#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:47:12 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153233 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035735.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_7035735
loop_
_publ_author_name
'Du, Shangchao'
'Yu, Tang-Qing'
'Liao, Wuping'
'Hu, Chunhua'
_publ_section_title
;
 Structure modeling, synthesis and X-ray diffraction determination of an
 extra-large calixarene-based coordination cage and its application in
 drug delivery.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14394
_journal_page_last               14402
_journal_paper_doi               10.1039/c5dt01526j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C1104 H1818 Co24 N162 O282 S24'
_chemical_formula_weight         24056.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   40.533(10)
_cell_length_b                   40.533(10)
_cell_length_c                   64.804(16)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      14.02
_cell_measurement_theta_min      2.18
_cell_volume                     106468(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Isomorphous Replacement/Molecular Modelling'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'searled tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            215476
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        14.267
_diffrn_reflns_theta_max         14.267
_diffrn_reflns_theta_min         1.166
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_description       block
_exptl_crystal_F_000             25728
_exptl_crystal_recrystallization_method 'Solvothermal crystallization'
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.540
_exptl_crystal_size_min          0.450
_platon_squeeze_details
; 
15626 electrons in voids account for 12 (C2H5)3NH+ (58 e-) cations 
and 312 N,N-dimethylacetamide (DMA, C3H7NO, 48 e-) molecules.
;
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7622
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01526j2.cif
_cod_data_source_block           CIAC-114_sq
_cod_depositor_comments          'Adding full bibliography for 7035735.cif.'
_cod_original_cell_volume        106470(60)
_cod_database_code               7035735
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.894
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.24138(6) 0.13862(6) 0.46694(4) 0.1095(10) Uani 1 1 d . U .
Co2 Co 0.28223(8) 0.10630(8) 0.5000 0.1084(14) Uani 1 2 d S TU P
Co3 Co 0.20087(8) 0.17090(8) 0.5000 0.1056(13) Uani 1 2 d S TU P
Co4 Co 0.46718(7) 0.45916(7) 0.22160(4) 0.1405(12) Uani 1 1 d . U .
S1 S 0.20181(13) 0.09044(15) 0.43879(11) 0.1106(18) Uani 1 1 d . U .
S2 S 0.27818(18) 0.0303(2) 0.5000 0.112(2) Uani 1 2 d S TU P
S3 S 0.1262(2) 0.15103(18) 0.5000 0.102(2) Uani 1 2 d DS TU P
S4 S 0.43713(16) 0.42536(16) 0.18257(10) 0.142(2) Uani 1 1 d D U .
O1 O 0.2234(3) 0.1178(3) 0.43923(16) 0.118(4) Uani 1 1 d . U .
O2 O 0.1922(3) 0.0793(3) 0.41859(19) 0.107(4) Uani 1 1 d . U .
O3 O 0.3014(4) 0.0587(4) 0.5000 0.126(6) Uani 1 2 d S TU P
O4 O 0.2958(4) -0.0023(5) 0.5000 0.130(6) Uani 1 2 d S TU P
O5 O 0.1490(3) 0.1779(3) 0.5000 0.088(5) Uani 1 2 d DS TU P
O6 O 0.0920(3) 0.1586(3) 0.5000 0.102(5) Uani 1 2 d DS TU P
O7 O 0.2496(2) 0.09104(19) 0.47716(13) 0.093(3) Uani 1 1 d D U .
O8 O 0.19283(19) 0.13557(19) 0.47772(12) 0.084(3) Uani 1 1 d D U .
O9 O 0.2478(4) 0.1496(4) 0.5000 0.126(6) Uani 1 2 d S TU P
H9O H 0.2595 0.1668 0.5000 0.151 Uiso 1 2 calc R U P
O10 O 0.4384(3) 0.4261(3) 0.20494(16) 0.131(4) Uani 1 1 d D U .
O11 O 0.4153(3) 0.4017(3) 0.17318(19) 0.162(5) Uani 1 1 d D U .
O12 O 0.5062(3) 0.4490(3) 0.20131(14) 0.139(4) Uani 1 1 d D U .
O13 O 0.5000 0.5000 0.2291(3) 0.131(6) Uani 1 4 d S TU P
H13O H 0.5000 0.5000 0.2421 0.157 Uiso 1 4 calc R U P
O14 O 0.2873(2) 0.1420(2) 0.45419(15) 0.111(3) Uani 1 1 d . U .
O15 O 0.3184(2) 0.1183(2) 0.47830(16) 0.111(3) Uani 1 1 d D . .
O16 O 0.4816(3) 0.4218(3) 0.24004(16) 0.141(3) Uani 1 1 d D U .
O17 O 0.5337(3) 0.4287(3) 0.24193(15) 0.141(3) Uani 1 1 d . . .
O18 O 0.8145(3) 0.2347(2) 0.45485(16) 0.122(3) Uani 1 1 d . U .
O19 O 0.7921(3) 0.2072(3) 0.47846(16) 0.122(3) Uani 1 1 d . . .
C1 C 0.2401(3) 0.0603(2) 0.4692(2) 0.142(3) Uani 1 1 d DG U .
C2 C 0.2192(3) 0.0576(2) 0.45226(19) 0.142(3) Uani 1 1 d G . .
C3 C 0.2109(3) 0.0267(3) 0.44458(14) 0.142(3) Uani 1 1 d DG . .
H3 H 0.1967 0.0249 0.4330 0.170 Uiso 1 1 calc R U .
C4 C 0.2236(3) -0.00154(19) 0.45383(15) 0.142(3) Uani 1 1 d DG . .
C5 C 0.2445(3) 0.0012(2) 0.47075(15) 0.142(3) Uani 1 1 d DG . .
H5 H 0.2531 -0.0181 0.4771 0.170 Uiso 1 1 calc R U .
C6 C 0.2527(3) 0.0321(3) 0.47843(15) 0.142(3) Uani 1 1 d G . .
C7 C 0.2156(3) -0.0351(2) 0.44542(18) 0.142(3) Uani 1 1 d D U .
C8 C 0.1953(4) -0.0340(4) 0.42588(19) 0.186(4) Uani 1 1 d D U .
H8A H 0.1910 -0.0566 0.4212 0.279 Uiso 1 1 calc R U .
H8B H 0.1744 -0.0228 0.4286 0.279 Uiso 1 1 calc R U .
H8C H 0.2075 -0.0220 0.4152 0.279 Uiso 1 1 calc R U .
C9 C 0.1973(4) -0.0556(3) 0.4614(2) 0.186(4) Uani 1 1 d D . .
H9A H 0.1923 -0.0774 0.4557 0.279 Uiso 1 1 calc R U .
H9B H 0.2111 -0.0581 0.4737 0.279 Uiso 1 1 calc R U .
H9C H 0.1767 -0.0445 0.4652 0.279 Uiso 1 1 calc R U .
C10 C 0.2475(3) -0.0539(3) 0.4404(2) 0.186(4) Uani 1 1 d D . .
H10A H 0.2419 -0.0757 0.4350 0.279 Uiso 1 1 calc R U .
H10B H 0.2602 -0.0415 0.4301 0.279 Uiso 1 1 calc R U .
H10C H 0.2606 -0.0563 0.4530 0.279 Uiso 1 1 calc R U .
C11 C 0.1634(2) 0.1232(3) 0.4684(2) 0.139(3) Uani 1 1 d DG U .
C12 C 0.16527(19) 0.1026(3) 0.4513(2) 0.139(3) Uani 1 1 d G . .
C13 C 0.1372(2) 0.0862(3) 0.44441(14) 0.139(3) Uani 1 1 d DG . .
H13 H 0.1385 0.0721 0.4327 0.167 Uiso 1 1 calc R U .
C14 C 0.1074(2) 0.0904(2) 0.45462(15) 0.139(3) Uani 1 1 d DG . .
C15 C 0.1056(2) 0.1110(3) 0.47173(15) 0.139(3) Uani 1 1 d DG . .
H15 H 0.0851 0.1139 0.4787 0.167 Uiso 1 1 calc R U .
C16 C 0.1336(3) 0.1274(3) 0.47861(15) 0.139(3) Uani 1 1 d G . .
C17 C 0.0777(2) 0.0704(3) 0.44869(18) 0.139(3) Uani 1 1 d D U .
C18 C 0.0830(3) 0.0503(3) 0.42929(18) 0.167(4) Uani 1 1 d D U .
H18A H 0.0629 0.0378 0.4261 0.251 Uiso 1 1 calc R U .
H18B H 0.0881 0.0651 0.4178 0.251 Uiso 1 1 calc R U .
H18C H 0.1014 0.0350 0.4314 0.251 Uiso 1 1 calc R U .
C19 C 0.0689(3) 0.0460(3) 0.46598(19) 0.167(4) Uani 1 1 d D . .
H19A H 0.0495 0.0331 0.4619 0.251 Uiso 1 1 calc R U .
H19B H 0.0876 0.0311 0.4684 0.251 Uiso 1 1 calc R U .
H19C H 0.0641 0.0582 0.4787 0.251 Uiso 1 1 calc R U .
C20 C 0.0476(3) 0.0923(3) 0.4458(2) 0.167(4) Uani 1 1 d D . .
H20A H 0.0286 0.0787 0.4420 0.251 Uiso 1 1 calc R U .
H20B H 0.0429 0.1039 0.4587 0.251 Uiso 1 1 calc R U .
H20C H 0.0520 0.1084 0.4349 0.251 Uiso 1 1 calc R U .
C21 C 0.5056(4) 0.4314(3) 0.18205(14) 0.161(3) Uani 1 1 d DG U .
C22 C 0.4768(3) 0.4191(3) 0.17333(17) 0.161(3) Uani 1 1 d G . .
C23 C 0.4783(2) 0.3995(3) 0.15577(17) 0.161(3) Uani 1 1 d DG . .
H23 H 0.4586 0.3911 0.1498 0.193 Uiso 1 1 calc R U .
C24 C 0.5087(3) 0.3922(2) 0.14693(13) 0.161(3) Uani 1 1 d DG . .
C25 C 0.5375(2) 0.4044(3) 0.15565(17) 0.161(3) Uani 1 1 d DG . .
H25 H 0.5583 0.3994 0.1496 0.193 Uiso 1 1 calc R U .
C26 C 0.5360(3) 0.4241(3) 0.17321(17) 0.161(3) Uani 1 1 d G . .
C27 C 0.5100(3) 0.3723(3) 0.12723(16) 0.161(3) Uani 1 1 d D U .
C28 C 0.4933(4) 0.3392(3) 0.1297(2) 0.198(4) Uani 1 1 d D U .
H28A H 0.4946 0.3270 0.1166 0.298 Uiso 1 1 calc R U .
H28B H 0.5044 0.3265 0.1405 0.298 Uiso 1 1 calc R U .
H28C H 0.4701 0.3425 0.1334 0.298 Uiso 1 1 calc R U .
C29 C 0.4919(4) 0.3902(4) 0.10993(18) 0.198(4) Uani 1 1 d D . .
H29A H 0.4930 0.3769 0.0973 0.298 Uiso 1 1 calc R U .
H29B H 0.4688 0.3935 0.1138 0.298 Uiso 1 1 calc R U .
H29C H 0.5024 0.4116 0.1075 0.298 Uiso 1 1 calc R U .
C30 C 0.5449(3) 0.3662(4) 0.1200(2) 0.198(4) Uani 1 1 d D . .
H30A H 0.5446 0.3533 0.1072 0.298 Uiso 1 1 calc R U .
H30B H 0.5559 0.3874 0.1175 0.298 Uiso 1 1 calc R U .
H30C H 0.5570 0.3540 0.1307 0.298 Uiso 1 1 calc R U .
C31 C 0.3146(3) 0.1336(3) 0.46186(18) 0.161(3) Uani 1 1 d D U .
C32 C 0.3446(2) 0.1417(3) 0.44999(16) 0.161(3) Uani 1 1 d G . .
C33 C 0.34216(18) 0.1575(3) 0.43101(16) 0.161(3) Uani 1 1 d DG . .
H33 H 0.3211 0.1622 0.4253 0.193 Uiso 1 1 calc R U .
C34 C 0.3706(2) 0.1665(3) 0.42039(13) 0.161(3) Uani 1 1 d DG . .
H34 H 0.3689 0.1773 0.4074 0.193 Uiso 1 1 calc R U .
C35 C 0.40141(19) 0.1597(3) 0.42874(15) 0.161(3) Uani 1 1 d DG U .
C36 C 0.40386(19) 0.1439(3) 0.44772(16) 0.161(3) Uani 1 1 d DG . .
H36 H 0.4249 0.1393 0.4534 0.193 Uiso 1 1 calc R U .
C37 C 0.3755(2) 0.1349(3) 0.45834(14) 0.161(3) Uani 1 1 d DG . .
H37 H 0.3771 0.1241 0.4713 0.193 Uiso 1 1 calc R U .
C38 C 0.4321(2) 0.1720(4) 0.41797(14) 0.239(5) Uani 1 1 d DG U .
C39 C 0.4331(2) 0.1737(4) 0.39656(14) 0.239(5) Uani 1 1 d DG . .
H39 H 0.4147 0.1665 0.3887 0.287 Uiso 1 1 calc R U .
C40 C 0.4610(2) 0.1860(4) 0.38672(12) 0.239(5) Uani 1 1 d DG . .
H40 H 0.4616 0.1872 0.3721 0.287 Uiso 1 1 calc R U .
C41 C 0.4878(2) 0.1966(4) 0.39829(14) 0.239(5) Uani 1 1 d DG . .
C42 C 0.4868(2) 0.1948(4) 0.41971(14) 0.239(5) Uani 1 1 d DG . .
H42 H 0.5052 0.2020 0.4276 0.287 Uiso 1 1 calc R U .
C43 C 0.4590(2) 0.1825(4) 0.42955(12) 0.239(5) Uani 1 1 d DG . .
H43 H 0.4583 0.1813 0.4442 0.287 Uiso 1 1 calc R U .
C44 C 0.51692(18) 0.2123(3) 0.38758(15) 0.201(4) Uani 1 1 d DG U .
C45 C 0.51225(17) 0.2319(3) 0.37019(15) 0.201(4) Uani 1 1 d DG . .
H45 H 0.4911 0.2332 0.3640 0.241 Uiso 1 1 calc R U .
C46 C 0.53855(19) 0.2495(3) 0.36192(15) 0.201(4) Uani 1 1 d DG . .
C47 C 0.56953(18) 0.2475(3) 0.37104(15) 0.201(4) Uani 1 1 d DG . .
H47 H 0.5875 0.2595 0.3654 0.241 Uiso 1 1 calc R U .
C48 C 0.57421(17) 0.2280(3) 0.38842(15) 0.201(4) Uani 1 1 d DG . .
C49 C 0.54791(19) 0.2104(3) 0.39670(14) 0.201(4) Uani 1 1 d DG . .
H49 H 0.5511 0.1971 0.4086 0.241 Uiso 1 1 calc R U .
C50 C 0.5331(3) 0.2711(3) 0.34345(15) 0.239(5) Uani 1 1 d DG U .
C51 C 0.5039(2) 0.2889(3) 0.34144(16) 0.239(5) Uani 1 1 d DG . .
H51 H 0.4868 0.2863 0.3513 0.287 Uiso 1 1 calc R U .
C52 C 0.4998(3) 0.3104(3) 0.32494(17) 0.239(5) Uani 1 1 d DG . .
H52 H 0.4799 0.3225 0.3236 0.287 Uiso 1 1 calc R U .
C53 C 0.5248(3) 0.3141(3) 0.31046(16) 0.239(5) Uani 1 1 d DG U .
C54 C 0.5539(3) 0.2964(3) 0.31247(16) 0.239(5) Uani 1 1 d DG . .
H54 H 0.5710 0.2989 0.3026 0.287 Uiso 1 1 calc R U .
C55 C 0.5581(3) 0.2748(3) 0.32897(17) 0.239(5) Uani 1 1 d DG . .
H55 H 0.5780 0.2627 0.3303 0.287 Uiso 1 1 calc R U .
C56 C 0.5210(2) 0.3384(3) 0.29289(15) 0.183(4) Uani 1 1 d DG U .
C57 C 0.4898(2) 0.3458(3) 0.28524(16) 0.183(4) Uani 1 1 d DG . .
H57 H 0.4710 0.3345 0.2904 0.220 Uiso 1 1 calc R U .
C58 C 0.4861(2) 0.3697(3) 0.27004(16) 0.183(4) Uani 1 1 d DG . .
H58 H 0.4648 0.3747 0.2648 0.220 Uiso 1 1 calc R U .
C59 C 0.5136(3) 0.3862(3) 0.26248(15) 0.183(4) Uani 1 1 d G . .
C60 C 0.5448(2) 0.3788(3) 0.27012(16) 0.183(4) Uani 1 1 d DG . .
H60 H 0.5636 0.3901 0.2650 0.220 Uiso 1 1 calc R U .
C61 C 0.5485(2) 0.3549(3) 0.28533(16) 0.183(4) Uani 1 1 d DG . .
H61 H 0.5698 0.3499 0.2906 0.220 Uiso 1 1 calc R U .
C62 C 0.5093(4) 0.4135(3) 0.24733(17) 0.183(4) Uani 1 1 d D . .
C63 C 0.60692(18) 0.2278(4) 0.39953(14) 0.239(5) Uani 1 1 d DG U .
C64 C 0.6359(2) 0.2293(4) 0.38812(13) 0.239(5) Uani 1 1 d DG . .
H64 H 0.6350 0.2315 0.3735 0.287 Uiso 1 1 calc R U .
C65 C 0.66627(19) 0.2277(4) 0.39804(14) 0.239(5) Uani 1 1 d DG . .
H65 H 0.6861 0.2288 0.3902 0.287 Uiso 1 1 calc R U .
C66 C 0.66763(19) 0.2246(4) 0.41939(14) 0.239(5) Uani 1 1 d DG U .
C67 C 0.6386(2) 0.2231(4) 0.43080(13) 0.239(5) Uani 1 1 d DG . .
H67 H 0.6396 0.2209 0.4454 0.287 Uiso 1 1 calc R U .
C68 C 0.60828(19) 0.2246(4) 0.42088(14) 0.239(5) Uani 1 1 d DG . .
H68 H 0.5885 0.2236 0.4287 0.287 Uiso 1 1 calc R U .
C69 C 0.70079(19) 0.2225(3) 0.43010(15) 0.163(3) Uani 1 1 d DG U .
C70 C 0.7284(2) 0.2372(3) 0.42124(14) 0.163(3) Uani 1 1 d DG . .
H70 H 0.7268 0.2473 0.4080 0.196 Uiso 1 1 calc R U .
C71 C 0.7584(2) 0.2370(3) 0.43168(16) 0.163(3) Uani 1 1 d DG . .
H71 H 0.7772 0.2470 0.4256 0.196 Uiso 1 1 calc R U .
C72 C 0.7607(2) 0.2222(3) 0.45098(16) 0.163(3) Uani 1 1 d G . .
C73 C 0.7331(2) 0.2076(3) 0.45983(14) 0.163(3) Uani 1 1 d DG . .
H73 H 0.7347 0.1975 0.4730 0.196 Uiso 1 1 calc R U .
C74 C 0.7031(2) 0.2078(3) 0.44940(15) 0.163(3) Uani 1 1 d DG . .
H74 H 0.6843 0.1978 0.4555 0.196 Uiso 1 1 calc R U .
C75 C 0.7923(3) 0.2222(3) 0.4624(2) 0.163(3) Uani 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
O14 Co1 O7 92.6(4) . .
O14 Co1 O18 84.5(4) . 3_565
O7 Co1 O18 176.1(4) . 3_565
O14 Co1 O8 175.6(4) . .
O7 Co1 O8 89.4(3) . .
O18 Co1 O8 93.3(4) 3_565 .
O14 Co1 O1 89.9(4) . .
O7 Co1 O1 87.4(4) . .
O18 Co1 O1 90.0(5) 3_565 .
O8 Co1 O1 86.3(4) . .
O14 Co1 O9 105.8(5) . .
O7 Co1 O9 81.8(4) . .
O18 Co1 O9 101.4(5) 3_565 .
O8 Co1 O9 78.4(4) . .
O1 Co1 O9 161.3(5) . .
O14 Co1 Co3 139.4(3) . .
O7 Co1 Co3 105.5(3) . .
O18 Co1 Co3 78.4(3) 3_565 .
O8 Co1 Co3 43.3(2) . .
O1 Co1 Co3 126.3(3) . .
O9 Co1 Co3 44.1(4) . .
O7 Co2 O7 90.8(5) . 12_556
O7 Co2 O3 87.7(4) . .
O7 Co2 O3 87.7(4) 12_556 .
O7 Co2 O15 174.3(4) . 12_556
O7 Co2 O15 92.1(3) 12_556 12_556
O3 Co2 O15 87.4(5) . 12_556
O7 Co2 O15 92.0(3) . .
O7 Co2 O15 174.3(4) 12_556 .
O3 Co2 O15 87.4(5) . .
O15 Co2 O15 84.7(5) 12_556 .
O7 Co2 O9 80.7(4) . .
O7 Co2 O9 80.7(4) 12_556 .
O3 Co2 O9 163.4(7) . .
O15 Co2 O9 104.7(4) 12_556 .
O15 Co2 O9 104.7(4) . .
O8 Co3 O8 89.0(4) 12_556 .
O8 Co3 O19 92.9(4) 12_556 10_566
O8 Co3 O19 177.1(4) . 10_566
O8 Co3 O19 177.1(4) 12_556 3_565
O8 Co3 O19 92.9(4) . 3_565
O19 Co3 O19 85.1(6) 10_566 3_565
O8 Co3 O9 81.8(4) 12_556 .
O8 Co3 O9 81.8(4) . .
O19 Co3 O9 100.7(4) 10_566 .
O19 Co3 O9 100.7(4) 3_565 .
O8 Co3 O5 86.3(3) 12_556 .
O8 Co3 O5 86.3(3) . .
O19 Co3 O5 91.6(4) 10_566 .
O19 Co3 O5 91.6(4) 3_565 .
O9 Co3 O5 163.3(5) . .
O8 Co3 Co1 106.5(2) 12_556 .
O8 Co3 Co1 44.2(2) . .
O19 Co3 Co1 137.0(3) 10_566 .
O19 Co3 Co1 76.4(3) 3_565 .
O9 Co3 Co1 47.27(11) . .
O5 Co3 Co1 126.91(17) . .
O16 Co4 O12 173.8(5) . 3_565
O16 Co4 O17 86.9(4) . 3_565
O12 Co4 O17 92.4(4) 3_565 3_565
O16 Co4 O10 89.2(4) . .
O12 Co4 O10 84.7(4) 3_565 .
O17 Co4 O10 89.9(4) 3_565 .
O16 Co4 O12 90.3(4) . .
O12 Co4 O12 90.2(5) 3_565 .
O17 Co4 O12 176.7(5) 3_565 .
O10 Co4 O12 88.3(4) . .
O16 Co4 O13 105.1(5) . .
O12 Co4 O13 81.0(5) 3_565 .
O17 Co4 O13 102.2(5) 3_565 .
O10 Co4 O13 161.6(6) . .
O12 Co4 O13 80.2(5) . .
O1 S1 O2 115.6(8) . .
O1 S1 C2 109.8(7) . .
O2 S1 C2 109.0(7) . .
O1 S1 C12 107.0(7) . .
O2 S1 C12 106.3(7) . .
C2 S1 C12 108.9(6) . .
O3 S2 O4 112.4(10) . .
O3 S2 C6 110.0(10) . 12_556
O4 S2 C6 108.6(11) . 12_556
O3 S2 C6 110.0(6) . .
O4 S2 C6 108.6(7) . .
C6 S2 C6 107.0(12) 12_556 .
O6 S3 O5 117.8(9) . .
O6 S3 C16 107.0(11) . 12_556
O5 S3 C16 108.2(11) . 12_556
O6 S3 C16 107.0(6) . .
O5 S3 C16 108.2(6) . .
C16 S3 C16 108.3(13) 12_556 .
O11 S4 O10 117.2(9) . .
O11 S4 C22 109.0(8) . .
O10 S4 C22 108.4(8) . .
O11 S4 C26 105.3(8) . 3_565
O10 S4 C26 109.7(11) . 3_565
C22 S4 C26 106.8(13) . 3_565
S1 O1 Co1 123.0(8) . .
S2 O3 Co2 118.9(10) . .
S3 O5 Co3 122.7(9) . .
C1 O7 Co1 131.7(8) . .
C1 O7 Co2 134.6(8) . .
Co1 O7 Co2 93.1(3) . .
C11 O8 Co3 132.3(8) . .
C11 O8 Co1 131.7(8) . .
Co3 O8 Co1 92.5(3) . .
Co3 O9 Co1 88.6(4) . .
Co3 O9 Co1 88.6(4) . 12_556
Co1 O9 Co1 152.9(7) . 12_556
Co3 O9 Co2 152.8(8) . .
Co1 O9 Co2 85.1(4) . .
Co1 O9 Co2 85.1(4) 12_556 .
Co3 O9 H9O 99.8 . .
Co1 O9 H9O 103.5 . .
Co1 O9 H9O 103.5 12_556 .
Co2 O9 H9O 107.4 . .
S4 O10 Co4 123.5(8) . .
C21 O12 Co4 138.0(10) . 2_655
C21 O12 Co4 128.9(10) . .
Co4 O12 Co4 92.5(4) 2_655 .
Co4 O13 Co4 154.1(10) . 4_665
Co4 O13 Co4 87.1(2) . 2_655
Co4 O13 Co4 87.1(2) 4_665 2_655
Co4 O13 Co4 87.1(2) . 3_565
Co4 O13 Co4 87.1(2) 4_665 3_565
Co4 O13 Co4 154.1(10) 2_655 3_565
Co4 O13 H13O 103.0 . .
Co4 O13 H13O 103.0 4_665 .
Co4 O13 H13O 103.0 2_655 .
Co4 O13 H13O 103.0 3_565 .
C31 O14 Co1 128.6(9) . .
C31 O15 Co2 127.4(9) . .
C62 O16 Co4 132.8(10) . .
C62 O17 Co4 132.9(9) . 2_655
C75 O18 Co1 128.3(10) . 2_655
C75 O19 Co3 130.2(10) . 2_655
C2 C1 C6 120.0 . .
C2 C1 O7 121.9(10) . .
C6 C1 O7 118.1(10) . .
C1 C2 C3 120.0 . .
C1 C2 S1 125.6(8) . .
C3 C2 S1 114.4(8) . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C7 120.7(5) . .
C5 C4 C7 119.3(5) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 S2 113.1(8) . .
C1 C6 S2 126.9(8) . .
C4 C7 C8 113.3(7) . .
C4 C7 C9 110.6(7) . .
C8 C7 C9 108.7(7) . .
C4 C7 C10 110.3(7) . .
C8 C7 C10 107.2(7) . .
C9 C7 C10 106.4(7) . .
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 . .
C12 C11 C16 120.0 . .
C12 C11 O8 120.3(10) . .
C16 C11 O8 118.8(10) . .
C11 C12 C13 120.0 . .
C11 C12 S1 125.5(8) . .
C13 C12 S1 114.0(8) . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C17 120.6(5) . .
C15 C14 C17 119.1(5) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 S3 112.6(8) . .
C11 C16 S3 127.4(8) . .
C14 C17 C18 112.9(7) . .
C14 C17 C20 111.1(7) . .
C18 C17 C20 109.1(7) . .
C14 C17 C19 110.3(7) . .
C18 C17 C19 106.9(7) . .
C20 C17 C19 106.3(7) . .
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 . .
C22 C21 C26 120.0 . .
C22 C21 O12 123.0(12) . .
C26 C21 O12 116.7(12) . .
C23 C22 C21 120.0 . .
C23 C22 S4 114.1(9) . .
C21 C22 S4 125.9(9) . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C27 120.4(5) . .
C23 C24 C27 119.5(5) . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 S4 114.4(9) . 2_655
C21 C26 S4 125.6(9) . 2_655
C24 C27 C28 111.7(7) . .
C24 C27 C30 112.3(7) . .
C28 C27 C30 107.8(7) . .
C24 C27 C29 110.7(7) . .
C28 C27 C29 106.6(7) . .
C30 C27 C29 107.5(7) . .
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 . .
O15 C31 O14 125.5(11) . .
O15 C31 C32 117.1(10) . .
O14 C31 C32 117.3(9) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.3(5) . .
C37 C32 C31 119.6(5) . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 C38 119.7(5) . .
C36 C35 C38 120.1(4) . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
C43 C38 C39 120.0 . .
C43 C38 C35 119.8(5) . .
C39 C38 C35 120.2(4) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 C44 120.2(5) . .
C40 C41 C44 119.6(4) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
C45 C44 C49 120.0 . .
C45 C44 C41 120.5(4) . .
C49 C44 C41 119.1(4) . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 C50 120.4(4) . .
C45 C46 C50 119.6(4) . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 C63 120.7(4) . .
C49 C48 C63 119.2(4) . .
C48 C49 C44 120.0 . .
C48 C49 H49 120.0 . .
C44 C49 H49 120.0 . .
C51 C50 C55 120.0 . .
C51 C50 C46 120.2(5) . .
C55 C50 C46 119.6(4) . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 C56 119.7(4) . .
C52 C53 C56 120.3(4) . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C54 C55 C50 120.0 . .
C54 C55 H55 120.0 . .
C50 C55 H55 120.0 . .
C57 C56 C61 120.0 . .
C57 C56 C53 120.1(4) . .
C61 C56 C53 119.7(5) . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 C62 119.7(5) . .
C60 C59 C62 120.2(5) . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C56 120.0 . .
C60 C61 H61 120.0 . .
C56 C61 H61 120.0 . .
O17 C62 O16 118.7(12) . .
O17 C62 C59 118.0(10) . .
O16 C62 C59 123.3(11) . .
C64 C63 C68 120.0 . .
C64 C63 C48 119.3(4) . .
C68 C63 C48 120.7(4) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 C69 120.2(4) . .
C65 C66 C69 119.8(4) . .
C66 C67 C68 120.0 . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 H68 120.0 . .
C63 C68 H68 120.0 . .
C70 C69 C74 120.0 . .
C70 C69 C66 120.1(5) . .
C74 C69 C66 119.8(4) . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C70 C71 C72 120.0 . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 C75 120.6(6) . .
C73 C72 C75 119.4(6) . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C69 120.0 . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
O18 C75 O19 126.4(13) . .
O18 C75 C72 118.1(12) . .
O19 C75 C72 115.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O14 2.040(10) .
Co1 O7 2.067(8) .
Co1 O18 2.072(11) 3_565
Co1 O8 2.092(8) .
Co1 O1 2.114(12) .
Co1 O9 2.204(4) .
Co1 Co3 3.000(3) .
Co2 O7 2.078(9) .
Co2 O7 2.078(9) 12_556
Co2 O3 2.080(17) .
Co2 O15 2.088(10) 12_556
Co2 O15 2.088(10) .
Co2 O9 2.243(15) .
Co3 O8 2.059(9) 12_556
Co3 O8 2.060(9) .
Co3 O19 2.064(10) 10_566
Co3 O19 2.064(10) 3_565
Co3 O9 2.090(15) .
Co3 O5 2.121(13) .
Co4 O16 2.016(12) .
Co4 O12 2.060(10) 3_565
Co4 O17 2.062(12) 3_565
Co4 O10 2.080(11) .
Co4 O12 2.097(11) .
Co4 O13 2.179(5) .
S1 O1 1.412(12) .
S1 O2 1.439(10) .
S1 C2 1.739(10) .
S1 C12 1.759(10) .
S2 O3 1.486(17) .
S2 O4 1.500(16) .
S2 C6 1.739(15) 12_556
S2 C6 1.739(10) .
S3 O6 1.422(9) .
S3 O5 1.427(9) .
S3 C16 1.710(14) 12_556
S3 C16 1.710(9) .
S4 O11 1.439(8) .
S4 O10 1.451(8) .
S4 C22 1.733(12) .
S4 C26 1.76(3) 3_565
O7 C1 1.402(8) .
O8 C11 1.426(8) .
O9 Co1 2.204(4) 12_556
O9 H9O 0.8401 .
O12 C21 1.438(8) .
O12 Co4 2.060(10) 2_655
O13 Co4 2.179(5) 4_665
O13 Co4 2.179(5) 2_655
O13 Co4 2.179(5) 3_565
O13 H13O 0.8401 .
O14 C31 1.260(14) .
O15 C31 1.243(9) .
O16 C62 1.264(9) .
O17 C62 1.219(16) .
O17 Co4 2.062(12) 2_655
O18 C75 1.145(16) .
O18 Co1 2.072(11) 2_655
O19 C75 1.207(15) .
O19 Co3 2.064(10) 2_655
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C7 1.499(6) .
C5 C6 1.3900 .
C5 H5 0.9500 .
C7 C8 1.510(8) .
C7 C9 1.524(9) .
C7 C10 1.532(9) .
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 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 C17 1.501(6) .
C15 C16 1.3900 .
C15 H15 0.9500 .
C17 C18 1.515(8) .
C17 C20 1.519(9) .
C17 C19 1.537(9) .
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 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C27 1.510(6) .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 S4 1.762(11) 2_655
C27 C28 1.512(9) .
C27 C30 1.513(8) .
C27 C29 1.522(9) .
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 C32 1.477(8) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 C38 1.509(5) .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C43 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 C44 1.510(5) .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 C50 1.500(5) .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 C63 1.509(5) .
C49 H49 0.9500 .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 C54 1.3900 .
C53 C56 1.513(4) .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 C61 1.3900 .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 H58 0.9500 .
C59 C60 1.3900 .
C59 C62 1.488(8) .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 H61 0.9500 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 C69 1.515(4) .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C69 C74 1.3900 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 C75 1.476(8) .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 H74 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 -0.002 -0.010 -0.002 83689 15102 ' '
2 0.000 0.000 0.500 903 262 ' '
3 0.500 0.500 0.000 903 262 ' '
