#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:03:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179360 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/57/4325789.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_4325789
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Zhengtao Xu'
'Matthias Zeller'
'Allen D. Hunter'
'Stephen Sin-Yin Chui'
'Chi-Ming Che'
_publ_section_title
;
 Semirigid Aromatic Sulfone-Carboxylate Molecule for Dynamic Coordination
 Networks: Multiple Substitutions of the Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7142
_journal_page_last               7149
_journal_paper_doi               10.1021/ic2007292
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C64 H50 Co3 N2 O30 S6'
_chemical_formula_weight         1696.22
_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                101.468(5)
_cell_angle_beta                 99.225(5)
_cell_angle_gamma                91.184(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4298(6)
_cell_length_b                   13.2890(7)
_cell_length_c                   16.2769(9)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.4341
_cell_measurement_theta_min      3.1303
_cell_volume                     1970.2(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18tT:23:10)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             865
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0719
_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)+(0.1167P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                4899
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007292_si_002_5.cif
_cod_data_source_block           CoTCPSB-H2O
_cod_database_code               4325789
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5745(6) 0.3480(4) 0.8507(3) 0.0320(12) Uani 1 1 d . . .
C2 C 0.5137(5) 0.2944(4) 0.7616(3) 0.0256(11) Uani 1 1 d . . .
C3 C 0.5611(5) 0.1988(4) 0.7289(3) 0.0268(11) Uani 1 1 d . . .
H3 H 0.6355 0.1697 0.7618 0.032 Uiso 1 1 calc R . .
C4 C 0.5007(5) 0.1461(3) 0.6487(3) 0.0256(10) Uani 1 1 d . . .
H4 H 0.5322 0.0805 0.6260 0.031 Uiso 1 1 calc R . .
C5 C 0.3922(5) 0.1911(4) 0.6015(3) 0.0270(11) Uani 1 1 d . . .
C6 C 0.3452(6) 0.2862(4) 0.6318(4) 0.0390(14) Uani 1 1 d . . .
H6 H 0.2729 0.3163 0.5982 0.047 Uiso 1 1 calc R . .
C7 C 0.4074(6) 0.3377(4) 0.7140(3) 0.0397(14) Uani 1 1 d . . .
H7 H 0.3757 0.4032 0.7369 0.048 Uiso 1 1 calc R . .
C8 C 0.2159(5) 0.0198(4) 0.5395(3) 0.0274(11) Uani 1 1 d . . .
C9 C 0.2562(5) -0.0816(3) 0.5176(3) 0.0255(11) Uani 1 1 d . . .
H9 H 0.3202 -0.0998 0.4782 0.031 Uiso 1 1 calc R . .
C10 C 0.2003(5) -0.1535(4) 0.5548(3) 0.0275(11) Uani 1 1 d . . .
C11 C 0.1102(5) -0.1295(4) 0.6152(3) 0.0290(11) Uani 1 1 d . . .
H11 H 0.0759 -0.1805 0.6418 0.035 Uiso 1 1 calc R . .
C12 C 0.0721(5) -0.0274(4) 0.6351(3) 0.0270(11) Uani 1 1 d . . .
C13 C 0.1240(5) 0.0480(4) 0.5978(3) 0.0258(11) Uani 1 1 d . . .
H13 H 0.0973 0.1171 0.6118 0.031 Uiso 1 1 calc R . .
C14 C 0.0838(5) 0.0887(4) 0.7985(3) 0.0312(12) Uani 1 1 d . . .
C15 C 0.1991(6) 0.0450(4) 0.8389(4) 0.0387(14) Uani 1 1 d . . .
H15 H 0.2129 -0.0263 0.8227 0.046 Uiso 1 1 calc R . .
C16 C 0.2946(6) 0.1072(4) 0.9037(3) 0.0366(13) Uani 1 1 d . . .
H16 H 0.3737 0.0780 0.9328 0.044 Uiso 1 1 calc R . .
C17 C 0.2750(5) 0.2123(4) 0.9265(3) 0.0305(12) Uani 1 1 d . . .
C18 C 0.1579(6) 0.2523(4) 0.8855(4) 0.0478(16) Uani 1 1 d . . .
H18 H 0.1419 0.3233 0.9021 0.057 Uiso 1 1 calc R . .
C19 C 0.0617(7) 0.1907(5) 0.8197(4) 0.0519(17) Uani 1 1 d . . .
H19 H -0.0175 0.2194 0.7903 0.062 Uiso 1 1 calc R . .
C20 C 0.3809(5) 0.2820(4) 0.9966(3) 0.0296(11) Uani 1 1 d . . .
C21 C 0.1444(5) -0.3466(3) 0.4390(3) 0.0250(11) Uani 1 1 d . . .
C22 C 0.1833(7) -0.3459(4) 0.3614(4) 0.0445(15) Uani 1 1 d . . .
H22 H 0.2673 -0.3072 0.3581 0.053 Uiso 1 1 calc R . .
C23 C 0.1000(6) -0.4018(4) 0.2879(3) 0.0400(14) Uani 1 1 d . . .
H23 H 0.1258 -0.4003 0.2341 0.048 Uiso 1 1 calc R . .
C24 C -0.0198(5) -0.4591(4) 0.2930(3) 0.0306(12) Uani 1 1 d . . .
C25 C -0.0603(5) -0.4592(4) 0.3705(3) 0.0281(11) Uani 1 1 d . . .
H25 H -0.1438 -0.4985 0.3738 0.034 Uiso 1 1 calc R . .
C26 C 0.0215(6) -0.4016(4) 0.4440(3) 0.0318(12) Uani 1 1 d . . .
H26 H -0.0070 -0.4000 0.4976 0.038 Uiso 1 1 calc R . .
C27 C -0.1098(5) -0.5210(4) 0.2116(3) 0.0312(12) Uani 1 1 d . . .
Co1 Co 0.64833(8) 0.31415(5) 1.12965(4) 0.0310(2) Uani 1 1 d . . -1
O13 O 0.6755(4) 0.4150(3) 1.0448(2) 0.0284(8) Uani 1 1 d D . -1
H13A H 0.764(3) 0.436(4) 1.045(4) 0.043 Uiso 1 1 d D A -1
H13B H 0.694(6) 0.380(4) 0.999(2) 0.043 Uiso 1 1 d D B -1
O14 O 0.5091(5) 0.4041(3) 1.1975(3) 0.0450(10) Uani 1 1 d D . -1
H14A H 0.482(6) 0.461(3) 1.185(4) 0.067 Uiso 1 1 d D C -1
H14B H 0.432(4) 0.378(4) 1.209(4) 0.067 Uiso 1 1 d D D -1
C28 C 0.7252(19) 0.1295(16) 1.0095(11) 0.036(3) Uani 0.50 1 d PDU . -1
H28 H 0.6261 0.1295 0.9864 0.044 Uiso 0.50 1 calc PR . -1
C29 C 0.8023(19) 0.0489(16) 0.9784(12) 0.041(3) Uani 0.50 1 d PDU . -1
H29 H 0.7557 -0.0057 0.9349 0.049 Uiso 0.50 1 calc PR . -1
C30 C 0.949(2) 0.0457(18) 1.0096(15) 0.0318(17) Uani 0.50 1 d PDU . -1
C31 C 1.010(2) 0.1283(19) 1.0725(13) 0.038(3) Uani 0.50 1 d PDU . -1
H31 H 1.1097 0.1309 1.0958 0.046 Uiso 0.50 1 calc PR . -1
C32 C 0.924(3) 0.2078(18) 1.1013(13) 0.038(3) Uani 0.50 1 d PDU . -1
H32 H 0.9681 0.2640 1.1443 0.046 Uiso 0.50 1 calc PR . -1
N1 N 0.784(3) 0.2091(18) 1.0718(14) 0.0365(14) Uani 0.50 1 d PDU . -1
C28B C 1.2490(18) -0.1373(16) 1.0077(12) 0.036(3) Uani 0.50 1 d PDU . -1
H28B H 1.3377 -0.1448 1.0424 0.044 Uiso 0.50 1 calc PR . -1
C29B C 1.1673(19) -0.0575(16) 1.0348(12) 0.041(3) Uani 0.50 1 d PDU . -1
H29B H 1.1997 -0.0105 1.0870 0.049 Uiso 0.50 1 calc PR . -1
C30B C 1.034(2) -0.0454(18) 0.9847(15) 0.0318(17) Uani 0.50 1 d PDU . -1
C31B C 0.995(2) -0.1170(19) 0.9106(13) 0.038(3) Uani 0.50 1 d PDU . -1
H31B H 0.9057 -0.1123 0.8752 0.046 Uiso 0.50 1 calc PR . -1
C32B C 1.083(3) -0.1965(18) 0.8863(14) 0.038(3) Uani 0.50 1 d PDU . -1
H32B H 1.0529 -0.2449 0.8347 0.046 Uiso 0.50 1 calc PR . -1
N1B N 1.209(3) -0.2065(18) 0.9332(15) 0.0365(14) Uani 0.50 1 d PDU . -1
Co2 Co 0.5000 0.5000 1.0000 0.0251(2) Uani 1 2 d S . .
O1 O 0.5207(4) 0.4346(2) 0.8777(2) 0.0348(9) Uani 1 1 d . . .
O2 O 0.6688(5) 0.3073(3) 0.8929(2) 0.0520(12) Uani 1 1 d . . .
O3 O 0.1936(4) 0.1813(3) 0.4694(2) 0.0362(9) Uani 1 1 d . . .
O4 O 0.4011(4) 0.0739(3) 0.4514(2) 0.0316(8) Uani 1 1 d . . .
O5 O -0.1427(4) 0.0752(3) 0.6820(2) 0.0484(11) Uani 1 1 d . . .
O6 O -0.0828(5) -0.0802(3) 0.7392(2) 0.0497(11) Uani 1 1 d . . .
O7 O 0.4730(4) 0.2393(3) 1.0408(2) 0.0347(9) Uani 1 1 d . . .
O8 O 0.3654(4) 0.3763(3) 1.0036(2) 0.0357(9) Uani 1 1 d . . .
O9 O 0.4011(4) -0.2760(3) 0.5137(2) 0.0417(10) Uani 1 1 d . . .
O10 O 0.2316(5) -0.3289(3) 0.6013(2) 0.0444(10) Uani 1 1 d . . .
O11 O -0.0977(4) -0.4956(3) 0.1435(2) 0.0423(10) Uani 1 1 d . . .
O12 O -0.1869(4) -0.5969(3) 0.2192(2) 0.0423(10) Uani 1 1 d . . .
S1 S 0.30153(13) 0.11935(9) 0.50343(8) 0.0261(3) Uani 1 1 d . . .
S2 S 0.25726(15) -0.28208(9) 0.53225(8) 0.0322(3) Uani 1 1 d . . .
S3 S -0.03760(14) 0.01071(11) 0.71342(8) 0.0348(3) Uani 1 1 d . . .
O15 O 0.6501(5) 0.2214(3) 1.2228(3) 0.0454(10) Uani 1 1 d D . .
H15A H 0.577(5) 0.206(5) 1.243(4) 0.068 Uiso 1 1 d D . .
H15B H 0.696(6) 0.169(3) 1.214(4) 0.068 Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
O2 C1 O1 125.0(5) . .
O2 C1 C2 119.2(4) . .
O1 C1 C2 115.8(4) . .
C7 C2 C3 120.3(4) . .
C7 C2 C1 120.1(4) . .
C3 C2 C1 119.6(4) . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 118.6(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 122.3(4) . .
C6 C5 S1 118.4(4) . .
C4 C5 S1 119.1(3) . .
C5 C6 C7 117.9(5) . .
C5 C6 H6 121.0 . .
C7 C6 H6 121.0 . .
C2 C7 C6 120.6(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C13 C8 C9 121.9(5) . .
C13 C8 S1 117.9(4) . .
C9 C8 S1 119.7(4) . .
C10 C9 C8 117.7(5) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
C9 C10 C11 123.0(5) . .
C9 C10 S2 118.6(4) . .
C11 C10 S2 118.1(4) . .
C10 C11 C12 117.4(5) . .
C10 C11 H11 121.3 . .
C12 C11 H11 121.3 . .
C13 C12 C11 121.6(5) . .
C13 C12 S3 117.9(4) . .
C11 C12 S3 120.4(4) . .
C8 C13 C12 118.3(5) . .
C8 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C19 C14 C15 122.1(5) . .
C19 C14 S3 118.5(4) . .
C15 C14 S3 119.4(4) . .
C14 C15 C16 118.8(5) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C15 C16 C17 120.4(5) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 119.0(5) . .
C18 C17 C20 120.1(4) . .
C16 C17 C20 120.9(5) . .
C17 C18 C19 121.1(5) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C14 C19 C18 118.6(5) . .
C14 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
O8 C20 O7 127.1(5) . .
O8 C20 C17 115.6(4) . .
O7 C20 C17 117.3(4) . .
C22 C21 C26 120.2(4) . .
C22 C21 S2 119.4(4) . .
C26 C21 S2 120.3(4) . .
C21 C22 C23 119.9(5) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 120.0(5) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.4(4) . .
C23 C24 C27 119.4(5) . .
C25 C24 C27 120.2(5) . .
C24 C25 C26 119.7(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C21 C26 C25 119.8(5) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
O11 C27 O12 125.5(4) . .
O11 C27 C24 117.7(5) . .
O12 C27 C24 116.7(5) . .
O14 Co1 O7 90.66(15) . .
O14 Co1 N1 172.1(8) . .
O7 Co1 N1 89.0(7) . .
O14 Co1 O12 84.78(17) . 1_666
O7 Co1 O12 174.22(15) . 1_666
N1 Co1 O12 96.0(7) . 1_666
O14 Co1 O15 85.19(17) . .
O7 Co1 O15 98.79(15) . .
N1 Co1 O15 87.1(8) . .
O12 Co1 O15 84.40(15) 1_666 .
O14 Co1 O13 96.83(15) . .
O7 Co1 O13 88.78(14) . .
N1 Co1 O13 91.0(8) . .
O12 Co1 O13 88.23(14) 1_666 .
O15 Co1 O13 172.16(15) . .
Co2 O13 Co1 120.18(17) . .
Co2 O13 H13A 121(4) . .
Co1 O13 H13A 115(4) . .
Co2 O13 H13B 101(4) . .
Co1 O13 H13B 110(4) . .
H13A O13 H13B 77(5) . .
Co1 O14 H14A 121(4) . .
Co1 O14 H14B 122(4) . .
H14A O14 H14B 102(3) . .
N1 C28 C29 122.7(13) . .
N1 C28 H28 118.6 . .
C29 C28 H28 118.6 . .
C28 C29 C30 120.9(13) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 116.4(13) . .
C31 C30 C30B 120.5(11) . .
C29 C30 C30B 122.8(11) . .
C30 C31 C32 119.4(13) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
N1 C32 C31 123.5(13) . .
N1 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
C32 N1 C28 117.1(13) . .
C32 N1 Co1 123.1(14) . .
C28 N1 Co1 119.1(15) . .
N1B C28B C29B 122.8(13) . .
N1B C28B H28B 118.6 . .
C29B C28B H28B 118.6 . .
C28B C29B C30B 119.6(13) . .
C28B C29B H29B 120.2 . .
C30B C29B H29B 120.2 . .
C31B C30B C29B 116.5(13) . .
C31B C30B C30 123.1(11) . .
C29B C30B C30 120.3(11) . .
C30B C31B C32B 121.2(13) . .
C30B C31B H31B 119.4 . .
C32B C31B H31B 119.4 . .
N1B C32B C31B 121.9(13) . .
N1B C32B H32B 119.1 . .
C31B C32B H32B 119.1 . .
C32B N1B C28B 118.0(13) . .
O1 Co2 O1 180.000(1) 2_667 .
O1 Co2 O8 89.99(14) 2_667 2_667
O1 Co2 O8 90.01(14) . 2_667
O1 Co2 O8 90.01(14) 2_667 .
O1 Co2 O8 89.99(14) . .
O8 Co2 O8 180.0 2_667 .
O1 Co2 O13 89.06(13) 2_667 2_667
O1 Co2 O13 90.94(13) . 2_667
O8 Co2 O13 87.27(14) 2_667 2_667
O8 Co2 O13 92.73(14) . 2_667
O1 Co2 O13 90.94(13) 2_667 .
O1 Co2 O13 89.06(13) . .
O8 Co2 O13 92.73(14) 2_667 .
O8 Co2 O13 87.27(14) . .
O13 Co2 O13 179.998(2) 2_667 .
C1 O1 Co2 128.0(3) . .
C20 O7 Co1 125.8(3) . .
C20 O8 Co2 133.8(3) . .
C27 O12 Co1 129.1(3) . 1_444
O4 S1 O3 119.1(2) . .
O4 S1 C5 111.1(2) . .
O3 S1 C5 108.0(2) . .
O4 S1 C8 108.2(2) . .
O3 S1 C8 108.8(2) . .
C5 S1 C8 99.9(2) . .
O10 S2 O9 119.3(2) . .
O10 S2 C21 108.3(2) . .
O9 S2 C21 107.9(2) . .
O10 S2 C10 106.8(2) . .
O9 S2 C10 107.1(2) . .
C21 S2 C10 106.9(2) . .
O5 S3 O6 119.6(3) . .
O5 S3 C12 108.2(2) . .
O6 S3 C12 107.5(2) . .
O5 S3 C14 107.7(2) . .
O6 S3 C14 109.6(2) . .
C12 S3 C14 103.0(2) . .
Co1 O15 H15A 125(5) . .
Co1 O15 H15B 114(5) . .
H15A O15 H15B 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.236(6) .
C1 O1 1.292(6) .
C1 C2 1.498(7) .
C2 C7 1.375(7) .
C2 C3 1.389(6) .
C3 C4 1.378(7) .
C3 H3 0.9500 .
C4 C5 1.397(7) .
C4 H4 0.9500 .
C5 C6 1.372(7) .
C5 S1 1.764(4) .
C6 C7 1.403(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.388(7) .
C8 C9 1.401(7) .
C8 S1 1.779(5) .
C9 C10 1.368(7) .
C9 H9 0.9500 .
C10 C11 1.394(7) .
C10 S2 1.787(5) .
C11 C12 1.400(7) .
C11 H11 0.9500 .
C12 C13 1.389(7) .
C12 S3 1.772(5) .
C13 H13 0.9500 .
C14 C19 1.359(8) .
C14 C15 1.379(7) .
C14 S3 1.782(5) .
C15 C16 1.387(7) .
C15 H15 0.9500 .
C16 C17 1.396(7) .
C16 H16 0.9500 .
C17 C18 1.370(7) .
C17 C20 1.528(7) .
C18 C19 1.397(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O8 1.249(6) .
C20 O7 1.255(6) .
C21 C22 1.372(7) .
C21 C26 1.379(7) .
C21 S2 1.760(5) .
C22 C23 1.386(7) .
C22 H22 0.9500 .
C23 C24 1.372(7) .
C23 H23 0.9500 .
C24 C25 1.377(7) .
C24 C27 1.526(6) .
C25 C26 1.389(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 O11 1.242(6) .
C27 O12 1.269(6) .
Co1 O14 2.092(4) .
Co1 O7 2.100(3) .
Co1 N1 2.10(2) .
Co1 O12 2.109(3) 1_666
Co1 O15 2.135(4) .
Co1 O13 2.145(4) .
O13 Co2 2.137(3) .
O13 H13A 0.87(2) .
O13 H13B 0.847(19) .
O14 H14A 0.855(19) .
O14 H14B 0.862(19) .
C28 N1 1.350(12) .
C28 C29 1.366(12) .
C28 H28 0.9500 .
C29 C30 1.403(13) .
C29 H29 0.9500 .
C30 C31 1.387(13) .
C30 C30B 1.489(10) .
C31 C32 1.398(12) .
C31 H31 0.9500 .
C32 N1 1.335(12) .
C32 H32 0.9500 .
C28B N1B 1.361(12) .
C28B C29B 1.367(12) .
C28B H28B 0.9500 .
C29B C30B 1.415(12) .
C29B H29B 0.9500 .
C30B C31B 1.372(13) .
C31B C32B 1.396(12) .
C31B H31B 0.9500 .
C32B N1B 1.326(12) .
C32B H32B 0.9500 .
Co2 O1 2.050(3) 2_667
Co2 O1 2.050(3) .
Co2 O8 2.072(4) 2_667
Co2 O8 2.072(4) .
Co2 O13 2.137(3) 2_667
O3 S1 1.433(4) .
O4 S1 1.427(4) .
O5 S3 1.423(4) .
O6 S3 1.433(4) .
O9 S2 1.441(4) .
O10 S2 1.438(4) .
O12 Co1 2.109(3) 1_444
O15 H15A 0.849(19) .
O15 H15B 0.828(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14A O1 0.855(19) 1.88(3) 2.671(5) 154(6) 2_667
O13 H13B O2 0.847(19) 1.78(3) 2.590(5) 161(6) .
O13 H13A O11 0.87(2) 1.95(5) 2.569(5) 127(5) 1_666
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
O2 C1 C2 C7 179.2(6) . .
O1 C1 C2 C7 0.0(7) . .
O2 C1 C2 C3 1.9(8) . .
O1 C1 C2 C3 -177.3(5) . .
C7 C2 C3 C4 -0.8(8) . .
C1 C2 C3 C4 176.5(5) . .
C2 C3 C4 C5 0.4(7) . .
C3 C4 C5 C6 0.8(8) . .
C3 C4 C5 S1 -173.7(4) . .
C4 C5 C6 C7 -1.5(9) . .
S1 C5 C6 C7 173.1(5) . .
C3 C2 C7 C6 0.1(9) . .
C1 C2 C7 C6 -177.2(5) . .
C5 C6 C7 C2 1.1(9) . .
C13 C8 C9 C10 0.9(7) . .
S1 C8 C9 C10 172.4(3) . .
C8 C9 C10 C11 -2.4(7) . .
C8 C9 C10 S2 -176.8(3) . .
C9 C10 C11 C12 2.6(7) . .
S2 C10 C11 C12 177.0(3) . .
C10 C11 C12 C13 -1.3(7) . .
C10 C11 C12 S3 -178.1(3) . .
C9 C8 C13 C12 0.3(7) . .
S1 C8 C13 C12 -171.3(3) . .
C11 C12 C13 C8 0.0(7) . .
S3 C12 C13 C8 176.8(3) . .
C19 C14 C15 C16 0.6(9) . .
S3 C14 C15 C16 178.6(4) . .
C14 C15 C16 C17 -1.0(9) . .
C15 C16 C17 C18 1.9(9) . .
C15 C16 C17 C20 -178.8(5) . .
C16 C17 C18 C19 -2.4(10) . .
C20 C17 C18 C19 178.3(6) . .
C15 C14 C19 C18 -1.1(10) . .
S3 C14 C19 C18 -179.1(5) . .
C17 C18 C19 C14 2.0(11) . .
C18 C17 C20 O8 -10.6(8) . .
C16 C17 C20 O8 170.2(5) . .
C18 C17 C20 O7 169.2(5) . .
C16 C17 C20 O7 -10.0(8) . .
C26 C21 C22 C23 -0.9(9) . .
S2 C21 C22 C23 176.0(5) . .
C21 C22 C23 C24 -1.2(9) . .
C22 C23 C24 C25 1.9(9) . .
C22 C23 C24 C27 -179.5(5) . .
C23 C24 C25 C26 -0.6(8) . .
C27 C24 C25 C26 -179.2(4) . .
C22 C21 C26 C25 2.2(8) . .
S2 C21 C26 C25 -174.6(4) . .
C24 C25 C26 C21 -1.5(8) . .
C23 C24 C27 O11 -20.2(7) . .
C25 C24 C27 O11 158.4(5) . .
C23 C24 C27 O12 157.1(5) . .
C25 C24 C27 O12 -24.2(7) . .
O14 Co1 O13 Co2 -35.6(2) . .
O7 Co1 O13 Co2 54.94(18) . .
N1 Co1 O13 Co2 144.0(7) . .
O12 Co1 O13 Co2 -120.11(19) 1_666 .
O15 Co1 O13 Co2 -140.1(11) . .
N1 C28 C29 C30 -0.7(3) . .
C28 C29 C30 C31 -0.4(3) . .
C28 C29 C30 C30B 173.1(13) . .
C29 C30 C31 C32 0.6(6) . .
C30B C30 C31 C32 -173.1(13) . .
C30 C31 C32 N1 0.3(9) . .
C31 C32 N1 C28 -1.4(8) . .
C31 C32 N1 Co1 169(2) . .
C29 C28 N1 C32 1.6(6) . .
C29 C28 N1 Co1 -169.0(19) . .
O14 Co1 N1 C32 -88(5) . .
O7 Co1 N1 C32 -176.1(13) . .
O12 Co1 N1 C32 6.8(13) 1_666 .
O15 Co1 N1 C32 -77.2(12) . .
O13 Co1 N1 C32 95.2(12) . .
O14 Co1 N1 C28 82(5) . .
O7 Co1 N1 C28 -6.1(13) . .
O12 Co1 N1 C28 176.8(13) 1_666 .
O15 Co1 N1 C28 92.7(13) . .
O13 Co1 N1 C28 -94.9(13) . .
N1B C28B C29B C30B 0.6(3) . .
C28B C29B C30B C31B 0.4(3) . .
C28B C29B C30B C30 -175.1(12) . .
C31 C30 C30B C31B -163.5(19) . .
C29 C30 C30B C31B 23.3(15) . .
C31 C30 C30B C29B 11.7(14) . .
C29 C30 C30B C29B -161.5(16) . .
C29B C30B C31B C32B -0.7(6) . .
C30 C30B C31B C32B 174.7(13) . .
C30B C31B C32B N1B -0.1(9) . .
C31B C32B N1B C28B 1.2(8) . .
C29B C28B N1B C32B -1.4(6) . .
Co1 O13 Co2 O1 56.71(18) . 2_667
Co1 O13 Co2 O1 -123.29(18) . .
Co1 O13 Co2 O8 146.74(18) . 2_667
Co1 O13 Co2 O8 -33.26(18) . .
Co1 O13 Co2 O13 -155(8) . 2_667
O2 C1 O1 Co2 -28.8(8) . .
C2 C1 O1 Co2 150.4(3) . .
O1 Co2 O1 C1 -17(100) 2_667 .
O8 Co2 O1 C1 117.9(4) 2_667 .
O8 Co2 O1 C1 -62.1(4) . .
O13 Co2 O1 C1 -154.9(4) 2_667 .
O13 Co2 O1 C1 25.1(4) . .
O8 C20 O7 Co1 -9.1(8) . .
C17 C20 O7 Co1 171.2(3) . .
O14 Co1 O7 C20 58.1(4) . .
N1 Co1 O7 C20 -129.8(9) . .
O12 Co1 O7 C20 20.1(17) 1_666 .
O15 Co1 O7 C20 143.3(4) . .
O13 Co1 O7 C20 -38.7(4) . .
O7 C20 O8 Co2 56.9(8) . .
C17 C20 O8 Co2 -123.4(4) . .
O1 Co2 O8 C20 -118.7(5) 2_667 .
O1 Co2 O8 C20 61.3(5) . .
O8 Co2 O8 C20 -22(2) 2_667 .
O13 Co2 O8 C20 152.2(5) 2_667 .
O13 Co2 O8 C20 -27.8(5) . .
O11 C27 O12 Co1 -14.6(8) . 1_444
C24 C27 O12 Co1 168.3(3) . 1_444
C6 C5 S1 O4 135.9(4) . .
C4 C5 S1 O4 -49.3(5) . .
C6 C5 S1 O3 3.5(5) . .
C4 C5 S1 O3 178.3(4) . .
C6 C5 S1 C8 -110.1(5) . .
C4 C5 S1 C8 64.6(5) . .
C13 C8 S1 O4 174.1(3) . .
C9 C8 S1 O4 2.3(4) . .
C13 C8 S1 O3 -55.1(4) . .
C9 C8 S1 O3 133.1(4) . .
C13 C8 S1 C5 58.0(4) . .
C9 C8 S1 C5 -113.9(4) . .
C22 C21 S2 O10 -154.9(4) . .
C26 C21 S2 O10 21.9(5) . .
C22 C21 S2 O9 -24.5(5) . .
C26 C21 S2 O9 152.3(4) . .
C22 C21 S2 C10 90.3(5) . .
C26 C21 S2 C10 -92.8(4) . .
C9 C10 S2 O10 157.5(4) . .
C11 C10 S2 O10 -17.2(4) . .
C9 C10 S2 O9 28.6(4) . .
C11 C10 S2 O9 -146.0(4) . .
C9 C10 S2 C21 -86.8(4) . .
C11 C10 S2 C21 98.6(4) . .
C13 C12 S3 O5 46.9(4) . .
C11 C12 S3 O5 -136.2(4) . .
C13 C12 S3 O6 177.4(4) . .
C11 C12 S3 O6 -5.7(4) . .
C13 C12 S3 C14 -66.9(4) . .
C11 C12 S3 C14 110.0(4) . .
C19 C14 S3 O5 -0.3(6) . .
C15 C14 S3 O5 -178.3(4) . .
C19 C14 S3 O6 -131.9(5) . .
C15 C14 S3 O6 50.1(5) . .
C19 C14 S3 C12 113.9(5) . .
C15 C14 S3 C12 -64.1(5) . .
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 0.494 0.500 0.494 397 126 ' '
