#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:56:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180523 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/92/7219266.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_7219266
loop_
_publ_author_name
'Su, Kongzhao'
'Jiang, Feilong'
'Qian, Jinjie'
'Pang, Jiandong'
'Hu, Falu'
'Bawaked, Salem M.'
'Mokhtar, Mohamed'
'Al-Thabaiti, Shaeel A.'
'Hong, Maochun'
_publ_section_title
;
 Bridging different Co4--calix[4]arene building blocks into grids, cages
 and 2D polymers with chiral camphoric acid
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1750
_journal_paper_doi               10.1039/C4CE02186J
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C121 H168.5 Cl2 Co8 N2.5 O25.5 S8'
_chemical_formula_weight         2865.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 89.317(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7307(6)
_cell_length_b                   21.7103(11)
_cell_length_c                   27.7720(13)
_cell_measurement_temperature    100(2)
_cell_volume                     7072.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14590
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         14926
_exptl_absorpt_coefficient_mu    9.077
_exptl_absorpt_correction_T_max  0.4089
_exptl_absorpt_correction_T_min  0.3430
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10287
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0771
_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)+(0.0979P)²+60.6683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                8019
_reflns_number_total             10287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02186j2.cif
_cod_data_source_block           c:2
_cod_depositor_comments
'Adding full bibliography for 7219265--7219267.cif.'
_cod_original_sg_symbol_H-M      I2
_cod_database_code               7219266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, 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 1.05837(12) 0.03295(8) 0.17392(6) 0.0269(4) Uani 1 1 d .
Co2 Co 0.86998(14) -0.07845(7) 0.14912(6) 0.0277(4) Uani 1 1 d .
Co3 Co 0.68234(13) 0.02588(8) 0.11136(5) 0.0284(4) Uani 1 1 d .
Co4 Co 0.86929(12) 0.13118(7) 0.13646(5) 0.0234(3) Uani 1 1 d .
Cl1 Cl 0.9094(2) 0.01846(10) 0.10038(8) 0.0288(5) Uani 1 1 d .
S1 S 1.11091(19) 0.04061(12) 0.26199(9) 0.0305(5) Uani 1 1 d .
S2 S 0.8110(2) -0.14415(12) 0.21747(9) 0.0316(6) Uani 1 1 d .
S3 S 0.49810(18) 0.02728(13) 0.16047(8) 0.0280(5) Uani 1 1 d .
S4 S 0.80390(19) 0.21092(11) 0.19677(9) 0.0252(5) Uani 1 1 d .
O1 O 0.9636(6) -0.0373(3) 0.1991(2) 0.0299(15) Uani 1 1 d .
O2 O 0.7123(6) -0.0452(3) 0.1565(2) 0.0287(15) Uani 1 1 d .
O3 O 0.7206(6) 0.0901(3) 0.1592(2) 0.0276(15) Uani 1 1 d .
O4 O 0.9446(6) 0.0963(3) 0.1951(2) 0.0259(14) Uani 1 1 d .
O5 O 0.8480(6) 0.0973(3) -0.1402(2) 0.0282(15) Uani 1 1 d .
O6 O 0.9761(6) 0.1642(4) -0.1126(3) 0.0362(17) Uani 1 1 d .
O7 O 0.9970(8) -0.1345(4) 0.1158(3) 0.049(2) Uani 1 1 d .
O8 O 0.8273(8) -0.1333(4) 0.0875(3) 0.049(2) Uani 1 1 d .
O9 O 0.6563(11) -0.0431(5) 0.0599(3) 0.070(3) Uani 1 1 d D
O10 O 0.6616(6) 0.0896(4) 0.0597(3) 0.0361(17) Uani 1 1 d .
O11 O 0.7917(5) 0.1609(3) 0.0766(2) 0.0251(14) Uani 1 1 d .
N1 N 1.1838(15) -0.0301(6) 0.1500(5) 0.089(6) Uani 1 1 d .
C1 C 0.9622(9) -0.0557(5) 0.2449(3) 0.028(2) Uani 1 1 d .
C2 C 0.8967(9) -0.1051(6) 0.2610(4) 0.034(2) Uani 1 1 d .
C3 C 0.8968(10) -0.1267(6) 0.3080(4) 0.041(3) Uani 1 1 d .
C4 C 0.9643(10) -0.0959(7) 0.3417(5) 0.049(3) Uani 1 1 d .
C5 C 1.0276(9) -0.0445(6) 0.3273(4) 0.036(2) Uani 1 1 d .
C6 C 1.0259(9) -0.0250(6) 0.2805(4) 0.034(2) Uani 1 1 d .
C7 C 0.9638(14) -0.1200(11) 0.3952(5) 0.075(5) Uani 1 1 d .
C8 C 0.913(4) -0.192(2) 0.4020(17) 0.101(14) Uiso 0.50 1 d P
H8A H 0.9645 -0.2156 0.4225 0.152 Uiso 0.50 1 calc PR
H8B H 0.9078 -0.2117 0.3704 0.152 Uiso 0.50 1 calc PR
H8C H 0.8372 -0.1903 0.4171 0.152 Uiso 0.50 1 calc PR
C9 C 0.895(4) -0.085(3) 0.4265(18) 0.109(15) Uiso 0.50 1 d P
H9A H 0.8259 -0.0728 0.4099 0.164 Uiso 0.50 1 calc PR
H9B H 0.9372 -0.0488 0.4369 0.164 Uiso 0.50 1 calc PR
H9C H 0.8749 -0.1104 0.4547 0.164 Uiso 0.50 1 calc PR
C10 C 1.085(3) -0.1310(18) 0.4086(12) 0.069(9) Uiso 0.50 1 d P
H10A H 1.0887 -0.1429 0.4427 0.103 Uiso 0.50 1 calc PR
H10B H 1.1294 -0.0933 0.4034 0.103 Uiso 0.50 1 calc PR
H10C H 1.1169 -0.1642 0.3887 0.103 Uiso 0.50 1 calc PR
C11 C 0.6484(9) -0.0594(5) 0.1943(3) 0.028(2) Uani 1 1 d .
C12 C 0.5430(10) -0.0296(5) 0.2026(4) 0.033(2) Uani 1 1 d .
C13 C 0.4759(9) -0.0442(6) 0.2435(4) 0.035(2) Uani 1 1 d .
C14 C 0.5096(9) -0.0892(6) 0.2756(4) 0.039(3) Uani 1 1 d .
C15 C 0.6109(9) -0.1198(5) 0.2665(4) 0.034(2) Uani 1 1 d .
C16 C 0.6769(9) -0.1052(5) 0.2269(4) 0.028(2) Uani 1 1 d .
C17 C 0.4399(12) -0.1047(9) 0.3218(6) 0.070(5) Uani 1 1 d .
C18 C 0.429(2) -0.1727(14) 0.3264(11) 0.151(14) Uani 1 1 d .
H18A H 0.5041 -0.1908 0.3320 0.227 Uiso 1 1 calc R
H18B H 0.3974 -0.1897 0.2966 0.227 Uiso 1 1 calc R
H18C H 0.3778 -0.1825 0.3535 0.227 Uiso 1 1 calc R
C19 C 0.3347(18) -0.0702(12) 0.3255(8) 0.099(6) Uani 1 1 d U
H19A H 0.2932 -0.0825 0.3548 0.149 Uiso 1 1 calc R
H19B H 0.2877 -0.0787 0.2973 0.149 Uiso 1 1 calc R
H19C H 0.3518 -0.0261 0.3269 0.149 Uiso 1 1 calc R
C20 C 0.512(2) -0.091(2) 0.3656(7) 0.19(2) Uani 1 1 d .
H20A H 0.5881 -0.0774 0.3550 0.291 Uiso 1 1 calc R
H20B H 0.5193 -0.1285 0.3851 0.291 Uiso 1 1 calc R
H20C H 0.4758 -0.0587 0.3849 0.291 Uiso 1 1 calc R
C21 C 0.6457(8) 0.1209(5) 0.1846(3) 0.026(2) Uani 1 1 d .
C22 C 0.6673(8) 0.1772(5) 0.2068(4) 0.025(2) Uani 1 1 d .
C23 C 0.5853(9) 0.2082(5) 0.2339(4) 0.038(2) Uani 1 1 d .
C24 C 0.4730(9) 0.1834(7) 0.2385(5) 0.046(3) Uani 1 1 d .
C25 C 0.4487(10) 0.1277(6) 0.2171(4) 0.037(2) Uani 1 1 d .
C26 C 0.5321(8) 0.0962(5) 0.1898(4) 0.029(2) Uani 1 1 d .
C27 C 0.3842(12) 0.2209(8) 0.2644(6) 0.081(6) Uani 1 1 d DU
C28 C 0.353(3) 0.2835(12) 0.2374(10) 0.165(14) Uani 1 1 d DU
H28A H 0.2918 0.2757 0.2145 0.247 Uiso 1 1 calc R
H28B H 0.4204 0.2990 0.2201 0.247 Uiso 1 1 calc R
H28C H 0.3275 0.3141 0.2611 0.247 Uiso 1 1 calc R
C29 C 0.4173(15) 0.2438(12) 0.3130(7) 0.141(14) Uani 1 1 d D
H29A H 0.3828 0.2843 0.3188 0.212 Uiso 1 1 calc R
H29B H 0.5005 0.2473 0.3145 0.212 Uiso 1 1 calc R
H29C H 0.3903 0.2148 0.3377 0.212 Uiso 1 1 calc R
C30 C 0.2703(14) 0.1906(10) 0.2685(7) 0.097(6) Uani 1 1 d DU
H30A H 0.2802 0.1475 0.2781 0.146 Uiso 1 1 calc R
H30B H 0.2320 0.1923 0.2374 0.146 Uiso 1 1 calc R
H30C H 0.2239 0.2120 0.2929 0.146 Uiso 1 1 calc R
C31 C 0.9497(8) 0.1263(5) 0.2359(4) 0.027(2) Uani 1 1 d .
C32 C 1.0226(9) 0.1062(5) 0.2735(3) 0.029(2) Uani 1 1 d .
C33 C 1.0285(9) 0.1368(6) 0.3173(4) 0.035(2) Uani 1 1 d .
C34 C 0.9644(10) 0.1913(6) 0.3243(4) 0.040(3) Uani 1 1 d .
C35 C 0.8948(10) 0.2115(5) 0.2878(4) 0.035(2) Uani 1 1 d .
C36 C 0.8882(8) 0.1800(5) 0.2449(4) 0.028(2) Uani 1 1 d .
C37 C 0.9742(11) 0.2307(8) 0.3708(5) 0.076(5) Uani 1 1 d DU
C38 C 1.057(2) 0.2837(11) 0.3577(10) 0.125(9) Uani 1 1 d DU
H38A H 1.0555 0.3148 0.3832 0.188 Uiso 1 1 calc R
H38B H 1.0345 0.3025 0.3272 0.188 Uiso 1 1 calc R
H38C H 1.1349 0.2673 0.3543 0.188 Uiso 1 1 calc R
C39 C 1.0318(19) 0.1982(12) 0.4109(10) 0.147(9) Uani 1 1 d DU
H39A H 1.0381 0.2260 0.4385 0.220 Uiso 1 1 calc R
H39B H 1.1082 0.1853 0.4004 0.220 Uiso 1 1 calc R
H39C H 0.9871 0.1619 0.4202 0.220 Uiso 1 1 calc R
C40 C 0.8722(13) 0.2599(12) 0.3853(6) 0.114(10) Uani 1 1 d D
H40A H 0.8354 0.2359 0.4109 0.171 Uiso 1 1 calc R
H40B H 0.8210 0.2628 0.3577 0.171 Uiso 1 1 calc R
H40C H 0.8893 0.3013 0.3972 0.171 Uiso 1 1 calc R
C41 C 1.2221(13) -0.0766(9) 0.1792(7) 0.079(6) Uani 1 1 d .
H41A H 1.1613 -0.1070 0.1840 0.118 Uiso 1 1 calc R
H41B H 1.2441 -0.0595 0.2103 0.118 Uiso 1 1 calc R
H41C H 1.2883 -0.0966 0.1639 0.118 Uiso 1 1 calc R
C42 C 1.211(2) -0.0403(12) 0.1024(8) 0.108(8) Uani 1 1 d .
H42A H 1.2622 -0.0759 0.0998 0.163 Uiso 1 1 calc R
H42B H 1.2496 -0.0038 0.0891 0.163 Uiso 1 1 calc R
H42C H 1.1416 -0.0483 0.0843 0.163 Uiso 1 1 calc R
C43 C 0.9302(12) -0.1498(5) 0.0843(5) 0.043(3) Uani 1 1 d .
C44 C 0.9673(17) -0.1897(6) 0.0416(5) 0.071(5) Uani 1 1 d .
C46 C 0.879(4) -0.243(3) 0.0306(18) 0.119(17) Uani 0.50 1 d PU
H46A H 0.8160 -0.2407 0.0540 0.179 Uiso 1 1 calc R
H46B H 0.9171 -0.2826 0.0329 0.179 Uiso 1 1 calc R
H46C H 0.8494 -0.2371 -0.0020 0.179 Uiso 1 1 calc R
C48 C 1.064(2) -0.1533(12) 0.0103(9) 0.100(7) Uiso 1 1 d .
C49 C 1.0000 -0.0875(9) 0.0000 0.076(8) Uani 1 2 d S
C50 C 1.177(4) -0.156(2) 0.0282(17) 0.099(14) Uiso 0.50 1 d P
H50A H 1.1972 -0.1984 0.0352 0.148 Uiso 0.50 1 calc PR
H50B H 1.1810 -0.1311 0.0578 0.148 Uiso 0.50 1 calc PR
H50C H 1.2297 -0.1387 0.0041 0.148 Uiso 0.50 1 calc PR
C51 C 0.5390(13) -0.0760(9) 0.0680(7) 0.090(6) Uani 1 1 d D
H51A H 0.4899 -0.0503 0.0885 0.136 Uiso 1 1 calc R
H51B H 0.5513 -0.1159 0.0837 0.136 Uiso 1 1 calc R
H51C H 0.5022 -0.0825 0.0369 0.136 Uiso 1 1 calc R
C52 C 0.7179(7) 0.1374(5) 0.0495(4) 0.026(2) Uani 1 1 d .
C53 C 0.6998(9) 0.1667(5) -0.0004(4) 0.031(2) Uani 1 1 d U
H53 H 0.6156 0.1695 -0.0054 0.038 Uiso 1 1 calc R
C54 C 0.7468(16) 0.2303(8) -0.0051(5) 0.069(4) Uani 1 1 d .
H54A H 0.7879 0.2427 0.0243 0.083 Uiso 1 1 calc R
H54B H 0.6858 0.2606 -0.0115 0.083 Uiso 1 1 calc R
C55 C 0.7470(12) 0.1222(7) -0.0381(5) 0.053(3) Uani 1 1 d .
C56 C 0.8591(11) 0.0914(7) -0.0216(4) 0.048(3) Uani 1 1 d G
H56A H 0.9108 0.1230 -0.0092 0.072 Uiso 1 1 calc R
H56B H 0.8954 0.0705 -0.0490 0.072 Uiso 1 1 calc R
H56C H 0.8421 0.0614 0.0038 0.072 Uiso 1 1 calc R
C57 C 0.6573(13) 0.0766(11) -0.0540(7) 0.079(6) Uani 1 1 d .
C62 C 0.8779(7) 0.1419(5) -0.1144(3) 0.026(2) Uani 1 1 d .
C59 C 0.7857(8) 0.1714(5) -0.0817(4) 0.030(2) Uani 1 1 d .
C60A C 0.668(3) 0.1521(19) -0.0910(10) 0.050(8) Uani 0.40 1 d P
C60B C 0.6854(18) 0.1912(12) -0.1103(7) 0.049(6) Uani 0.60 1 d P
H60A H 0.6617 0.1573 -0.1313 0.073 Uiso 0.60 1 calc PR
H60B H 0.7062 0.2270 -0.1300 0.073 Uiso 0.60 1 calc PR
H60C H 0.6224 0.2021 -0.0885 0.073 Uiso 0.60 1 calc PR
C58 C 0.8294(14) 0.2244(7) -0.0487(6) 0.061(4) Uani 1 1 d .
H62A H 0.9073 0.2149 -0.0375 0.073 Uiso 1 1 calc R
H62B H 0.8320 0.2636 -0.0669 0.073 Uiso 1 1 calc R
C8B C 1.029(2) -0.1820(15) 0.3946(6) 0.073(9) Uiso 0.50 1 d PG
C9B C 0.851(2) -0.1243(14) 0.4173(5) 0.060(7) Uiso 0.50 1 d PG
H9B1 H 0.8580 -0.1401 0.4502 0.090 Uiso 0.50 1 calc PR
H9B2 H 0.8038 -0.1522 0.3985 0.090 Uiso 0.50 1 calc PR
H9B3 H 0.8161 -0.0833 0.4182 0.090 Uiso 0.50 1 calc PR
C10B C 1.045(4) -0.082(2) 0.4255(17) 0.098(13) Uiso 0.50 1 d P
C47 C 1.090(4) -0.2019(15) 0.0365(12) 0.078(11) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 91.0(3) . 2_755
O4 Co1 O1 93.2(3) . .
O5 Co1 O1 172.2(3) 2_755 .
O4 Co1 N1 176.9(5) . .
O5 Co1 N1 85.9(4) 2_755 .
O1 Co1 N1 89.9(5) . .
O4 Co1 S1 80.8(2) . .
O5 Co1 S1 105.5(2) 2_755 .
O1 Co1 S1 81.6(2) . .
N1 Co1 S1 99.8(5) . .
O4 Co1 Cl1 82.4(2) . .
O5 Co1 Cl1 94.8(2) 2_755 .
O1 Co1 Cl1 79.4(2) . .
N1 Co1 Cl1 98.0(6) . .
S1 Co1 Cl1 153.79(9) . .
O1 Co2 O2 106.6(3) . .
O1 Co2 O7 99.8(4) . .
O2 Co2 O7 153.6(4) . .
O1 Co2 O8 159.9(3) . .
O2 Co2 O8 93.3(3) . .
O7 Co2 O8 60.3(4) . .
O1 Co2 S2 82.8(2) . .
O2 Co2 S2 83.0(2) . .
O7 Co2 S2 101.1(2) . .
O8 Co2 S2 103.1(2) . .
O1 Co2 C43 129.3(4) . .
O2 Co2 C43 123.9(4) . .
O7 Co2 C43 29.7(4) . .
O8 Co2 C43 30.7(4) . .
S2 Co2 C43 105.8(3) . .
O1 Co2 Cl1 84.4(2) . .
O2 Co2 Cl1 85.3(2) . .
O7 Co2 Cl1 96.9(3) . .
O8 Co2 Cl1 94.4(3) . .
S2 Co2 Cl1 159.43(10) . .
C43 Co2 Cl1 94.7(3) . .
O3 Co3 O10 91.4(3) . .
O3 Co3 O2 94.5(3) . .
O10 Co3 O2 172.5(3) . .
O3 Co3 O9 175.3(4) . .
O10 Co3 O9 89.1(4) . .
O2 Co3 O9 84.6(4) . .
O3 Co3 S3 80.2(2) . .
O10 Co3 S3 105.4(2) . .
O2 Co3 S3 80.2(2) . .
O9 Co3 S3 104.2(3) . .
O3 Co3 Cl1 83.5(2) . .
O10 Co3 Cl1 95.1(2) . .
O2 Co3 Cl1 81.1(2) . .
O9 Co3 Cl1 91.8(3) . .
S3 Co3 Cl1 153.97(10) . .
O4 Co4 O11 176.6(3) . .
O4 Co4 O3 88.2(3) . .
O11 Co4 O3 90.1(3) . .
O4 Co4 O6 89.9(3) . 2_755
O11 Co4 O6 91.6(3) . 2_755
O3 Co4 O6 174.7(3) . 2_755
O4 Co4 S4 81.6(2) . .
O11 Co4 S4 101.1(2) . .
O3 Co4 S4 81.0(2) . .
O6 Co4 S4 103.6(2) 2_755 .
O4 Co4 Cl1 83.2(2) . .
O11 Co4 Cl1 93.6(2) . .
O3 Co4 Cl1 82.1(2) . .
O6 Co4 Cl1 92.7(2) 2_755 .
S4 Co4 Cl1 157.59(10) . .
Co2 Cl1 Co3 79.35(8) . .
Co2 Cl1 Co4 121.74(9) . .
Co3 Cl1 Co4 74.54(8) . .
Co2 Cl1 Co1 79.07(8) . .
Co3 Cl1 Co1 123.60(9) . .
Co4 Cl1 Co1 74.08(8) . .
C32 S1 C6 105.1(5) . .
C32 S1 Co1 94.4(3) . .
C6 S1 Co1 94.8(4) . .
C2 S2 C16 100.1(5) . .
C2 S2 Co2 95.2(4) . .
C16 S2 Co2 94.4(3) . .
C26 S3 C12 102.4(5) . .
C26 S3 Co3 93.6(3) . .
C12 S3 Co3 95.0(4) . .
C22 S4 C36 103.5(5) . .
C22 S4 Co4 95.0(3) . .
C36 S4 Co4 94.1(3) . .
C1 O1 Co2 122.0(7) . .
C1 O1 Co1 124.0(7) . .
Co2 O1 Co1 113.9(3) . .
C11 O2 Co2 121.0(7) . .
C11 O2 Co3 124.8(7) . .
Co2 O2 Co3 112.3(3) . .
C21 O3 Co3 124.5(7) . .
C21 O3 Co4 120.5(7) . .
Co3 O3 Co4 107.4(3) . .
C31 O4 Co1 124.0(6) . .
C31 O4 Co4 122.7(6) . .
Co1 O4 Co4 108.6(3) . .
C62 O5 Co1 130.5(6) . 2_755
C62 O6 Co4 131.4(7) . 2_755
C43 O7 Co2 90.9(7) . .
C43 O8 Co2 89.0(8) . .
C51 O9 Co3 111.3(9) . .
C52 O10 Co3 131.3(7) . .
C52 O11 Co4 133.2(7) . .
C42 N1 C41 112.0(15) . .
C42 N1 Co1 124.2(14) . .
C41 N1 Co1 121.5(10) . .
O1 C1 C2 122.5(10) . .
O1 C1 C6 121.7(10) . .
C2 C1 C6 115.8(9) . .
C3 C2 C1 123.7(11) . .
C3 C2 S2 118.8(10) . .
C1 C2 S2 117.5(8) . .
C2 C3 C4 118.4(12) . .
C5 C4 C3 119.5(11) . .
C5 C4 C7 122.0(13) . .
C3 C4 C7 118.5(13) . .
C6 C5 C4 120.4(11) . .
C5 C6 C1 122.2(11) . .
C5 C6 S1 120.0(10) . .
C1 C6 S1 117.8(8) . .
C9 C7 C9B 42(2) . .
C9 C7 C10 118(3) . .
C9B C7 C10 138.4(18) . .
C9 C7 C10B 74(3) . .
C9B C7 C10B 112(2) . .
C10 C7 C10B 49(2) . .
C9 C7 C8B 139(3) . .
C9B C7 C8B 113.4(18) . .
C10 C7 C8B 52(2) . .
C10B C7 C8B 100(2) . .
C9 C7 C4 114(3) . .
C9B C7 C4 114.4(13) . .
C10 C7 C4 107.2(17) . .
C10B C7 C4 110(2) . .
C8B C7 C4 106.3(14) . .
C9 C7 C8 103(3) . .
C9B C7 C8 65(2) . .
C10 C7 C8 99(3) . .
C10B C7 C8 132(3) . .
C8B C7 C8 51(2) . .
C4 C7 C8 114(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C16 123.2(10) . .
O2 C11 C12 120.7(9) . .
C16 C11 C12 116.0(9) . .
C13 C12 C11 120.5(10) . .
C13 C12 S3 121.1(9) . .
C11 C12 S3 118.4(8) . .
C14 C13 C12 121.1(10) . .
C13 C14 C15 118.3(10) . .
C13 C14 C17 122.3(11) . .
C15 C14 C17 119.3(11) . .
C16 C15 C14 120.6(10) . .
C15 C16 C11 123.4(10) . .
C15 C16 S2 119.3(8) . .
C11 C16 S2 117.2(8) . .
C19 C17 C18 115.7(18) . .
C19 C17 C20 109(2) . .
C18 C17 C20 100(2) . .
C19 C17 C14 112.8(14) . .
C18 C17 C14 109.4(17) . .
C20 C17 C14 109.1(14) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 124.3(10) . .
O3 C21 C26 118.7(10) . .
C22 C21 C26 117.0(9) . .
C23 C22 C21 122.4(10) . .
C23 C22 S4 120.1(8) . .
C21 C22 S4 117.4(7) . .
C22 C23 C24 119.9(11) . .
C25 C24 C23 119.2(11) . .
C25 C24 C27 122.5(11) . .
C23 C24 C27 118.2(12) . .
C24 C25 C26 120.8(11) . .
C25 C26 C21 120.6(10) . .
C25 C26 S3 120.3(8) . .
C21 C26 S3 119.1(7) . .
C30 C27 C29 108.6(9) . .
C30 C27 C24 114.4(14) . .
C29 C27 C24 115.3(14) . .
C30 C27 C28 101.6(13) . .
C29 C27 C28 101.8(13) . .
C24 C27 C28 113.6(17) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 C31 C36 122.8(9) . .
O4 C31 C32 121.1(9) . .
C36 C31 C32 116.1(9) . .
C33 C32 C31 122.1(10) . .
C33 C32 S1 120.2(8) . .
C31 C32 S1 117.7(8) . .
C32 C33 C34 119.3(10) . .
C35 C34 C33 118.8(10) . .
C35 C34 C37 119.1(11) . .
C33 C34 C37 122.0(11) . .
C36 C35 C34 121.2(11) . .
C35 C36 C31 122.4(10) . .
C35 C36 S4 119.6(8) . .
C31 C36 S4 117.9(8) . .
C40 C37 C39 113.0(13) . .
C40 C37 C38 105.2(19) . .
C39 C37 C38 103.8(11) . .
C40 C37 C34 114.4(12) . .
C39 C37 C34 113.6(16) . .
C38 C37 C34 105.5(15) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N1 C41 H41A 109.5 . .
N1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N1 C42 H42A 109.5 . .
N1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O7 C43 O8 119.5(11) . .
O7 C43 C44 121.9(13) . .
O8 C43 C44 118.6(14) . .
O7 C43 Co2 59.4(6) . .
O8 C43 Co2 60.4(6) . .
C44 C43 Co2 175.6(9) . .
C47 C44 C43 117(2) . .
C47 C44 C46 120(3) . .
C43 C44 C46 112(2) . .
C47 C44 C48 50.1(15) . .
C43 C44 C48 109.3(14) . .
C46 C44 C48 135(2) . .
C47 C44 C48 103.0(16) . 2_755
C43 C44 C48 109.6(13) . 2_755
C46 C44 C48 91(2) . 2_755
C48 C44 C48 58.2(15) . 2_755
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 C48 C50 63(3) . .
C47 C48 C48 115(3) . 2_755
C50 C48 C48 178(3) . 2_755
C47 C48 C44 59(2) . .
C50 C48 C44 116(3) . .
C48 C48 C44 62.8(15) 2_755 .
C47 C48 C49 154(2) . .
C50 C48 C49 121(3) . .
C48 C48 C49 60.6(9) 2_755 .
C44 C48 C49 101.5(14) . .
C47 C48 C44 99(2) . 2_755
C50 C48 C44 120(3) . 2_755
C48 C48 C44 59.0(14) 2_755 2_755
C44 C48 C44 94.2(14) . 2_755
C49 C48 C44 98.9(14) . 2_755
C48 C49 C48 58.8(18) . 2_755
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O9 C51 H51A 109.5 . .
O9 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O9 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O10 C52 O11 124.1(9) . .
O10 C52 C53 117.6(9) . .
O11 C52 C53 118.2(9) . .
C54 C53 C55 113.3(11) . .
C54 C53 C52 113.9(10) . .
C55 C53 C52 107.6(9) . .
C54 C53 H53 107.2 . .
C55 C53 H53 107.2 . .
C52 C53 H53 107.2 . .
C53 C54 C58 102.7(13) . .
C53 C54 H54A 111.2 . .
C58 C54 H54A 111.2 . .
C53 C54 H54B 111.2 . .
C58 C54 H54B 111.2 . .
H54A C54 H54B 109.1 . .
C57 C55 C53 111.5(12) . .
C57 C55 C56 113.5(14) . .
C53 C55 C56 112.0(10) . .
C57 C55 C59 112.9(12) . .
C53 C55 C59 100.7(10) . .
C56 C55 C59 105.3(10) . .
C57 C55 C60A 69.2(15) . .
C53 C55 C60A 98.1(14) . .
C56 C55 C60A 144.4(14) . .
C59 C55 C60A 48.6(12) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 C60A 63.8(14) . .
O6 C62 O5 125.8(9) . .
O6 C62 C59 117.1(9) . .
O5 C62 C59 117.1(8) . .
C60A C59 C60B 40.5(17) . .
C60A C59 C62 115.6(14) . .
C60B C59 C62 111.0(11) . .
C60A C59 C58 129.0(16) . .
C60B C59 C58 111.6(14) . .
C62 C59 C58 114.7(9) . .
C60A C59 C55 72.4(16) . .
C60B C59 C55 111.2(12) . .
C62 C59 C55 110.1(9) . .
C58 C59 C55 97.6(10) . .
C59 C60A C55 59.0(14) . .
C59 C60A C57 102(2) . .
C55 C60A C57 46.9(11) . .
C59 C60B H60A 109.5 . .
C59 C60B H60B 109.5 . .
H60A C60B H60B 109.5 . .
C59 C60B H60C 109.5 . .
H60A C60B H60C 109.5 . .
H60B C60B H60C 109.5 . .
C54 C58 C59 108.3(13) . .
C54 C58 H62A 110.0 . .
C59 C58 H62A 110.0 . .
C54 C58 H62B 110.0 . .
C59 C58 H62B 110.0 . .
H62A C58 H62B 108.4 . .
C7 C9B H9B1 109.5 . .
C7 C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C7 C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C48 C47 C44 71(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.000(7) .
Co1 O5 2.002(7) 2_755
Co1 O1 2.008(7) .
Co1 N1 2.111(11) .
Co1 S1 2.535(3) .
Co1 Cl1 2.722(3) .
Co2 O1 1.991(8) .
Co2 O2 1.993(7) .
Co2 O7 2.128(8) .
Co2 O8 2.149(8) .
Co2 S2 2.467(3) .
Co2 C43 2.472(12) .
Co2 Cl1 2.541(3) .
Co3 O3 1.980(7) .
Co3 O10 2.010(8) .
Co3 O2 2.023(7) .
Co3 O9 2.096(10) .
Co3 S3 2.542(3) .
Co3 Cl1 2.682(3) .
Co4 O4 2.009(7) .
Co4 O11 2.011(7) .
Co4 O3 2.052(7) .
Co4 O6 2.053(7) 2_755
Co4 S4 2.522(3) .
Co4 Cl1 2.684(3) .
S1 C32 1.787(10) .
S1 C6 1.810(12) .
S2 C2 1.793(12) .
S2 C16 1.804(10) .
S3 C26 1.752(11) .
S3 C12 1.785(12) .
S4 C22 1.781(9) .
S4 C36 1.801(10) .
O1 C1 1.334(12) .
O2 C11 1.319(12) .
O3 C21 1.305(12) .
O4 C31 1.309(12) .
O5 C62 1.258(13) .
O5 Co1 2.002(7) 2_755
O6 C62 1.251(12) .
O6 Co4 2.053(7) 2_755
O7 C43 1.226(17) .
O8 C43 1.261(16) .
O9 C51 1.565(9) .
O10 C52 1.260(13) .
O11 C52 1.261(12) .
N1 C42 1.37(3) .
N1 C41 1.37(2) .
C1 C2 1.390(16) .
C1 C6 1.413(16) .
C2 C3 1.387(14) .
C3 C4 1.40(2) .
C4 C5 1.396(19) .
C4 C7 1.577(18) .
C5 C6 1.367(15) .
C7 C9 1.39(5) .
C7 C9B 1.45(3) .
C7 C10 1.50(4) .
C7 C10B 1.52(5) .
C7 C8B 1.55(3) .
C7 C8 1.68(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.387(14) .
C11 C12 1.413(16) .
C12 C13 1.410(15) .
C13 C14 1.383(17) .
C14 C15 1.383(16) .
C14 C17 1.550(17) .
C15 C16 1.374(14) .
C17 C19 1.45(3) .
C17 C18 1.49(3) .
C17 C20 1.52(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.394(15) .
C21 C26 1.441(15) .
C22 C23 1.388(14) .
C23 C24 1.428(17) .
C24 C25 1.378(18) .
C24 C27 1.499(18) .
C25 C26 1.408(14) .
C27 C30 1.494(10) .
C27 C29 1.495(9) .
C27 C28 1.60(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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 C36 1.392(15) .
C31 C32 1.425(14) .
C32 C33 1.389(15) .
C33 C34 1.415(17) .
C34 C35 1.381(16) .
C34 C37 1.553(16) .
C35 C36 1.378(15) .
C37 C40 1.408(9) .
C37 C39 1.49(2) .
C37 C38 1.549(10) .
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 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.527(16) .
C44 C47 1.47(5) .
C44 C46 1.58(5) .
C44 C48 1.63(3) .
C44 C48 1.69(3) 2_755
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 C47 1.32(4) .
C48 C50 1.42(5) .
C48 C48 1.61(5) 2_755
C48 C49 1.64(3) .
C48 C44 1.69(3) 2_755
C49 C48 1.64(3) 2_755
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.542(14) .
C53 C54 1.49(2) .
C53 C55 1.522(19) .
C53 H53 1.0000 .
C54 C58 1.55(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C57 1.52(2) .
C55 C56 1.549(19) .
C55 C59 1.674(18) .
C55 C60A 1.86(4) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C60A 1.94(5) .
C62 C59 1.543(14) .
C59 C60A 1.46(4) .
C59 C60B 1.49(2) .
C59 C58 1.561(19) .
C60B H60A 0.9800 .
C60B H60B 0.9800 .
C60B H60C 0.9800 .
C58 H62A 0.9900 .
C58 H62B 0.9900 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
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 -0.008 0.555 0.000 887.0 77.8
2 -0.025 0.055 0.500 887.0 77.8
3 -0.001 0.779 0.500 14.2 -1.6
4 0.499 0.278 0.000 14.2 -1.6
