#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016646.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_7016646
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Skelton, Brian W.'
'Raston, Colin L.'
_publ_section_title
;
 Site specific Co(iii) sarcophagine binding in multi-component
 phosphonium and p-sulfonatocalix[4]arene systems.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10337
_journal_page_last               10344
_journal_paper_doi               10.1039/c1dt10550g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;

2(C28 H20 O16 S4), (C14 H30 Cl2 Co N6), 3(C24 H20 P), 2Na, 5.5(H2 O)

;
_chemical_formula_sum            'C142 H141 Cl2 Co N6 Na2 O37.5 P3 S8'
_chemical_formula_weight         3056.81
_chemical_name_systematic
;

?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-12-15T10:25:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.483(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.578(2)
_cell_length_b                   15.6651(11)
_cell_length_c                   30.6281(19)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.211
_cell_measurement_theta_min      2.8996
_cell_volume                     18425(2)
_computing_cell_refinement
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_collection
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_data_reduction
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0049185806
_diffrn_orient_matrix_UB_12      0.0368651597
_diffrn_orient_matrix_UB_13      -0.0372222663
_diffrn_orient_matrix_UB_21      -0.0144537213
_diffrn_orient_matrix_UB_22      -0.0880760816
_diffrn_orient_matrix_UB_23      -0.0143679864
_diffrn_orient_matrix_UB_31      -0.0481135928
_diffrn_orient_matrix_UB_32      0.0227627559
_diffrn_orient_matrix_UB_33      0.004052664
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.2618
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89852
_diffrn_reflns_theta_full        66.5
_diffrn_reflns_theta_max         68.71
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)

(compiled Nov 6 2009,16:24:50)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6364
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;

;
_refine_diff_density_max         2.011
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1835
_refine_ls_number_reflns         32647
_refine_ls_number_restraints     1616
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1709P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3355
_reflns_number_gt                6948
_reflns_number_total             32647
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10550g.txt
_cod_data_source_block           090720j
_cod_original_sg_symbol_Hall     '-p 2yc'
_cod_original_formula_sum        'C142 H141 Cl2 Co N6 Na2 O37.50 P3 S8'
_cod_database_code               7016646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -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
O111 O 0.20814(11) 0.8502(3) 0.21534(13) 0.0631(15) Uani 1 1 d .
C111 C 0.1768(2) 0.8324(5) 0.1894(2) 0.071(2) Uani 1 1 d DU
C112 C 0.1611(2) 0.7534(5) 0.1920(2) 0.072(2) Uani 1 1 d DU
C113 C 0.1308(2) 0.7349(5) 0.1666(2) 0.072(2) Uani 1 1 d DU
H113 H 0.1197 0.6812 0.1694 0.086 Uiso 1 1 calc R
C114 C 0.11636(17) 0.7942(5) 0.1372(2) 0.073(2) Uani 1 1 d DU
S11 S 0.07813(7) 0.77183(19) 0.10551(8) 0.1074(9) Uani 1 1 d DU
O112 O 0.05046(17) 0.7764(6) 0.1322(2) 0.182(3) Uani 1 1 d DU
O113 O 0.07229(16) 0.8320(4) 0.07142(18) 0.121(2) Uani 1 1 d DU
O114 O 0.0815(2) 0.6875(5) 0.0882(3) 0.183(4) Uani 1 1 d DU
C115 C 0.13241(19) 0.8721(5) 0.1338(2) 0.082(3) Uani 1 1 d DU
H115 H 0.1229 0.912 0.1126 0.098 Uiso 1 1 calc R
C116 C 0.16193(19) 0.8937(5) 0.1605(2) 0.071(2) Uani 1 1 d DU
C11 C 0.1770(2) 0.9822(5) 0.1588(2) 0.073(3) Uani 1 1 d .
H11A H 0.1692 1.0076 0.1299 0.088 Uiso 1 1 calc R
H11B H 0.2027 0.9773 0.1606 0.088 Uiso 1 1 calc R
O121 O 0.21882(12) 0.7863(3) 0.28823(15) 0.0693(15) Uani 1 1 d .
C121 C 0.19024(19) 0.7440(5) 0.3016(2) 0.059(2) Uani 1 1 d U
C122 C 0.18325(18) 0.7543(5) 0.3441(2) 0.058(2) Uani 1 1 d U
C123 C 0.15407(19) 0.7106(5) 0.3588(2) 0.068(2) Uani 1 1 d U
H123 H 0.1498 0.7134 0.3888 0.082 Uiso 1 1 calc R
C124 C 0.13177(17) 0.6638(5) 0.3292(2) 0.065(2) Uani 1 1 d DU
S12 S 0.09702(6) 0.60696(16) 0.34553(8) 0.0941(8) Uani 1 1 d DU
O122 O 0.10653(17) 0.5226(4) 0.3534(2) 0.150(3) Uani 1 1 d DU
O123 O 0.08637(18) 0.6461(5) 0.3841(2) 0.158(3) Uani 1 1 d DU
O124 O 0.06999(15) 0.6108(4) 0.3117(2) 0.128(2) Uani 1 1 d DU
C125 C 0.14012(19) 0.6573(5) 0.2846(2) 0.067(2) Uani 1 1 d U
H125 H 0.1254 0.6258 0.2639 0.081 Uiso 1 1 calc R
C126 C 0.17006(19) 0.6976(5) 0.2715(2) 0.061(2) Uani 1 1 d U
C12 C 0.1791(2) 0.6829(5) 0.2247(2) 0.078(3) Uani 1 1 d D
H12A H 0.1711 0.6254 0.2148 0.094 Uiso 1 1 calc R
H12B H 0.2047 0.6853 0.224 0.094 Uiso 1 1 calc R
O131 O 0.23534(13) 0.9509(3) 0.33461(17) 0.0834(17) Uani 1 1 d .
C131 C 0.2047(2) 0.9644(5) 0.3487(2) 0.070(2) Uani 1 1 d U
C132 C 0.1859(2) 1.0438(5) 0.3409(2) 0.073(2) Uani 1 1 d DU
C133 C 0.1556(2) 1.0607(5) 0.3614(2) 0.081(3) Uani 1 1 d U
H133 H 0.1444 1.1145 0.3575 0.097 Uiso 1 1 calc R
C134 C 0.14194(17) 0.9976(5) 0.3877(2) 0.068(2) Uani 1 1 d DU
S13 S 0.10500(6) 1.01702(19) 0.41315(8) 0.0987(8) Uani 1 1 d DU
O132 O 0.11552(16) 1.0399(6) 0.45644(19) 0.159(3) Uani 1 1 d DU
O133 O 0.08557(15) 1.0802(4) 0.38955(19) 0.117(2) Uani 1 1 d DU
O134 O 0.08655(16) 0.9397(4) 0.4135(2) 0.139(3) Uani 1 1 d DU
C135 C 0.1582(2) 0.9196(5) 0.3922(2) 0.075(2) Uani 1 1 d U
H135 H 0.1478 0.8759 0.408 0.09 Uiso 1 1 calc R
C136 C 0.1898(2) 0.9017(5) 0.3741(2) 0.070(2) Uani 1 1 d U
C13 C 0.20457(19) 0.8136(5) 0.3756(2) 0.072(2) Uani 1 1 d .
H13A H 0.205 0.7909 0.4058 0.086 Uiso 1 1 calc R
H13B H 0.2289 0.8156 0.3677 0.086 Uiso 1 1 calc R
O141 O 0.21470(12) 0.9972(3) 0.24545(16) 0.0761(17) Uani 1 1 d .
C141 C 0.1868(2) 1.0479(5) 0.2364(2) 0.070(2) Uani 1 1 d .
C142 C 0.16749(19) 1.0430(5) 0.1944(3) 0.069(2) Uani 1 1 d .
C143 C 0.13687(19) 1.0901(5) 0.1886(3) 0.080(3) Uani 1 1 d .
H143 H 0.1222 1.0818 0.1622 0.096 Uiso 1 1 calc R
C144 C 0.12665(19) 1.1465(5) 0.2177(3) 0.085(3) Uani 1 1 d D
S14 S 0.09047(8) 1.2123(2) 0.21057(11) 0.1690(13) Uani 1 1 d DU
O142 O 0.07905(19) 1.2051(6) 0.1681(2) 0.198(4) Uani 1 1 d DU
O143 O 0.07189(17) 1.2016(5) 0.2465(2) 0.174(3) Uani 1 1 d DU
O144 O 0.1034(2) 1.3055(5) 0.2138(3) 0.230(4) Uani 1 1 d DU
C145 C 0.1451(2) 1.1528(5) 0.2538(3) 0.097(3) Uani 1 1 d .
H145 H 0.1373 1.1908 0.2749 0.117 Uiso 1 1 calc R
C146 C 0.1769(2) 1.1078(6) 0.2658(3) 0.085(3) Uani 1 1 d .
C14 C 0.1974(2) 1.1122(5) 0.3098(3) 0.098(3) Uani 1 1 d D
H14A H 0.1943 1.1692 0.3228 0.118 Uiso 1 1 calc R
H14B H 0.2224 1.1046 0.3062 0.118 Uiso 1 1 calc R
O211 O 0.27213(18) 0.0648(4) 0.19522(19) 0.123(2) Uani 1 1 d .
C211 C 0.3021(2) 0.0421(5) 0.1799(3) 0.089(3) Uani 1 1 d DU
C212 C 0.3166(2) 0.1023(5) 0.1501(3) 0.088(3) Uani 1 1 d DU
C213 C 0.3449(2) 0.0798(5) 0.1327(3) 0.095(3) Uani 1 1 d DU
H213 H 0.3554 0.12 0.1148 0.114 Uiso 1 1 calc R
C214 C 0.3612(2) -0.0044(6) 0.1394(3) 0.108(3) Uani 1 1 d DU
S21 S 0.39746(9) -0.0312(3) 0.11402(14) 0.1960(16) Uani 1 1 d DU
O212 O 0.3893(3) -0.0726(8) 0.0746(3) 0.277(5) Uani 1 1 d DU
O213 O 0.4137(2) 0.0431(6) 0.1012(3) 0.250(4) Uani 1 1 d DU
O214 O 0.4139(2) -0.0987(6) 0.1367(3) 0.233(4) Uani 1 1 d DU
C215 C 0.3477(2) -0.0595(6) 0.1694(3) 0.099(3) Uani 1 1 d DU
H215 H 0.3584 -0.1132 0.1761 0.119 Uiso 1 1 calc R
C216 C 0.3184(2) -0.0341(6) 0.1893(3) 0.094(3) Uani 1 1 d DU
C21 C 0.3074(2) -0.0945(5) 0.2262(2) 0.081(3) Uani 1 1 d .
H21A H 0.2821 -0.0873 0.2286 0.098 Uiso 1 1 calc R
H21B H 0.3113 -0.1545 0.2176 0.098 Uiso 1 1 calc R
O221 O 0.28700(15) 0.2307(4) 0.22558(18) 0.104(2) Uani 1 1 d .
C221 C 0.3131(2) 0.2751(6) 0.2085(3) 0.089(3) Uani 1 1 d .
C222 C 0.3329(3) 0.3384(6) 0.2352(3) 0.106(3) Uani 1 1 d .
C223 C 0.3589(2) 0.3809(5) 0.2170(3) 0.097(3) Uani 1 1 d .
H223 H 0.3715 0.4241 0.2335 0.116 Uiso 1 1 calc R
C224 C 0.3674(2) 0.3623(5) 0.1745(3) 0.095(3) Uani 1 1 d D
S22 S 0.39919(8) 0.4170(2) 0.15122(11) 0.1376(12) Uani 1 1 d DU
O222 O 0.42421(19) 0.4370(6) 0.1824(3) 0.195(3) Uani 1 1 d DU
O223 O 0.4203(2) 0.3569(5) 0.1323(3) 0.191(3) Uani 1 1 d DU
O224 O 0.38478(19) 0.4667(6) 0.1162(3) 0.190(3) Uani 1 1 d DU
C225 C 0.3469(2) 0.2999(6) 0.1496(3) 0.094(3) Uani 1 1 d .
H225 H 0.3525 0.2852 0.121 0.113 Uiso 1 1 calc R
C226 C 0.3186(2) 0.2601(5) 0.1670(3) 0.085(3) Uani 1 1 d .
C22 C 0.3009(2) 0.1898(6) 0.1402(3) 0.110(4) Uani 1 1 d D
H22A H 0.3021 0.2026 0.1087 0.132 Uiso 1 1 calc R
H22B H 0.276 0.1884 0.1456 0.132 Uiso 1 1 calc R
O231 O 0.29120(12) 0.2017(4) 0.30555(17) 0.0884(19) Uani 1 1 d .
C231 C 0.3222(2) 0.2199(6) 0.3253(3) 0.085(3) Uani 1 1 d U
C232 C 0.3393(2) 0.1656(6) 0.3575(3) 0.092(3) Uani 1 1 d U
C233 C 0.3727(2) 0.1817(6) 0.3781(3) 0.106(3) Uani 1 1 d U
H233 H 0.3834 0.1423 0.3988 0.127 Uiso 1 1 calc R
C234 C 0.3894(2) 0.2536(7) 0.3683(3) 0.120(4) Uani 1 1 d DU
S23 S 0.43039(10) 0.2771(4) 0.39344(16) 0.220(2) Uani 1 1 d DU
O232 O 0.4454(2) 0.2050(6) 0.4137(3) 0.234(5) Uani 1 1 d DU
O233 O 0.4494(2) 0.3062(9) 0.3581(3) 0.297(5) Uani 1 1 d DU
O234 O 0.4277(3) 0.3445(7) 0.4178(4) 0.282(6) Uani 1 1 d DU
C235 C 0.3734(3) 0.3077(7) 0.3353(3) 0.120(4) Uani 1 1 d U
H235 H 0.3859 0.3557 0.3262 0.144 Uiso 1 1 calc R
C236 C 0.3403(2) 0.2931(6) 0.3161(3) 0.093(3) Uani 1 1 d DU
C23 C 0.3232(3) 0.3566(7) 0.2806(3) 0.119(4) Uani 1 1 d DU
H23A H 0.2976 0.3534 0.2804 0.143 Uiso 1 1 calc R
H23B H 0.3304 0.4155 0.2888 0.143 Uiso 1 1 calc R
O241 O 0.28700(13) 0.0337(4) 0.28365(16) 0.0895(19) Uani 1 1 d .
C241 C 0.3165(2) -0.0102(6) 0.2968(3) 0.085(3) Uani 1 1 d U
C242 C 0.3263(2) -0.0786(6) 0.2691(3) 0.085(3) Uani 1 1 d U
C243 C 0.3564(2) -0.1178(5) 0.2823(3) 0.090(3) Uani 1 1 d U
H243 H 0.3651 -0.1599 0.2638 0.108 Uiso 1 1 calc R
C244 C 0.37616(19) -0.0983(5) 0.3236(3) 0.094(3) Uani 1 1 d DU
S24 S 0.41281(8) -0.1598(3) 0.34064(15) 0.1784(17) Uani 1 1 d DU
O242 O 0.4135(3) -0.2298(7) 0.3163(4) 0.288(5) Uani 1 1 d DU
O243 O 0.43982(18) -0.1075(6) 0.3551(4) 0.244(5) Uani 1 1 d DU
O244 O 0.4069(2) -0.1947(7) 0.3841(3) 0.255(5) Uani 1 1 d DU
C245 C 0.3637(2) -0.0367(6) 0.3501(3) 0.087(3) Uani 1 1 d U
H245 H 0.3761 -0.0239 0.3776 0.104 Uiso 1 1 calc R
C246 C 0.3339(2) 0.0061(6) 0.3374(3) 0.084(3) Uani 1 1 d U
C24 C 0.3246(2) 0.0790(6) 0.3671(3) 0.100(3) Uani 1 1 d .
H24A H 0.299 0.0837 0.3652 0.12 Uiso 1 1 calc R
H24B H 0.3328 0.0636 0.3977 0.12 Uiso 1 1 calc R
P3 P 0.24686(5) 0.48554(13) 0.11523(6) 0.0635(6) Uani 1 1 d .
C311 C 0.22119(16) 0.5695(4) 0.08822(19) 0.0512(18) Uani 1 1 d DU
C312 C 0.20754(18) 0.5563(5) 0.0457(2) 0.070(2) Uani 1 1 d DU
H312 H 0.2144 0.5084 0.0296 0.084 Uiso 1 1 calc R
C313 C 0.18326(19) 0.6150(4) 0.0267(2) 0.078(2) Uani 1 1 d DU
H313 H 0.1718 0.6043 -0.0016 0.093 Uiso 1 1 calc R
C314 C 0.17600(18) 0.6875(4) 0.0486(2) 0.066(2) Uani 1 1 d DU
H314 H 0.1608 0.729 0.0346 0.079 Uiso 1 1 calc R
C315 C 0.19007(18) 0.7008(4) 0.0900(2) 0.068(2) Uani 1 1 d DU
H315 H 0.1837 0.7498 0.1056 0.082 Uiso 1 1 calc R
C316 C 0.21414(18) 0.6424(4) 0.1101(2) 0.069(2) Uani 1 1 d DU
H316 H 0.2254 0.6534 0.1385 0.083 Uiso 1 1 calc R
C321 C 0.27383(19) 0.4409(4) 0.0770(2) 0.070(2) Uani 1 1 d DU
C322 C 0.29656(18) 0.4948(5) 0.0577(2) 0.079(2) Uani 1 1 d DU
H322 H 0.2973 0.5542 0.064 0.094 Uiso 1 1 calc R
C323 C 0.3187(2) 0.4588(5) 0.0282(2) 0.090(3) Uani 1 1 d DU
H323 H 0.334 0.4943 0.0137 0.108 Uiso 1 1 calc R
C324 C 0.3179(2) 0.3746(5) 0.0207(2) 0.092(3) Uani 1 1 d DU
H324 H 0.3337 0.3511 0.002 0.11 Uiso 1 1 calc R
C325 C 0.2955(2) 0.3215(5) 0.0389(2) 0.086(3) Uani 1 1 d DU
H325 H 0.2952 0.2622 0.0323 0.103 Uiso 1 1 calc R
C326 C 0.2728(2) 0.3554(5) 0.0676(2) 0.080(2) Uani 1 1 d DU
H326 H 0.2568 0.3192 0.0804 0.095 Uiso 1 1 calc R
C331 C 0.27081(18) 0.5243(5) 0.1636(2) 0.071(2) Uani 1 1 d DU
C332 C 0.3059(2) 0.5432(5) 0.1648(2) 0.088(3) Uani 1 1 d DU
H332 H 0.3179 0.5344 0.1395 0.106 Uiso 1 1 calc R
C333 C 0.3235(2) 0.5750(6) 0.2028(2) 0.100(3) Uani 1 1 d DU
H333 H 0.3476 0.5881 0.2033 0.12 Uiso 1 1 calc R
C334 C 0.3069(2) 0.5882(6) 0.2399(2) 0.102(3) Uani 1 1 d DU
H334 H 0.3193 0.6104 0.2658 0.122 Uiso 1 1 calc R
C335 C 0.2720(2) 0.5686(6) 0.2392(2) 0.104(3) Uani 1 1 d DU
H335 H 0.2604 0.5773 0.2648 0.124 Uiso 1 1 calc R
C336 C 0.2532(2) 0.5360(6) 0.2013(2) 0.091(3) Uani 1 1 d DU
H336 H 0.2292 0.5223 0.2012 0.109 Uiso 1 1 calc R
C341 C 0.21781(18) 0.4045(5) 0.1310(2) 0.067(2) Uani 1 1 d DU
C342 C 0.2306(2) 0.3425(4) 0.1605(2) 0.077(2) Uani 1 1 d DU
H342 H 0.2545 0.342 0.1711 0.093 Uiso 1 1 calc R
C343 C 0.2084(2) 0.2815(5) 0.1746(2) 0.098(3) Uani 1 1 d DU
H343 H 0.2169 0.2393 0.1952 0.117 Uiso 1 1 calc R
C344 C 0.1749(2) 0.2822(5) 0.1591(3) 0.109(3) Uani 1 1 d DU
H344 H 0.1595 0.2407 0.1691 0.131 Uiso 1 1 calc R
C345 C 0.1621(2) 0.3423(5) 0.1287(3) 0.108(3) Uani 1 1 d DU
H345 H 0.1384 0.3401 0.1171 0.129 Uiso 1 1 calc R
C346 C 0.18345(19) 0.4052(5) 0.1152(3) 0.084(2) Uani 1 1 d DU
H346 H 0.1745 0.4483 0.0954 0.1 Uiso 1 1 calc R
P4 P 0.25234(6) 0.50957(13) 0.39426(6) 0.0636(6) Uani 1 1 d U
C411 C 0.27659(19) 0.4311(5) 0.4269(2) 0.070(2) Uani 1 1 d DU
C412 C 0.30747(19) 0.4003(5) 0.4125(2) 0.082(2) Uani 1 1 d DU
H412 H 0.3163 0.4217 0.3867 0.098 Uiso 1 1 calc R
C413 C 0.3251(2) 0.3358(5) 0.4381(2) 0.094(3) Uani 1 1 d DU
H413 H 0.3462 0.3131 0.4295 0.112 Uiso 1 1 calc R
C414 C 0.3123(2) 0.3059(5) 0.4749(3) 0.097(3) Uani 1 1 d DU
H414 H 0.3255 0.2661 0.4931 0.116 Uiso 1 1 calc R
C415 C 0.2804(2) 0.3326(5) 0.4862(2) 0.083(2) Uani 1 1 d DU
H415 H 0.2709 0.3073 0.5106 0.099 Uiso 1 1 calc R
C416 C 0.2622(2) 0.3954(5) 0.4627(2) 0.073(2) Uani 1 1 d DU
H416 H 0.2402 0.4141 0.4706 0.088 Uiso 1 1 calc R
C421 C 0.28152(17) 0.5904(4) 0.3787(2) 0.0578(18) Uani 1 1 d DU
C422 C 0.26908(17) 0.6505(4) 0.34728(19) 0.0553(19) Uani 1 1 d DU
H422 H 0.2461 0.6458 0.3334 0.066 Uiso 1 1 calc R
C423 C 0.28990(18) 0.7153(5) 0.3366(2) 0.073(2) Uani 1 1 d DU
H423 H 0.2814 0.7558 0.3151 0.088 Uiso 1 1 calc R
C424 C 0.32245(19) 0.7229(5) 0.3561(2) 0.075(2) Uani 1 1 d DU
H424 H 0.3368 0.7686 0.3482 0.09 Uiso 1 1 calc R
C425 C 0.3351(2) 0.6651(5) 0.3874(2) 0.082(3) Uani 1 1 d DU
H425 H 0.3582 0.6711 0.401 0.098 Uiso 1 1 calc R
C426 C 0.31465(18) 0.5988(5) 0.3991(2) 0.066(2) Uani 1 1 d DU
H426 H 0.3233 0.5593 0.421 0.08 Uiso 1 1 calc R
C431 C 0.22953(18) 0.4638(4) 0.3474(2) 0.061(2) Uani 1 1 d DU
C432 C 0.24014(19) 0.3855(4) 0.3312(2) 0.062(2) Uani 1 1 d DU
H432 H 0.2595 0.356 0.3454 0.075 Uiso 1 1 calc R
C433 C 0.2219(2) 0.3517(5) 0.2939(2) 0.076(2) Uani 1 1 d DU
H433 H 0.2308 0.3011 0.282 0.091 Uiso 1 1 calc R
C434 C 0.19185(19) 0.3858(5) 0.2727(2) 0.068(2) Uani 1 1 d DU
H434 H 0.179 0.3578 0.2488 0.082 Uiso 1 1 calc R
C435 C 0.1818(2) 0.4635(5) 0.2887(2) 0.076(2) Uani 1 1 d DU
H435 H 0.1622 0.4916 0.2741 0.092 Uiso 1 1 calc R
C436 C 0.19927(18) 0.5029(5) 0.3257(2) 0.068(2) Uani 1 1 d DU
H436 H 0.191 0.5553 0.3363 0.082 Uiso 1 1 calc R
C441 C 0.22152(19) 0.5580(5) 0.4275(2) 0.0639(19) Uani 1 1 d DU
C442 C 0.18788(18) 0.5244(5) 0.4285(2) 0.070(2) Uani 1 1 d DU
H442 H 0.1805 0.4766 0.4109 0.085 Uiso 1 1 calc R
C443 C 0.1659(2) 0.5625(5) 0.4556(2) 0.079(2) Uani 1 1 d DU
H443 H 0.1435 0.5387 0.458 0.095 Uiso 1 1 calc R
C444 C 0.17611(19) 0.6363(5) 0.4798(2) 0.072(2) Uani 1 1 d DU
H444 H 0.1605 0.6619 0.4981 0.087 Uiso 1 1 calc R
C445 C 0.2081(2) 0.6711(5) 0.4771(2) 0.078(2) Uani 1 1 d DU
H445 H 0.2146 0.7215 0.493 0.093 Uiso 1 1 calc R
C446 C 0.2315(2) 0.6328(5) 0.4508(2) 0.076(2) Uani 1 1 d DU
H446 H 0.2538 0.6571 0.4487 0.092 Uiso 1 1 calc R
P5 P 0.25024(5) 0.03820(14) 0.51111(6) 0.0665(6) Uani 1 1 d .
C511 C 0.2676(2) 0.1006(5) 0.5587(2) 0.065(2) Uani 1 1 d U
C512 C 0.2981(2) 0.1461(5) 0.5544(2) 0.077(2) Uani 1 1 d U
H512 H 0.3108 0.1395 0.5294 0.093 Uiso 1 1 calc R
C513 C 0.3094(2) 0.2026(6) 0.5890(3) 0.094(3) Uani 1 1 d U
H513 H 0.3296 0.2367 0.5874 0.112 Uiso 1 1 calc R
C514 C 0.2907(2) 0.2068(5) 0.6246(3) 0.085(3) Uani 1 1 d U
H514 H 0.2993 0.2421 0.6484 0.103 Uiso 1 1 calc R
C515 C 0.2603(2) 0.1639(6) 0.6283(3) 0.086(3) Uani 1 1 d U
H515 H 0.2474 0.1712 0.653 0.103 Uiso 1 1 calc R
C516 C 0.2492(2) 0.1091(5) 0.5942(2) 0.074(2) Uani 1 1 d U
H516 H 0.2285 0.077 0.5957 0.089 Uiso 1 1 calc R
C521 C 0.21831(18) -0.0381(5) 0.5276(2) 0.070(2) Uani 1 1 d DU
C522 C 0.22883(19) -0.0850(5) 0.5651(2) 0.079(2) Uani 1 1 d DU
H522 H 0.2503 -0.0747 0.5821 0.095 Uiso 1 1 calc R
C523 C 0.20573(19) -0.1477(5) 0.5758(3) 0.084(3) Uani 1 1 d DU
H523 H 0.2124 -0.1856 0.5994 0.1 Uiso 1 1 calc R
C524 C 0.1739(2) -0.1561(5) 0.5535(2) 0.084(2) Uani 1 1 d DU
H524 H 0.1581 -0.1959 0.564 0.1 Uiso 1 1 calc R
C525 C 0.1633(2) -0.1100(5) 0.5166(2) 0.095(3) Uani 1 1 d DU
H525 H 0.1413 -0.119 0.5005 0.114 Uiso 1 1 calc R
C526 C 0.1867(2) -0.0494(5) 0.5040(2) 0.081(3) Uani 1 1 d DU
H526 H 0.1807 -0.0154 0.4787 0.097 Uiso 1 1 calc R
C531 C 0.28227(17) -0.0257(4) 0.4904(2) 0.059(2) Uani 1 1 d DU
C532 C 0.31416(19) -0.0450(5) 0.5132(2) 0.077(2) Uani 1 1 d DU
H532 H 0.3197 -0.02 0.5413 0.092 Uiso 1 1 calc R
C533 C 0.3384(2) -0.0992(5) 0.4967(2) 0.092(3) Uani 1 1 d DU
H533 H 0.3597 -0.1117 0.5135 0.11 Uiso 1 1 calc R
C534 C 0.3308(2) -0.1343(5) 0.4559(2) 0.083(3) Uani 1 1 d DU
H534 H 0.3472 -0.1705 0.4438 0.1 Uiso 1 1 calc R
C535 C 0.2993(2) -0.1168(5) 0.4324(3) 0.084(3) Uani 1 1 d DU
H535 H 0.2939 -0.1424 0.4044 0.101 Uiso 1 1 calc R
C536 C 0.27537(18) -0.0623(5) 0.4491(2) 0.072(2) Uani 1 1 d DU
H536 H 0.2541 -0.0498 0.4321 0.086 Uiso 1 1 calc R
C541 C 0.23277(18) 0.1096(4) 0.4701(2) 0.055(2) Uani 1 1 d DU
C542 C 0.2526(2) 0.1336(5) 0.4368(2) 0.075(2) Uani 1 1 d DU
H542 H 0.2745 0.1078 0.4341 0.09 Uiso 1 1 calc R
C543 C 0.2394(2) 0.1976(5) 0.4068(3) 0.085(3) Uani 1 1 d DU
H543 H 0.2531 0.215 0.3842 0.102 Uiso 1 1 calc R
C544 C 0.2071(2) 0.2355(5) 0.4095(2) 0.074(2) Uani 1 1 d DU
H544 H 0.198 0.2751 0.3879 0.089 Uiso 1 1 calc R
C545 C 0.1886(2) 0.2146(5) 0.4438(3) 0.087(3) Uani 1 1 d DU
H545 H 0.1669 0.2414 0.447 0.104 Uiso 1 1 calc R
C546 C 0.2022(2) 0.1519(5) 0.4753(2) 0.081(3) Uani 1 1 d DU
H546 H 0.1899 0.1396 0.5 0.097 Uiso 1 1 calc R
Co1 Co 0 0.90662(11) 0.25 0.0610(5) Uani 1 2 d SDU
Cl1 Cl 0.12574(5) 0.90653(17) 0.27316(8) 0.1011(8) Uani 1 1 d U
C10 C 0.08074(19) 0.9074(6) 0.2653(3) 0.125(2) Uani 1 1 d DU
C12A C 0.0676(2) 0.8272(6) 0.2887(3) 0.149(3) Uani 1 1 d DU
H12C H 0.0799 0.776 0.2792 0.179 Uiso 1 1 calc R
H12D H 0.0731 0.8334 0.3208 0.179 Uiso 1 1 calc R
N13A N 0.02991(18) 0.8156(5) 0.2787(3) 0.166(3) Uani 1 1 d DU
H13C H 0.0217 0.8097 0.3062 0.199 Uiso 1 1 calc RD
C14A C 0.01913(17) 0.7377(6) 0.2563(5) 0.192(4) Uani 1 1 d DU
H14C H 0.0254 0.6883 0.2756 0.231 Uiso 1 1 calc R
H14D H 0.0316 0.7317 0.2296 0.231 Uiso 1 1 calc RD
C12B C 0.0698(2) 0.8979(7) 0.2149(3) 0.149(3) Uani 1 1 d DU
H12E H 0.0828 0.9397 0.1985 0.179 Uiso 1 1 calc R
H12F H 0.0759 0.8399 0.2052 0.179 Uiso 1 1 calc R
N13B N 0.03233(17) 0.9121(7) 0.2050(2) 0.160(3) Uani 1 1 d DU
H13D H 0.0272 0.8585 0.1931 0.192 Uiso 1 1 calc RD
C14B C 0.0165(3) 0.9606(8) 0.1686(3) 0.203(4) Uani 1 1 d DU
H14E H 0.0064 0.9202 0.146 0.244 Uiso 1 1 calc R
H14F H 0.035 0.9932 0.1556 0.244 Uiso 1 1 calc R
C12C C 0.0673(2) 0.9855(6) 0.2848(3) 0.140(3) Uani 1 1 d DU
H12G H 0.0779 1.0356 0.2715 0.168 Uiso 1 1 calc R
H12H H 0.0751 0.9859 0.3165 0.168 Uiso 1 1 calc R
N13C N 0.02899(19) 0.9955(6) 0.2792(3) 0.163(3) Uani 1 1 d DU
H13E H 0.0256 1.0419 0.2603 0.195 Uiso 1 1 calc RD
C14C C 0.0130(3) 1.0251(8) 0.3205(3) 0.201(4) Uani 1 1 d DU
H14G H 0.0029 1.0829 0.3156 0.241 Uiso 1 1 calc RD
H14H H 0.0312 1.028 0.3454 0.241 Uiso 1 1 calc R
Co2 Co 0.5 0.12382(12) 0.25 0.0613(5) Uani 1 2 d SDU
Cl2 Cl 0.37652(5) 0.12293(17) 0.25179(8) 0.1068(9) Uani 1 1 d U
C20 C 0.42095(19) 0.1191(6) 0.2503(3) 0.128(2) Uani 1 1 d DU
C22A C 0.4300(2) 0.1918(6) 0.2244(3) 0.149(3) Uani 1 1 d DU
H22C H 0.4189 0.2433 0.2356 0.179 Uiso 1 1 calc R
H22D H 0.4199 0.1829 0.1938 0.179 Uiso 1 1 calc R
N23A N 0.46761(18) 0.2081(5) 0.2242(3) 0.162(3) Uani 1 1 d DU
H23C H 0.471 0.2061 0.1945 0.195 Uiso 1 1 calc RD
C24A C 0.48125(19) 0.2931(6) 0.2380(4) 0.207(4) Uani 1 1 d DU
H24C H 0.4652 0.319 0.2577 0.249 Uiso 1 1 calc R
H24D H 0.4811 0.33 0.2117 0.249 Uiso 1 1 calc R
C22B C 0.4319(2) 0.0400(6) 0.2255(4) 0.170(3) Uani 1 1 d DU
H22E H 0.4223 -0.0112 0.2389 0.204 Uiso 1 1 calc R
H22F H 0.4213 0.0435 0.1948 0.204 Uiso 1 1 calc R
N23B N 0.46865(19) 0.0288(6) 0.2248(3) 0.172(3) Uani 1 1 d DU
H23D H 0.4736 -0.0155 0.2446 0.206 Uiso 1 1 calc RD
C24B C 0.4847(3) -0.0022(7) 0.1839(3) 0.205(4) Uani 1 1 d DU
H24E H 0.4658 -0.0201 0.1616 0.246 Uiso 1 1 calc R
H24F H 0.4994 -0.0528 0.1916 0.246 Uiso 1 1 calc RD
C22C C 0.4363(2) 0.1140(8) 0.2975(3) 0.159(3) Uani 1 1 d DU
H22G H 0.4279 0.1631 0.3139 0.191 Uiso 1 1 calc R
H22H H 0.428 0.0611 0.3108 0.191 Uiso 1 1 calc R
N23C N 0.47425(17) 0.1143(6) 0.3020(2) 0.155(3) Uani 1 1 d DU
H23E H 0.4781 0.1688 0.3134 0.186 Uiso 1 1 calc R
C24C C 0.4931(3) 0.0660(8) 0.3361(3) 0.185(4) Uani 1 1 d DU
H24G H 0.4766 0.0384 0.3545 0.222 Uiso 1 1 calc R
H24H H 0.5083 0.1046 0.355 0.222 Uiso 1 1 calc R
Na1 Na 0.5 0.6414(4) 0.25 0.172(3) Uani 1 2 d SU
Na2 Na 0.01931(8) 0.5127(2) 0.47981(11) 0.0738(11) Uani 0.5 1 d PU
O1 O 0.1333(2) 0.3732(5) 0.3898(4) 0.271(6) Uani 1 1 d .
O2 O 0.1191(4) 0.4938(7) 0.1915(4) 0.316(7) Uani 1 1 d .
O3 O 0.0952(2) 0.7740(5) 0.4425(2) 0.169(3) Uani 1 1 d .
O4 O 0.0899(4) 0.2314(6) 0.3439(4) 0.277(6) Uani 1 1 d .
O5 O 0.0929(3) 0.7261(7) 0.5267(3) 0.240(5) Uani 1 1 d U
O6 O 0.01931(8) 0.5127(2) 0.47981(11) 0.0738(11) Uani 0.5 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
C112 C111 C116 119.8(7) . .
C112 C111 O111 120.1(6) . .
C116 C111 O111 120.1(7) . .
C113 C112 C111 120.8(7) . .
C113 C112 C12 120.2(7) . .
C111 C112 C12 119.0(7) . .
C114 C113 C112 119.9(7) . .
C114 C113 H113 120.1 . .
C112 C113 H113 120.1 . .
C113 C114 C115 119.5(7) . .
C113 C114 S11 120.2(6) . .
C115 C114 S11 120.3(6) . .
O112 S11 O113 108.7(5) . .
O112 S11 O114 111.2(6) . .
O113 S11 O114 110.8(5) . .
O112 S11 C114 108.5(4) . .
O113 S11 C114 110.4(4) . .
O114 S11 C114 107.1(4) . .
C114 C115 C116 121.7(7) . .
C114 C115 H115 119.1 . .
C116 C115 H115 119.1 . .
C115 C116 C111 118.3(8) . .
C115 C116 C11 120.4(7) . .
C111 C116 C11 121.3(7) . .
C116 C11 C142 115.5(6) . .
C116 C11 H11A 108.4 . .
C142 C11 H11A 108.4 . .
C116 C11 H11B 108.4 . .
C142 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C126 C121 C122 123.9(7) . .
C126 C121 O121 118.5(6) . .
C122 C121 O121 117.5(6) . .
C121 C122 C123 118.6(7) . .
C121 C122 C13 122.1(7) . .
C123 C122 C13 119.2(6) . .
C124 C123 C122 120.1(7) . .
C124 C123 H123 119.9 . .
C122 C123 H123 119.9 . .
C123 C124 C125 118.3(6) . .
C123 C124 S12 122.1(5) . .
C125 C124 S12 119.4(6) . .
O122 S12 O124 109.6(5) . .
O122 S12 O123 111.0(5) . .
O124 S12 O123 110.0(4) . .
O122 S12 C124 110.0(4) . .
O124 S12 C124 108.0(4) . .
O123 S12 C124 108.2(4) . .
C126 C125 C124 120.3(7) . .
C126 C125 H125 119.8 . .
C124 C125 H125 119.8 . .
C121 C126 C125 118.5(7) . .
C121 C126 C12 123.5(7) . .
C125 C126 C12 117.9(7) . .
C126 C12 C112 111.0(6) . .
C126 C12 H12A 109.4 . .
C112 C12 H12A 109.4 . .
C126 C12 H12B 109.4 . .
C112 C12 H12B 109.4 . .
H12A C12 H12B 108 . .
O131 C131 C136 119.9(7) . .
O131 C131 C132 122.5(7) . .
C136 C131 C132 117.6(7) . .
C133 C132 C131 121.0(7) . .
C133 C132 C14 116.7(7) . .
C131 C132 C14 122.3(7) . .
C132 C133 C134 119.7(7) . .
C132 C133 H133 120.1 . .
C134 C133 H133 120.1 . .
C135 C134 C133 119.2(7) . .
C135 C134 S13 120.3(6) . .
C133 C134 S13 120.5(6) . .
O132 S13 O133 113.7(5) . .
O132 S13 O134 108.4(5) . .
O133 S13 O134 111.5(4) . .
O132 S13 C134 107.3(4) . .
O133 S13 C134 108.6(4) . .
O134 S13 C134 107.1(4) . .
C134 C135 C136 122.7(7) . .
C134 C135 H135 118.6 . .
C136 C135 H135 118.6 . .
C131 C136 C135 119.4(7) . .
C131 C136 C13 119.0(7) . .
C135 C136 C13 120.9(7) . .
C136 C13 C122 111.3(6) . .
C136 C13 H13A 109.4 . .
C122 C13 H13A 109.4 . .
C136 C13 H13B 109.4 . .
C122 C13 H13B 109.4 . .
H13A C13 H13B 108 . .
O141 C141 C146 122.2(7) . .
O141 C141 C142 119.6(7) . .
C146 C141 C142 118.1(8) . .
C143 C142 C141 116.9(7) . .
C143 C142 C11 120.1(7) . .
C141 C142 C11 122.7(7) . .
C144 C143 C142 124.4(8) . .
C144 C143 H143 117.8 . .
C142 C143 H143 117.8 . .
C145 C144 C143 117.2(8) . .
C145 C144 S14 116.5(7) . .
C143 C144 S14 126.3(7) . .
O142 S14 O143 128.1(5) . .
O142 S14 O144 102.4(6) . .
O143 S14 O144 104.7(6) . .
O142 S14 C144 105.1(5) . .
O143 S14 C144 107.5(4) . .
O144 S14 C144 107.6(5) . .
C144 C145 C146 125.8(9) . .
C144 C145 H145 117.1 . .
C146 C145 H145 117.1 . .
C141 C146 C145 116.8(8) . .
C141 C146 C14 117.7(8) . .
C145 C146 C14 125.0(8) . .
C146 C14 C132 111.7(7) . .
C146 C14 H14A 109.3 . .
C132 C14 H14A 109.3 . .
C146 C14 H14B 109.3 . .
C132 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
O211 C211 C216 123.7(8) . .
O211 C211 C212 116.4(7) . .
C216 C211 C212 119.8(8) . .
C213 C212 C211 117.9(8) . .
C213 C212 C22 119.6(8) . .
C211 C212 C22 122.5(8) . .
C212 C213 C214 123.2(8) . .
C212 C213 H213 118.4 . .
C214 C213 H213 118.4 . .
C215 C214 C213 117.7(7) . .
C215 C214 S21 121.2(7) . .
C213 C214 S21 120.9(6) . .
O212 S21 O214 97.8(7) . .
O212 S21 O213 102.6(7) . .
O214 S21 O213 125.5(6) . .
O212 S21 C214 112.6(6) . .
O214 S21 C214 108.2(5) . .
O213 S21 C214 109.4(5) . .
C216 C215 C214 118.8(8) . .
C216 C215 H215 120.6 . .
C214 C215 H215 120.6 . .
C211 C216 C215 122.3(8) . .
C211 C216 C21 121.8(8) . .
C215 C216 C21 115.7(8) . .
C242 C21 C216 113.5(7) . .
C242 C21 H21A 108.9 . .
C216 C21 H21A 108.9 . .
C242 C21 H21B 108.9 . .
C216 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C226 C221 O221 117.7(8) . .
C226 C221 C222 122.4(9) . .
O221 C221 C222 119.9(8) . .
C223 C222 C221 118.0(8) . .
C223 C222 C23 123.0(9) . .
C221 C222 C23 119.1(9) . .
C222 C223 C224 121.6(9) . .
C222 C223 H223 119.2 . .
C224 C223 H223 119.2 . .
C223 C224 C225 118.0(8) . .
C223 C224 S22 121.6(7) . .
C225 C224 S22 120.2(7) . .
O222 S22 O224 128.9(6) . .
O222 S22 O223 92.5(5) . .
O224 S22 O223 105.1(6) . .
O222 S22 C224 108.6(5) . .
O224 S22 C224 110.5(5) . .
O223 S22 C224 107.8(5) . .
C226 C225 C224 120.8(8) . .
C226 C225 H225 119.6 . .
C224 C225 H225 119.6 . .
C221 C226 C225 118.9(8) . .
C221 C226 C22 123.2(8) . .
C225 C226 C22 116.7(8) . .
C226 C22 C212 113.8(7) . .
C226 C22 H22A 108.8 . .
C212 C22 H22A 108.8 . .
C226 C22 H22B 108.8 . .
C212 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
O231 C231 C236 122.6(8) . .
O231 C231 C232 122.0(8) . .
C236 C231 C232 115.4(9) . .
C233 C232 C231 123.6(9) . .
C233 C232 C24 114.7(9) . .
C231 C232 C24 121.2(8) . .
C234 C233 C232 119.2(9) . .
C234 C233 H233 120.4 . .
C232 C233 H233 120.4 . .
C233 C234 C235 118.4(9) . .
C233 C234 S23 121.1(8) . .
C235 C234 S23 120.5(8) . .
O234 S23 O232 117.1(8) . .
O234 S23 O233 104.5(8) . .
O232 S23 O233 111.9(7) . .
O234 S23 C234 108.0(7) . .
O232 S23 C234 110.4(6) . .
O233 S23 C234 104.0(6) . .
C236 C235 C234 122.0(10) . .
C236 C235 H235 119 . .
C234 C235 H235 119 . .
C235 C236 C231 121.2(9) . .
C235 C236 C23 120.1(9) . .
C231 C236 C23 118.6(8) . .
C222 C23 C236 113.4(8) . .
C222 C23 H23A 108.9 . .
C236 C23 H23A 108.9 . .
C222 C23 H23B 108.9 . .
C236 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
O241 C241 C246 119.7(8) . .
O241 C241 C242 117.5(8) . .
C246 C241 C242 122.5(8) . .
C243 C242 C241 115.6(8) . .
C243 C242 C21 122.3(9) . .
C241 C242 C21 121.4(8) . .
C242 C243 C244 122.3(8) . .
C242 C243 H243 118.9 . .
C244 C243 H243 118.9 . .
C245 C244 C243 118.7(7) . .
C245 C244 S24 121.9(7) . .
C243 C244 S24 119.2(7) . .
O242 S24 O243 128.5(7) . .
O242 S24 O244 102.4(7) . .
O243 S24 O244 96.3(7) . .
O242 S24 C244 110.3(6) . .
O243 S24 C244 109.6(5) . .
O244 S24 C244 106.3(5) . .
C246 C245 C244 120.8(8) . .
C246 C245 H245 119.6 . .
C244 C245 H245 119.6 . .
C245 C246 C241 119.5(9) . .
C245 C246 C24 116.1(8) . .
C241 C246 C24 123.8(8) . .
C232 C24 C246 116.5(7) . .
C232 C24 H24A 108.2 . .
C246 C24 H24A 108.2 . .
C232 C24 H24B 108.2 . .
C246 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
C331 P3 C321 113.1(3) . .
C331 P3 C341 107.8(3) . .
C321 P3 C341 108.6(3) . .
C331 P3 C311 110.7(3) . .
C321 P3 C311 108.4(3) . .
C341 P3 C311 108.1(3) . .
C316 C311 C312 121.0(6) . .
C316 C311 P3 120.8(5) . .
C312 C311 P3 118.1(5) . .
C311 C312 C313 118.4(6) . .
C311 C312 H312 120.8 . .
C313 C312 H312 120.8 . .
C314 C313 C312 120.3(7) . .
C314 C313 H313 119.9 . .
C312 C313 H313 119.9 . .
C315 C314 C313 120.7(7) . .
C315 C314 H314 119.7 . .
C313 C314 H314 119.7 . .
C314 C315 C316 120.2(7) . .
C314 C315 H315 119.9 . .
C316 C315 H315 119.9 . .
C311 C316 C315 119.0(6) . .
C311 C316 H316 120.5 . .
C315 C316 H316 120.5 . .
C326 C321 C322 120.7(7) . .
C326 C321 P3 121.0(6) . .
C322 C321 P3 118.3(5) . .
C321 C322 C323 118.2(7) . .
C321 C322 H322 120.9 . .
C323 C322 H322 120.9 . .
C324 C323 C322 119.8(7) . .
C324 C323 H323 120.1 . .
C322 C323 H323 120.1 . .
C323 C324 C325 122.6(8) . .
C323 C324 H324 118.7 . .
C325 C324 H324 118.7 . .
C324 C325 C326 119.0(7) . .
C324 C325 H325 120.5 . .
C326 C325 H325 120.5 . .
C321 C326 C325 119.6(7) . .
C321 C326 H326 120.2 . .
C325 C326 H326 120.2 . .
C332 C331 C336 119.9(6) . .
C332 C331 P3 121.7(5) . .
C336 C331 P3 118.5(5) . .
C331 C332 C333 120.0(7) . .
C331 C332 H332 120 . .
C333 C332 H332 120 . .
C334 C333 C332 121.4(8) . .
C334 C333 H333 119.3 . .
C332 C333 H333 119.3 . .
C333 C334 C335 119.0(7) . .
C333 C334 H334 120.5 . .
C335 C334 H334 120.5 . .
C334 C335 C336 121.4(7) . .
C334 C335 H335 119.3 . .
C336 C335 H335 119.3 . .
C335 C336 C331 118.4(7) . .
C335 C336 H336 120.8 . .
C331 C336 H336 120.8 . .
C346 C341 C342 120.6(7) . .
C346 C341 P3 120.6(5) . .
C342 C341 P3 118.8(5) . .
C343 C342 C341 119.8(7) . .
C343 C342 H342 120.1 . .
C341 C342 H342 120.1 . .
C344 C343 C342 119.5(8) . .
C344 C343 H343 120.3 . .
C342 C343 H343 120.3 . .
C343 C344 C345 121.1(8) . .
C343 C344 H344 119.4 . .
C345 C344 H344 119.4 . .
C346 C345 C344 120.5(8) . .
C346 C345 H345 119.7 . .
C344 C345 H345 119.7 . .
C341 C346 C345 118.4(7) . .
C341 C346 H346 120.8 . .
C345 C346 H346 120.8 . .
C431 P4 C421 110.5(3) . .
C431 P4 C411 111.6(3) . .
C421 P4 C411 109.0(3) . .
C431 P4 C441 109.0(3) . .
C421 P4 C441 108.5(3) . .
C411 P4 C441 108.2(3) . .
C416 C411 C412 121.8(7) . .
C416 C411 P4 119.2(6) . .
C412 C411 P4 118.6(5) . .
C411 C412 C413 116.8(7) . .
C411 C412 H412 121.6 . .
C413 C412 H412 121.6 . .
C414 C413 C412 121.0(8) . .
C414 C413 H413 119.5 . .
C412 C413 H413 119.5 . .
C413 C414 C415 120.6(8) . .
C413 C414 H414 119.7 . .
C415 C414 H414 119.7 . .
C416 C415 C414 120.8(7) . .
C416 C415 H415 119.6 . .
C414 C415 H415 119.6 . .
C415 C416 C411 118.5(7) . .
C415 C416 H416 120.7 . .
C411 C416 H416 120.7 . .
C426 C421 C422 119.4(6) . .
C426 C421 P4 122.0(5) . .
C422 C421 P4 118.4(5) . .
C423 C422 C421 119.9(6) . .
C423 C422 H422 120.1 . .
C421 C422 H422 120.1 . .
C424 C423 C422 120.7(7) . .
C424 C423 H423 119.7 . .
C422 C423 H423 119.7 . .
C423 C424 C425 120.4(7) . .
C423 C424 H424 119.8 . .
C425 C424 H424 119.8 . .
C426 C425 C424 120.4(7) . .
C426 C425 H425 119.8 . .
C424 C425 H425 119.8 . .
C425 C426 C421 119.2(7) . .
C425 C426 H426 120.4 . .
C421 C426 H426 120.4 . .
C432 C431 C436 117.7(6) . .
C432 C431 P4 120.4(5) . .
C436 C431 P4 121.8(5) . .
C433 C432 C431 119.0(7) . .
C433 C432 H432 120.5 . .
C431 C432 H432 120.5 . .
C434 C433 C432 125.2(7) . .
C434 C433 H433 117.4 . .
C432 C433 H433 117.4 . .
C433 C434 C435 115.2(7) . .
C433 C434 H434 122.4 . .
C435 C434 H434 122.4 . .
C434 C435 C436 122.9(7) . .
C434 C435 H435 118.5 . .
C436 C435 H435 118.5 . .
C435 C436 C431 119.8(7) . .
C435 C436 H436 120.1 . .
C431 C436 H436 120.1 . .
C442 C441 C446 120.6(7) . .
C442 C441 P4 121.0(5) . .
C446 C441 P4 118.3(6) . .
C443 C442 C441 118.3(7) . .
C443 C442 H442 120.9 . .
C441 C442 H442 120.9 . .
C442 C443 C444 120.9(8) . .
C442 C443 H443 119.5 . .
C444 C443 H443 119.5 . .
C445 C444 C443 120.6(7) . .
C445 C444 H444 119.7 . .
C443 C444 H444 119.7 . .
C444 C445 C446 120.0(7) . .
C444 C445 H445 120 . .
C446 C445 H445 120 . .
C445 C446 C441 119.4(7) . .
C445 C446 H446 120.3 . .
C441 C446 H446 120.3 . .
C531 P5 C541 109.8(3) . .
C531 P5 C521 104.1(3) . .
C541 P5 C521 112.9(3) . .
C531 P5 C511 112.1(4) . .
C541 P5 C511 108.3(3) . .
C521 P5 C511 109.6(3) . .
C516 C511 C512 122.3(7) . .
C516 C511 P5 120.7(6) . .
C512 C511 P5 116.5(5) . .
C511 C512 C513 116.8(7) . .
C511 C512 H512 121.6 . .
C513 C512 H512 121.6 . .
C514 C513 C512 118.6(8) . .
C514 C513 H513 120.7 . .
C512 C513 H513 120.7 . .
C515 C514 C513 124.5(8) . .
C515 C514 H514 117.8 . .
C513 C514 H514 117.8 . .
C514 C515 C516 116.6(8) . .
C514 C515 H515 121.7 . .
C516 C515 H515 121.7 . .
C511 C516 C515 121.0(8) . .
C511 C516 H516 119.5 . .
C515 C516 H516 119.5 . .
C526 C521 C522 122.8(7) . .
C526 C521 P5 122.1(5) . .
C522 C521 P5 115.0(5) . .
C523 C522 C521 115.3(7) . .
C523 C522 H522 122.4 . .
C521 C522 H522 122.4 . .
C524 C523 C522 121.4(7) . .
C524 C523 H523 119.3 . .
C522 C523 H523 119.3 . .
C523 C524 C525 123.5(7) . .
C523 C524 H524 118.2 . .
C525 C524 H524 118.2 . .
C524 C525 C526 115.8(7) . .
C524 C525 H525 122.1 . .
C526 C525 H525 122.1 . .
C521 C526 C525 120.9(7) . .
C521 C526 H526 119.6 . .
C525 C526 H526 119.6 . .
C532 C531 C536 116.8(6) . .
C532 C531 P5 124.3(5) . .
C536 C531 P5 118.9(5) . .
C531 C532 C533 122.9(7) . .
C531 C532 H532 118.6 . .
C533 C532 H532 118.6 . .
C534 C533 C532 118.9(8) . .
C534 C533 H533 120.5 . .
C532 C533 H533 120.5 . .
C533 C534 C535 119.7(7) . .
C533 C534 H534 120.1 . .
C535 C534 H534 120.1 . .
C534 C535 C536 120.9(7) . .
C534 C535 H535 119.6 . .
C536 C535 H535 119.6 . .
C535 C536 C531 120.7(7) . .
C535 C536 H536 119.6 . .
C531 C536 H536 119.6 . .
C546 C541 C542 119.6(7) . .
C546 C541 P5 119.8(5) . .
C542 C541 P5 119.7(6) . .
C541 C542 C543 118.8(7) . .
C541 C542 H542 120.6 . .
C543 C542 H542 120.6 . .
C544 C543 C542 121.9(7) . .
C544 C543 H543 119 . .
C542 C543 H543 119 . .
C545 C544 C543 118.7(7) . .
C545 C544 H544 120.7 . .
C543 C544 H544 120.7 . .
C544 C545 C546 119.8(8) . .
C544 C545 H545 120.1 . .
C546 C545 H545 120.1 . .
C541 C546 C545 120.9(7) . .
C541 C546 H546 119.6 . .
C545 C546 H546 119.6 . .
N13B Co1 N13B 175.0(7) 4_556 .
N13B Co1 N13C 91.3(4) 4_556 .
N13B Co1 N13C 85.1(4) . .
N13B Co1 N13C 85.1(4) 4_556 4_556
N13B Co1 N13C 91.3(4) . 4_556
N13C Co1 N13C 88.8(5) . 4_556
N13B Co1 N13A 95.9(4) 4_556 .
N13B Co1 N13A 87.8(4) . .
N13C Co1 N13A 91.5(4) . .
N13C Co1 N13A 178.9(4) 4_556 .
N13B Co1 N13A 87.8(4) 4_556 4_556
N13B Co1 N13A 95.9(4) . 4_556
N13C Co1 N13A 178.9(4) . 4_556
N13C Co1 N13A 91.5(4) 4_556 4_556
N13A Co1 N13A 88.2(5) . 4_556
C12C C10 C12A 109.9(7) . .
C12C C10 C12B 113.9(8) . .
C12A C10 C12B 108.0(7) . .
C12C C10 Cl1 109.6(6) . .
C12A C10 Cl1 107.2(6) . .
C12B C10 Cl1 107.9(6) . .
N13A C12A C10 111.3(7) . .
N13A C12A H12C 109.4 . .
C10 C12A H12C 109.4 . .
N13A C12A H12D 109.4 . .
C10 C12A H12D 109.4 . .
H12C C12A H12D 108 . .
C14A N13A C12A 116.0(7) . .
C14A N13A Co1 105.5(6) . .
C12A N13A Co1 121.7(6) . .
C14A N13A H13C 103.8 . .
C12A N13A H13C 103.8 . .
Co1 N13A H13C 103.8 . .
N13A C14A C14A 110.9(7) . 4_556
N13A C14A H14C 109.5 . .
C14A C14A H14C 109.5 4_556 .
N13A C14A H14D 109.5 . .
C14A C14A H14D 109.5 4_556 .
H14C C14A H14D 108.1 . .
N13B C12B C10 110.8(7) . .
N13B C12B H12E 109.5 . .
C10 C12B H12E 109.5 . .
N13B C12B H12F 109.5 . .
C10 C12B H12F 109.5 . .
H12E C12B H12F 108.1 . .
C14B N13B C12B 125.3(8) . .
C14B N13B Co1 108.6(6) . .
C12B N13B Co1 122.3(6) . .
C14B N13B H13D 96.5 . .
C12B N13B H13D 96.5 . .
Co1 N13B H13D 96.5 . .
N13B C14B C14C 115.7(8) . 4_556
N13B C14B H14E 108.3 . .
C14C C14B H14E 108.3 4_556 .
N13B C14B H14F 108.3 . .
C14C C14B H14F 108.4 4_556 .
H14E C14B H14F 107.4 . .
C10 C12C N13C 115.2(7) . .
C10 C12C H12G 108.5 . .
N13C C12C H12G 108.5 . .
C10 C12C H12H 108.5 . .
N13C C12C H12H 108.5 . .
H12G C12C H12H 107.5 . .
C12C N13C C14C 114.6(8) . .
C12C N13C Co1 120.0(6) . .
C14C N13C Co1 109.6(6) . .
C12C N13C H13E 103.4 . .
C14C N13C H13E 103.4 . .
Co1 N13C H13E 103.4 . .
N13C C14C C14B 109.7(8) . 4_556
N13C C14C H14G 109.7 . .
C14B C14C H14G 109.7 4_556 .
N13C C14C H14H 109.7 . .
C14B C14C H14H 109.7 4_556 .
H14G C14C H14H 108.2 . .
N23A Co2 N23A 93.9(5) 4_656 .
N23A Co2 N23C 94.4(4) 4_656 .
N23A Co2 N23C 91.6(4) . .
N23A Co2 N23C 91.6(4) 4_656 4_656
N23A Co2 N23C 94.4(4) . 4_656
N23C Co2 N23C 171.2(6) . 4_656
N23A Co2 N23B 175.7(4) 4_656 .
N23A Co2 N23B 90.4(4) . .
N23C Co2 N23B 85.6(3) . .
N23C Co2 N23B 88.0(3) 4_656 .
N23A Co2 N23B 90.4(4) 4_656 4_656
N23A Co2 N23B 175.7(4) . 4_656
N23C Co2 N23B 88.0(3) . 4_656
N23C Co2 N23B 85.6(3) 4_656 4_656
N23B Co2 N23B 85.3(5) . 4_656
C22A C20 C22C 118.2(8) . .
C22A C20 C22B 105.7(7) . .
C22C C20 C22B 109.2(8) . .
C22A C20 Cl2 106.3(6) . .
C22C C20 Cl2 106.1(6) . .
C22B C20 Cl2 111.4(6) . .
C20 C22A N23A 115.3(7) . .
C20 C22A H22C 108.4 . .
N23A C22A H22C 108.4 . .
C20 C22A H22D 108.4 . .
N23A C22A H22D 108.4 . .
H22C C22A H22D 107.5 . .
C24A N23A C22A 118.6(8) . .
C24A N23A Co2 107.4(6) . .
C22A N23A Co2 118.5(6) . .
C24A N23A H23C 103.3 . .
C22A N23A H23C 103.3 . .
Co2 N23A H23C 103.3 . .
N23A C24A C24A 115.1(4) . 4_656
N23A C24A H24C 108.5 . .
C24A C24A H24C 108.5 4_656 .
N23A C24A H24D 108.5 . .
C24A C24A H24D 108.5 4_656 .
H24C C24A H24D 107.5 . .
N23B C22B C20 115.3(8) . .
N23B C22B H22E 108.4 . .
C20 C22B H22E 108.4 . .
N23B C22B H22F 108.4 . .
C20 C22B H22F 108.5 . .
H22E C22B H22F 107.5 . .
C22B N23B C24B 122.0(8) . .
C22B N23B Co2 117.5(6) . .
C24B N23B Co2 105.8(5) . .
C22B N23B H23D 102.9 . .
C24B N23B H23D 102.9 . .
Co2 N23B H23D 102.9 . .
N23B C24B C24C 113.0(8) . 4_656
N23B C24B H24E 109 . .
C24C C24B H24E 109 4_656 .
N23B C24B H24F 109 . .
C24C C24B H24F 109 4_656 .
H24E C24B H24F 107.8 . .
N23C C22C C20 112.9(7) . .
N23C C22C H22G 109 . .
C20 C22C H22G 109 . .
N23C C22C H22H 109 . .
C20 C22C H22H 109 . .
H22G C22C H22H 107.8 . .
C24C N23C C22C 120.3(8) . .
C24C N23C Co2 111.8(6) . .
C22C N23C Co2 120.3(6) . .
C24C N23C H23E 99.2 . .
C22C N23C H23E 99.2 . .
Co2 N23C H23E 99.2 . .
N23C C24C C24B 109.9(7) . 4_656
N23C C24C H24G 109.7 . .
C24B C24C H24G 109.7 4_656 .
N23C C24C H24H 109.7 . .
C24B C24C H24H 109.7 4_656 .
H24G C24C H24H 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O111 C111 1.408(8) .
C111 C112 1.383(9) .
C111 C116 1.394(9) .
C112 C113 1.373(9) .
C112 C12 1.604(9) .
C113 C114 1.374(9) .
C113 H113 0.95 .
C114 C115 1.376(9) .
C114 S11 1.723(7) .
S11 O112 1.408(7) .
S11 O113 1.409(6) .
S11 O114 1.435(7) .
C115 C116 1.378(9) .
C115 H115 0.95 .
C116 C11 1.505(10) .
C11 C142 1.521(10) .
C11 H11A 0.99 .
C11 H11B 0.99 .
O121 C121 1.381(8) .
C121 C126 1.360(9) .
C121 C122 1.364(9) .
C122 C123 1.426(9) .
C122 C13 1.522(9) .
C123 C124 1.397(9) .
C123 H123 0.95 .
C124 C125 1.437(9) .
C124 S12 1.723(7) .
S12 O122 1.387(6) .
S12 O124 1.399(6) .
S12 O123 1.427(6) .
C125 C126 1.408(10) .
C125 H125 0.95 .
C126 C12 1.523(9) .
C12 H12A 0.99 .
C12 H12B 0.99 .
O131 C131 1.312(8) .
C131 C136 1.411(10) .
C131 C132 1.449(10) .
C132 C133 1.402(10) .
C132 C14 1.527(9) .
C133 C134 1.411(10) .
C133 H133 0.95 .
C134 C135 1.375(10) .
C134 S13 1.715(7) .
S13 O132 1.396(6) .
S13 O133 1.400(6) .
S13 O134 1.405(7) .
C135 C136 1.412(10) .
C135 H135 0.95 .
C136 C13 1.493(10) .
C13 H13A 0.99 .
C13 H13B 0.99 .
O141 C141 1.343(9) .
C141 C146 1.379(11) .
C141 C142 1.425(10) .
C142 C143 1.390(10) .
C143 C144 1.341(11) .
C143 H143 0.95 .
C144 C145 1.259(11) .
C144 S14 1.732(7) .
S14 O142 1.337(7) .
S14 O143 1.378(7) .
S14 O144 1.544(8) .
C145 C146 1.432(11) .
C145 H145 0.95 .
C146 C14 1.499(11) .
C14 H14A 0.99 .
C14 H14B 0.99 .
O211 C211 1.335(10) .
C211 C216 1.369(10) .
C211 C212 1.461(10) .
C212 C213 1.308(10) .
C212 C22 1.518(10) .
C213 C214 1.468(10) .
C213 H213 0.95 .
C214 C215 1.397(10) .
C214 S21 1.715(8) .
S21 O212 1.380(9) .
S21 O214 1.384(8) .
S21 O213 1.396(8) .
C215 C216 1.392(10) .
C215 H215 0.95 .
C216 C21 1.564(11) .
C21 C242 1.463(10) .
C21 H21A 0.99 .
C21 H21B 0.99 .
O221 C221 1.369(10) .
C221 C226 1.331(11) .
C221 C222 1.454(12) .
C222 C223 1.365(12) .
C222 C23 1.500(12) .
C223 C224 1.403(12) .
C223 H223 0.95 .
C224 C225 1.430(11) .
C224 S22 1.707(8) .
S22 O222 1.330(7) .
S22 O224 1.396(7) .
S22 O223 1.406(8) .
C225 C226 1.405(12) .
C225 H225 0.95 .
C226 C22 1.498(11) .
C22 H22A 0.99 .
C22 H22B 0.99 .
O231 C231 1.319(9) .
C231 C236 1.384(12) .
C231 C232 1.415(11) .
C232 C233 1.403(11) .
C232 C24 1.510(12) .
C233 C234 1.347(13) .
C233 H233 0.95 .
C234 C235 1.416(13) .
C234 S23 1.730(8) .
S23 O234 1.303(10) .
S23 O232 1.388(9) .
S23 O233 1.439(9) .
C235 C236 1.374(11) .
C235 H235 0.95 .
C236 C23 1.572(11) .
C23 H23A 0.99 .
C23 H23B 0.99 .
O241 C241 1.357(9) .
C241 C246 1.379(11) .
C241 C242 1.440(12) .
C242 C243 1.342(11) .
C243 C244 1.448(11) .
C243 H243 0.95 .
C244 C245 1.376(11) .
C244 S24 1.750(7) .
S24 O242 1.327(9) .
S24 O243 1.365(8) .
S24 O244 1.476(9) .
C245 C246 1.356(11) .
C245 H245 0.95 .
C246 C24 1.521(12) .
C24 H24A 0.99 .
C24 H24B 0.99 .
P3 C331 1.776(7) .
P3 C321 1.781(7) .
P3 C341 1.790(7) .
P3 C311 1.799(6) .
C311 C316 1.365(8) .
C311 C312 1.373(8) .
C312 C313 1.399(8) .
C312 H312 0.95 .
C313 C314 1.361(8) .
C313 H313 0.95 .
C314 C315 1.345(8) .
C314 H314 0.95 .
C315 C316 1.403(8) .
C315 H315 0.95 .
C316 H316 0.95 .
C321 C326 1.370(8) .
C321 C322 1.390(8) .
C322 C323 1.417(9) .
C322 H322 0.95 .
C323 C324 1.338(9) .
C323 H323 0.95 .
C324 C325 1.357(9) .
C324 H324 0.95 .
C325 C326 1.405(9) .
C325 H325 0.95 .
C326 H326 0.95 .
C331 C332 1.384(8) .
C331 C336 1.407(8) .
C332 C333 1.385(8) .
C332 H332 0.95 .
C333 C334 1.373(9) .
C333 H333 0.95 .
C334 C335 1.380(9) .
C334 H334 0.95 .
C335 C336 1.402(9) .
C335 H335 0.95 .
C336 H336 0.95 .
C341 C346 1.367(8) .
C341 C342 1.385(8) .
C342 C343 1.380(9) .
C342 H342 0.95 .
C343 C344 1.333(9) .
C343 H343 0.95 .
C344 C345 1.380(9) .
C344 H344 0.95 .
C345 C346 1.372(9) .
C345 H345 0.95 .
C346 H346 0.95 .
P4 C431 1.762(7) .
P4 C421 1.789(7) .
P4 C411 1.791(7) .
P4 C441 1.804(7) .
C411 C416 1.393(8) .
C411 C412 1.394(9) .
C412 C413 1.413(8) .
C412 H412 0.95 .
C413 C414 1.356(9) .
C413 H413 0.95 .
C414 C415 1.373(9) .
C414 H414 0.95 .
C415 C416 1.373(8) .
C415 H415 0.95 .
C416 H416 0.95 .
C421 C426 1.374(8) .
C421 C422 1.399(8) .
C422 C423 1.354(8) .
C422 H422 0.95 .
C423 C424 1.343(8) .
C423 H423 0.95 .
C424 C425 1.375(9) .
C424 H424 0.95 .
C425 C426 1.373(9) .
C425 H425 0.95 .
C426 H426 0.95 .
C431 C432 1.399(8) .
C431 C436 1.426(8) .
C432 C433 1.387(8) .
C432 H432 0.95 .
C433 C434 1.381(9) .
C433 H433 0.95 .
C434 C435 1.383(9) .
C434 H434 0.95 .
C435 C436 1.405(9) .
C435 H435 0.95 .
C436 H436 0.95 .
C441 C442 1.403(9) .
C441 C446 1.406(9) .
C442 C443 1.380(9) .
C442 H442 0.95 .
C443 C444 1.408(9) .
C443 H443 0.95 .
C444 C445 1.360(9) .
C444 H444 0.95 .
C445 C446 1.399(9) .
C445 H445 0.95 .
C446 H446 0.95 .
P5 C531 1.755(7) .
P5 C541 1.767(7) .
P5 C521 1.822(7) .
P5 C511 1.826(7) .
C511 C516 1.362(10) .
C511 C512 1.394(10) .
C512 C513 1.417(10) .
C512 H512 0.95 .
C513 C514 1.368(11) .
C513 H513 0.95 .
C514 C515 1.364(11) .
C514 H514 0.95 .
C515 C516 1.387(10) .
C515 H515 0.95 .
C516 H516 0.95 .
C521 C526 1.366(8) .
C521 C522 1.391(8) .
C522 C523 1.388(9) .
C522 H522 0.95 .
C523 C524 1.352(8) .
C523 H523 0.95 .
C524 C525 1.371(9) .
C524 H524 0.95 .
C525 C526 1.391(9) .
C525 H525 0.95 .
C526 H526 0.95 .
C531 C532 1.388(8) .
C531 C536 1.392(8) .
C532 C533 1.392(9) .
C532 H532 0.95 .
C533 C534 1.373(9) .
C533 H533 0.95 .
C534 C535 1.380(9) .
C534 H534 0.95 .
C535 C536 1.390(9) .
C535 H535 0.95 .
C536 H536 0.95 .
C541 C546 1.375(9) .
C541 C542 1.383(9) .
C542 C543 1.420(9) .
C542 H542 0.95 .
C543 C544 1.393(9) .
C543 H543 0.95 .
C544 C545 1.364(9) .
C544 H544 0.95 .
C545 C546 1.439(9) .
C545 H545 0.95 .
C546 H546 0.95 .
Co1 N13B 1.946(7) 4_556
Co1 N13B 1.946(7) .
Co1 N13C 1.949(8) .
Co1 N13C 1.949(8) 4_556
Co1 N13A 1.986(8) .
Co1 N13A 1.986(8) 4_556
Cl1 C10 1.730(8) .
C10 C12C 1.477(10) .
C10 C12A 1.555(11) .
C10 C12B 1.568(10) .
C12A N13A 1.469(9) .
C12A H12C 0.99 .
C12A H12D 0.99 .
N13A C14A 1.443(11) .
N13A H13C 0.93 .
C14A C14A 1.489(12) 4_556
C14A H14C 0.99 .
C14A H14D 0.99 .
C12B N13B 1.466(9) .
C12B H12E 0.99 .
C12B H12F 0.99 .
N13B C14B 1.438(10) .
N13B H13D 0.93 .
C14B C14C 1.580(11) 4_556
C14B H14E 0.99 .
C14B H14F 0.99 .
C12C N13C 1.481(9) .
C12C H12G 0.99 .
C12C H12H 0.99 .
N13C C14C 1.530(10) .
N13C H13E 0.93 .
C14C C14B 1.580(11) 4_556
C14C H14G 0.99 .
C14C H14H 0.99 .
Co2 N23A 1.935(8) 4_656
Co2 N23A 1.935(7) .
Co2 N23C 1.962(7) .
Co2 N23C 1.962(7) 4_656
Co2 N23B 2.023(8) .
Co2 N23B 2.023(8) 4_656
Cl2 C20 1.720(7) .
C20 C22A 1.449(10) .
C20 C22C 1.511(10) .
C20 C22B 1.535(11) .
C22A N23A 1.475(9) .
C22A H22C 0.99 .
C22A H22D 0.99 .
N23A C24A 1.479(11) .
N23A H23C 0.93 .
C24A C24A 1.560(13) 4_656
C24A H24C 0.99 .
C24A H24D 0.99 .
C22B N23B 1.429(9) .
C22B H22E 0.99 .
C22B H22F 0.99 .
N23B C24B 1.529(9) .
N23B H23D 0.93 .
C24B C24C 1.534(10) 4_656
C24B H24E 0.99 .
C24B H24F 0.99 .
C22C N23C 1.457(9) .
C22C H22G 0.99 .
C22C H22H 0.99 .
N23C C24C 1.430(10) .
N23C H23E 0.93 .
C24C C24B 1.534(10) 4_656
C24C H24G 0.99 .
C24C H24H 0.99 .
Na2 Na2 2.064(5) 3_566
Na2 O6 2.064(5) 3_566
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 0.000 -0.016 -0.005 2249 588 ' '
2 0.500 0.706 0.104 2995 804 ' '
3 0.140 0.891 0.039 8 2 ' '
4 0.860 0.891 0.461 7 2 ' '
5 0.140 0.109 0.539 8 3 ' '
6 0.860 0.109 0.961 7 2 ' '
