#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506359.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_4506359
loop_
_publ_author_name
'Xiong, Kecai'
'Jiang, Feilong'
'Gai, Yanli'
'He, Zhangzhen'
'Yuan, Daqiang'
'Chen, Lian'
'Su, Kongzhao'
'Hong, Maochun'
_publ_section_title
;
 Self-Assembly of Thiacalix[4]arene-Supported Nickel(II)/Cobalt(II)
 Complexes Sustained by in Situ Generated 5-Methyltetrazolate Ligand
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3335
_journal_paper_doi               10.1021/cg300483c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C198 H171 Co12 N31 O29 S12'
_chemical_formula_weight         4540.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.959(4)
_cell_length_b                   23.024(3)
_cell_length_c                   35.283(5)
_cell_measurement_reflns_used    27187
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.5457
_cell_volume                     23258(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            89305
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7268
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.2966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9002
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;


SQUEEZE removed one disordered DMF and one disordered dma 
molecules per formula unit. This valueis calculated based upon 
volume/count_electrons analysis and TG-MS analysis.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
 H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650; 
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         26367
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1118P)²+19.6883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                21054
_reflns_number_total             26367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300483c_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        23258(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506359
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.021912(17) 0.780220(18) 0.063271(11) 0.04113(12) Uani 1 1 d . . .
Co2 Co 0.126949(17) 0.787953(19) 0.106498(12) 0.04344(12) Uani 1 1 d . . .
Co3 Co 0.097474(16) 0.711073(17) 0.190721(11) 0.03782(11) Uani 1 1 d . A .
Co4 Co -0.024845(15) 0.710791(16) 0.141913(11) 0.03478(11) Uani 1 1 d . . .
Co5 Co -0.039863(15) 0.847209(16) 0.180607(11) 0.03463(11) Uani 1 1 d . . .
Co6 Co 0.081317(15) 0.847494(17) 0.229627(11) 0.03507(11) Uani 1 1 d . . .
S1 S 0.00832(3) 0.72176(4) 0.00289(2) 0.04470(19) Uani 1 1 d . . .
S2 S 0.18771(3) 0.73595(4) 0.07633(3) 0.0533(2) Uani 1 1 d . . .
S3 S 0.13034(3) 0.61488(3) 0.19728(2) 0.04263(18) Uani 1 1 d . . .
S4 S -0.05372(3) 0.61383(3) 0.12634(2) 0.03664(16) Uani 1 1 d . A .
S5 S -0.05840(3) 0.93439(3) 0.14293(2) 0.04245(19) Uani 1 1 d . . .
S6 S 0.12238(3) 0.93713(4) 0.21780(2) 0.04466(19) Uani 1 1 d . A .
O1 O -0.00999(8) 0.70988(9) 0.08591(6) 0.0380(5) Uani 1 1 d . . .
O2 O 0.08422(8) 0.73817(10) 0.06799(6) 0.0443(5) Uani 1 1 d . . .
O3 O 0.13401(8) 0.71689(9) 0.14439(6) 0.0416(5) Uani 1 1 d . . .
O4 O 0.03806(8) 0.66872(9) 0.16303(6) 0.0372(5) Uani 1 1 d . A .
O5 O 0.05885(8) 0.81296(9) 0.11590(6) 0.0392(5) Uani 1 1 d . A .
O6 O 0.07567(8) 0.79743(9) 0.17843(6) 0.0384(5) Uani 1 1 d . A .
O7 O 0.00082(8) 0.79647(9) 0.14868(6) 0.0390(5) Uani 1 1 d . A .
O8 O 0.02379(8) 0.89193(9) 0.19864(6) 0.0372(5) Uani 1 1 d . A .
O9 O 0.07577(8) 0.88682(9) 0.28081(5) 0.0375(5) Uani 1 1 d . . .
O10 O 0.05020(12) 0.84688(12) 0.03472(7) 0.0623(7) Uani 1 1 d . . .
O11 O 0.12355(11) 0.85356(13) 0.06483(8) 0.0636(7) Uani 1 1 d . . .
O12 O -0.1052(4) 0.8199(4) 0.1492(3) 0.053(2) Uani 0.50 1 d P A 2
O13 O -0.0950(6) 0.7373(5) 0.1202(3) 0.062(4) Uani 0.50 1 d P A 2
O14 O -0.08865(18) 1.0652(2) 0.07480(15) 0.1203(15) Uiso 1 1 d . . .
O15 O 0.2594(5) 0.6135(6) 0.0047(4) 0.283(5) Uiso 1 1 d . . .
N1 N -0.04052(13) 0.82767(14) 0.05400(8) 0.0547(8) Uani 1 1 d . . .
N2 N 0.17290(10) 0.84176(12) 0.14285(8) 0.0453(6) Uani 1 1 d . . .
N3 N 0.14690(10) 0.80344(14) 0.24373(8) 0.0490(7) Uani 1 1 d . A .
N4 N 0.15215(11) 0.74903(14) 0.22754(8) 0.0492(7) Uani 1 1 d . . .
N5 N 0.19232(14) 0.72831(18) 0.23911(11) 0.0715(10) Uani 1 1 d . A .
N6 N 0.21648(14) 0.7664(2) 0.26372(12) 0.0813(11) Uani 1 1 d . . .
N7 N 0.06326(10) 0.71731(10) 0.24237(7) 0.0362(5) Uani 1 1 d . . .
N8 N 0.05488(9) 0.77182(11) 0.25264(6) 0.0351(5) Uani 1 1 d . A .
N9 N 0.04142(9) 0.77203(10) 0.28600(7) 0.0338(5) Uani 1 1 d . . .
N10 N 0.04021(10) 0.71724(11) 0.29933(7) 0.0385(6) Uani 1 1 d . . .
N11 N -0.1290(2) 0.7342(3) 0.10905(18) 0.0468(14) Uani 0.50 1 d P A 1
N12 N -0.0884(5) 0.7505(5) 0.1290(3) 0.0289(18) Uani 0.50 1 d P A 1
N13 N -0.0929(3) 0.8031(3) 0.1447(2) 0.0293(15) Uani 0.50 1 d P A 1
N14 N -0.1373(2) 0.8215(3) 0.13506(19) 0.0453(13) Uani 0.50 1 d P A 1
N15 N -0.1233(4) 1.1505(5) 0.0601(3) 0.177(3) Uiso 1 1 d . . .
N16 N 0.2728(5) 0.5331(7) -0.0345(4) 0.227(5) Uiso 1 1 d . . .
N17 N 0.0000 1.1174(5) 0.2500 0.151(4) Uiso 1 2 d S . .
C1 C -0.02411(11) 0.66524(13) 0.06337(8) 0.0368(6) Uani 1 1 d . . .
C2 C -0.04738(11) 0.61720(13) 0.07678(8) 0.0358(6) Uani 1 1 d . A .
C3 C -0.06412(12) 0.57124(14) 0.05312(9) 0.0419(7) Uani 1 1 d . . .
H3 H -0.0802 0.5403 0.0633 0.050 Uiso 1 1 calc R A .
C4 C -0.05781(12) 0.56966(14) 0.01455(9) 0.0433(7) Uani 1 1 d . A .
C5 C -0.03412(12) 0.61603(14) 0.00119(8) 0.0425(7) Uani 1 1 d . . .
H5 H -0.0288 0.6158 -0.0247 0.051 Uiso 1 1 calc R A .
C6 C -0.01794(12) 0.66269(13) 0.02447(9) 0.0407(7) Uani 1 1 d . A .
C7 C 0.09947(13) 0.71787(14) 0.03725(9) 0.0449(8) Uani 1 1 d . . .
C8 C 0.06772(13) 0.70166(16) 0.00476(9) 0.0475(8) Uani 1 1 d . . .
C9 C 0.08368(16) 0.67612(18) -0.02663(10) 0.0585(10) Uani 1 1 d . . .
H9 H 0.0618 0.6646 -0.0481 0.070 Uiso 1 1 calc R . .
C10 C 0.13141(16) 0.66716(19) -0.02707(11) 0.0614(10) Uani 1 1 d . . .
C11 C 0.16297(15) 0.68618(19) 0.00422(11) 0.0591(10) Uani 1 1 d . . .
H11 H 0.1956 0.6819 0.0040 0.071 Uiso 1 1 calc R . .
C12 C 0.14708(14) 0.71144(16) 0.03580(10) 0.0516(9) Uani 1 1 d . . .
C13 C 0.16143(12) 0.67307(15) 0.13715(9) 0.0436(7) Uani 1 1 d . . .
C14 C 0.18947(13) 0.67520(16) 0.10746(10) 0.0493(8) Uani 1 1 d . . .
C15 C 0.21809(14) 0.62904(19) 0.10084(11) 0.0574(10) Uani 1 1 d . . .
H15 H 0.2367 0.6322 0.0809 0.069 Uiso 1 1 calc R . .
C16 C 0.22037(14) 0.57894(19) 0.12215(12) 0.0614(10) Uani 1 1 d . B .
C17 C 0.19283(13) 0.57581(17) 0.15242(11) 0.0534(9) Uani 1 1 d . . .
H17 H 0.1941 0.5421 0.1680 0.064 Uiso 1 1 calc R . .
C18 C 0.16423(12) 0.62196(15) 0.15908(10) 0.0467(7) Uani 1 1 d . . .
C19 C 0.03879(11) 0.61078(13) 0.16074(8) 0.0367(6) Uani 1 1 d . . .
C20 C 0.07913(12) 0.57805(14) 0.17465(9) 0.0412(7) Uani 1 1 d . A .
C21 C 0.08054(14) 0.51777(14) 0.17218(10) 0.0494(8) Uani 1 1 d . . .
H21 H 0.1085 0.4977 0.1819 0.059 Uiso 1 1 calc R A .
C22 C 0.04110(14) 0.48621(15) 0.15554(11) 0.0533(9) Uani 1 1 d . A .
C23 C 0.00017(14) 0.51778(14) 0.14291(10) 0.0476(8) Uani 1 1 d . . .
H23 H -0.0275 0.4975 0.1326 0.057 Uiso 1 1 calc R A .
C24 C -0.00071(12) 0.57806(13) 0.14511(8) 0.0392(7) Uani 1 1 d . A .
C25 C -0.07521(13) 0.52081(14) -0.01118(9) 0.0449(7) Uani 1 1 d . . .
C26 C -0.11758(17) 0.49443(19) -0.00874(12) 0.0659(11) Uani 1 1 d . A .
H26 H -0.1355 0.5069 0.0102 0.079 Uiso 1 1 calc R . .
C27 C -0.13419(17) 0.44994(19) -0.03360(13) 0.0690(12) Uani 1 1 d . . .
H27 H -0.1636 0.4327 -0.0320 0.083 Uiso 1 1 calc R A .
C28 C -0.10817(16) 0.43065(18) -0.06063(11) 0.0622(10) Uani 1 1 d . A .
H28 H -0.1196 0.3999 -0.0774 0.075 Uiso 1 1 calc R . .
C29 C -0.06614(15) 0.45533(17) -0.06342(10) 0.0563(9) Uani 1 1 d . . .
H29 H -0.0483 0.4419 -0.0822 0.068 Uiso 1 1 calc R A .
C30 C -0.04912(14) 0.50078(16) -0.03845(10) 0.0497(8) Uani 1 1 d . A .
H30 H -0.0197 0.5178 -0.0403 0.060 Uiso 1 1 calc R . .
C31 C 0.14765(18) 0.6387(2) -0.06088(12) 0.0735(13) Uani 1 1 d . . .
C32 C 0.12202(19) 0.5939(3) -0.08013(15) 0.0939(19) Uani 1 1 d . . .
H32 H 0.0936 0.5823 -0.0720 0.113 Uiso 1 1 calc R . .
C33 C 0.1367(2) 0.5654(4) -0.11095(18) 0.124(3) Uani 1 1 d . . .
H33 H 0.1192 0.5340 -0.1232 0.149 Uiso 1 1 calc R . .
C34 C 0.1770(2) 0.5833(3) -0.12324(17) 0.121(3) Uani 1 1 d . . .
H34 H 0.1869 0.5650 -0.1448 0.145 Uiso 1 1 calc R . .
C35 C 0.2032(2) 0.6271(3) -0.10494(15) 0.0950(19) Uani 1 1 d . . .
H35 H 0.2313 0.6386 -0.1137 0.114 Uiso 1 1 calc R . .
C36 C 0.18907(18) 0.6557(2) -0.07319(13) 0.0750(13) Uani 1 1 d . . .
H36 H 0.2075 0.6861 -0.0605 0.090 Uiso 1 1 calc R . .
C37 C 0.25042(18) 0.5299(2) 0.11354(14) 0.0782(14) Uani 1 1 d D . .
C38A C 0.2606(3) 0.5268(4) 0.0747(3) 0.109(3) Uiso 0.802(6) 1 d P B 1
C39A C 0.2900(4) 0.4810(5) 0.0651(3) 0.128(3) Uiso 0.802(6) 1 d P B 1
C40A C 0.3103(3) 0.4462(4) 0.0954(2) 0.092(2) Uiso 0.802(6) 1 d P B 1
C41A C 0.3004(3) 0.4488(3) 0.1304(2) 0.0869(19) Uiso 0.802(6) 1 d P B 1
C42A C 0.2714(2) 0.4949(3) 0.13989(19) 0.0775(17) Uiso 0.802(6) 1 d P B 1
C43A C 0.0453(3) 0.4223(3) 0.1491(2) 0.0447(16) Uiso 0.594(10) 1 d P A 1
C44B C 0.0583(5) 0.3863(6) 0.1868(4) 0.074(4) Uiso 0.406(10) 1 d P A 2
C45B C 0.0582(5) 0.3268(6) 0.1831(4) 0.073(3) Uiso 0.406(10) 1 d P A 2
C46A C 0.0496(4) 0.3016(4) 0.1417(3) 0.077(2) Uiso 0.594(10) 1 d P A 1
C47A C 0.0230(3) 0.3328(4) 0.1143(3) 0.072(2) Uiso 0.594(10) 1 d P A 1
C48A C 0.0210(3) 0.3939(3) 0.1181(2) 0.0564(19) Uiso 0.594(10) 1 d P A 1
C49 C -0.0401(2) 0.8859(2) 0.05599(12) 0.0784(15) Uani 1 1 d . . .
H49 H -0.0116 0.9048 0.0657 0.094 Uiso 1 1 calc R . .
C50 C -0.0793(3) 0.9197(3) 0.04447(16) 0.106(2) Uani 1 1 d . . .
H50 H -0.0781 0.9608 0.0468 0.127 Uiso 1 1 calc R . .
C51 C -0.1209(3) 0.8910(4) 0.02922(17) 0.114(3) Uani 1 1 d . . .
H51 H -0.1483 0.9128 0.0205 0.137 Uiso 1 1 calc R . .
C52 C -0.1215(2) 0.8331(3) 0.02710(18) 0.0989(18) Uani 1 1 d . . .
H52 H -0.1492 0.8127 0.0172 0.119 Uiso 1 1 calc R . .
C53 C -0.08045(19) 0.8039(2) 0.03980(14) 0.0767(13) Uani 1 1 d . . .
H53 H -0.0812 0.7627 0.0381 0.092 Uiso 1 1 calc R . .
C54 C 0.20646(14) 0.81885(18) 0.16874(11) 0.0568(9) Uani 1 1 d . . .
H54 H 0.2077 0.7779 0.1718 0.068 Uiso 1 1 calc R . .
C55 C 0.23948(15) 0.8527(2) 0.19132(13) 0.0658(11) Uani 1 1 d . . .
H55 H 0.2628 0.8349 0.2095 0.079 Uiso 1 1 calc R . .
C56 C 0.23828(16) 0.9112(2) 0.18729(13) 0.0683(12) Uani 1 1 d . . .
H56 H 0.2605 0.9349 0.2027 0.082 Uiso 1 1 calc R . .
C57 C 0.20433(17) 0.93573(18) 0.16047(13) 0.0652(11) Uani 1 1 d . . .
H57 H 0.2033 0.9766 0.1566 0.078 Uiso 1 1 calc R . .
C58 C 0.17192(15) 0.89981(17) 0.13939(11) 0.0561(9) Uani 1 1 d . . .
H58 H 0.1479 0.9170 0.1216 0.067 Uiso 1 1 calc R . .
C59 C 0.18739(16) 0.8119(2) 0.26548(13) 0.0676(11) Uani 1 1 d . A .
C60 C 0.19968(19) 0.8637(3) 0.28933(16) 0.0885(16) Uani 1 1 d . . .
H60A H 0.2038 0.8969 0.2728 0.133 Uiso 1 1 calc R A .
H60B H 0.2288 0.8566 0.3067 0.133 Uiso 1 1 calc R . .
H60C H 0.1746 0.8721 0.3043 0.133 Uiso 1 1 calc R . .
C61 C 0.05428(12) 0.68406(14) 0.27172(8) 0.0395(7) Uani 1 1 d . A .
C62 C 0.05875(15) 0.61992(15) 0.27347(10) 0.0520(9) Uani 1 1 d . . .
H62A H 0.0875 0.6094 0.2904 0.078 Uiso 1 1 calc R A .
H62B H 0.0598 0.6046 0.2477 0.078 Uiso 1 1 calc R . .
H62C H 0.0319 0.6034 0.2835 0.078 Uiso 1 1 calc R . .
C63 C -0.1598(3) 0.7778(3) 0.1129(2) 0.0508(17) Uani 0.50 1 d P . .
C64 C -0.2075(4) 0.7800(5) 0.0945(4) 0.104(4) Uani 0.50 1 d P A .
H64A H -0.2240 0.8107 0.1063 0.156 Uiso 0.50 1 calc PR . .
H64B H -0.2226 0.7425 0.0976 0.156 Uiso 0.50 1 calc PR . .
H64C H -0.2084 0.7883 0.0672 0.156 Uiso 0.50 1 calc PR . .
C65 C 0.03274(12) 0.93903(13) 0.17893(8) 0.0397(7) Uani 1 1 d . . .
C66 C -0.00143(13) 0.96499(14) 0.15149(9) 0.0436(7) Uani 1 1 d . A .
C67 C 0.00787(16) 1.01298(15) 0.13003(10) 0.0543(9) Uani 1 1 d . . .
H67 H -0.0163 1.0288 0.1118 0.065 Uiso 1 1 calc R A .
C68 C 0.05184(16) 1.03819(16) 0.13480(11) 0.0573(10) Uani 1 1 d . A .
C69 C 0.08638(15) 1.01405(15) 0.16250(10) 0.0544(9) Uani 1 1 d . . .
H69 H 0.1167 1.0307 0.1666 0.065 Uiso 1 1 calc R A .
C70 C 0.07684(14) 0.96622(14) 0.18399(9) 0.0456(8) Uani 1 1 d . A .
C71 C 0.09075(12) 0.94143(13) 0.28748(8) 0.0399(7) Uani 1 1 d . . .
C72 C 0.11317(13) 0.97218(15) 0.26133(9) 0.0470(8) Uani 1 1 d . A .
C73 C 0.13112(16) 1.02779(16) 0.26914(11) 0.0588(10) Uani 1 1 d . . .
H73 H 0.1470 1.0467 0.2510 0.071 Uiso 1 1 calc R A .
C74 C 0.12607(17) 1.05594(17) 0.30319(11) 0.0627(11) Uani 1 1 d . A .
C75 C 0.10264(15) 1.02632(15) 0.32910(11) 0.0564(10) Uani 1 1 d . . .
H75 H 0.0983 1.0447 0.3524 0.068 Uiso 1 1 calc R A .
C76 C 0.08564(13) 0.97064(14) 0.32144(9) 0.0446(7) Uani 1 1 d . . .
C77 C 0.0621(2) 1.08963(18) 0.11107(13) 0.0722(13) Uani 1 1 d . . .
C80 C 0.0790(3) 1.1837(3) 0.06580(19) 0.106(2) Uani 1 1 d . . .
C83 C 0.1464(2) 1.1152(2) 0.31268(14) 0.0846(17) Uani 1 1 d . . .
C84 C 0.1902(2) 1.1303(2) 0.30128(15) 0.0805(14) Uani 1 1 d . A .
H84 H 0.2064 1.1037 0.2875 0.097 Uiso 1 1 calc R . .
C85 C 0.2087(3) 1.1859(3) 0.31117(18) 0.106(2) Uani 1 1 d . . .
H85 H 0.2371 1.1973 0.3029 0.127 Uiso 1 1 calc R A .
C86 C 0.1870(3) 1.2232(3) 0.3321(2) 0.139(3) Uani 1 1 d . A .
H86 H 0.1973 1.2622 0.3360 0.167 Uiso 1 1 calc R . .
C87 C 0.1517(4) 1.2042(3) 0.3467(3) 0.162(4) Uani 1 1 d . . .
H87 H 0.1387 1.2282 0.3643 0.194 Uiso 1 1 calc R A .
C88 C 0.1319(3) 1.1502(3) 0.3380(2) 0.141(4) Uani 1 1 d . A .
H88 H 0.1069 1.1379 0.3507 0.170 Uiso 1 1 calc R . .
C89 C 0.04511(12) 0.80289(12) 0.14809(8) 0.0363(6) Uani 1 1 d . . .
C90 C 0.0902(2) 0.8677(2) 0.04037(13) 0.0838(16) Uani 1 1 d . . .
H90 H 0.0959 0.8984 0.0237 0.101 Uiso 1 1 calc R . .
C91 C -0.1185(5) 0.7809(5) 0.1292(3) 0.079(3) Uani 0.50 1 d P A 2
H91 H -0.1505 0.7818 0.1182 0.095 Uiso 0.50 1 d PR A 2
C92 C -0.1597(7) 1.1750(8) 0.0441(6) 0.303(9) Uiso 1 1 d . . .
H92A H -0.1523 1.2005 0.0236 0.454 Uiso 1 1 d R . .
H92B H -0.1733 1.1981 0.0630 0.454 Uiso 1 1 d R . .
H92C H -0.1822 1.1454 0.0332 0.454 Uiso 1 1 d R . .
C93 C -0.0864(6) 1.1814(7) 0.0648(5) 0.243(7) Uiso 1 1 d . . .
H93A H -0.0823 1.1991 0.0403 0.365 Uiso 1 1 d R . .
H93B H -0.0594 1.1567 0.0739 0.365 Uiso 1 1 d R . .
H93C H -0.0889 1.2120 0.0837 0.365 Uiso 1 1 d R . .
C94 C -0.1249(4) 1.0907(5) 0.0629(3) 0.152(3) Uiso 1 1 d . . .
H94 H -0.1533 1.0701 0.0557 0.183 Uiso 1 1 calc R . .
C95 C 0.2292(7) 0.5011(8) -0.0333(5) 0.289(8) Uiso 1 1 d . . .
H95A H 0.2336 0.4603 -0.0399 0.434 Uiso 1 1 calc R . .
H95B H 0.2042 0.5180 -0.0518 0.434 Uiso 1 1 calc R . .
H95C H 0.2209 0.5034 -0.0075 0.434 Uiso 1 1 calc R . .
C96 C 0.3042(5) 0.5011(6) -0.0585(4) 0.233(6) Uiso 1 1 d . . .
H96A H 0.2987 0.5158 -0.0849 0.349 Uiso 1 1 calc R . .
H96B H 0.2972 0.4594 -0.0585 0.349 Uiso 1 1 calc R . .
H96C H 0.3370 0.5074 -0.0476 0.349 Uiso 1 1 calc R . .
C97 C 0.2829(5) 0.5848(7) -0.0204(5) 0.217(6) Uiso 1 1 d . . .
H97 H 0.3089 0.6041 -0.0283 0.260 Uiso 1 1 calc R . .
C98 C 0.0000 1.0563(6) 0.2500 0.138(4) Uiso 1 2 d S . .
C99 C 0.0055(8) 1.1409(10) 0.2083(7) 0.179(8) Uiso 0.50 1 d P . .
C78A C 0.0366(4) 1.0960(4) 0.0721(2) 0.070(3) Uani 0.484(9) 1 d P A 1
H78A H 0.0142 1.0677 0.0618 0.083 Uiso 0.484(9) 1 calc PR A 1
C79A C 0.0455(5) 1.1436(4) 0.0506(3) 0.080(3) Uani 0.484(9) 1 d P A 1
H79A H 0.0288 1.1488 0.0255 0.096 Uiso 0.802(6) 1 calc PR B 1
C81A C 0.1016(6) 1.1790(6) 0.1025(4) 0.100(5) Uani 0.484(9) 1 d P A 1
H81A H 0.1225 1.2086 0.1132 0.120 Uiso 0.594(10) 1 calc PR A 1
C82A C 0.0938(5) 1.1297(4) 0.1246(4) 0.085(4) Uani 0.484(9) 1 d P A 1
H82A H 0.1113 1.1250 0.1494 0.102 Uiso 0.48(7) 1 calc PR C 1
C78B C 0.0289(5) 1.1326(4) 0.1027(3) 0.098(4) Uani 0.516(9) 1 d P A 2
H78B H 0.0008 1.1306 0.1135 0.117 Uiso 0.516(9) 1 calc PR A 2
C79B C 0.0358(6) 1.1795(6) 0.0783(5) 0.130(6) Uani 0.516(9) 1 d P A 2
H79B H 0.0119 1.2072 0.0707 0.156 Uiso 0.198(6) 1 calc PR B 2
C81B C 0.1151(6) 1.1461(8) 0.0805(6) 0.141(7) Uani 0.516(9) 1 d P A 2
H81B H 0.1459 1.1539 0.0758 0.169 Uiso 0.406(10) 1 calc PR A 2
C82B C 0.1070(5) 1.0979(6) 0.1017(4) 0.098(4) Uani 0.516(9) 1 d P A 2
H82B H 0.1313 1.0708 0.1097 0.117 Uiso 0.52(7) 1 calc PR C 2
C38B C 0.2869(8) 0.5261(10) 0.1039(4) 0.063(6) Uiso 0.198(6) 1 d PD B 2
C39B C 0.3185(8) 0.4824(11) 0.0955(5) 0.061(5) Uiso 0.198(6) 1 d PD B 2
C42B C 0.2306(9) 0.4689(12) 0.1188(4) 0.086(8) Uiso 0.198(6) 1 d PD B 2
C48B C 0.0017(8) 0.3936(9) 0.1358(7) 0.126(7) Uiso 0.406(10) 1 d P A 2
C47B C 0.0026(7) 0.3300(8) 0.1316(6) 0.108(5) Uiso 0.406(10) 1 d P A 2
C43B C 0.0358(5) 0.4212(6) 0.1586(4) 0.064(4) Uiso 0.406(10) 1 d P A 2
C46B C 0.0309(6) 0.3011(7) 0.1565(5) 0.093(4) Uiso 0.406(10) 1 d P A 2
C44A C 0.0743(3) 0.3885(4) 0.1761(3) 0.069(2) Uiso 0.594(10) 1 d P A 1
C45A C 0.0769(4) 0.3271(4) 0.1721(3) 0.083(3) Uiso 0.594(10) 1 d P A 1
C40B C 0.2958(8) 0.4220(12) 0.1011(5) 0.067(6) Uiso 0.198(6) 1 d PD B 2
C41B C 0.2597(6) 0.4205(8) 0.1111(4) 0.050 Uiso 0.198(6) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O10 88.95(11) . .
O2 Co1 O1 92.16(9) . .
O10 Co1 O1 173.53(10) . .
O2 Co1 N1 174.65(10) . .
O10 Co1 N1 86.15(13) . .
O1 Co1 N1 92.47(11) . .
O2 Co1 O5 76.97(8) . .
O10 Co1 O5 88.76(10) . .
O1 Co1 O5 97.70(8) . .
N1 Co1 O5 105.03(11) . .
O2 Co1 S1 80.65(6) . .
O10 Co1 S1 90.43(8) . .
O1 Co1 S1 83.47(6) . .
N1 Co1 S1 97.24(9) . .
O5 Co1 S1 157.61(7) . .
O2 Co2 O11 88.75(10) . .
O2 Co2 O3 88.72(9) . .
O11 Co2 O3 173.97(10) . .
O2 Co2 N2 175.95(10) . .
O11 Co2 N2 87.82(11) . .
O3 Co2 N2 94.49(10) . .
O2 Co2 O5 76.87(9) . .
O11 Co2 O5 88.14(10) . .
O3 Co2 O5 96.62(8) . .
N2 Co2 O5 105.16(10) . .
O2 Co2 S2 80.96(7) . .
O11 Co2 S2 90.48(9) . .
O3 Co2 S2 83.71(6) . .
N2 Co2 S2 96.92(8) . .
O5 Co2 S2 157.81(6) . .
O3 Co3 N4 91.96(10) . .
O3 Co3 O4 98.23(9) . .
N4 Co3 O4 169.49(10) . .
O3 Co3 O6 87.12(8) . .
N4 Co3 O6 84.77(11) . .
O4 Co3 O6 98.26(9) . .
O3 Co3 N7 171.65(9) . .
N4 Co3 N7 81.45(11) . .
O4 Co3 N7 88.62(9) . .
O6 Co3 N7 87.18(8) . .
O3 Co3 S3 83.94(6) . .
N4 Co3 S3 94.21(9) . .
O4 Co3 S3 84.35(6) . .
O6 Co3 S3 170.96(6) . .
N7 Co3 S3 101.57(7) . .
N12 Co4 O1 95.7(3) . .
N12 Co4 O4 171.9(3) . .
O1 Co4 O4 92.30(8) . .
N12 Co4 O7 84.1(3) . .
O1 Co4 O7 89.84(8) . .
O4 Co4 O7 96.85(9) . .
N12 Co4 O13 12.1(4) . .
O1 Co4 O13 89.0(3) . .
O4 Co4 O13 168.9(3) . .
O7 Co4 O13 94.2(3) . .
N12 Co4 N10 82.9(3) . 2
O1 Co4 N10 176.68(9) . 2
O4 Co4 N10 89.10(9) . 2
O7 Co4 N10 87.00(9) . 2
O13 Co4 N10 90.2(3) . 2
N12 Co4 S4 95.4(3) . .
O1 Co4 S4 83.62(6) . .
O4 Co4 S4 84.64(6) . .
O7 Co4 S4 173.36(6) . .
O13 Co4 S4 84.6(3) . .
N10 Co4 S4 99.51(7) 2 .
O9 Co5 N9 86.45(8) 2 2
O9 Co5 N13 102.6(2) 2 .
N9 Co5 N13 82.2(2) 2 .
O9 Co5 O7 170.14(8) 2 .
N9 Co5 O7 84.47(8) 2 .
N13 Co5 O7 80.0(2) . .
O9 Co5 O8 95.14(9) 2 .
N9 Co5 O8 108.83(9) 2 .
N13 Co5 O8 159.8(2) . .
O7 Co5 O8 84.19(8) . .
O9 Co5 O12 88.7(2) 2 .
N9 Co5 O12 87.5(2) 2 .
N13 Co5 O12 15.30(18) . .
O7 Co5 O12 94.7(2) . .
O8 Co5 O12 163.4(2) . .
O9 Co5 S5 84.43(6) 2 .
N9 Co5 S5 165.91(8) 2 .
N13 Co5 S5 89.3(2) . .
O7 Co5 S5 105.19(6) . .
O8 Co5 S5 82.73(6) . .
O12 Co5 S5 81.5(2) . .
O9 Co6 N8 86.83(8) . .
O9 Co6 O8 94.70(9) . .
N8 Co6 O8 107.14(9) . .
O9 Co6 O6 169.01(9) . .
N8 Co6 O6 83.89(8) . .
O8 Co6 O6 82.48(8) . .
O9 Co6 N3 100.87(10) . .
N8 Co6 N3 83.13(11) . .
O8 Co6 N3 161.87(9) . .
O6 Co6 N3 83.87(10) . .
O9 Co6 S6 83.23(6) . .
N8 Co6 S6 166.74(7) . .
O8 Co6 S6 82.48(6) . .
O6 Co6 S6 106.81(6) . .
N3 Co6 S6 90.13(9) . .
C8 S1 C6 104.99(16) . .
C8 S1 Co1 94.66(11) . .
C6 S1 Co1 93.97(10) . .
C14 S2 C12 101.48(17) . .
C14 S2 Co2 94.05(12) . .
C12 S2 Co2 94.05(13) . .
C20 S3 C18 102.63(15) . .
C20 S3 Co3 95.97(11) . .
C18 S3 Co3 95.59(12) . .
C24 S4 C2 100.04(14) . .
C24 S4 Co4 95.35(11) . .
C2 S4 Co4 95.69(10) . .
C66 S5 C76 101.06(16) . 2
C66 S5 Co5 96.42(11) . .
C76 S5 Co5 94.92(11) 2 .
C70 S6 C72 102.45(17) . .
C70 S6 Co6 95.86(11) . .
C72 S6 Co6 95.45(11) . .
C1 O1 Co1 119.16(18) . .
C1 O1 Co4 119.17(18) . .
Co1 O1 Co4 121.50(10) . .
C7 O2 Co1 120.3(2) . .
C7 O2 Co2 120.1(2) . .
Co1 O2 Co2 103.21(10) . .
C13 O3 Co3 119.3(2) . .
C13 O3 Co2 118.1(2) . .
Co3 O3 Co2 122.49(11) . .
C19 O4 Co3 118.35(19) . .
C19 O4 Co4 117.39(19) . .
Co3 O4 Co4 124.11(10) . .
C89 O5 Co2 120.5(2) . .
C89 O5 Co1 121.7(2) . .
Co2 O5 Co1 97.11(8) . .
C89 O6 Co3 114.17(18) . .
C89 O6 Co6 127.44(18) . .
Co3 O6 Co6 110.69(9) . .
C89 O7 Co5 125.57(18) . .
C89 O7 Co4 115.98(18) . .
Co5 O7 Co4 111.35(10) . .
C65 O8 Co6 117.6(2) . .
C65 O8 Co5 117.8(2) . .
Co6 O8 Co5 120.09(9) . .
C71 O9 Co5 118.99(17) . 2
C71 O9 Co6 120.25(17) . .
Co5 O9 Co6 120.30(10) 2 .
C90 O10 Co1 129.4(3) . .
C90 O11 Co2 128.8(3) . .
C91 O12 Co5 136.2(11) . .
C91 O13 Co4 130.2(10) . .
C53 N1 C49 116.1(4) . .
C53 N1 Co1 122.2(3) . .
C49 N1 Co1 120.7(4) . .
C54 N2 C58 117.3(3) . .
C54 N2 Co2 120.8(2) . .
C58 N2 Co2 121.8(3) . .
C59 N3 N4 103.2(3) . .
C59 N3 Co6 138.3(3) . .
N4 N3 Co6 118.5(2) . .
N5 N4 N3 111.0(3) . .
N5 N4 Co3 128.2(3) . .
N3 N4 Co3 120.9(2) . .
N4 N5 N6 108.9(4) . .
C59 N6 N5 105.4(4) . .
N8 N7 C61 105.2(2) . .
N8 N7 Co3 114.00(17) . .
C61 N7 Co3 139.7(2) . .
N9 N8 N7 109.9(2) . .
N9 N8 Co6 121.48(18) . .
N7 N8 Co6 125.32(18) . .
N8 N9 N10 109.9(2) . .
N8 N9 Co5 123.27(18) . 2
N10 N9 Co5 124.88(17) . 2
C61 N10 N9 104.6(2) . .
C61 N10 Co4 140.5(2) . 2
N9 N10 Co4 114.41(17) . 2
N12 N11 C63 106.2(7) . .
N12 N11 H91 92.7 . .
C63 N11 H91 13.5 . .
N11 N12 N13 110.0(9) . .
N11 N12 Co4 133.3(7) . .
N13 N12 Co4 116.7(8) . .
N12 N13 N14 108.9(8) . .
N12 N13 Co5 125.3(7) . .
N14 N13 Co5 125.8(6) . .
N13 N14 C63 105.5(6) . .
N13 N14 H91 96.6 . .
C63 N14 H91 8.9 . .
C92 N15 C93 116.1(16) . .
C92 N15 C94 116.4(14) . .
C93 N15 C94 125.8(13) . .
C97 N16 C95 126.4(16) . .
C97 N16 C96 122.2(15) . .
C95 N16 C96 111.1(14) . .
C98 N17 C99 109.8(9) . 2
C98 N17 C99 109.8(9) . .
C99 N17 C99 140.4(19) 2 .
O1 C1 C2 121.7(3) . .
O1 C1 C6 122.9(3) . .
C2 C1 C6 115.4(3) . .
C3 C2 C1 122.4(3) . .
C3 C2 S4 118.5(2) . .
C1 C2 S4 119.1(2) . .
C2 C3 C4 121.3(3) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 116.9(3) . .
C5 C4 C25 120.9(3) . .
C3 C4 C25 122.1(3) . .
C4 C5 C6 122.2(3) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 121.7(3) . .
C5 C6 S1 117.7(2) . .
C1 C6 S1 120.5(2) . .
O2 C7 C12 121.6(3) . .
O2 C7 C8 120.4(3) . .
C12 C7 C8 118.0(3) . .
C9 C8 C7 120.3(4) . .
C9 C8 S1 121.1(3) . .
C7 C8 S1 118.2(2) . .
C8 C9 C10 121.1(4) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C11 C10 C9 118.4(3) . .
C11 C10 C31 121.4(4) . .
C9 C10 C31 120.1(4) . .
C12 C11 C10 120.5(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 121.3(4) . .
C11 C12 S2 120.7(3) . .
C7 C12 S2 118.0(2) . .
O3 C13 C18 121.1(3) . .
O3 C13 C14 122.6(3) . .
C18 C13 C14 116.3(3) . .
C15 C14 C13 121.3(4) . .
C15 C14 S2 117.5(3) . .
C13 C14 S2 121.2(3) . .
C16 C15 C14 122.1(4) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C17 117.8(3) . .
C15 C16 C37 120.6(4) . .
C17 C16 C37 121.7(4) . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 122.3(3) . .
C17 C18 S3 117.8(3) . .
C13 C18 S3 119.9(2) . .
O4 C19 C24 122.5(3) . .
O4 C19 C20 122.0(3) . .
C24 C19 C20 115.5(3) . .
C21 C20 C19 122.7(3) . .
C21 C20 S3 118.1(3) . .
C19 C20 S3 119.2(2) . .
C20 C21 C22 120.8(3) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C23 C22 C21 117.3(3) . .
C23 C22 C43A 123.0(4) . .
C21 C22 C43A 119.4(4) . .
C23 C22 C43B 116.5(6) . .
C21 C22 C43B 124.5(6) . .
C43A C22 C43B 17.8(6) . .
C24 C23 C22 121.4(3) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C19 122.3(3) . .
C23 C24 S4 117.6(3) . .
C19 C24 S4 120.1(2) . .
C26 C25 C30 118.5(3) . .
C26 C25 C4 121.1(3) . .
C30 C25 C4 120.3(3) . .
C25 C26 C27 120.7(4) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 120.3(4) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.9(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.3(4) . .
C25 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C32 C31 C36 118.7(4) . .
C32 C31 C10 120.4(4) . .
C36 C31 C10 120.9(4) . .
C31 C32 C33 122.0(5) . .
C31 C32 H32 119.0 . .
C33 C32 H32 119.0 . .
C34 C33 C32 118.8(5) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 120.8(5) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 121.0(5) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C31 C36 C35 118.8(5) . .
C31 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C38B C37 C42A 79.4(9) . .
C38B C37 C38A 52.7(6) . .
C42A C37 C38A 120.2(6) . .
C38B C37 C42B 109.9(15) . .
C42A C37 C42B 59.8(7) . .
C38A C37 C42B 101.6(8) . .
C38B C37 C16 134.7(12) . .
C42A C37 C16 123.1(5) . .
C38A C37 C16 116.1(5) . .
C42B C37 C16 115.4(11) . .
C39A C38A C37 118.3(8) . .
C38A C39A C40A 116.2(9) . .
C41A C40A C39A 124.7(8) . .
C40A C41A C42A 118.4(7) . .
C37 C42A C41A 121.3(6) . .
C48A C43A C44A 117.3(7) . .
C48A C43A C22 123.0(6) . .
C44A C43A C22 119.6(6) . .
C43B C44B C45B 121.6(13) . .
C46B C45B C44B 121.4(14) . .
C47A C46A C45A 122.2(9) . .
C46A C47A C48A 119.2(8) . .
C43A C48A C47A 121.8(7) . .
N1 C49 C50 122.9(6) . .
N1 C49 H49 118.5 . .
C50 C49 H49 118.5 . .
C49 C50 C51 117.8(6) . .
C49 C50 H50 121.1 . .
C51 C50 H50 121.1 . .
C52 C51 C50 119.5(6) . .
C52 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
C51 C52 C53 117.7(7) . .
C51 C52 H52 121.2 . .
C53 C52 H52 121.2 . .
N1 C53 C52 126.1(6) . .
N1 C53 H53 117.0 . .
C52 C53 H53 117.0 . .
N2 C54 C55 122.5(4) . .
N2 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C56 C55 C54 119.6(5) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C55 C56 C57 119.0(4) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C56 C57 C58 118.7(4) . .
C56 C57 H57 120.6 . .
C58 C57 H57 120.6 . .
N2 C58 C57 122.9(4) . .
N2 C58 H58 118.5 . .
C57 C58 H58 118.5 . .
N3 C59 N6 111.5(4) . .
N3 C59 C60 124.8(5) . .
N6 C59 C60 123.7(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N7 C61 N10 110.4(3) . .
N7 C61 C62 125.0(3) . .
N10 C61 C62 124.6(3) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N11 C63 N14 109.5(6) . .
N11 C63 C64 125.6(7) . .
N14 C63 C64 124.8(7) . .
N11 C63 H91 76.3 . .
N14 C63 H91 33.4 . .
C64 C63 H91 158.1 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
O8 C65 C70 122.6(3) . .
O8 C65 C66 122.1(3) . .
C70 C65 C66 115.4(3) . .
C67 C66 C65 122.6(3) . .
C67 C66 S5 118.3(3) . .
C65 C66 S5 119.1(2) . .
C68 C67 C66 121.1(4) . .
C68 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C67 C68 C69 117.7(3) . .
C67 C68 C77 121.1(4) . .
C69 C68 C77 121.3(4) . .
C70 C69 C68 121.0(4) . .
C70 C69 H69 119.5 . .
C68 C69 H69 119.5 . .
C69 C70 C65 122.3(3) . .
C69 C70 S6 118.6(3) . .
C65 C70 S6 119.1(2) . .
O9 C71 C72 122.0(3) . .
O9 C71 C76 121.9(3) . .
C72 C71 C76 116.1(3) . .
C73 C72 C71 122.1(3) . .
C73 C72 S6 119.0(3) . .
C71 C72 S6 118.8(2) . .
C74 C73 C72 120.9(3) . .
C74 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
C73 C74 C75 117.5(3) . .
C73 C74 C83 121.8(3) . .
C75 C74 C83 120.7(3) . .
C76 C75 C74 121.2(3) . .
C76 C75 H75 119.4 . .
C74 C75 H75 119.4 . .
C75 C76 C71 122.1(3) . .
C75 C76 S5 118.4(2) . 2
C71 C76 S5 119.4(2) . 2
C82A C77 C78B 90.0(8) . .
C82A C77 C82B 51.7(7) . .
C78B C77 C82B 119.5(8) . .
C82A C77 C78A 119.1(6) . .
C78B C77 C78A 59.4(6) . .
C82B C77 C78A 96.8(7) . .
C82A C77 C68 121.8(6) . .
C78B C77 C68 119.6(6) . .
C82B C77 C68 120.4(6) . .
C78A C77 C68 119.1(5) . .
C81A C80 C79B 91.2(11) . .
C81A C80 C79A 121.5(7) . .
C79B C80 C79A 57.8(8) . .
C81A C80 C81B 51.1(9) . .
C79B C80 C81B 120.0(8) . .
C79A C80 C81B 99.9(11) . .
C88 C83 C84 115.3(5) . .
C88 C83 C74 123.5(5) . .
C84 C83 C74 119.5(5) . .
C85 C84 C83 118.1(6) . .
C85 C84 H84 120.9 . .
C83 C84 H84 120.9 . .
C86 C85 C84 121.5(6) . .
C86 C85 H85 119.2 . .
C84 C85 H85 119.2 . .
C87 C86 C85 117.7(6) . .
C87 C86 H86 121.2 . .
C85 C86 H86 121.2 . .
C86 C87 C88 122.9(7) . .
C86 C87 H87 118.5 . .
C88 C87 H87 118.5 . .
C83 C88 C87 122.5(7) . .
C83 C88 H88 118.8 . .
C87 C88 H88 118.8 . .
O5 C89 O6 119.3(3) . .
O5 C89 O7 118.4(3) . .
O6 C89 O7 122.3(3) . .
O11 C90 O10 128.5(4) . .
O11 C90 H90 115.8 . .
O10 C90 H90 115.8 . .
O12 C91 O13 127.7(16) . .
O12 C91 H91 116.1 . .
O13 C91 H91 116.1 . .
N15 C92 H92A 109.7 . .
N15 C92 H92B 109.6 . .
H92A C92 H92B 109.5 . .
N15 C92 H92C 109.1 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N15 C93 H93A 109.1 . .
N15 C93 H93B 109.3 . .
H93A C93 H93B 109.5 . .
N15 C93 H93C 110.0 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O14 C94 N15 117.8(11) . .
O14 C94 H94 121.1 . .
N15 C94 H94 121.1 . .
N16 C95 H95A 109.5 . .
N16 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N16 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N16 C96 H96A 109.5 . .
N16 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N16 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N16 C97 O15 125.5(16) . .
N16 C97 H97 117.3 . .
O15 C97 H97 117.3 . .
C79A C78A C77 119.0(9) . .
C79A C78A H78A 120.5 . .
C77 C78A H78A 120.5 . .
C78A C79A C80 119.6(9) . .
C78A C79A H79A 120.2 . .
C80 C79A H79A 120.2 . .
C80 C81A C82A 119.5(11) . .
C80 C81A H81A 120.3 . .
C82A C81A H81A 120.3 . .
C77 C82A C81A 121.1(10) . .
C77 C82A H82A 119.5 . .
C81A C82A H82A 119.5 . .
C77 C78B C79B 121.4(12) . .
C77 C78B H78B 119.3 . .
C79B C78B H78B 119.3 . .
C80 C79B C78B 117.5(12) . .
C80 C79B H79B 121.3 . .
C78B C79B H79B 121.3 . .
C82B C81B C80 121.5(14) . .
C82B C81B H81B 119.3 . .
C80 C81B H81B 119.3 . .
C81B C82B C77 118.5(13) . .
C81B C82B H82B 120.8 . .
C77 C82B H82B 120.8 . .
C37 C38B C39B 139(2) . .
C38B C39B C40B 107.8(19) . .
C41B C42B C37 116(2) . .
C43B C48B C47B 120.8(18) . .
C46B C47B C48B 117.5(17) . .
C48B C43B C44B 112.7(15) . .
C48B C43B C22 120.1(13) . .
C44B C43B C22 126.5(11) . .
C45B C46B C47B 121.4(16) . .
C43A C44A C45A 121.0(8) . .
C46A C45A C44A 118.3(9) . .
C41B C40B C39B 119(2) . .
C40B C41B C42B 128(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.032(2) .
Co1 O10 2.071(3) .
Co1 O1 2.083(2) .
Co1 N1 2.096(3) .
Co1 O5 2.136(2) .
Co1 S1 2.5006(9) .
Co2 O2 2.046(2) .
Co2 O11 2.100(3) .
Co2 O3 2.103(2) .
Co2 N2 2.107(3) .
Co2 O5 2.128(2) .
Co2 S2 2.4952(10) .
Co3 O3 2.081(2) .
Co3 N4 2.083(3) .
Co3 O4 2.088(2) .
Co3 O6 2.111(2) .
Co3 N7 2.206(2) .
Co3 S3 2.4080(9) .
Co4 N12 2.046(12) .
Co4 O1 2.084(2) .
Co4 O4 2.098(2) .
Co4 O7 2.109(2) .
Co4 O13 2.148(16) .
Co4 N10 2.190(2) 2
Co4 S4 2.4180(9) .
Co5 O9 2.0473(19) 2
Co5 N9 2.098(2) 2
Co5 N13 2.099(9) .
Co5 O7 2.103(2) .
Co5 O8 2.124(2) .
Co5 O12 2.139(11) .
Co5 S5 2.4227(9) .
Co6 O9 2.0479(19) .
Co6 N8 2.114(2) .
Co6 O8 2.114(2) .
Co6 O6 2.128(2) .
Co6 N3 2.145(3) .
Co6 S6 2.4487(9) .
S1 C8 1.773(4) .
S1 C6 1.784(3) .
S2 C14 1.774(4) .
S2 C12 1.801(4) .
S3 C20 1.789(3) .
S3 C18 1.790(4) .
S4 C24 1.780(3) .
S4 C2 1.787(3) .
S5 C66 1.777(4) .
S5 C76 1.788(3) 2
S6 C70 1.771(4) .
S6 C72 1.790(3) .
O1 C1 1.326(3) .
O2 C7 1.317(4) .
O3 C13 1.332(4) .
O4 C19 1.337(3) .
O5 C89 1.280(3) .
O6 C89 1.288(4) .
O7 C89 1.295(4) .
O8 C65 1.335(3) .
O9 C71 1.339(4) .
O9 Co5 2.0474(19) 2
O10 C90 1.241(6) .
O11 C90 1.238(6) .
O12 C91 1.172(14) .
O13 C91 1.279(16) .
O14 C94 1.221(10) .
O15 C97 1.367(16) .
N1 C53 1.309(6) .
N1 C49 1.343(5) .
N2 C54 1.338(5) .
N2 C58 1.342(5) .
N3 C59 1.315(5) .
N3 N4 1.395(4) .
N4 N5 1.267(5) .
N5 N6 1.353(5) .
N6 C59 1.351(6) .
N7 N8 1.339(3) .
N7 C61 1.344(4) .
N8 N9 1.294(3) .
N9 N10 1.349(3) .
N9 Co5 2.098(2) 2
N10 C61 1.348(4) .
N10 Co4 2.190(2) 2
N11 N12 1.329(14) .
N11 C63 1.364(9) .
N12 N13 1.346(12) .
N13 N14 1.349(9) .
N14 C63 1.377(10) .
N14 H91 1.1257 .
N15 C92 1.254(19) .
N15 C93 1.274(15) .
N15 C94 1.382(12) .
N16 C97 1.306(16) .
N16 C95 1.467(17) .
N16 C96 1.524(15) .
N17 C98 1.405(15) .
N17 C99 1.60(2) 2
N17 C99 1.60(2) .
C1 C2 1.413(4) .
C1 C6 1.412(4) .
C2 C3 1.389(4) .
C3 C4 1.401(4) .
C3 H3 0.9500 .
C4 C5 1.389(5) .
C4 C25 1.485(4) .
C5 C6 1.390(4) .
C5 H5 0.9500 .
C7 C12 1.395(5) .
C7 C8 1.408(5) .
C8 C9 1.393(5) .
C9 C10 1.400(6) .
C9 H9 0.9500 .
C10 C11 1.394(6) .
C10 C31 1.497(5) .
C11 C12 1.395(5) .
C11 H11 0.9500 .
C13 C18 1.404(5) .
C13 C14 1.419(5) .
C14 C15 1.389(5) .
C15 C16 1.373(6) .
C15 H15 0.9500 .
C16 C17 1.428(6) .
C16 C37 1.485(6) .
C17 C18 1.389(5) .
C17 H17 0.9500 .
C19 C24 1.411(5) .
C19 C20 1.415(5) .
C20 C21 1.392(4) .
C21 C22 1.406(5) .
C21 H21 0.9500 .
C22 C23 1.405(5) .
C22 C43A 1.498(7) .
C22 C43B 1.509(14) .
C23 C24 1.391(4) .
C23 H23 0.9500 .
C25 C26 1.383(6) .
C25 C30 1.388(5) .
C26 C27 1.387(5) .
C26 H26 0.9500 .
C27 C28 1.375(6) .
C27 H27 0.9500 .
C28 C29 1.360(6) .
C28 H28 0.9500 .
C29 C30 1.409(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.388(7) .
C31 C36 1.392(6) .
C32 C33 1.391(6) .
C32 H32 0.9500 .
C33 C34 1.368(8) .
C33 H33 0.9500 .
C34 C35 1.364(8) .
C34 H34 0.9500 .
C35 C36 1.412(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38B 1.16(2) .
C37 C42A 1.308(8) .
C37 C38A 1.445(10) .
C37 C42B 1.54(3) .
C38A C39A 1.426(13) .
C39A C40A 1.394(12) .
C40A C41A 1.309(10) .
C41A C42A 1.424(9) .
C43A C48A 1.372(9) .
C43A C44A 1.406(11) .
C44B C43B 1.365(18) .
C44B C45B 1.375(18) .
C45B C46B 1.279(19) .
C46A C47A 1.349(12) .
C46A C45A 1.366(13) .
C47A C48A 1.415(10) .
C49 C50 1.386(8) .
C49 H49 0.9500 .
C50 C51 1.408(10) .
C50 H50 0.9500 .
C51 C52 1.337(10) .
C51 H51 0.9500 .
C52 C53 1.381(7) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.388(6) .
C54 H54 0.9500 .
C55 C56 1.354(7) .
C55 H55 0.9500 .
C56 C57 1.379(7) .
C56 H56 0.9500 .
C57 C58 1.381(6) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.473(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.483(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.435(12) .
C63 H91 0.3177 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C70 1.409(5) .
C65 C66 1.409(5) .
C66 C67 1.389(4) .
C67 C68 1.386(6) .
C67 H67 0.9500 .
C68 C69 1.404(6) .
C68 C77 1.506(5) .
C69 C70 1.388(4) .
C69 H69 0.9500 .
C71 C72 1.398(4) .
C71 C76 1.401(4) .
C72 C73 1.394(5) .
C73 C74 1.392(5) .
C73 H73 0.9500 .
C74 C75 1.396(5) .
C74 C83 1.503(5) .
C75 C76 1.385(4) .
C75 H75 0.9500 .
C76 S5 1.788(3) 2
C77 C82A 1.339(12) .
C77 C78B 1.379(12) .
C77 C82B 1.402(13) .
C77 C78A 1.466(10) .
C80 C81A 1.366(16) .
C80 C79B 1.388(17) .
C80 C79A 1.387(13) .
C80 C81B 1.396(18) .
C83 C88 1.316(8) .
C83 C84 1.430(7) .
C84 C85 1.411(7) .
C84 H84 0.9500 .
C85 C86 1.349(10) .
C85 H85 0.9500 .
C86 C87 1.288(10) .
C86 H86 0.9500 .
C87 C88 1.385(7) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9801 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9799 .
C93 H93C 0.9803 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97 0.9500 .
C78A C79A 1.379(11) .
C78A H78A 0.9500 .
C79A H79A 0.9500 .
C81A C82A 1.412(14) .
C81A H81A 0.9500 .
C82A H82A 0.9500 .
C78B C79B 1.415(13) .
C78B H78B 0.9500 .
C79B H79B 0.9500 .
C81B C82B 1.378(15) .
C81B H81B 0.9500 .
C82B H82B 0.9500 .
C38B C39B 1.42(3) .
C39B C40B 1.57(3) .
C42B C41B 1.45(3) .
C48B C43B 1.34(2) .
C48B C47B 1.47(3) .
C47B C46B 1.29(2) .
C44A C45A 1.424(13) .
C40B C41B 1.15(3) .
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 -0.001 0.409 0.249 5868.2 262.6
