#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214650.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_7214650
loop_
_publ_author_name
'Liu, Mei'
'Liao, Wuping'
_publ_section_title
;
 Bridging calixarene-based {Co4} units into a square or belt with aromatic
 dicarboxylic acids
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5727
_journal_paper_doi               10.1039/c2ce25692d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C96 H105 Cl5 Co8 O20 S8'
_chemical_formula_sum            'C96 H105 Cl5 Co8 O20 S8'
_chemical_formula_weight         2483.97
_chemical_name_common
;(((Co4Cl2(H2O)2(C40H44O4S4))((Co4Cl2(H2O)2 (C40H45O4S4))Cl)
(C8H4O4)2
;
_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                97.9850(10)
_cell_angle_beta                 99.9590(10)
_cell_angle_gamma                101.2320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6208(8)
_cell_length_b                   17.0306(11)
_cell_length_c                   19.8020(13)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.26
_cell_volume                     3725.1(4)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20661
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         13204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0491
_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)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                7559
_reflns_number_total             13204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25692d.txt
_cod_data_source_block           CIAC-203
_cod_database_code               7214650
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
Co1 Co 0.88221(5) 0.93931(4) 0.38107(3) 0.01947(16) Uani 1 1 d .
Co2 Co 0.64462(5) 0.80856(4) 0.29005(3) 0.02014(16) Uani 1 1 d .
Co3 Co 0.78076(5) 0.64934(4) 0.28908(3) 0.02373(17) Uani 1 1 d .
Co4 Co 1.01829(5) 0.78197(4) 0.38111(3) 0.02172(16) Uani 1 1 d .
S1 S 0.96984(10) 1.05154(7) 0.32554(6) 0.0211(3) Uani 1 1 d .
S2 S 0.56529(10) 0.83639(7) 0.17104(6) 0.0203(3) Uani 1 1 d .
S3 S 0.79986(10) 0.58353(7) 0.17160(6) 0.0224(3) Uani 1 1 d .
S4 S 1.20020(10) 0.79863(7) 0.32936(6) 0.0237(3) Uani 1 1 d .
Cl1 Cl 0.79760(10) 0.78133(7) 0.39347(6) 0.0262(3) Uani 1 1 d .
Cl2 Cl 1.0000 1.0000 0.5000 0.0387(5) Uani 1 2 d S
Cl3 Cl 0.59321(15) 0.56293(11) 0.29213(9) 0.0690(5) Uani 1 1 d .
O1 O 0.7834(2) 0.89580(17) 0.28407(14) 0.0185(7) Uani 1 1 d .
O2 O 0.6952(2) 0.71918(17) 0.23359(14) 0.0192(7) Uani 1 1 d .
O3 O 0.9409(3) 0.71812(18) 0.28599(14) 0.0223(7) Uani 1 1 d .
O4 O 1.0177(2) 0.89305(17) 0.35942(14) 0.0202(7) Uani 1 1 d .
O5 O 0.7471(3) 0.9795(2) 0.41372(16) 0.0310(8) Uani 1 1 d .
O6 O 0.5829(2) 0.88683(19) 0.35360(15) 0.0268(8) Uani 1 1 d .
O7 O 0.8616(3) 0.58763(19) 0.35655(17) 0.0365(9) Uani 1 1 d .
O8 O 1.0261(3) 0.67934(19) 0.41868(16) 0.0324(9) Uani 1 1 d .
O9 O 0.4968(3) 0.7174(2) 0.30278(16) 0.0326(8) Uani 1 1 d .
O10 O 1.0930(3) 0.8384(2) 0.48576(16) 0.0374(9) Uani 1 1 d .
C1 C 0.7749(4) 0.9458(3) 0.2380(2) 0.0187(10) Uani 1 1 d .
C2 C 0.8572(4) 1.0201(3) 0.2474(2) 0.0217(11) Uani 1 1 d .
C3 C 0.8453(4) 1.0711(3) 0.1996(2) 0.0221(11) Uani 1 1 d .
H3A H 0.9019 1.1216 0.2076 0.027 Uiso 1 1 calc R
C4 C 0.7547(4) 1.0522(3) 0.1402(2) 0.0226(11) Uani 1 1 d .
C5 C 0.6720(4) 0.9784(3) 0.1312(2) 0.0231(11) Uani 1 1 d .
H5A H 0.6082 0.9634 0.0915 0.028 Uiso 1 1 calc R
C6 C 0.6807(4) 0.9262(3) 0.1791(2) 0.0209(11) Uani 1 1 d .
C7 C 0.6784(4) 0.7082(3) 0.1648(2) 0.0178(10) Uani 1 1 d .
C8 C 0.6179(4) 0.7563(2) 0.1264(2) 0.0179(10) Uani 1 1 d .
C9 C 0.5893(4) 0.7394(3) 0.0529(2) 0.0205(10) Uani 1 1 d .
H9A H 0.5469 0.7727 0.0284 0.025 Uiso 1 1 calc R
C10 C 0.6221(4) 0.6749(3) 0.0157(2) 0.0243(11) Uani 1 1 d .
C11 C 0.6884(4) 0.6290(3) 0.0539(2) 0.0214(11) Uani 1 1 d .
H11A H 0.7147 0.5858 0.0299 0.026 Uiso 1 1 calc R
C12 C 0.7164(4) 0.6461(3) 0.1271(2) 0.0217(11) Uani 1 1 d .
C13 C 1.0039(4) 0.6953(3) 0.2406(2) 0.0227(11) Uani 1 1 d .
C14 C 0.9536(4) 0.6357(3) 0.1810(2) 0.0209(11) Uani 1 1 d .
C15 C 1.0219(4) 0.6141(3) 0.1328(2) 0.0237(11) Uani 1 1 d .
H15A H 0.9845 0.5734 0.0930 0.028 Uiso 1 1 calc R
C16 C 1.1427(4) 0.6502(3) 0.1412(2) 0.0240(11) Uani 1 1 d .
C17 C 1.1937(4) 0.7076(3) 0.2022(2) 0.0218(11) Uani 1 1 d .
H17A H 1.2765 0.7327 0.2104 0.026 Uiso 1 1 calc R
C18 C 1.1286(4) 0.7290(3) 0.2505(2) 0.0212(11) Uani 1 1 d .
C19 C 1.0946(4) 0.9306(3) 0.3244(2) 0.0209(11) Uani 1 1 d .
C20 C 1.1880(4) 0.8942(3) 0.3064(2) 0.0199(10) Uani 1 1 d .
C21 C 1.2711(4) 0.9355(3) 0.2740(2) 0.0296(12) Uani 1 1 d .
H21A H 1.3334 0.9106 0.2628 0.036 Uiso 1 1 calc R
C22 C 1.2678(4) 1.0123(3) 0.2568(2) 0.0297(12) Uani 1 1 d .
C23 C 1.1722(4) 1.0449(3) 0.2725(2) 0.0277(12) Uani 1 1 d .
H23A H 1.1649 1.0960 0.2605 0.033 Uiso 1 1 calc R
C24 C 1.0876(4) 1.0052(3) 0.3052(2) 0.0176(10) Uani 1 1 d .
C25 C 0.7485(4) 1.1126(3) 0.0899(2) 0.0324(13) Uani 1 1 d .
C26 C 0.5839(5) 0.6504(3) -0.0642(2) 0.0317(13) Uani 1 1 d .
C27 C 1.2194(4) 0.6311(3) 0.0884(3) 0.0334(13) Uani 1 1 d .
C28 C 1.3635(5) 1.0547(4) 0.2224(3) 0.0482(16) Uani 1 1 d .
C29 C 0.8583(5) 1.1202(4) 0.0574(3) 0.0632(19) Uani 1 1 d .
H29A H 0.9308 1.1382 0.0942 0.095 Uiso 1 1 calc R
H29B H 0.8564 1.1599 0.0262 0.095 Uiso 1 1 calc R
H29C H 0.8586 1.0672 0.0309 0.095 Uiso 1 1 calc R
C30 C 0.7446(6) 1.1943(3) 0.1292(3) 0.0567(18) Uani 1 1 d .
H30A H 0.6729 1.1888 0.1495 0.085 Uiso 1 1 calc R
H30B H 0.7421 1.2332 0.0971 0.085 Uiso 1 1 calc R
H30C H 0.8163 1.2140 0.1664 0.085 Uiso 1 1 calc R
C31 C 0.6356(5) 1.0852(4) 0.0314(3) 0.061(2) Uani 1 1 d .
H31A H 0.5641 1.0808 0.0518 0.092 Uiso 1 1 calc R
H31B H 0.6356 1.0322 0.0048 0.092 Uiso 1 1 calc R
H31C H 0.6353 1.1253 0.0004 0.092 Uiso 1 1 calc R
C32 C 0.5295(6) 0.7133(4) -0.0966(3) 0.0589(19) Uani 1 1 d .
H32A H 0.5878 0.7656 -0.0850 0.088 Uiso 1 1 calc R
H32B H 0.4576 0.7191 -0.0785 0.088 Uiso 1 1 calc R
H32C H 0.5076 0.6960 -0.1473 0.088 Uiso 1 1 calc R
C33 C 0.6943(6) 0.6422(4) -0.0956(3) 0.068(2) Uani 1 1 d .
H33A H 0.7514 0.6950 -0.0855 0.102 Uiso 1 1 calc R
H33B H 0.6692 0.6242 -0.1462 0.102 Uiso 1 1 calc R
H33C H 0.7326 0.6022 -0.0751 0.102 Uiso 1 1 calc R
C34 C 0.4946(6) 0.5671(4) -0.0814(3) 0.0628(19) Uani 1 1 d .
H34A H 0.4241 0.5715 -0.0615 0.094 Uiso 1 1 calc R
H34B H 0.5331 0.5268 -0.0616 0.094 Uiso 1 1 calc R
H34C H 0.4700 0.5502 -0.1321 0.094 Uiso 1 1 calc R
C35 C 1.1550(5) 0.5622(3) 0.0286(3) 0.0472(16) Uani 1 1 d .
H35A H 1.2085 0.5537 -0.0036 0.071 Uiso 1 1 calc R
H35B H 1.0832 0.5761 0.0037 0.071 Uiso 1 1 calc R
H35C H 1.1316 0.5122 0.0469 0.071 Uiso 1 1 calc R
C36 C 1.3347(4) 0.6090(3) 0.1249(3) 0.0427(14) Uani 1 1 d .
H36A H 1.3839 0.5980 0.0907 0.064 Uiso 1 1 calc R
H36B H 1.3129 0.5605 0.1455 0.064 Uiso 1 1 calc R
H36C H 1.3803 0.6545 0.1616 0.064 Uiso 1 1 calc R
C37 C 1.2578(5) 0.7090(3) 0.0576(3) 0.0434(14) Uani 1 1 d .
H37A H 1.3077 0.6982 0.0238 0.065 Uiso 1 1 calc R
H37B H 1.3037 0.7534 0.0953 0.065 Uiso 1 1 calc R
H37C H 1.1863 0.7246 0.0344 0.065 Uiso 1 1 calc R
C38 C 1.3596(7) 1.0067(5) 0.1514(4) 0.109(3) Uani 1 1 d .
H38A H 1.2809 1.0012 0.1214 0.163 Uiso 1 1 calc R
H38B H 1.3731 0.9526 0.1564 0.163 Uiso 1 1 calc R
H38C H 1.4221 1.0353 0.1305 0.163 Uiso 1 1 calc R
C39 C 1.3578(7) 1.1385(5) 0.2185(5) 0.125(4) Uani 1 1 d .
H39A H 1.3647 1.1687 0.2654 0.187 Uiso 1 1 calc R
H39B H 1.2810 1.1395 0.1893 0.187 Uiso 1 1 calc R
H39C H 1.4237 1.1636 0.1981 0.187 Uiso 1 1 calc R
C40 C 1.4899(5) 1.0577(5) 0.2642(4) 0.088(3) Uani 1 1 d .
H40A H 1.5013 1.0901 0.3108 0.131 Uiso 1 1 calc R
H40B H 1.5504 1.0826 0.2400 0.131 Uiso 1 1 calc R
H40C H 1.4982 1.0023 0.2684 0.131 Uiso 1 1 calc R
C41 C 0.5675(4) 0.9747(3) 0.4525(2) 0.0265(12) Uani 1 1 d .
C42 C 0.4477(5) 0.9387(3) 0.4445(3) 0.0456(16) Uani 1 1 d .
H42A H 0.4106 0.8961 0.4061 0.055 Uiso 1 1 calc R
C43 C 0.6195(5) 1.0368(4) 0.5087(3) 0.0514(18) Uani 1 1 d .
H43A H 0.7018 1.0628 0.5152 0.062 Uiso 1 1 calc R
C44 C 0.6376(4) 0.9440(3) 0.4028(2) 0.0264(12) Uani 1 1 d .
C45 C 0.9763(4) 0.5523(3) 0.4545(2) 0.0290(12) Uani 1 1 d .
C46 C 0.8955(5) 0.4816(3) 0.4516(3) 0.0467(17) Uani 1 1 d .
H46A H 0.8227 0.4683 0.4178 0.056 Uiso 1 1 calc R
C47 C 0.9172(5) 0.4293(3) 0.4965(3) 0.0512(18) Uani 1 1 d .
H47A H 0.8595 0.3805 0.4939 0.061 Uiso 1 1 calc R
C48 C 0.9542(4) 0.6109(3) 0.4063(2) 0.0299(12) 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'
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'
Cl Cl 0.1484 0.1585 '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 Co1 O5 172.71(13) . .
O4 Co1 O1 92.38(12) . .
O5 Co1 O1 92.35(12) . .
O4 Co1 S1 84.04(9) . .
O5 Co1 S1 102.06(10) . .
O1 Co1 S1 82.88(8) . .
O4 Co1 Cl2 89.95(8) . .
O5 Co1 Cl2 85.55(9) . .
O1 Co1 Cl2 176.82(9) . .
S1 Co1 Cl2 95.21(3) . .
O4 Co1 Cl1 80.78(9) . .
O5 Co1 Cl1 94.56(10) . .
O1 Co1 Cl1 80.24(8) . .
S1 Co1 Cl1 156.72(4) . .
Cl2 Co1 Cl1 102.29(3) . .
O1 Co2 O2 94.90(12) . .
O1 Co2 O6 91.99(12) . .
O2 Co2 O6 172.15(12) . .
O1 Co2 O9 176.71(12) . .
O2 Co2 O9 87.41(12) . .
O6 Co2 O9 85.55(13) . .
O1 Co2 S2 81.49(8) . .
O2 Co2 S2 82.26(8) . .
O6 Co2 S2 102.52(9) . .
O9 Co2 S2 101.15(9) . .
O1 Co2 Cl1 83.42(8) . .
O2 Co2 Cl1 84.13(8) . .
O6 Co2 Cl1 92.95(9) . .
O9 Co2 Cl1 94.52(9) . .
S2 Co2 Cl1 158.68(5) . .
O3 Co3 O2 90.88(12) . .
O3 Co3 O7 90.61(12) . .
O2 Co3 O7 172.15(14) . .
O3 Co3 Cl3 177.81(10) . .
O2 Co3 Cl3 90.81(9) . .
O7 Co3 Cl3 87.90(10) . .
O3 Co3 S3 81.81(9) . .
O2 Co3 S3 83.29(9) . .
O7 Co3 S3 104.55(11) . .
Cl3 Co3 S3 97.01(6) . .
O4 Co4 O3 97.92(12) . .
O4 Co4 O8 170.92(13) . .
O3 Co4 O8 90.99(12) . .
O4 Co4 O10 87.50(12) . .
O3 Co4 O10 173.99(13) . .
O8 Co4 O10 83.52(13) . .
O4 Co4 S4 82.77(9) . .
O3 Co4 S4 82.30(9) . .
O8 Co4 S4 100.23(11) . .
O10 Co4 S4 101.03(10) . .
O4 Co4 Cl1 83.61(9) . .
O3 Co4 Cl1 83.99(9) . .
O8 Co4 Cl1 95.67(10) . .
O10 Co4 Cl1 94.10(10) . .
S4 Co4 Cl1 159.12(4) . .
C24 S1 C2 103.2(2) . .
C24 S1 Co1 93.83(15) . .
C2 S1 Co1 93.81(15) . .
C8 S2 C6 105.0(2) . .
C8 S2 Co2 93.69(14) . .
C6 S2 Co2 94.12(14) . .
C12 S3 C14 103.8(2) . .
C12 S3 Co3 92.96(16) . .
C14 S3 Co3 94.41(15) . .
C20 S4 C18 102.7(2) . .
C20 S4 Co4 94.64(16) . .
C18 S4 Co4 94.60(16) . .
Co4 Cl1 Co2 119.94(5) . .
Co4 Cl1 Co1 77.86(4) . .
Co2 Cl1 Co1 74.68(3) . .
Co1 Cl2 Co1 179.998(16) . 2_776
C1 O1 Co2 122.3(3) . .
C1 O1 Co1 119.6(3) . .
Co2 O1 Co1 108.25(13) . .
C7 O2 Co2 122.9(3) . .
C7 O2 Co3 121.8(3) . .
Co2 O2 Co3 115.31(13) . .
C13 O3 Co4 122.2(3) . .
C13 O3 Co3 121.3(3) . .
Co4 O3 Co3 109.42(14) . .
C19 O4 Co1 120.8(3) . .
C19 O4 Co4 122.9(3) . .
Co1 O4 Co4 115.76(14) . .
C44 O5 Co1 128.9(3) . .
C44 O6 Co2 131.1(3) . .
C48 O7 Co3 131.4(3) . .
C48 O8 Co4 131.9(3) . .
O1 C1 C2 121.4(4) . .
O1 C1 C6 120.9(4) . .
C2 C1 C6 117.6(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 S1 120.6(3) . .
C1 C2 S1 118.9(3) . .
C2 C3 C4 123.2(4) . .
C2 C3 H3A 118.4 . .
C4 C3 H3A 118.4 . .
C3 C4 C5 116.5(4) . .
C3 C4 C25 119.6(4) . .
C5 C4 C25 123.9(4) . .
C6 C5 C4 121.6(4) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C5 C6 C1 120.8(4) . .
C5 C6 S2 120.7(3) . .
C1 C6 S2 118.3(3) . .
O2 C7 C12 121.4(4) . .
O2 C7 C8 121.6(4) . .
C12 C7 C8 117.0(4) . .
C7 C8 C9 121.5(4) . .
C7 C8 S2 119.5(3) . .
C9 C8 S2 118.8(3) . .
C10 C9 C8 121.2(4) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C9 C10 C11 117.5(4) . .
C9 C10 C26 122.6(4) . .
C11 C10 C26 119.8(4) . .
C10 C11 C12 121.0(4) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C7 C12 C11 121.6(4) . .
C7 C12 S3 120.4(3) . .
C11 C12 S3 118.0(3) . .
O3 C13 C14 122.7(4) . .
O3 C13 C18 121.3(4) . .
C14 C13 C18 116.0(4) . .
C15 C14 C13 121.4(4) . .
C15 C14 S3 121.1(3) . .
C13 C14 S3 117.3(3) . .
C16 C15 C14 122.1(4) . .
C16 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C15 C16 C17 116.2(4) . .
C15 C16 C27 123.9(4) . .
C17 C16 C27 119.9(4) . .
C18 C17 C16 122.5(4) . .
C18 C17 H17A 118.7 . .
C16 C17 H17A 118.7 . .
C17 C18 C13 121.5(4) . .
C17 C18 S4 120.5(3) . .
C13 C18 S4 117.9(4) . .
O4 C19 C24 122.4(4) . .
O4 C19 C20 119.9(4) . .
C24 C19 C20 117.8(4) . .
C21 C20 C19 119.5(4) . .
C21 C20 S4 121.0(4) . .
C19 C20 S4 119.5(3) . .
C20 C21 C22 123.2(5) . .
C20 C21 H21A 118.4 . .
C22 C21 H21A 118.4 . .
C23 C22 C21 115.9(4) . .
C23 C22 C28 123.8(5) . .
C21 C22 C28 120.3(5) . .
C24 C23 C22 122.3(5) . .
C24 C23 H23A 118.8 . .
C22 C23 H23A 118.8 . .
C23 C24 C19 121.2(4) . .
C23 C24 S1 119.9(4) . .
C19 C24 S1 118.9(3) . .
C30 C25 C29 110.2(5) . .
C30 C25 C4 109.5(4) . .
C29 C25 C4 108.8(4) . .
C30 C25 C31 107.5(5) . .
C29 C25 C31 108.8(5) . .
C4 C25 C31 112.1(4) . .
C32 C26 C34 111.0(5) . .
C32 C26 C33 107.4(5) . .
C34 C26 C33 108.7(5) . .
C32 C26 C10 111.9(4) . .
C34 C26 C10 108.2(4) . .
C33 C26 C10 109.7(4) . .
C35 C27 C16 113.7(4) . .
C35 C27 C36 108.4(4) . .
C16 C27 C36 110.2(4) . .
C35 C27 C37 108.4(4) . .
C16 C27 C37 108.2(4) . .
C36 C27 C37 107.8(4) . .
C39 C28 C38 111.3(6) . .
C39 C28 C22 112.9(5) . .
C38 C28 C22 111.2(5) . .
C39 C28 C40 106.3(6) . .
C38 C28 C40 104.2(6) . .
C22 C28 C40 110.5(5) . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 H33A 109.5 . .
C26 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C26 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C26 C34 H34A 109.5 . .
C26 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C26 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C27 C35 H35A 109.5 . .
C27 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C27 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C27 C36 H36A 109.5 . .
C27 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C27 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C27 C37 H37A 109.5 . .
C27 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C27 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C28 C38 H38A 109.5 . .
C28 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C28 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C28 C39 H39A 109.5 . .
C28 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C28 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C28 C40 H40A 109.5 . .
C28 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C28 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C43 118.3(4) . .
C42 C41 C44 119.6(4) . .
C43 C41 C44 122.1(4) . .
C41 C42 C43 121.4(5) . 2_676
C41 C42 H42A 119.3 . .
C43 C42 H42A 119.3 2_676 .
C42 C43 C41 120.3(5) 2_676 .
C42 C43 H43A 119.9 2_676 .
C41 C43 H43A 119.9 . .
O6 C44 O5 126.3(4) . .
O6 C44 C41 117.6(4) . .
O5 C44 C41 116.1(4) . .
C46 C45 C47 118.9(5) . 2_766
C46 C45 C48 122.3(4) . .
C47 C45 C48 118.8(4) 2_766 .
C45 C46 C47 121.3(5) . .
C45 C46 H46A 119.4 . .
C47 C46 H46A 119.4 . .
C46 C47 C45 119.8(5) . 2_766
C46 C47 H47A 120.1 . .
C45 C47 H47A 120.1 2_766 .
O8 C48 O7 125.3(4) . .
O8 C48 C45 117.7(4) . .
O7 C48 C45 116.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.977(3) .
Co1 O5 1.999(3) .
Co1 O1 2.016(3) .
Co1 S1 2.4722(13) .
Co1 Cl2 2.4791(6) .
Co1 Cl1 2.7391(13) .
Co2 O1 2.001(3) .
Co2 O2 2.004(3) .
Co2 O6 2.023(3) .
Co2 O9 2.156(3) .
Co2 S2 2.5214(12) .
Co2 Cl1 2.6259(12) .
Co3 O3 2.012(3) .
Co3 O2 2.014(3) .
Co3 O7 2.028(3) .
Co3 Cl3 2.3959(18) .
Co3 S3 2.5035(14) .
Co4 O4 1.998(3) .
Co4 O3 2.001(3) .
Co4 O8 2.004(3) .
Co4 O10 2.115(3) .
Co4 S4 2.4891(14) .
Co4 Cl1 2.6161(13) .
S1 C24 1.784(4) .
S1 C2 1.787(4) .
S2 C8 1.786(4) .
S2 C6 1.795(4) .
S3 C12 1.794(4) .
S3 C14 1.799(4) .
S4 C20 1.775(5) .
S4 C18 1.786(4) .
Cl2 Co1 2.4792(6) 2_776
O1 C1 1.336(5) .
O2 C7 1.323(5) .
O3 C13 1.318(5) .
O4 C19 1.343(5) .
O5 C44 1.265(5) .
O6 C44 1.258(5) .
O7 C48 1.282(5) .
O8 C48 1.260(5) .
C1 C2 1.397(6) .
C1 C6 1.407(5) .
C2 C3 1.377(6) .
C3 C4 1.389(6) .
C3 H3A 0.9500 .
C4 C5 1.395(6) .
C4 C25 1.530(6) .
C5 C6 1.391(6) .
C5 H5A 0.9500 .
C7 C12 1.396(6) .
C7 C8 1.398(6) .
C8 C9 1.412(5) .
C9 C10 1.389(6) .
C9 H9A 0.9500 .
C10 C11 1.403(6) .
C10 C26 1.543(6) .
C11 C12 1.406(6) .
C11 H11A 0.9500 .
C13 C14 1.401(6) .
C13 C18 1.419(6) .
C14 C15 1.398(6) .
C15 C16 1.389(6) .
C15 H15A 0.9500 .
C16 C17 1.401(6) .
C16 C27 1.529(6) .
C17 C18 1.371(6) .
C17 H17A 0.9500 .
C19 C24 1.390(6) .
C19 C20 1.423(6) .
C20 C21 1.384(6) .
C21 C22 1.402(7) .
C21 H21A 0.9500 .
C22 C23 1.397(7) .
C22 C28 1.519(7) .
C23 C24 1.386(6) .
C23 H23A 0.9500 .
C25 C30 1.510(7) .
C25 C29 1.516(7) .
C25 C31 1.538(6) .
C26 C32 1.507(7) .
C26 C34 1.540(7) .
C26 C33 1.540(7) .
C27 C35 1.519(6) .
C27 C36 1.548(6) .
C27 C37 1.554(7) .
C28 C39 1.453(9) .
C28 C38 1.512(9) .
C28 C40 1.544(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.380(6) .
C41 C43 1.383(6) .
C41 C44 1.486(6) .
C42 C43 1.382(7) 2_676
C42 H42A 0.9500 .
C43 C42 1.382(7) 2_676
C43 H43A 0.9500 .
C45 C46 1.362(6) .
C45 C47 1.386(6) 2_766
C45 C48 1.502(6) .
C46 C47 1.370(7) .
C46 H46A 0.9500 .
C47 C45 1.386(6) 2_766
C47 H47A 0.9500 .
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 -0.031 -0.034 -0.034 1513 480 ' '
