#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:48:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229956.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_7229956
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: high dimensional coordination networks based on
 methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the
 1,3-alternate conformation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1130
_journal_paper_doi               10.1039/C7CE02105D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C78 H84 Co2 N6 O9 S8, 3(C H4 O), H2 O'
_chemical_formula_sum            'C81 H98 Co2 N6 O13 S8'
_chemical_formula_weight         1737.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-10 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4001(12)
_cell_length_b                   45.643(3)
_cell_length_c                   19.8706(10)
_cell_measurement_reflns_used    26000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     18716.4(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0760
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26484
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.143
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         1.064
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         26484
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1340P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2683
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9207
_reflns_number_total             26484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02105d1.cif
_cod_data_source_block           e3433a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229954--7229959.cif.
;
_cod_original_cell_volume        18716.5(18)
_cod_database_code               7229956
_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   0.965
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.18720(4) 0.46380(2) 0.13146(4) 0.0401(2) Uani 1 1 d . . .
Co2 Co 0.61623(6) 0.70670(2) 0.58776(6) 0.0846(4) Uani 1 1 d . . .
S1 S 0.30837(6) 0.58173(3) 0.10790(8) 0.0358(3) Uani 1 1 d . . .
C1 C 0.3546(2) 0.59947(11) 0.2020(3) 0.0350(12) Uani 1 1 d . . .
C2 C 0.3959(2) 0.58402(10) 0.2736(3) 0.0327(11) Uani 1 1 d . . .
C3 C 0.4318(2) 0.60092(11) 0.3423(3) 0.0345(12) Uani 1 1 d . . .
C4 C 0.4252(3) 0.63072(11) 0.3408(3) 0.0393(13) Uani 1 1 d . . .
H4 H 0.4513 0.6414 0.3886 0.047 Uiso 1 1 calc R U .
C5 C 0.3808(2) 0.64620(11) 0.2707(3) 0.0351(12) Uani 1 1 d . . .
C6 C 0.3467(3) 0.62947(11) 0.2021(3) 0.0377(12) Uani 1 1 d . . .
H6 H 0.3168 0.6390 0.1534 0.045 Uiso 1 1 calc R U .
S2 S 0.40320(6) 0.54534(3) 0.27565(8) 0.0384(3) Uani 1 1 d . . .
C7 C 0.3237(3) 0.53520(11) 0.2532(3) 0.0407(13) Uani 1 1 d . . .
H7A H 0.3195 0.5404 0.2986 0.049 Uiso 1 1 calc R U .
H7B H 0.2905 0.5463 0.2060 0.049 Uiso 1 1 calc R U .
C8 C 0.3124(3) 0.50263(12) 0.2369(4) 0.0446(14) Uani 1 1 d . . .
O1 O 0.3604(2) 0.48678(9) 0.2644(3) 0.0762(15) Uani 1 1 d . . .
O2 O 0.25337(19) 0.49540(8) 0.1984(2) 0.0516(10) Uani 1 1 d . . .
C9 C 0.3751(3) 0.67893(13) 0.2700(4) 0.0493(15) Uani 1 1 d . . .
C10 C 0.3998(6) 0.69214(18) 0.2217(7) 0.131(4) Uani 1 1 d . . .
H10A H 0.4455 0.6868 0.2455 0.197 Uiso 1 1 calc R U .
H10B H 0.3957 0.7135 0.2212 0.197 Uiso 1 1 calc R U .
H10C H 0.3744 0.6847 0.1671 0.197 Uiso 1 1 calc R U .
C11 C 0.3026(5) 0.68765(19) 0.2230(7) 0.153(5) Uani 1 1 d . . .
H11A H 0.2794 0.6765 0.1732 0.230 Uiso 1 1 calc R U .
H11B H 0.2985 0.7086 0.2109 0.230 Uiso 1 1 calc R U .
H11C H 0.2840 0.6833 0.2550 0.230 Uiso 1 1 calc R U .
C12 C 0.4063(6) 0.69297(17) 0.3492(5) 0.130(4) Uani 1 1 d . . .
H12A H 0.3982 0.6812 0.3843 0.195 Uiso 1 1 calc R U .
H12B H 0.3882 0.7126 0.3438 0.195 Uiso 1 1 calc R U .
H12C H 0.4531 0.6944 0.3721 0.195 Uiso 1 1 calc R U .
S3 S 0.48364(7) 0.58448(3) 0.43738(8) 0.0389(3) Uani 1 1 d . . .
C13 C 0.5440(2) 0.56697(11) 0.4275(3) 0.0344(12) Uani 1 1 d . . .
C14 C 0.5871(2) 0.58244(11) 0.4140(3) 0.0358(12) Uani 1 1 d . . .
C15 C 0.6329(2) 0.56591(11) 0.4071(3) 0.0345(12) Uani 1 1 d . . .
C16 C 0.6369(2) 0.53574(11) 0.4192(3) 0.0371(12) Uani 1 1 d . . .
H16 H 0.6686 0.5251 0.4155 0.044 Uiso 1 1 calc R U .
C17 C 0.5963(2) 0.52046(11) 0.4366(3) 0.0358(12) Uani 1 1 d . . .
C18 C 0.5503(3) 0.53667(11) 0.4388(3) 0.0374(12) Uani 1 1 d . . .
H18 H 0.5209 0.5268 0.4485 0.045 Uiso 1 1 calc R U .
S4 S 0.58286(7) 0.62124(3) 0.40748(8) 0.0415(3) Uani 1 1 d . . .
C19 C 0.6590(3) 0.63071(14) 0.4959(4) 0.0586(17) Uani 1 1 d . . .
H19A H 0.6639 0.6198 0.5419 0.070 Uiso 1 1 calc R U .
H19B H 0.6950 0.6249 0.4893 0.070 Uiso 1 1 calc R U .
C20 C 0.6628(3) 0.66302(15) 0.5119(4) 0.0646(19) Uani 1 1 d . . .
O3 O 0.6215(2) 0.67369(11) 0.5243(3) 0.0831(16) Uani 1 1 d . . .
O4 O 0.7074(4) 0.67662(14) 0.5178(6) 0.155(3) Uani 1 1 d . . .
C21 C 0.6010(3) 0.48770(12) 0.4477(4) 0.0520(15) Uani 1 1 d . . .
C22 C 0.5377(6) 0.4746(2) 0.3923(9) 0.204(8) Uani 1 1 d . . .
H22A H 0.5255 0.4787 0.3375 0.306 Uiso 1 1 calc R U .
H22B H 0.5053 0.4831 0.4013 0.306 Uiso 1 1 calc R U .
H22C H 0.5400 0.4534 0.4008 0.306 Uiso 1 1 calc R U .
C23 C 0.6489(5) 0.47295(16) 0.4369(6) 0.107(3) Uani 1 1 d . . .
H23A H 0.6512 0.4522 0.4508 0.161 Uiso 1 1 calc R U .
H23B H 0.6915 0.4821 0.4713 0.161 Uiso 1 1 calc R U .
H23C H 0.6362 0.4747 0.3812 0.161 Uiso 1 1 calc R U .
C24 C 0.6204(7) 0.4816(2) 0.5356(7) 0.160(6) Uani 1 1 d . . .
H24A H 0.5902 0.4918 0.5458 0.240 Uiso 1 1 calc R U .
H24B H 0.6645 0.4888 0.5726 0.240 Uiso 1 1 calc R U .
H24C H 0.6187 0.4605 0.5432 0.240 Uiso 1 1 calc R U .
S5 S 0.5000 0.91991(4) 0.7500 0.0477(5) Uani 1 2 d S T P
C25 C 0.5532(2) 0.89577(11) 0.7414(3) 0.0350(12) Uani 1 1 d . . .
C26 C 0.5336(2) 0.87754(11) 0.6764(3) 0.0367(12) Uani 1 1 d . . .
C27 C 0.5800(3) 0.86002(13) 0.6756(3) 0.0412(13) Uani 1 1 d . . .
C28 C 0.6453(3) 0.86264(12) 0.7351(3) 0.0424(13) Uani 1 1 d . . .
H28 H 0.6765 0.8511 0.7324 0.051 Uiso 1 1 calc R U .
C29 C 0.6656(3) 0.88204(12) 0.7991(3) 0.0420(13) Uani 1 1 d . . .
C30 C 0.6188(3) 0.89747(12) 0.8015(3) 0.0430(14) Uani 1 1 d . . .
H30 H 0.6313 0.9099 0.8458 0.052 Uiso 1 1 calc R U .
S6 S 0.45006(7) 0.87662(4) 0.59821(9) 0.0503(4) Uani 1 1 d . . .
C31 C 0.4535(3) 0.89677(17) 0.5252(4) 0.070(2) Uani 1 1 d . . .
H31A H 0.4854 0.9128 0.5507 0.084 Uiso 1 1 calc R U .
H31B H 0.4676 0.8839 0.4972 0.084 Uiso 1 1 calc R U .
C32 C 0.3875(3) 0.90940(15) 0.4662(4) 0.0576(17) Uani 1 1 d . . .
O5 O 0.38726(17) 0.93472(9) 0.4420(2) 0.0478(10) Uani 1 1 d . . .
O6 O 0.3394(2) 0.89490(11) 0.4480(4) 0.100(2) Uani 1 1 d . . .
C33 C 0.7376(3) 0.88365(15) 0.8655(4) 0.0556(17) Uani 1 1 d . . .
C34 C 0.7623(5) 0.8524(2) 0.8952(7) 0.196(7) Uani 1 1 d . . .
H34A H 0.7491 0.8396 0.8496 0.293 Uiso 1 1 calc R U .
H34B H 0.7437 0.8452 0.9253 0.293 Uiso 1 1 calc R U .
H34C H 0.8096 0.8526 0.9297 0.293 Uiso 1 1 calc R U .
C35 C 0.7725(5) 0.8966(4) 0.8310(7) 0.204(8) Uani 1 1 d . . .
H35A H 0.7663 0.9178 0.8269 0.306 Uiso 1 1 calc R U .
H35B H 0.7555 0.8883 0.7778 0.306 Uiso 1 1 calc R U .
H35C H 0.8188 0.8921 0.8651 0.306 Uiso 1 1 calc R U .
C36 C 0.7491(4) 0.8982(3) 0.9376(5) 0.170(6) Uani 1 1 d . . .
H36A H 0.7958 0.8996 0.9764 0.255 Uiso 1 1 calc R U .
H36B H 0.7288 0.8868 0.9605 0.255 Uiso 1 1 calc R U .
H36C H 0.7302 0.9179 0.9243 0.255 Uiso 1 1 calc R U .
S7 S 0.56077(7) 0.83486(3) 0.59810(8) 0.0470(4) Uani 1 1 d . . .
C37 C 0.5096(3) 0.80900(12) 0.6056(3) 0.0418(13) Uani 1 1 d . . .
C38 C 0.5301(3) 0.79170(11) 0.6725(3) 0.0394(13) Uani 1 1 d . . .
C39 C 0.4834(3) 0.77207(11) 0.6700(3) 0.0422(14) Uani 1 1 d . . .
C40 C 0.4228(3) 0.76963(13) 0.6029(3) 0.0482(15) Uani 1 1 d . . .
H40 H 0.3925 0.7566 0.6034 0.058 Uiso 1 1 calc R U .
C41 C 0.4037(3) 0.78562(13) 0.5336(3) 0.0467(14) Uani 1 1 d . . .
C42 C 0.4479(3) 0.80566(13) 0.5379(3) 0.0453(14) Uani 1 1 d . . .
H42 H 0.4357 0.8176 0.4929 0.054 Uiso 1 1 calc R U .
S8 S 0.60811(9) 0.79410(4) 0.75854(9) 0.0604(5) Uani 1 1 d D . .
C43 C 0.6556(5) 0.7857(2) 0.7204(8) 0.0604(5) Uani 1 1 d D . .
H43A H 0.6396 0.7968 0.6706 0.087 Uiso 1 1 calc R U .
H43B H 0.7006 0.7920 0.7589 0.087 Uiso 1 1 calc R U .
C44 C 0.6558(3) 0.75122(17) 0.7021(5) 0.0604(5) Uani 1 1 d D . .
O7 O 0.6090(2) 0.73925(11) 0.6534(3) 0.0604(5) Uani 1 1 d D . .
O8 O 0.7181(2) 0.75160(11) 0.7354(3) 0.0604(5) Uani 1 1 d D . .
C45 C 0.3370(3) 0.78204(18) 0.4606(4) 0.070(2) Uani 1 1 d . . .
C46 C 0.3311(4) 0.7943(3) 0.3878(4) 0.135(5) Uani 1 1 d . . .
H46A H 0.2922 0.7863 0.3407 0.202 Uiso 1 1 calc R U .
H46B H 0.3694 0.7890 0.3866 0.202 Uiso 1 1 calc R U .
H46C H 0.3276 0.8157 0.3881 0.202 Uiso 1 1 calc R U .
C47 C 0.2870(4) 0.7916(3) 0.4756(6) 0.148(5) Uani 1 1 d . . .
H47A H 0.2941 0.8123 0.4918 0.222 Uiso 1 1 calc R U .
H47B H 0.2894 0.7797 0.5180 0.222 Uiso 1 1 calc R U .
H47C H 0.2441 0.7894 0.4269 0.222 Uiso 1 1 calc R U .
C48 C 0.3220(5) 0.7480(2) 0.4431(6) 0.154(5) Uani 1 1 d . . .
H48A H 0.2888 0.7451 0.3867 0.232 Uiso 1 1 calc R U .
H48B H 0.3065 0.7402 0.4759 0.232 Uiso 1 1 calc R U .
H48C H 0.3617 0.7377 0.4559 0.232 Uiso 1 1 calc R U .
S9 S 0.5000 0.74859(4) 0.7500 0.0545(6) Uani 1 2 d S T P
N1 N 0.1995(2) 0.44262(10) 0.2361(3) 0.0474(12) Uani 1 1 d . . .
C49 C 0.2547(3) 0.44606(14) 0.3076(3) 0.0557(16) Uani 1 1 d . . .
H49 H 0.2881 0.4577 0.3104 0.067 Uiso 1 1 calc R U .
C50 C 0.2654(4) 0.43391(17) 0.3759(4) 0.069(2) Uani 1 1 d . . .
H50 H 0.3054 0.4366 0.4249 0.083 Uiso 1 1 calc R U .
C51 C 0.2164(4) 0.41745(17) 0.3722(5) 0.075(2) Uani 1 1 d . . .
H51 H 0.2218 0.4091 0.4192 0.090 Uiso 1 1 calc R U .
C52 C 0.1578(4) 0.41303(16) 0.2977(4) 0.0691(19) Uani 1 1 d . . .
H52 H 0.1235 0.4015 0.2929 0.083 Uiso 1 1 calc R U .
C53 C 0.1535(3) 0.42618(15) 0.2337(4) 0.0604(18) Uani 1 1 d . . .
H53 H 0.1146 0.4234 0.1834 0.072 Uiso 1 1 calc R U .
N2 N 0.1142(2) 0.49158(11) 0.1322(3) 0.0505(12) Uani 1 1 d . . .
C54 C 0.1282(4) 0.51716(17) 0.1659(4) 0.080(2) Uani 1 1 d . . .
H54 H 0.1719 0.5236 0.1925 0.096 Uiso 1 1 calc R U .
C55 C 0.0832(5) 0.5355(2) 0.1655(5) 0.099(3) Uani 1 1 d . . .
H55 H 0.0963 0.5543 0.1894 0.119 Uiso 1 1 calc R U .
C56 C 0.0207(5) 0.5272(2) 0.1315(5) 0.110(4) Uani 1 1 d . . .
H56 H -0.0104 0.5395 0.1322 0.132 Uiso 1 1 calc R U .
C57 C 0.0044(4) 0.5003(3) 0.0963(6) 0.120(4) Uani 1 1 d . . .
H57 H -0.0386 0.4931 0.0721 0.144 Uiso 1 1 calc R U .
C58 C 0.0539(4) 0.48312(19) 0.0967(5) 0.092(3) Uani 1 1 d . . .
H58 H 0.0423 0.4648 0.0699 0.110 Uiso 1 1 calc R U .
N3 N 0.1735(2) 0.48470(10) 0.0244(3) 0.0411(11) Uani 1 1 d . . .
C59 C 0.1806(3) 0.51344(13) 0.0209(3) 0.0476(14) Uani 1 1 d . . .
H59 H 0.1920 0.5249 0.0665 0.057 Uiso 1 1 calc R U .
C60 C 0.1725(3) 0.52733(14) -0.0442(4) 0.0590(17) Uani 1 1 d . . .
H60 H 0.1777 0.5480 -0.0440 0.071 Uiso 1 1 calc R U .
C61 C 0.1565(3) 0.51102(17) -0.1104(4) 0.068(2) Uani 1 1 d . . .
H61 H 0.1499 0.5201 -0.1572 0.082 Uiso 1 1 calc R U .
C62 C 0.1503(3) 0.48110(16) -0.1071(4) 0.0660(19) Uani 1 1 d . . .
H62 H 0.1402 0.4692 -0.1515 0.079 Uiso 1 1 calc R U .
C63 C 0.1587(3) 0.46869(13) -0.0397(4) 0.0554(17) Uani 1 1 d . . .
H63 H 0.1540 0.4481 -0.0382 0.066 Uiso 1 1 calc R U .
N4 N 0.6642(4) 0.67915(15) 0.6931(4) 0.092(2) Uani 1 1 d . . .
C64 C 0.7051(6) 0.6594(2) 0.7082(6) 0.151(6) Uani 1 1 d . . .
H64 H 0.7186 0.6568 0.6717 0.181 Uiso 1 1 calc R U .
C65 C 0.7327(6) 0.6408(2) 0.7755(7) 0.130(4) Uani 1 1 d . . .
H65 H 0.7678 0.6282 0.7873 0.157 Uiso 1 1 calc R U .
C66 C 0.7066(7) 0.6412(2) 0.8257(8) 0.143(4) Uani 1 1 d . . .
H66 H 0.7221 0.6277 0.8685 0.172 Uiso 1 1 calc R U .
C67 C 0.6611(6) 0.6603(3) 0.8122(7) 0.136(4) Uani 1 1 d . . .
H67 H 0.6437 0.6621 0.8448 0.163 Uiso 1 1 calc R U .
C68 C 0.6398(5) 0.6790(2) 0.7398(7) 0.123(4) Uani 1 1 d . . .
H68 H 0.6051 0.6921 0.7254 0.148 Uiso 1 1 calc R U .
N5 N 0.5277(3) 0.68762(14) 0.5674(3) 0.0784(19) Uani 1 1 d . . .
C69 C 0.4862(5) 0.7023(2) 0.5821(6) 0.108(3) Uani 1 1 d . . .
H69 H 0.4901 0.7230 0.5884 0.129 Uiso 1 1 calc R U .
C70 C 0.4378(6) 0.6880(2) 0.5881(6) 0.121(4) Uani 1 1 d . . .
H70 H 0.4117 0.6984 0.6021 0.145 Uiso 1 1 calc R U .
C71 C 0.4298(5) 0.6593(2) 0.5737(5) 0.101(3) Uani 1 1 d . . .
H71 H 0.3972 0.6493 0.5769 0.121 Uiso 1 1 calc R U .
C72 C 0.4672(4) 0.64444(18) 0.5544(4) 0.081(2) Uani 1 1 d . . .
H72 H 0.4605 0.6241 0.5429 0.097 Uiso 1 1 calc R U .
C73 C 0.5155(4) 0.65913(18) 0.5517(4) 0.082(2) Uani 1 1 d . . .
H73 H 0.5414 0.6484 0.5378 0.098 Uiso 1 1 calc R U .
N6 N 0.5723(3) 0.73431(13) 0.4876(4) 0.0734(17) Uani 1 1 d . . .
C74 C 0.5327(5) 0.7573(2) 0.4790(5) 0.119(4) Uani 1 1 d . . .
H74 H 0.5239 0.7602 0.5197 0.142 Uiso 1 1 calc R U .
C75 C 0.5046(5) 0.7765(2) 0.4154(6) 0.110(3) Uani 1 1 d . . .
H75 H 0.4762 0.7915 0.4118 0.132 Uiso 1 1 calc R U .
C76 C 0.5188(6) 0.7733(2) 0.3578(6) 0.119(4) Uani 1 1 d . . .
H76 H 0.5010 0.7864 0.3139 0.143 Uiso 1 1 calc R U .
C77 C 0.5583(6) 0.7514(2) 0.3639(7) 0.138(5) Uani 1 1 d . . .
H77 H 0.5704 0.7490 0.3261 0.165 Uiso 1 1 calc R U .
C78 C 0.5800(5) 0.7329(2) 0.4269(6) 0.106(3) Uani 1 1 d . . .
H78 H 0.6042 0.7166 0.4271 0.127 Uiso 1 1 calc R U .
O9 O 0.25291(19) 0.43516(9) 0.1268(2) 0.0538(10) Uani 1 1 d . . .
O10 O 0.7197(5) 0.7238(2) 0.6244(7) 0.243(6) Uani 1 1 d . . .
C79 C 0.4028(4) 0.41699(18) 0.3400(5) 0.098(3) Uani 1 1 d D . .
H79A H 0.4427 0.4065 0.3544 0.147 Uiso 1 1 calc R U .
H79B H 0.3720 0.4034 0.3407 0.147 Uiso 1 1 calc R U .
H79C H 0.4129 0.4328 0.3782 0.147 Uiso 1 1 calc R U .
O11 O 0.3738(3) 0.42951(10) 0.2593(3) 0.0818(15) Uani 1 1 d D . .
H11 H 0.3808 0.4476 0.2628 0.123 Uiso 1 1 calc R U .
C80 C 0.8355(6) 0.6824(3) 0.4979(9) 0.214(8) Uani 1 1 d D . .
H80A H 0.8033 0.6982 0.4751 0.321 Uiso 1 1 calc R U .
H80B H 0.8541 0.6795 0.4652 0.321 Uiso 1 1 calc R U .
H80C H 0.8700 0.6877 0.5521 0.321 Uiso 1 1 calc R U .
O12 O 0.8044(6) 0.6554(3) 0.4999(8) 0.210(5) Uani 1 1 d D . .
H12 H 0.8045 0.6548 0.5422 0.316 Uiso 1 1 calc R U .
C81 C 0.8659(9) 0.5970(4) 0.4530(9) 0.250(5) Uani 1 1 d D . .
H81A H 0.8644 0.6154 0.4266 0.375 Uiso 1 1 calc R U .
H81B H 0.8250 0.5865 0.4204 0.375 Uiso 1 1 calc R U .
H81C H 0.9018 0.5849 0.4599 0.375 Uiso 1 1 calc R U .
O13 O 0.8757(7) 0.6034(3) 0.5300(7) 0.250(5) Uani 1 1 d D . .
H13 H 0.8951 0.6195 0.5467 0.375 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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 Co1 O5 174.41(17) . 4_545
O2 Co1 O9 96.37(16) . .
O5 Co1 O9 88.49(16) 4_545 .
O2 Co1 N1 91.94(17) . .
O5 Co1 N1 90.57(17) 4_545 .
O9 Co1 N1 92.64(17) . .
O2 Co1 N3 89.02(16) . .
O5 Co1 N3 88.46(16) 4_545 .
O9 Co1 N3 87.30(16) . .
N1 Co1 N3 179.04(19) . .
O2 Co1 N2 87.15(18) . .
O5 Co1 N2 88.00(17) 4_545 .
O9 Co1 N2 176.48(18) . .
N1 Co1 N2 87.06(18) . .
N3 Co1 N2 92.94(17) . .
O3 Co2 O7 177.9(2) . .
O3 Co2 N6 91.5(2) . .
O7 Co2 N6 89.7(2) . .
O3 Co2 N5 88.5(2) . .
O7 Co2 N5 89.7(2) . .
N6 Co2 N5 96.4(2) . .
O3 Co2 N4 89.4(2) . .
O7 Co2 N4 89.5(2) . .
N6 Co2 N4 178.2(3) . .
N5 Co2 N4 85.3(3) . .
O3 Co2 O10 91.4(3) . .
O7 Co2 O10 90.3(3) . .
N6 Co2 O10 90.9(4) . .
N5 Co2 O10 172.8(4) . .
N4 Co2 O10 87.5(4) . .
C15 S1 C1 104.2(2) 2_655 .
C6 C1 C2 121.1(5) . .
C6 C1 S1 116.1(4) . .
C2 C1 S1 122.7(4) . .
C3 C2 C1 116.5(4) . .
C3 C2 S2 121.6(4) . .
C1 C2 S2 121.9(4) . .
C4 C3 C2 121.5(5) . .
C4 C3 S3 116.8(4) . .
C2 C3 S3 121.6(4) . .
C3 C4 C5 122.5(5) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C6 C5 C4 115.8(5) . .
C6 C5 C9 122.4(5) . .
C4 C5 C9 121.7(5) . .
C1 C6 C5 122.4(5) . .
C1 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
C2 S2 C7 99.7(2) . .
C8 C7 S2 110.7(4) . .
C8 C7 H7A 109.5 . .
S2 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
S2 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O1 C8 O2 128.6(5) . .
O1 C8 C7 117.5(5) . .
O2 C8 C7 113.9(5) . .
C8 O2 Co1 146.1(4) . .
C12 C9 C5 115.4(5) . .
C12 C9 C10 110.6(7) . .
C5 C9 C10 109.8(5) . .
C12 C9 C11 107.7(7) . .
C5 C9 C11 109.4(5) . .
C10 C9 C11 103.3(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 S3 C3 103.5(2) . .
C18 C13 C14 119.9(5) . .
C18 C13 S3 117.0(4) . .
C14 C13 S3 123.0(4) . .
C13 C14 C15 117.4(4) . .
C13 C14 S4 119.6(4) . .
C15 C14 S4 122.9(4) . .
C16 C15 C14 119.7(5) . .
C16 C15 S1 116.5(4) . 2_655
C14 C15 S1 123.5(4) . 2_655
C15 C16 C17 122.9(5) . .
C15 C16 H16 118.5 . .
C17 C16 H16 118.5 . .
C18 C17 C16 116.2(5) . .
C18 C17 C21 122.2(5) . .
C16 C17 C21 121.5(5) . .
C17 C18 C13 123.6(5) . .
C17 C18 H18 118.2 . .
C13 C18 H18 118.2 . .
C14 S4 C19 100.3(3) . .
C20 C19 S4 110.9(5) . .
C20 C19 H19A 109.5 . .
S4 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
S4 C19 H19B 109.5 . .
H19A C19 H19B 108.0 . .
O4 C20 O3 124.0(7) . .
O4 C20 C19 118.6(7) . .
O3 C20 C19 117.2(6) . .
C20 O3 Co2 137.7(5) . .
C23 C21 C22 107.9(8) . .
C23 C21 C17 116.1(5) . .
C22 C21 C17 109.1(6) . .
C23 C21 C24 107.0(7) . .
C22 C21 C24 109.6(10) . .
C17 C21 C24 107.0(6) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C25 S5 C25 103.5(3) . 2_656
C26 C25 C30 119.8(5) . .
C26 C25 S5 123.5(4) . .
C30 C25 S5 116.5(4) . .
C27 C26 C25 118.4(5) . .
C27 C26 S6 122.2(4) . .
C25 C26 S6 119.4(4) . .
C26 C27 C28 120.6(5) . .
C26 C27 S7 122.8(4) . .
C28 C27 S7 116.5(4) . .
C27 C28 C29 120.9(5) . .
C27 C28 H28 119.5 . .
C29 C28 H28 119.5 . .
C30 C29 C28 117.3(5) . .
C30 C29 C33 122.7(5) . .
C28 C29 C33 119.9(5) . .
C29 C30 C25 122.7(5) . .
C29 C30 H30 118.7 . .
C25 C30 H30 118.6 . .
C31 S6 C26 99.9(3) . .
C32 C31 S6 109.9(5) . .
C32 C31 H31A 109.7 . .
S6 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
S6 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
O6 C32 O5 125.4(6) . .
O6 C32 C31 118.7(6) . .
O5 C32 C31 115.8(6) . .
C32 O5 Co1 132.8(4) . 4
C36 C33 C35 114.8(9) . .
C36 C33 C29 113.3(5) . .
C35 C33 C29 107.4(6) . .
C36 C33 C34 102.3(9) . .
C35 C33 C34 110.2(10) . .
C29 C33 C34 108.6(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C27 S7 C37 103.2(2) . .
C38 C37 C42 120.9(5) . .
C38 C37 S7 123.1(5) . .
C42 C37 S7 115.9(4) . .
C37 C38 C39 116.7(5) . .
C37 C38 S8 123.1(4) . .
C39 C38 S8 120.1(4) . .
C40 C39 C38 120.8(5) . .
C40 C39 S9 115.7(4) . .
C38 C39 S9 123.5(4) . .
C39 C40 C41 122.3(5) . .
C39 C40 H40 118.9 . .
C41 C40 H40 118.9 . .
C42 C41 C40 116.5(5) . .
C42 C41 C45 122.6(5) . .
C40 C41 C45 120.8(6) . .
C41 C42 C37 122.5(5) . .
C41 C42 H42 118.7 . .
C37 C42 H42 118.7 . .
C43 S8 C38 101.0(4) . .
C44 C43 S8 113.5(7) . .
C44 C43 H43A 108.9 . .
S8 C43 H43A 108.9 . .
C44 C43 H43B 108.9 . .
S8 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
O7 C44 O8 142.4(9) . .
O7 C44 C43 121.6(7) . .
O8 C44 C43 90.9(6) . .
C44 O7 Co2 119.4(5) . .
C47 C45 C46 115.2(8) . .
C47 C45 C41 111.2(6) . .
C46 C45 C41 113.1(6) . .
C47 C45 C48 102.5(8) . .
C46 C45 C48 105.2(8) . .
C41 C45 C48 108.7(6) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C39 S9 C39 105.7(3) . 2_656
C53 N1 C49 116.9(5) . .
C53 N1 Co1 122.4(4) . .
C49 N1 Co1 120.6(4) . .
N1 C49 C50 123.9(6) . .
N1 C49 H49 118.0 . .
C50 C49 H49 118.0 . .
C49 C50 C51 118.1(7) . .
C49 C50 H50 121.0 . .
C51 C50 H50 121.0 . .
C50 C51 C52 119.6(6) . .
C50 C51 H51 120.2 . .
C52 C51 H51 120.2 . .
C53 C52 C51 116.5(7) . .
C53 C52 H52 121.8 . .
C51 C52 H52 121.8 . .
N1 C53 C52 125.0(6) . .
N1 C53 H53 117.5 . .
C52 C53 H53 117.5 . .
C54 N2 C58 117.1(6) . .
C54 N2 Co1 122.2(5) . .
C58 N2 Co1 120.7(5) . .
N2 C54 C55 123.7(8) . .
N2 C54 H54 118.2 . .
C55 C54 H54 118.1 . .
C56 C55 C54 121.1(9) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C55 C56 C57 116.7(8) . .
C55 C56 H56 121.6 . .
C57 C56 H56 121.6 . .
C56 C57 C58 118.4(9) . .
C56 C57 H57 120.8 . .
C58 C57 H57 120.8 . .
N2 C58 C57 122.8(8) . .
N2 C58 H58 118.6 . .
C57 C58 H58 118.6 . .
C59 N3 C63 117.7(5) . .
C59 N3 Co1 121.6(4) . .
C63 N3 Co1 120.7(4) . .
N3 C59 C60 123.6(6) . .
N3 C59 H59 118.2 . .
C60 C59 H59 118.2 . .
C59 C60 C61 118.8(6) . .
C59 C60 H60 120.6 . .
C61 C60 H60 120.6 . .
C62 C61 C60 118.2(6) . .
C62 C61 H61 120.9 . .
C60 C61 H61 120.9 . .
C63 C62 C61 119.6(6) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
N3 C63 C62 122.0(6) . .
N3 C63 H63 119.0 . .
C62 C63 H63 119.0 . .
C64 N4 C68 114.8(10) . .
C64 N4 Co2 126.6(8) . .
C68 N4 Co2 117.3(6) . .
N4 C64 C65 125.0(12) . .
N4 C64 H64 117.5 . .
C65 C64 H64 117.5 . .
C64 C65 C66 118.8(11) . .
C64 C65 H65 120.6 . .
C66 C65 H65 120.6 . .
C67 C66 C65 120.1(13) . .
C67 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C66 C67 C68 113.1(13) . .
C66 C67 H67 123.5 . .
C68 C67 H67 123.5 . .
N4 C68 C67 127.5(11) . .
N4 C68 H68 116.3 . .
C67 C68 H68 116.3 . .
C73 N5 C69 115.5(8) . .
C73 N5 Co2 120.8(5) . .
C69 N5 Co2 122.9(6) . .
N5 C69 C70 122.5(9) . .
N5 C69 H69 118.7 . .
C70 C69 H69 118.7 . .
C71 C70 C69 118.2(10) . .
C71 C70 H70 120.9 . .
C69 C70 H70 120.9 . .
C70 C71 C72 120.8(10) . .
C70 C71 H71 119.6 . .
C72 C71 H71 119.6 . .
C71 C72 C73 119.2(8) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
N5 C73 C72 123.5(7) . .
N5 C73 H73 118.3 . .
C72 C73 H73 118.3 . .
C78 N6 C74 110.9(7) . .
C78 N6 Co2 126.0(6) . .
C74 N6 Co2 123.0(5) . .
N6 C74 C75 124.7(7) . .
N6 C74 H74 117.6 . .
C75 C74 H74 117.6 . .
C76 C75 C74 118.4(8) . .
C76 C75 H75 120.8 . .
C74 C75 H75 120.8 . .
C75 C76 C77 119.3(9) . .
C75 C76 H76 120.3 . .
C77 C76 H76 120.3 . .
C78 C77 C76 116.9(9) . .
C78 C77 H77 121.6 . .
C76 C77 H77 121.6 . .
N6 C78 C77 129.5(8) . .
N6 C78 H78 115.3 . .
C77 C78 H78 115.3 . .
O11 C79 H79A 109.5 . .
O11 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O11 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C79 O11 H11 109.5 . .
O12 C80 H80A 109.5 . .
O12 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O12 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C80 O12 H12 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.041(4) .
Co1 O5 2.089(4) 4_545
Co1 O9 2.109(4) .
Co1 N1 2.164(5) .
Co1 N3 2.189(4) .
Co1 N2 2.193(5) .
Co2 O3 2.013(4) .
Co2 O7 2.046(6) .
Co2 N6 2.103(6) .
Co2 N5 2.159(7) .
Co2 N4 2.172(8) .
Co2 O10 2.357(12) .
S1 C15 1.765(5) 2_655
S1 C1 1.781(5) .
C1 C6 1.383(7) .
C1 C2 1.416(7) .
C2 C3 1.397(7) .
C2 S2 1.773(5) .
C3 C4 1.368(7) .
C3 S3 1.784(5) .
C4 C5 1.415(7) .
C4 H4 0.9500 .
C5 C6 1.387(7) .
C5 C9 1.500(7) .
C6 H6 0.9500 .
S2 C7 1.803(5) .
C7 C8 1.515(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O1 1.228(7) .
C8 O2 1.263(6) .
C9 C12 1.480(9) .
C9 C10 1.505(9) .
C9 C11 1.548(10) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
S3 C13 1.777(5) .
C13 C18 1.396(7) .
C13 C14 1.406(7) .
C14 C15 1.415(7) .
C14 S4 1.775(5) .
C15 C16 1.392(7) .
C15 S1 1.765(5) 2_655
C16 C17 1.397(7) .
C16 H16 0.9500 .
C17 C18 1.364(7) .
C17 C21 1.507(7) .
C18 H18 0.9500 .
S4 C19 1.801(6) .
C19 C20 1.501(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O4 1.203(8) .
C20 O3 1.257(8) .
C21 C23 1.461(9) .
C21 C22 1.463(12) .
C21 C24 1.571(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S5 C25 1.780(5) .
S5 C25 1.780(5) 2_656
C25 C26 1.389(7) .
C25 C30 1.397(7) .
C26 C27 1.393(7) .
C26 S6 1.787(5) .
C27 C28 1.392(7) .
C27 S7 1.773(6) .
C28 C29 1.405(7) .
C28 H28 0.9500 .
C29 C30 1.364(7) .
C29 C33 1.536(8) .
C30 H30 0.9500 .
S6 C31 1.756(6) .
C31 C32 1.511(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O6 1.222(8) .
C32 O5 1.251(7) .
O5 Co1 2.089(4) 4
C33 C36 1.464(10) .
C33 C35 1.471(12) .
C33 C34 1.536(12) .
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 .
S7 C37 1.781(6) .
C37 C38 1.389(7) .
C37 C42 1.393(8) .
C38 C39 1.430(8) .
C38 S8 1.756(6) .
C39 C40 1.370(8) .
C39 S9 1.776(5) .
C40 C41 1.400(8) .
C40 H40 0.9500 .
C41 C42 1.382(8) .
C41 C45 1.504(8) .
C42 H42 0.9500 .
S8 C43 1.732(9) .
C43 C44 1.615(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O7 1.166(7) .
C44 O8 1.295(7) .
C45 C47 1.468(11) .
C45 C46 1.484(10) .
C45 C48 1.591(12) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
S9 C39 1.776(5) 2_656
N1 C53 1.330(7) .
N1 C49 1.348(7) .
C49 C50 1.356(9) .
C49 H49 0.9500 .
C50 C51 1.380(10) .
C50 H50 0.9500 .
C51 C52 1.420(10) .
C51 H51 0.9500 .
C52 C53 1.357(8) .
C52 H52 0.9500 .
C53 H53 0.9500 .
N2 C54 1.298(8) .
N2 C58 1.304(8) .
C54 C55 1.375(10) .
C54 H54 0.9500 .
C55 C56 1.353(12) .
C55 H55 0.9500 .
C56 C57 1.361(13) .
C56 H56 0.9500 .
C57 C58 1.438(11) .
C57 H57 0.9500 .
C58 H58 0.9500 .
N3 C59 1.330(7) .
N3 C63 1.340(7) .
C59 C60 1.356(8) .
C59 H59 0.9500 .
C60 C61 1.375(9) .
C60 H60 0.9500 .
C61 C62 1.380(9) .
C61 H61 0.9500 .
C62 C63 1.364(8) .
C62 H62 0.9500 .
C63 H63 0.9500 .
N4 C64 1.256(10) .
N4 C68 1.343(12) .
C64 C65 1.415(14) .
C64 H64 0.9500 .
C65 C66 1.441(15) .
C65 H65 0.9500 .
C66 C67 1.322(15) .
C66 H66 0.9500 .
C67 C68 1.506(13) .
C67 H67 0.9500 .
C68 H68 0.9500 .
N5 C73 1.333(9) .
N5 C69 1.369(10) .
C69 C70 1.410(13) .
C69 H69 0.9500 .
C70 C71 1.329(12) .
C70 H70 0.9500 .
C71 C72 1.348(11) .
C71 H71 0.9500 .
C72 C73 1.382(11) .
C72 H72 0.9500 .
C73 H73 0.9500 .
N6 C78 1.318(10) .
N6 C74 1.375(10) .
C74 C75 1.380(11) .
C74 H74 0.9500 .
C75 C76 1.369(11) .
C75 H75 0.9500 .
C76 C77 1.348(12) .
C76 H76 0.9500 .
C77 C78 1.360(12) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 O11 1.479(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O11 H11 0.8400 .
C80 O12 1.460(12) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
O12 H12 0.8400 .
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 0.750 0.250 0.000 43 3 ' '
2 0.250 0.750 0.000 43 3 ' '
3 1.000 0.362 0.250 371 11 ' '
4 0.500 0.862 0.250 371 11 ' '
5 0.500 0.393 0.250 103 34 ' '
6 1.000 0.893 0.250 103 34 ' '
7 0.251 0.250 0.501 43 2 ' '
8 0.751 0.750 0.501 43 2 ' '
9 0.500 0.138 0.750 370 11 ' '
10 1.000 0.638 0.750 370 11 ' '
11 1.000 0.107 0.750 103 29 ' '
12 0.500 0.607 0.750 103 29 ' '
