 O5 167.6(12) . .
C15 C13 C14 O5 -16.0(15) . .
C12 C13 C15 C9 0.2(17) . .
C14 C13 C15 C9 -176.3(10) . .
C10 C9 C15 C13 -6.0(17) . .
C8 C9 C15 C13 178.8(10) . .
O1 C16 C17 C18 11.7(16) . .
O2 C16 C17 C18 -161.2(10) . .
O1 C16 C17 C22 -166.4(11) . .
O2 C16 C17 C22 20.7(16) . .
C16 C17 C18 C19 177.4(11) . .
C22 C17 C18 C19 -4.4(16) . .
C17 C18 C19 C20 -1.9(17) . .
C17 C18 C19 C41 -173.4(10) . .
C18 C19 C20 C21 5.5(19) . .
C41 C19 C20 C21 177.5(12) . .
C19 C20 C21 C22 -3(2) . .
C20 C21 C22 C17 -3(2) . .
C18 C17 C22 C21 6.8(18) . .
C16 C17 C22 C21 -174.9(13) . .
Co2 O22 C23 O8 -84(3) . 3_456
Co2 O22 C23 C24 97(3) . .
O22 C23 C24 C30 171.1(13) . .
O8 C23 C24 C30 -8.7(19) 3_456 .
O22 C23 C24 C25 -3(2) . .
O8 C23 C24 C25 177.7(15) 3_456 .
C30 C24 C25 C26 8(3) . .
C23 C24 C25 C26 -178.1(15) . .
C24 C25 C26 C27 -18(3) . .
C25 C26 C27 C28 23(2) . .
C26 C27 C28 C30 -17(2) . .
C26 C27 C28 C29 172.1(13) . .
C27 C28 C29 O18 -7(2) . 4_566
C30 C28 C29 O18 -177.8(13) . 4_566
C27 C28 C29 O15 174.7(13) . 2_446
C30 C28 C29 O15 4(2) . 2_446
C25 C24 C30 C28 -2(2) . .
C23 C24 C30 C28 -176.1(14) . .
C27 C28 C30 C24 7(2) . .
C29 C28 C30 C24 177.8(14) . .
C5 C6 C31 C2 -0.1(19) . .
C7 C6 C31 C2 -178.4(11) . .
C3 C2 C31 C6 -3.2(18) . .
C1 C2 C31 C6 178.4(11) . .
C34 C32 C33 O19 4.8(17) . .
C37 C32 C33 O19 175.3(10) . .
C34 C32 C33 O20 169.9(10) . .
C37 C32 C33 O20 -19.6(15) . .
C33 C32 C34 C35 176.1(12) . .
C37 C32 C34 C35 5.1(18) . .
C32 C34 C35 C36 -5(2) . .
C34 C35 C36 C40 0(2) . .
C34 C32 C37 C40 -0.1(16) . .
C33 C32 C37 C40 -170.4(10) . .
C18 C19 C41 O9 169.2(10) . 1_455
C20 C19 C41 O9 -2.8(16) . 1_455
C18 C19 C41 O21 -16.3(14) . .
C20 C19 C41 O21 171.8(10) . .
O2 C16 O1 Co4 -6.1(14) . .
C17 C16 O1 Co4 -178.9(7) . .
O1 C16 O2 Co2 65.6(12) . .
C17 C16 O2 Co2 -121.5(9) . .
O1 C16 O2 Co2 -81.2(11) . 3_456
C17 C16 O2 Co2 91.7(11) . 3_456
O4 C1 O3 Co2 2.6(16) . .
C2 C1 O3 Co2 -179.8(7) . .
O3 C1 O4 Co6 43.0(17) . .
C2 C1 O4 Co6 -134.6(9) . .
O7 C14 O5 Co6 6(2) . .
C13 C14 O5 Co6 -173.6(12) . .
O5 C14 O7 Co4 6.2(17) . .
C13 C14 O7 Co4 -174.6(7) . .
O11 C8 O10 Co1 0.5(16) . .
C9 C8 O10 Co1 -179.2(7) . .
O10 C8 O11 Co5 40.2(19) . .
C9 C8 O11 Co5 -140.2(9) . .
O20 C33 O19 Co1 32.1(15) . .
C32 C33 O19 Co1 -163.6(8) . .
O19 C33 O20 Co5 1.9(15) . .
C32 C33 O20 Co5 -163.9(7) . .
O13 C7 O12 Co5 -1(3) . .
C6 C7 O12 Co5 172.5(13) . .
O12 C7 O13 Co3 -0.4(19) . .
C6 C7 O13 Co3 -173.6(8) . .
O16 C39 O17 Co1 63.1(13) . .
C40 C39 O17 Co1 -122.8(9) 1_455 .
O16 C39 O17 Co1 -82.1(12) . 3_466
C40 C39 O17 Co1 92.0(11) 1_455 3_466
O17 C39 O16 Co3 -3.0(14) . .
C40 C39 O16 Co3 -177.3(7) 1_455 .
C33 O19 Co1 O10 -102.2(10) . .
C33 O19 Co1 O18 166.6(10) . .
C33 O19 Co1 O14 -7.2(11) . .
C33 O19 Co1 O17 109.4(13) . .
C33 O19 Co1 O17 76.0(10) . 3_466
C8 O10 Co1 O19 49.9(9) . .
C8 O10 Co1 O18 138.4(8) . .
C8 O10 Co1 O14 -48.6(8) . .
C8 O10 Co1 O17 -138.8(8) . .
C8 O10 Co1 O17 -121.0(13) . 3_466
C29 O18 Co1 O19 -1.2(19) 4_565 .
C29 O18 Co1 O10 -105.5(19) 4_565 .
C29 O18 Co1 O14 132(2) 4_565 .
C29 O18 Co1 O17 164.6(19) 4_565 .
C29 O18 Co1 O17 86.0(19) 4_565 3_466
Co3 O14 Co1 O19 -173.8(3) . .
Co5 O14 Co1 O19 -42.9(4) . .
Co3 O14 Co1 O10 -68.9(4) . .
Co5 O14 Co1 O10 62.0(3) . .
Co3 O14 Co1 O18 54(2) . .
Co5 O14 Co1 O18 -175.4(18) . .
Co3 O14 Co1 O17 21.2(3) . .
Co5 O14 Co1 O17 152.1(3) . .
Co3 O14 Co1 O17 99.9(3) . 3_466
Co5 O14 Co1 O17 -129.3(3) . 3_466
C39 O17 Co1 O19 173.8(10) . .
Co1 O17 Co1 O19 -34.1(11) 3_466 .
C39 O17 Co1 O10 24.2(8) . .
Co1 O17 Co1 O10 176.4(3) 3_466 .
C39 O17 Co1 O18 115.9(8) . .
Co1 O17 Co1 O18 -92.0(3) 3_466 .
C39 O17 Co1 O14 -68.6(8) . .
Co1 O17 Co1 O14 83.5(3) 3_466 .
C39 O17 Co1 O17 -152.1(9) . 3_466
Co1 O17 Co1 O17 0.0 3_466 3_466
C41 O9 Co2 O3 -96.0(10) 1_655 .
C41 O9 Co2 O6 -1.5(10) 1_655 .
C41 O9 Co2 O22 173.4(10) 1_655 .
C41 O9 Co2 O2 111.6(12) 1_655 .
C41 O9 Co2 O2 82.6(10) 1_655 3_456
C1 O3 Co2 O9 44.7(9) . .
C1 O3 Co2 O6 -52.4(8) . .
C1 O3 Co2 O22 133.6(8) . .
C1 O3 Co2 O2 -142.8(8) . .
C1 O3 Co2 O2 -128.6(12) . 3_456
Co4 O6 Co2 O9 -174.4(3) . .
Co6 O6 Co2 O9 -44.7(3) . .
Co4 O6 Co2 O3 -68.9(4) . .
Co6 O6 Co2 O3 60.7(3) . .
Co4 O6 Co2 O22 52(2) . .
Co6 O6 Co2 O22 -178(2) . .
Co4 O6 Co2 O2 20.7(3) . .
Co6 O6 Co2 O2 150.4(3) . .
Co4 O6 Co2 O2 99.4(3) . 3_456
Co6 O6 Co2 O2 -131.0(3) . 3_456
C23 O22 Co2 O9 -4(3) . .
C23 O22 Co2 O3 -109(3) . .
C23 O22 Co2 O6 130(3) . .
C23 O22 Co2 O2 162(3) . .
C23 O22 Co2 O2 83(3) . 3_456
C16 O2 Co2 O9 176.9(9) . .
Co2 O2 Co2 O9 -29.6(10) 3_456 .
C16 O2 Co2 O3 23.5(8) . .
Co2 O2 Co2 O3 177.0(3) 3_456 .
C16 O2 Co2 O6 -69.2(8) . .
Co2 O2 Co2 O6 84.3(3) 3_456 .
C16 O2 Co2 O22 114.5(8) . .
Co2 O2 Co2 O22 -92.0(3) 3_456 .
C16 O2 Co2 O2 -153.5(9) . 3_456
Co2 O2 Co2 O2 0.0 3_456 3_456
C39 O16 Co3 O14 -30.0(9) . .
C39 O16 Co3 O13 -151.5(8) . .
C39 O16 Co3 O15 98.3(8) . .
Co1 O14 Co3 O16 8.6(4) . .
Co5 O14 Co3 O16 -119.9(3) . .
Co1 O14 Co3 O13 122.9(4) . .
Co5 O14 Co3 O13 -5.6(5) . .
Co1 O14 Co3 O15 -119.8(4) . .
Co5 O14 Co3 O15 111.7(4) . .
C7 O13 Co3 O16 124.2(10) . .
C7 O13 Co3 O14 3.8(12) . .
C7 O13 Co3 O15 -118.7(11) . .
C29 O15 Co3 O16 -77.2(9) 2_456 .
C29 O15 Co3 O14 50.8(9) 2_456 .
C29 O15 Co3 O13 173.9(8) 2_456 .
C16 O1 Co4 O7 -150.0(8) . .
C16 O1 Co4 O8 99.0(8) . .
C16 O1 Co4 O6 -27.4(9) . .
C14 O7 Co4 O1 115.0(10) . .
C14 O7 Co4 O8 -125.1(10) . .
C14 O7 Co4 O6 -5.9(11) . .
C23 O8 Co4 O1 -76.1(9) 3_456 .
C23 O8 Co4 O7 172.6(8) 3_456 .
C23 O8 Co4 O6 50.8(9) 3_456 .
Co2 O6 Co4 O1 8.0(5) . .
Co6 O6 Co4 O1 -119.4(4) . .
Co2 O6 Co4 O7 124.2(4) . .
Co6 O6 Co4 O7 -3.2(5) . .
Co2 O6 Co4 O8 -120.9(4) . .
Co6 O6 Co4 O8 111.7(4) . .
C33 O20 Co5 O12 165(3) . .
C33 O20 Co5 O14 -45.5(9) . .
C33 O20 Co5 O11 46.2(9) . .
C33 O20 Co5 O3W 135.8(10) . .
C33 O20 Co5 O4W -134.3(10) . .
C7 O12 Co5 O20 148(2) . .
C7 O12 Co5 O14 -1.5(19) . .
C7 O12 Co5 O11 -92.7(19) . .
C7 O12 Co5 O3W 176.8(19) . .
C7 O12 Co5 O4W 87.1(19) . .
Co3 O14 Co5 O20 -171.9(4) . .
Co1 O14 Co5 O20 57.0(3) . .
Co3 O14 Co5 O12 4.2(5) . .
Co1 O14 Co5 O12 -126.8(4) . .
Co3 O14 Co5 O11 90.4(4) . .
Co1 O14 Co5 O11 -40.6(4) . .
Co3 O14 Co5 O3W -159(4) . .
Co1 O14 Co5 O3W 70(4) . .
Co3 O14 Co5 O4W -83.5(5) . .
Co1 O14 Co5 O4W 145.5(4) . .
C8 O11 Co5 O20 -104.2(12) . .
C8 O11 Co5 O12 82.4(12) . .
C8 O11 Co5 O14 -13.3(12) . .
C8 O11 Co5 O3W 172.0(12) . .
C8 O11 Co5 O4W 80(4) . .
C14 O5 Co6 O21 147(3) . 1_655
C14 O5 Co6 O4 -106.0(17) . .
C14 O5 Co6 O6 -12.9(17) . .
C14 O5 Co6 O1W 161.1(17) . .
C14 O5 Co6 O2W 73.2(17) . .
C1 O4 Co6 O21 -109.0(11) . 1_655
C1 O4 Co6 O5 76.4(11) . .
C1 O4 Co6 O6 -18.8(11) . .
C1 O4 Co6 O1W 167.1(11) . .
C1 O4 Co6 O2W 69(4) . .
Co4 O6 Co6 O21 -170.5(4) . 1_655
Co2 O6 Co6 O21 59.6(4) . 1_655
Co4 O6 Co6 O5 7.6(5) . .
Co2 O6 Co6 O5 -122.4(4) . .
Co4 O6 Co6 O4 93.1(4) . .
Co2 O6 Co6 O4 -36.8(4) . .
Co4 O6 Co6 O1W -129(2) . .
Co2 O6 Co6 O1W 101(3) . .
Co4 O6 Co6 O2W -80.5(5) . .
Co2 O6 Co6 O2W 149.6(4) . .
O9 C41 O21 Co6 10.9(15) 1_455 1_455
C19 C41 O21 Co6 -163.5(7) . 1_455
C32 C37 C40 C36 -5.6(16) . .
C32 C37 C40 C39 176.1(10) . 1_655
C35 C36 C40 C37 5.7(18) . .
C35 C36 C40 C39 -175.9(13) . 1_655
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 -0.004 -0.002 0.251 3816.9 1354.5
