#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121784.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_4121784
loop_
_publ_author_name
'Dai, Feng-Rong'
'Sambasivam, Uma'
'Hammerstrom, Alex J.'
'Wang, Zhenqiang'
_publ_section_title
;
 Synthetic Supercontainers Exhibit Distinct Solution versus Solid State
 Guest-Binding Behavior.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7480
_journal_page_last               7491
_journal_paper_doi               10.1021/ja502839b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C336 H324 Ni24 O126 S24'
_chemical_formula_weight         8556.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   40.715(2)
_cell_length_b                   40.715(2)
_cell_length_c                   80.041(8)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.29
_cell_volume                     114908(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_number            329649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26424
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.70
_platon_squeeze_details
;
;
_refine_diff_density_max         4.370
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1552
_refine_ls_number_reflns         44737
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2099
_refine_ls_R_factor_gt           0.1564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4164
_refine_ls_wR_factor_ref         0.4916
_reflns_number_gt                21402
_reflns_number_total             44737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja502839b_si_003.cif
_cod_data_source_block           MOSC-II-tBu-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121782--4121788.cif.
;
_cod_original_cell_volume        114906(14)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4121784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni1 Ni 0.42460(3) 0.17467(3) 0.050774(12) 0.0573(3) Uani 1 1 d .
Ni2 Ni 0.46867(3) 0.15065(3) 0.029269(12) 0.0599(3) Uani 1 1 d .
Ni3 Ni 0.49281(2) 0.21883(3) 0.008337(13) 0.0596(3) Uani 1 1 d .
Ni4 Ni 0.44811(3) 0.24214(3) 0.029319(12) 0.0571(3) Uani 1 1 d .
Ni5 Ni 0.65114(2) 0.13435(2) 0.160845(11) 0.0533(3) Uani 1 1 d .
Ni6 Ni 0.58304(3) 0.08886(3) 0.139706(11) 0.0542(3) Uani 1 1 d .
Ni7 Ni 0.53938(3) 0.11388(2) 0.160589(11) 0.0530(3) Uani 1 1 d .
Ni8 Ni 0.60705(3) 0.15947(2) 0.181275(12) 0.0548(3) Uani 1 1 d .
S1 S 0.33902(6) 0.11931(6) 0.05157(3) 0.0683(5) Uani 1 1 d .
S2 S 0.42229(6) 0.07500(6) 0.01119(3) 0.0732(6) Uani 1 1 d .
S3 S 0.47011(7) 0.20333(7) -0.02845(3) 0.0737(6) Uani 1 1 d .
S4 S 0.38437(6) 0.24649(6) 0.01122(3) 0.0629(5) Uani 1 1 d .
S5 S 0.68020(5) 0.08930(6) 0.18031(3) 0.0689(6) Uani 1 1 d .
S6 S 0.55304(6) 0.00329(6) 0.14040(3) 0.0687(6) Uani 1 1 d .
S7 S 0.47061(6) 0.05141(6) 0.17884(3) 0.0627(5) Uani 1 1 d .
S8 S 0.59813(6) 0.13867(7) 0.21825(3) 0.0751(6) Uani 1 1 d .
O1 O 0.47140(13) 0.20490(14) 0.03388(6) 0.0618(13) Uani 1 1 d .
O2 O 0.37214(18) 0.14010(17) 0.06145(7) 0.0838(17) Uani 1 1 d .
O3 O 0.30487(15) 0.09574(16) 0.06039(7) 0.0808(16) Uani 1 1 d .
O4 O 0.41328(15) 0.12984(15) 0.03536(7) 0.0717(14) Uani 1 1 d .
O5 O 0.45275(17) 0.09435(17) 0.02172(7) 0.0782(15) Uani 1 1 d .
O6 O 0.41461(18) 0.03790(18) 0.00740(9) 0.095(2) Uani 1 1 d .
O7 O 0.45836(13) 0.16071(13) 0.00522(7) 0.0653(14) Uani 1 1 d .
O8 O 0.50180(19) 0.22354(19) -0.01723(8) 0.0885(18) Uani 1 1 d .
O9 O 0.4782(2) 0.2091(2) -0.04606(7) 0.098(2) Uani 1 1 d .
O10 O 0.44585(13) 0.22413(14) 0.00516(7) 0.0662(13) Uani 1 1 d .
O11 O 0.41618(16) 0.26665(15) 0.02163(7) 0.0713(14) Uani 1 1 d .
O12 O 0.36405(16) 0.26563(16) 0.00705(7) 0.0786(16) Uani 1 1 d .
O13 O 0.39790(13) 0.19302(13) 0.03417(6) 0.0586(12) Uani 1 1 d .
O14 O 0.60009(13) 0.13614(13) 0.15620(5) 0.0558(12) Uani 1 1 d .
O15 O 0.69062(13) 0.11971(15) 0.16908(7) 0.0662(14) Uani 1 1 d .
O16 O 0.70924(17) 0.08127(18) 0.18524(8) 0.0863(17) Uani 1 1 d .
O17 O 0.61601(15) 0.07814(14) 0.15596(6) 0.0676(14) Uani 1 1 d .
O18 O 0.56434(14) 0.03455(15) 0.12999(6) 0.0656(13) Uani 1 1 d .
O19 O 0.54134(17) -0.03258(17) 0.13231(8) 0.0872(17) Uani 1 1 d .
O20 O 0.53719(15) 0.06373(14) 0.15569(6) 0.0670(14) Uani 1 1 d .
O21 O 0.48208(14) 0.08159(14) 0.16737(7) 0.0658(13) Uani 1 1 d .
O22 O 0.43074(15) 0.03129(15) 0.18301(7) 0.0746(15) Uani 1 1 d .
O23 O 0.55546(13) 0.11188(13) 0.18467(6) 0.0562(12) Uani 1 1 d .
O24 O 0.60959(17) 0.16932(18) 0.20719(7) 0.0829(17) Uani 1 1 d .
O25 O 0.60230(17) 0.14873(19) 0.23553(8) 0.0920(19) Uani 1 1 d .
O26 O 0.63155(14) 0.12679(14) 0.18502(7) 0.0640(13) Uani 1 1 d .
O27 O 0.44888(18) 0.15889(16) 0.06801(7) 0.0778(16) Uani 1 1 d .
O28 O 0.48064(16) 0.13847(17) 0.05173(7) 0.0757(15) Uani 1 1 d .
O29 O 0.52185(16) 0.1644(2) 0.02490(8) 0.0837(17) Uani 1 1 d .
O30 O 0.54109(14) 0.21808(17) 0.01005(8) 0.0799(16) Uani 1 1 d .
O31 O 0.52785(15) 0.27406(16) 0.00984(9) 0.0826(17) Uani 1 1 d .
O32 O 0.49377(18) 0.29198(15) 0.02521(8) 0.0821(17) Uani 1 1 d .
O33 O 0.45186(16) 0.26436(14) 0.05165(7) 0.0712(15) Uani 1 1 d .
O34 O 0.43180(16) 0.21312(16) 0.06792(7) 0.0725(15) Uani 1 1 d .
O35 O 0.67514(14) 0.14380(14) 0.13851(7) 0.0673(13) Uani 1 1 d .
O36 O 0.62318(16) 0.11142(17) 0.12229(7) 0.0739(16) Uani 1 1 d .
O37 O 0.55404(16) 0.09684(16) 0.12194(7) 0.0722(15) Uani 1 1 d .
O38 O 0.52297(16) 0.11830(15) 0.13804(7) 0.0675(14) Uani 1 1 d .
O39 O 0.53445(17) 0.15922(15) 0.16446(7) 0.0725(15) Uani 1 1 d .
O40 O 0.58665(17) 0.19464(14) 0.17931(8) 0.0757(15) Uani 1 1 d .
O41 O 0.65606(15) 0.20742(15) 0.17923(7) 0.0754(15) Uani 1 1 d .
O42 O 0.68949(16) 0.18859(15) 0.16403(7) 0.0751(15) Uani 1 1 d .
C1 C 0.38218(17) 0.09938(17) 0.03102(8) 0.0410(14) Uani 1 1 d .
C2 C 0.3458(2) 0.0897(2) 0.03731(11) 0.075(2) Uani 1 1 d .
C3 C 0.3117(3) 0.0596(2) 0.03149(11) 0.074(2) Uani 1 1 d .
H3 H 0.2881 0.0552 0.0357 0.089 Uiso 1 1 calc R
C4 C 0.3134(3) 0.0353(2) 0.01890(13) 0.082(3) Uani 1 1 d .
C5 C 0.3497(3) 0.0426(3) 0.01374(13) 0.087(3) Uani 1 1 d .
H5 H 0.3517 0.0265 0.0058 0.104 Uiso 1 1 calc R
C6 C 0.3811(2) 0.0720(3) 0.02001(11) 0.077(2) Uani 1 1 d .
C7 C 0.2751(3) 0.0032(3) 0.01200(17) 0.111(4) Uani 1 1 d .
C8 C 0.2602(5) -0.0324(4) 0.02281(18) 0.198(9) Uani 1 1 d .
H8A H 0.2812 -0.0363 0.0259 0.297 Uiso 1 1 calc R
H8B H 0.2412 -0.0544 0.0165 0.297 Uiso 1 1 calc R
H8C H 0.2485 -0.0293 0.0329 0.297 Uiso 1 1 calc R
C9 C 0.2484(4) 0.0170(4) 0.00915(18) 0.129(5) Uani 1 1 d .
H9A H 0.2442 0.0268 0.0196 0.194 Uiso 1 1 calc R
H9B H 0.2242 -0.0039 0.0051 0.194 Uiso 1 1 calc R
H9C H 0.2589 0.0374 0.0008 0.194 Uiso 1 1 calc R
C10 C 0.2823(4) -0.0080(4) -0.00533(18) 0.141(5) Uani 1 1 d .
H10A H 0.2582 -0.0224 -0.0113 0.212 Uiso 1 1 calc R
H10B H 0.2942 -0.0237 -0.0041 0.212 Uiso 1 1 calc R
H10C H 0.2992 0.0149 -0.0117 0.212 Uiso 1 1 calc R
C11 C 0.44755(16) 0.1398(2) -0.00856(9) 0.0507(17) Uani 1 1 d .
C12 C 0.4314(2) 0.1007(2) -0.00787(10) 0.070(2) Uani 1 1 d .
C13 C 0.4185(3) 0.0782(3) -0.02194(14) 0.107(4) Uani 1 1 d .
H13 H 0.4077 0.0516 -0.0208 0.129 Uiso 1 1 calc R
C14 C 0.4206(3) 0.0932(3) -0.03781(12) 0.110(4) Uani 1 1 d D
C15 C 0.4381(4) 0.1325(4) -0.03828(13) 0.103(3) Uani 1 1 d .
H15 H 0.4407 0.1439 -0.0489 0.124 Uiso 1 1 calc R
C16 C 0.4519(3) 0.1564(3) -0.02464(10) 0.086(3) Uani 1 1 d .
C17 C 0.4092(6) 0.0701(5) -0.0538(2) 0.279(8) Uani 1 1 d DU
C18 C 0.3886(7) 0.0265(4) -0.0496(2) 0.276(9) Uani 1 1 d DU
H18A H 0.3998 0.0144 -0.0563 0.414 Uiso 1 1 calc R
H18B H 0.3615 0.0149 -0.0523 0.414 Uiso 1 1 calc R
H18C H 0.3916 0.0230 -0.0377 0.414 Uiso 1 1 calc R
C19 C 0.4465(5) 0.0766(6) -0.0637(2) 0.292(9) Uani 1 1 d DU
H19A H 0.4688 0.0994 -0.0594 0.439 Uiso 1 1 calc R
H19B H 0.4435 0.0796 -0.0756 0.439 Uiso 1 1 calc R
H19C H 0.4499 0.0546 -0.0620 0.439 Uiso 1 1 calc R
C20 C 0.3856(6) 0.0790(6) -0.0658(2) 0.267(9) Uani 1 1 d DU
H20A H 0.3598 0.0684 -0.0614 0.400 Uiso 1 1 calc R
H20B H 0.3848 0.0678 -0.0767 0.400 Uiso 1 1 calc R
H20C H 0.3972 0.1066 -0.0670 0.400 Uiso 1 1 calc R
C21 C 0.42711(17) 0.22381(16) -0.00836(7) 0.0403(14) Uani 1 1 d .
C22 C 0.4349(2) 0.2161(2) -0.02434(9) 0.067(2) Uani 1 1 d .
C23 C 0.4139(3) 0.2143(4) -0.03798(14) 0.105(3) Uani 1 1 d .
H23 H 0.4197 0.2078 -0.0485 0.126 Uiso 1 1 calc R
C24 C 0.3848(3) 0.2215(3) -0.03676(12) 0.090(3) Uani 1 1 d .
C25 C 0.3773(3) 0.2323(3) -0.02096(13) 0.090(3) Uani 1 1 d .
H25 H 0.3577 0.2384 -0.0199 0.108 Uiso 1 1 calc R
C26 C 0.3984(2) 0.2341(2) -0.00719(10) 0.068(2) Uani 1 1 d .
C27 C 0.3605(4) 0.2218(4) -0.05227(14) 0.118(4) Uani 1 1 d .
C28 C 0.3719(5) 0.2059(5) -0.06830(14) 0.156(6) Uani 1 1 d .
H28A H 0.3980 0.2242 -0.0716 0.234 Uiso 1 1 calc R
H28B H 0.3546 0.2022 -0.0775 0.234 Uiso 1 1 calc R
H28C H 0.3702 0.1817 -0.0655 0.234 Uiso 1 1 calc R
C29 C 0.3190(4) 0.1955(4) -0.04825(14) 0.132(5) Uani 1 1 d .
H29A H 0.3127 0.2034 -0.0377 0.198 Uiso 1 1 calc R
H29B H 0.3140 0.1695 -0.0472 0.198 Uiso 1 1 calc R
H29C H 0.3033 0.1968 -0.0572 0.198 Uiso 1 1 calc R
C30 C 0.3701(5) 0.2610(5) -0.05586(18) 0.166(7) Uani 1 1 d .
H30A H 0.3559 0.2613 -0.0657 0.250 Uiso 1 1 calc R
H30B H 0.3974 0.2764 -0.0581 0.250 Uiso 1 1 calc R
H30C H 0.3635 0.2714 -0.0462 0.250 Uiso 1 1 calc R
C31 C 0.36292(16) 0.18305(16) 0.03157(7) 0.0382(13) Uani 1 1 d .
C32 C 0.3515(2) 0.2051(2) 0.02141(10) 0.066(2) Uani 1 1 d .
C33 C 0.3140(2) 0.1917(3) 0.01779(14) 0.091(3) Uani 1 1 d .
H33 H 0.3081 0.2063 0.0104 0.110 Uiso 1 1 calc R
C34 C 0.2836(3) 0.1581(3) 0.0243(2) 0.125(4) Uani 1 1 d .
C35 C 0.2962(3) 0.1389(3) 0.03574(14) 0.089(3) Uani 1 1 d .
H35 H 0.2775 0.1164 0.0411 0.107 Uiso 1 1 calc R
C36 C 0.3320(2) 0.1511(2) 0.03908(11) 0.073(2) Uani 1 1 d .
C37 C 0.2427(5) 0.1463(5) 0.0213(3) 0.274(8) Uani 1 1 d DU
C38 C 0.2376(5) 0.1461(6) 0.0018(3) 0.282(9) Uani 1 1 d DU
H38A H 0.2432 0.1275 -0.0033 0.423 Uiso 1 1 calc R
H38B H 0.2550 0.1713 -0.0027 0.423 Uiso 1 1 calc R
H38C H 0.2114 0.1393 -0.0008 0.423 Uiso 1 1 calc R
C39 C 0.2152(5) 0.1096(5) 0.0294(3) 0.277(9) Uani 1 1 d DU
H39A H 0.2208 0.0898 0.0259 0.415 Uiso 1 1 calc R
H39B H 0.1893 0.1024 0.0260 0.415 Uiso 1 1 calc R
H39C H 0.2173 0.1123 0.0416 0.415 Uiso 1 1 calc R
C40 C 0.2320(5) 0.1778(5) 0.0274(3) 0.290(9) Uani 1 1 d DU
H40A H 0.2341 0.1803 0.0395 0.435 Uiso 1 1 calc R
H40B H 0.2059 0.1699 0.0240 0.435 Uiso 1 1 calc R
H40C H 0.2494 0.2023 0.0222 0.435 Uiso 1 1 calc R
C41 C 0.61571(16) 0.04720(17) 0.16086(8) 0.0431(15) Uani 1 1 d .
C42 C 0.6433(2) 0.0470(2) 0.17150(10) 0.066(2) Uani 1 1 d .
C43 C 0.6396(3) 0.0148(2) 0.17844(11) 0.075(2) Uani 1 1 d .
H43 H 0.6572 0.0168 0.1867 0.090 Uiso 1 1 calc R
C44 C 0.6110(2) -0.0206(2) 0.17383(11) 0.073(2) Uani 1 1 d .
C45 C 0.5844(2) -0.0226(3) 0.16112(12) 0.079(2) Uani 1 1 d .
H45 H 0.5644 -0.0464 0.1574 0.095 Uiso 1 1 calc R
C46 C 0.5890(2) 0.0114(2) 0.15458(10) 0.065(2) Uani 1 1 d .
C47 C 0.6071(3) -0.0570(3) 0.18114(14) 0.092(3) Uani 1 1 d .
C48 C 0.6196(5) -0.0502(4) 0.20011(18) 0.161(6) Uani 1 1 d .
H48A H 0.6386 -0.0578 0.2020 0.241 Uiso 1 1 calc R
H48B H 0.5974 -0.0654 0.2072 0.241 Uiso 1 1 calc R
H48C H 0.6304 -0.0233 0.2028 0.241 Uiso 1 1 calc R
C49 C 0.6282(4) -0.0704(4) 0.17130(18) 0.138(5) Uani 1 1 d .
H49A H 0.6210 -0.0719 0.1595 0.207 Uiso 1 1 calc R
H49B H 0.6223 -0.0955 0.1753 0.207 Uiso 1 1 calc R
H49C H 0.6554 -0.0527 0.1725 0.207 Uiso 1 1 calc R
C50 C 0.5639(3) -0.0881(3) 0.18206(18) 0.126(5) Uani 1 1 d .
H50A H 0.5503 -0.0848 0.1727 0.189 Uiso 1 1 calc R
H50B H 0.5532 -0.0855 0.1926 0.189 Uiso 1 1 calc R
H50C H 0.5613 -0.1133 0.1815 0.189 Uiso 1 1 calc R
C51 C 0.51341(14) 0.02883(16) 0.15977(7) 0.0331(12) Uani 1 1 d .
C52 C 0.5155(2) -0.0032(2) 0.15324(10) 0.0639(19) Uani 1 1 d .
C53 C 0.4915(3) -0.0395(3) 0.15850(15) 0.097(3) Uani 1 1 d .
H53 H 0.4950 -0.0594 0.1544 0.116 Uiso 1 1 calc R
C54 C 0.4632(3) -0.0479(3) 0.16923(16) 0.100(3) Uani 1 1 d .
C55 C 0.4575(2) -0.0190(2) 0.17563(12) 0.073(2) Uani 1 1 d .
H55 H 0.4377 -0.0252 0.1834 0.088 Uiso 1 1 calc R
C56 C 0.4803(2) 0.0183(2) 0.17075(11) 0.067(2) Uani 1 1 d .
C57 C 0.4365(4) -0.0895(4) 0.1767(2) 0.143(3) Uani 1 1 d U
C58 C 0.4169(4) -0.1138(4) 0.1600(2) 0.161(4) Uani 1 1 d U
H58A H 0.4256 -0.1319 0.1582 0.241 Uiso 1 1 calc R
H58B H 0.4238 -0.0966 0.1504 0.241 Uiso 1 1 calc R
H58C H 0.3892 -0.1275 0.1614 0.241 Uiso 1 1 calc R
C59 C 0.4082(4) -0.0936(4) 0.1887(2) 0.170(7) Uani 1 1 d .
H59A H 0.4201 -0.0853 0.1997 0.255 Uiso 1 1 calc R
H59B H 0.3882 -0.1203 0.1893 0.255 Uiso 1 1 calc R
H59C H 0.3972 -0.0781 0.1853 0.255 Uiso 1 1 calc R
C60 C 0.4628(4) -0.1053(4) 0.1836(2) 0.150(4) Uani 1 1 d U
H60A H 0.4764 -0.0908 0.1936 0.225 Uiso 1 1 calc R
H60B H 0.4811 -0.1026 0.1750 0.225 Uiso 1 1 calc R
H60C H 0.4469 -0.1321 0.1866 0.225 Uiso 1 1 calc R
C61 C 0.53423(18) 0.09557(15) 0.19826(7) 0.0392(14) Uani 1 1 d .
C62 C 0.49601(19) 0.0687(2) 0.19777(11) 0.066(2) Uani 1 1 d .
C63 C 0.4733(3) 0.0517(3) 0.21143(13) 0.088(3) Uani 1 1 d .
H63 H 0.4470 0.0339 0.2102 0.106 Uiso 1 1 calc R
C64 C 0.4904(3) 0.0616(4) 0.22735(13) 0.123(4) Uani 1 1 d .
C65 C 0.5289(3) 0.0897(3) 0.22820(11) 0.099(3) Uani 1 1 d .
H65 H 0.5399 0.0973 0.2390 0.118 Uiso 1 1 calc R
C66 C 0.5516(3) 0.1068(3) 0.21475(10) 0.081(3) Uani 1 1 d .
C67 C 0.4691(6) 0.0408(6) 0.2432(2) 0.182(5) Uani 1 1 d U
C68 C 0.4884(5) 0.0467(5) 0.25873(15) 0.177(7) Uani 1 1 d .
H68A H 0.5155 0.0564 0.2566 0.265 Uiso 1 1 calc R
H68B H 0.4778 0.0227 0.2648 0.265 Uiso 1 1 calc R
H68C H 0.4853 0.0652 0.2654 0.265 Uiso 1 1 calc R
C69 C 0.4391(8) 0.0528(7) 0.2443(3) 0.256(11) Uani 1 1 d U
H69A H 0.4401 0.0638 0.2553 0.384 Uiso 1 1 calc R
H69B H 0.4139 0.0306 0.2425 0.384 Uiso 1 1 calc R
H69C H 0.4440 0.0718 0.2356 0.384 Uiso 1 1 calc R
C70 C 0.4455(6) -0.0029(6) 0.2403(2) 0.202(6) Uani 1 1 d U
H70A H 0.4624 -0.0121 0.2365 0.303 Uiso 1 1 calc R
H70B H 0.4261 -0.0085 0.2318 0.303 Uiso 1 1 calc R
H70C H 0.4332 -0.0156 0.2508 0.303 Uiso 1 1 calc R
C71 C 0.63870(15) 0.11475(15) 0.19874(7) 0.0373(14) Uani 1 1 d .
C72 C 0.6244(2) 0.1165(3) 0.21444(11) 0.080(3) Uani 1 1 d .
C73 C 0.6298(3) 0.0993(3) 0.22870(13) 0.095(3) Uani 1 1 d .
H73 H 0.6188 0.1005 0.2390 0.114 Uiso 1 1 calc R
C74 C 0.6508(3) 0.0807(4) 0.22815(12) 0.103(4) Uani 1 1 d .
C75 C 0.6654(3) 0.0794(3) 0.21362(15) 0.093(3) Uani 1 1 d .
H75 H 0.6796 0.0666 0.2131 0.112 Uiso 1 1 calc R
C76 C 0.6614(2) 0.0959(2) 0.19868(11) 0.070(2) Uani 1 1 d .
C77 C 0.6567(4) 0.0594(5) 0.24313(17) 0.134(5) Uani 1 1 d .
C78 C 0.6954(4) 0.0762(6) 0.2478(2) 0.195(9) Uani 1 1 d .
H78A H 0.7107 0.0784 0.2380 0.293 Uiso 1 1 calc R
H78B H 0.6982 0.0602 0.2562 0.293 Uiso 1 1 calc R
H78C H 0.7041 0.1014 0.2525 0.293 Uiso 1 1 calc R
C79 C 0.6348(5) 0.0626(4) 0.25831(16) 0.164(6) Uani 1 1 d .
H79A H 0.6290 0.0420 0.2662 0.246 Uiso 1 1 calc R
H79B H 0.6111 0.0608 0.2545 0.246 Uiso 1 1 calc R
H79C H 0.6504 0.0871 0.2639 0.246 Uiso 1 1 calc R
C80 C 0.6399(6) 0.0161(5) 0.2387(2) 0.187(7) Uani 1 1 d .
H80A H 0.6517 0.0138 0.2285 0.280 Uiso 1 1 calc R
H80B H 0.6124 0.0041 0.2372 0.280 Uiso 1 1 calc R
H80C H 0.6453 0.0035 0.2479 0.280 Uiso 1 1 calc R
C81 C 0.4704(3) 0.1455(3) 0.06666(15) 0.087(3) Uani 1 1 d .
C82 C 0.4857(3) 0.1350(2) 0.08019(11) 0.077(2) Uani 1 1 d .
C83 C 0.4795(3) 0.1455(3) 0.09657(12) 0.093(3) Uani 1 1 d .
H83 H 0.4645 0.1572 0.0980 0.112 Uiso 1 1 calc R
C84 C 0.4960(3) 0.1380(3) 0.11054(10) 0.083(3) Uani 1 1 d .
H84 H 0.4931 0.1461 0.1213 0.100 Uiso 1 1 calc R
C85 C 0.5163(3) 0.1194(2) 0.10886(11) 0.082(3) Uani 1 1 d .
C86 C 0.5230(4) 0.1088(4) 0.09233(13) 0.116(4) Uani 1 1 d .
H86 H 0.5365 0.0956 0.0907 0.139 Uiso 1 1 calc R
C87 C 0.5082(3) 0.1198(4) 0.07917(11) 0.107(4) Uani 1 1 d .
H87 H 0.5148 0.1161 0.0682 0.128 Uiso 1 1 calc R
C88 C 0.5327(2) 0.1115(2) 0.12433(10) 0.065(2) Uani 1 1 d .
C89 C 0.5456(3) 0.1935(3) 0.01745(12) 0.079(2) Uani 1 1 d .
C90 C 0.5863(3) 0.2014(3) 0.01705(12) 0.082(2) Uani 1 1 d .
C91 C 0.5966(3) 0.1789(4) 0.02480(14) 0.107(4) Uani 1 1 d .
H91 H 0.5776 0.1576 0.0307 0.128 Uiso 1 1 calc R
C92 C 0.6133(3) 0.2315(4) 0.00948(19) 0.123(4) Uani 1 1 d .
H92 H 0.6070 0.2484 0.0041 0.147 Uiso 1 1 calc R
C93 C 0.5223(3) 0.2976(3) 0.01658(12) 0.079(2) Uani 1 1 d .
C94 C 0.5547(2) 0.3387(2) 0.01699(11) 0.074(2) Uani 1 1 d .
C95 C 0.5886(3) 0.3489(3) 0.00896(17) 0.118(4) Uani 1 1 d .
H95 H 0.5919 0.3303 0.0031 0.142 Uiso 1 1 calc R
C96 C 0.5518(3) 0.3673(3) 0.02483(16) 0.110(4) Uani 1 1 d .
H96 H 0.5288 0.3620 0.0302 0.132 Uiso 1 1 calc R
C97 C 0.4438(2) 0.2477(3) 0.06584(13) 0.080(3) Uani 1 1 d .
C98 C 0.4504(3) 0.2724(3) 0.08039(12) 0.080(2) Uani 1 1 d .
C99 C 0.4676(3) 0.3099(3) 0.07941(12) 0.107(4) Uani 1 1 d .
H99 H 0.4754 0.3218 0.0688 0.128 Uiso 1 1 calc R
C100 C 0.4407(5) 0.2562(3) 0.09601(14) 0.165(7) Uani 1 1 d .
H100 H 0.4316 0.2299 0.0976 0.198 Uiso 1 1 calc R
C101 C 0.5567(3) 0.1895(3) 0.17154(11) 0.072(2) Uani 1 1 d .
C102 C 0.5503(3) 0.2216(3) 0.17220(12) 0.082(2) Uani 1 1 d .
C103 C 0.5192(4) 0.2187(2) 0.16470(14) 0.106(4) Uani 1 1 d .
H103 H 0.5021 0.1954 0.1594 0.127 Uiso 1 1 calc R
C104 C 0.5738(3) 0.2558(3) 0.17960(17) 0.116(4) Uani 1 1 d .
H104 H 0.5958 0.2590 0.1852 0.139 Uiso 1 1 calc R
C105 C 0.6865(3) 0.2142(3) 0.17162(13) 0.085(3) Uani 1 1 d .
C106 C 0.7191(3) 0.2536(3) 0.17167(13) 0.088(3) Uani 1 1 d .
C107 C 0.7140(3) 0.2812(3) 0.17940(17) 0.110(4) Uani 1 1 d .
H107 H 0.6905 0.2751 0.1844 0.132 Uiso 1 1 calc R
C108 C 0.7522(3) 0.2632(2) 0.16435(13) 0.094(3) Uani 1 1 d .
H108 H 0.7557 0.2444 0.1589 0.113 Uiso 1 1 calc R
C109 C 0.6573(3) 0.1315(3) 0.12467(12) 0.084(3) Uani 1 1 d .
C110 C 0.6816(3) 0.1458(3) 0.10895(11) 0.075(2) Uani 1 1 d .
C111 C 0.7199(4) 0.1648(5) 0.10963(16) 0.157(6) Uani 1 1 d .
H111 H 0.7315 0.1649 0.1199 0.189 Uiso 1 1 calc R
C112 C 0.6677(3) 0.1423(4) 0.09367(14) 0.110(4) Uani 1 1 d .
H112 H 0.6409 0.1285 0.0923 0.132 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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
O27 Ni1 O34 82.7(2) . .
O27 Ni1 O4 93.2(2) . .
O34 Ni1 O4 172.6(2) . .
O27 Ni1 O2 90.3(3) . .
O34 Ni1 O2 86.9(2) . .
O4 Ni1 O2 87.0(2) . .
O27 Ni1 O13 175.6(2) . .
O34 Ni1 O13 93.2(2) . .
O4 Ni1 O13 90.6(2) . .
O2 Ni1 O13 87.8(2) . .
O27 Ni1 O1 100.4(2) . .
O34 Ni1 O1 104.1(2) . .
O4 Ni1 O1 82.6(2) . .
O2 Ni1 O1 165.5(2) . .
O13 Ni1 O1 82.27(19) . .
O27 Ni1 Ni4 136.18(17) . .
O34 Ni1 Ni4 79.53(17) . .
O4 Ni1 Ni4 107.49(16) . .
O2 Ni1 Ni4 128.03(17) . .
O13 Ni1 Ni4 44.00(13) . .
O1 Ni1 Ni4 47.34(14) . .
O27 Ni1 Ni2 79.40(19) . .
O34 Ni1 Ni2 141.25(17) . .
O4 Ni1 Ni2 42.85(15) . .
O2 Ni1 Ni2 127.01(18) . .
O13 Ni1 Ni2 104.92(14) . .
O1 Ni1 Ni2 47.06(14) . .
Ni4 Ni1 Ni2 90.06(4) . .
O29 Ni2 O28 82.0(3) . .
O29 Ni2 O4 171.9(3) . .
O28 Ni2 O4 92.2(2) . .
O29 Ni2 O7 94.7(2) . .
O28 Ni2 O7 175.1(2) . .
O4 Ni2 O7 90.8(2) . .
O29 Ni2 O5 87.5(3) . .
O28 Ni2 O5 88.2(2) . .
O4 Ni2 O5 86.7(2) . .
O7 Ni2 O5 88.1(2) . .
O29 Ni2 O1 104.4(2) . .
O28 Ni2 O1 101.8(2) . .
O4 Ni2 O1 82.3(2) . .
O7 Ni2 O1 82.48(19) . .
O5 Ni2 O1 165.4(2) . .
O29 Ni2 Ni3 80.3(2) . .
O28 Ni2 Ni3 137.56(18) . .
O4 Ni2 Ni3 107.81(16) . .
O7 Ni2 Ni3 44.55(13) . .
O5 Ni2 Ni3 128.87(16) . .
O1 Ni2 Ni3 47.35(13) . .
O29 Ni2 Ni1 139.7(2) . .
O28 Ni2 Ni1 79.79(18) . .
O4 Ni2 Ni1 43.46(15) . .
O7 Ni2 Ni1 105.00(16) . .
O5 Ni2 Ni1 127.33(17) . .
O1 Ni2 Ni1 46.08(13) . .
Ni3 Ni2 Ni1 89.49(4) . .
O31 Ni3 O30 81.7(3) . .
O31 Ni3 O10 93.9(2) . .
O30 Ni3 O10 174.5(2) . .
O31 Ni3 O8 87.8(3) . .
O30 Ni3 O8 86.5(3) . .
O10 Ni3 O8 89.9(2) . .
O31 Ni3 O7 175.6(3) . .
O30 Ni3 O7 95.8(2) . .
O10 Ni3 O7 88.3(2) . .
O8 Ni3 O7 88.5(3) . .
O31 Ni3 O1 101.9(2) . .
O30 Ni3 O1 101.6(2) . .
O10 Ni3 O1 82.6(2) . .
O8 Ni3 O1 168.1(2) . .
O7 Ni3 O1 82.1(2) . .
O31 Ni3 Ni2 138.26(19) . .
O30 Ni3 Ni2 79.26(19) . .
O10 Ni3 Ni2 106.26(15) . .
O8 Ni3 Ni2 127.37(19) . .
O7 Ni3 Ni2 43.96(14) . .
O1 Ni3 Ni2 47.44(13) . .
O31 Ni3 Ni4 79.1(2) . .
O30 Ni3 Ni4 137.54(18) . .
O10 Ni3 Ni4 43.89(15) . .
O8 Ni3 Ni4 129.77(16) . .
O7 Ni3 Ni4 105.09(16) . .
O1 Ni3 Ni4 47.35(14) . .
Ni2 Ni3 Ni4 90.60(4) . .
O33 Ni4 O32 82.1(2) . .
O33 Ni4 O10 174.5(2) . .
O32 Ni4 O10 93.5(2) . .
O33 Ni4 O13 94.9(2) . .
O32 Ni4 O13 174.5(3) . .
O10 Ni4 O13 89.16(19) . .
O33 Ni4 O11 88.4(2) . .
O32 Ni4 O11 87.2(2) . .
O10 Ni4 O11 88.0(2) . .
O13 Ni4 O11 88.1(2) . .
O33 Ni4 O1 101.9(2) . .
O32 Ni4 O1 103.2(2) . .
O10 Ni4 O1 82.4(2) . .
O13 Ni4 O1 81.90(19) . .
O11 Ni4 O1 166.19(19) . .
O33 Ni4 Ni3 137.87(17) . .
O32 Ni4 Ni3 79.7(2) . .
O10 Ni4 Ni3 43.63(14) . .
O13 Ni4 Ni3 105.46(14) . .
O11 Ni4 Ni3 127.98(16) . .
O1 Ni4 Ni3 47.33(13) . .
O33 Ni4 Ni1 79.36(16) . .
O32 Ni4 Ni1 138.58(18) . .
O10 Ni4 Ni1 106.17(15) . .
O13 Ni4 Ni1 44.51(13) . .
O11 Ni4 Ni1 128.61(16) . .
O1 Ni4 Ni1 46.42(13) . .
Ni3 Ni4 Ni1 89.83(4) . .
O35 Ni5 O42 82.1(2) . .
O35 Ni5 O17 92.6(2) . .
O42 Ni5 O17 173.7(3) . .
O35 Ni5 O26 174.3(2) . .
O42 Ni5 O26 94.4(2) . .
O17 Ni5 O26 90.6(2) . .
O35 Ni5 O15 88.0(2) . .
O42 Ni5 O15 89.3(2) . .
O17 Ni5 O15 87.0(2) . .
O26 Ni5 O15 87.5(2) . .
O35 Ni5 O14 103.2(2) . .
O42 Ni5 O14 102.8(2) . .
O17 Ni5 O14 81.8(2) . .
O26 Ni5 O14 81.87(19) . .
O15 Ni5 O14 164.45(19) . .
O35 Ni5 Ni8 139.14(16) . .
O42 Ni5 Ni8 79.63(19) . .
O17 Ni5 Ni8 106.69(16) . .
O26 Ni5 Ni8 43.60(14) . .
O15 Ni5 Ni8 127.74(16) . .
O14 Ni5 Ni8 47.18(13) . .
O35 Ni5 Ni6 79.82(16) . .
O42 Ni5 Ni6 137.43(17) . .
O17 Ni5 Ni6 43.94(14) . .
O26 Ni5 Ni6 105.73(15) . .
O15 Ni5 Ni6 127.94(16) . .
O14 Ni5 Ni6 46.07(13) . .
Ni8 Ni5 Ni6 89.54(3) . .
O37 Ni6 O36 80.8(2) . .
O37 Ni6 O20 93.5(2) . .
O36 Ni6 O20 173.8(2) . .
O37 Ni6 O17 172.9(2) . .
O36 Ni6 O17 93.9(2) . .
O20 Ni6 O17 91.6(2) . .
O37 Ni6 O18 88.6(2) . .
O36 Ni6 O18 90.5(2) . .
O20 Ni6 O18 86.9(2) . .
O17 Ni6 O18 86.7(2) . .
O37 Ni6 O14 104.3(2) . .
O36 Ni6 O14 101.2(2) . .
O20 Ni6 O14 82.53(19) . .
O17 Ni6 O14 81.3(2) . .
O18 Ni6 O14 163.75(18) . .
O37 Ni6 Ni7 80.74(18) . .
O36 Ni6 Ni7 136.98(18) . .
O20 Ni6 Ni7 43.29(14) . .
O17 Ni6 Ni7 106.37(16) . .
O18 Ni6 Ni7 127.41(14) . .
O14 Ni6 Ni7 47.56(13) . .
O37 Ni6 Ni5 138.98(17) . .
O36 Ni6 Ni5 79.41(19) . .
O20 Ni6 Ni5 106.66(16) . .
O17 Ni6 Ni5 43.25(14) . .
O18 Ni6 Ni5 127.02(14) . .
O14 Ni6 Ni5 46.20(13) . .
Ni7 Ni6 Ni5 89.87(3) . .
O38 Ni7 O39 82.0(2) . .
O38 Ni7 O20 93.9(2) . .
O39 Ni7 O20 172.5(2) . .
O38 Ni7 O23 176.1(2) . .
O39 Ni7 O23 94.2(2) . .
O20 Ni7 O23 89.8(2) . .
O38 Ni7 O21 88.4(2) . .
O39 Ni7 O21 86.8(2) . .
O20 Ni7 O21 86.8(2) . .
O23 Ni7 O21 90.5(2) . .
O38 Ni7 O14 100.4(2) . .
O39 Ni7 O14 105.0(2) . .
O20 Ni7 O14 81.9(2) . .
O23 Ni7 O14 81.42(18) . .
O21 Ni7 O14 166.10(18) . .
O38 Ni7 Ni8 135.50(16) . .
O39 Ni7 Ni8 79.82(17) . .
O20 Ni7 Ni8 107.37(16) . .
O23 Ni7 Ni8 43.90(13) . .
O21 Ni7 Ni8 130.31(15) . .
O14 Ni7 Ni8 47.44(12) . .
O38 Ni7 Ni6 78.68(17) . .
O39 Ni7 Ni6 140.02(17) . .
O20 Ni7 Ni6 44.01(14) . .
O23 Ni7 Ni6 104.95(14) . .
O21 Ni7 Ni6 126.89(14) . .
O14 Ni7 Ni6 46.14(13) . .
Ni8 Ni7 Ni6 90.05(3) . .
O41 Ni8 O40 82.0(2) . .
O41 Ni8 O23 175.9(2) . .
O40 Ni8 O23 95.3(2) . .
O41 Ni8 O26 94.3(2) . .
O40 Ni8 O26 174.4(3) . .
O23 Ni8 O26 88.17(19) . .
O41 Ni8 O24 88.0(2) . .
O40 Ni8 O24 86.5(3) . .
O23 Ni8 O24 88.8(2) . .
O26 Ni8 O24 89.2(2) . .
O41 Ni8 O14 101.6(2) . .
O40 Ni8 O14 103.4(2) . .
O23 Ni8 O14 82.00(18) . .
O26 Ni8 O14 81.4(2) . .
O24 Ni8 O14 167.0(2) . .
O41 Ni8 Ni7 137.64(17) . .
O40 Ni8 Ni7 79.24(18) . .
O23 Ni8 Ni7 44.11(13) . .
O26 Ni8 Ni7 106.23(15) . .
O24 Ni8 Ni7 128.00(17) . .
O14 Ni8 Ni7 47.92(13) . .
O41 Ni8 Ni5 78.99(19) . .
O40 Ni8 Ni5 138.44(17) . .
O23 Ni8 Ni5 105.01(15) . .
O26 Ni8 Ni5 43.92(14) . .
O24 Ni8 Ni5 128.99(18) . .
O14 Ni8 Ni5 46.36(13) . .
Ni7 Ni8 Ni5 90.54(3) . .
O3 S1 O2 116.2(4) . .
O3 S1 C36 108.2(4) . .
O2 S1 C36 109.3(4) . .
O3 S1 C2 107.0(4) . .
O2 S1 C2 109.8(4) . .
C36 S1 C2 105.7(4) . .
O5 S2 O6 113.4(4) . .
O5 S2 C6 110.3(4) . .
O6 S2 C6 108.5(4) . .
O5 S2 C12 109.0(4) . .
O6 S2 C12 108.3(4) . .
C6 S2 C12 107.1(4) . .
O9 S3 O8 116.7(4) . .
O9 S3 C16 107.2(4) . .
O8 S3 C16 107.0(4) . .
O9 S3 C22 106.5(4) . .
O8 S3 C22 109.8(4) . .
C16 S3 C22 109.4(4) . .
O11 S4 O12 115.8(3) . .
O11 S4 C32 108.9(3) . .
O12 S4 C32 105.3(4) . .
O11 S4 C26 109.3(4) . .
O12 S4 C26 108.8(4) . .
C32 S4 C26 108.5(4) . .
O15 S5 O16 117.1(3) . .
O15 S5 C76 111.3(4) . .
O16 S5 C76 106.3(4) . .
O15 S5 C42 109.7(4) . .
O16 S5 C42 106.4(4) . .
C76 S5 C42 105.2(3) . .
O18 S6 O19 116.6(4) . .
O18 S6 C52 110.7(3) . .
O19 S6 C52 106.8(4) . .
O18 S6 C46 110.7(3) . .
O19 S6 C46 107.6(4) . .
C52 S6 C46 103.4(4) . .
O21 S7 O22 115.6(3) . .
O21 S7 C56 109.5(4) . .
O22 S7 C56 106.1(4) . .
O21 S7 C62 109.7(3) . .
O22 S7 C62 107.2(3) . .
C56 S7 C62 108.5(4) . .
O24 S8 O25 114.6(4) . .
O24 S8 C66 108.7(4) . .
O25 S8 C66 107.8(4) . .
O24 S8 C72 109.5(4) . .
O25 S8 C72 107.7(4) . .
C66 S8 C72 108.4(4) . .
Ni1 O1 Ni3 149.5(2) . .
Ni1 O1 Ni4 86.23(18) . .
Ni3 O1 Ni4 85.33(18) . .
Ni1 O1 Ni2 86.85(18) . .
Ni3 O1 Ni2 85.21(18) . .
Ni4 O1 Ni2 148.5(2) . .
S1 O2 Ni1 121.7(4) . .
C1 O4 Ni2 133.0(5) . .
C1 O4 Ni1 133.3(5) . .
Ni2 O4 Ni1 93.7(2) . .
S2 O5 Ni2 119.4(3) . .
C11 O7 Ni2 133.3(5) . .
C11 O7 Ni3 130.5(5) . .
Ni2 O7 Ni3 91.48(19) . .
S3 O8 Ni3 119.7(4) . .
C21 O10 Ni3 131.8(5) . .
C21 O10 Ni4 134.2(4) . .
Ni3 O10 Ni4 92.5(2) . .
S4 O11 Ni4 120.5(3) . .
C31 O13 Ni4 132.8(4) . .
C31 O13 Ni1 133.2(4) . .
Ni4 O13 Ni1 91.49(19) . .
Ni6 O14 Ni5 87.73(18) . .
Ni6 O14 Ni8 150.8(2) . .
Ni5 O14 Ni8 86.46(17) . .
Ni6 O14 Ni7 86.30(18) . .
Ni5 O14 Ni7 150.2(2) . .
Ni8 O14 Ni7 84.64(16) . .
S5 O15 Ni5 121.1(3) . .
C41 O17 Ni5 133.1(4) . .
C41 O17 Ni6 134.0(5) . .
Ni5 O17 Ni6 92.8(2) . .
S6 O18 Ni6 121.5(3) . .
C51 O20 Ni7 133.1(4) . .
C51 O20 Ni6 133.9(4) . .
Ni7 O20 Ni6 92.7(2) . .
S7 O21 Ni7 119.6(3) . .
C61 O23 Ni8 132.9(4) . .
C61 O23 Ni7 130.0(4) . .
Ni8 O23 Ni7 91.99(18) . .
S8 O24 Ni8 119.2(4) . .
C71 O26 Ni8 130.3(5) . .
C71 O26 Ni5 135.3(5) . .
Ni8 O26 Ni5 92.5(2) . .
C81 O27 Ni1 130.9(7) . .
C81 O28 Ni2 127.6(5) . .
C89 O29 Ni2 125.0(6) . .
C89 O30 Ni3 125.9(6) . .
C93 O31 Ni3 127.7(6) . .
C93 O32 Ni4 125.6(6) . .
C97 O33 Ni4 128.3(6) . .
C97 O34 Ni1 127.9(6) . .
C109 O35 Ni5 125.2(6) . .
C109 O36 Ni6 126.6(6) . .
C88 O37 Ni6 124.4(5) . .
C88 O38 Ni7 128.9(5) . .
C101 O39 Ni7 129.2(6) . .
C101 O40 Ni8 128.5(6) . .
C105 O41 Ni8 129.8(6) . .
C105 O42 Ni5 129.4(6) . .
O4 C1 C6 123.7(6) . .
O4 C1 C2 123.5(6) . .
C6 C1 C2 112.8(6) . .
C3 C2 C1 124.4(7) . .
C3 C2 S1 112.8(7) . .
C1 C2 S1 122.2(6) . .
C2 C3 C4 118.2(9) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C5 C4 C3 117.6(9) . .
C5 C4 C7 125.2(9) . .
C3 C4 C7 117.2(9) . .
C6 C5 C4 120.6(10) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 125.7(8) . .
C5 C6 S2 111.2(8) . .
C1 C6 S2 122.9(5) . .
C9 C7 C8 115.5(13) . .
C9 C7 C10 105.2(11) . .
C8 C7 C10 105.8(12) . .
C9 C7 C4 111.0(9) . .
C8 C7 C4 110.7(9) . .
C10 C7 C4 108.1(9) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 C12 121.2(7) . .
O7 C11 C16 121.6(7) . .
C12 C11 C16 117.2(7) . .
C13 C12 C11 122.2(9) . .
C13 C12 S2 114.4(8) . .
C11 C12 S2 123.2(6) . .
C12 C13 C14 122.3(10) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C15 C14 C13 114.4(9) . .
C15 C14 C17 120.8(11) . .
C13 C14 C17 124.4(11) . .
C16 C15 C14 125.7(10) . .
C16 C15 H15 117.1 . .
C14 C15 H15 117.1 . .
C15 C16 C11 118.0(10) . .
C15 C16 S3 116.5(8) . .
C11 C16 S3 125.4(6) . .
C14 C17 C20 114.9(13) . .
C14 C17 C18 110.3(12) . .
C20 C17 C18 110.9(14) . .
C14 C17 C19 109.9(13) . .
C20 C17 C19 107.7(13) . .
C18 C17 C19 102.3(13) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 C22 124.1(6) . .
O10 C21 C26 119.8(6) . .
C22 C21 C26 116.0(6) . .
C23 C22 C21 122.7(8) . .
C23 C22 S3 114.2(7) . .
C21 C22 S3 122.9(5) . .
C24 C23 C22 121.4(10) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 118.4(9) . .
C23 C24 C27 124.0(10) . .
C25 C24 C27 117.4(9) . .
C26 C25 C24 120.3(9) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C21 120.8(8) . .
C25 C26 S4 114.0(7) . .
C21 C26 S4 125.1(5) . .
C30 C27 C29 113.9(13) . .
C30 C27 C24 109.3(11) . .
C29 C27 C24 108.0(10) . .
C30 C27 C28 107.9(12) . .
C29 C27 C28 109.4(11) . .
C24 C27 C28 108.2(10) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O13 C31 C36 123.9(6) . .
O13 C31 C32 122.8(6) . .
C36 C31 C32 113.2(6) . .
C33 C32 C31 120.8(7) . .
C33 C32 S4 116.5(6) . .
C31 C32 S4 122.3(5) . .
C32 C33 C34 124.8(9) . .
C32 C33 H33 117.6 . .
C34 C33 H33 117.6 . .
C33 C34 C35 112.3(9) . .
C33 C34 C37 123.4(12) . .
C35 C34 C37 123.9(12) . .
C36 C35 C34 123.2(9) . .
C36 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C35 C36 C31 125.0(8) . .
C35 C36 S1 113.2(7) . .
C31 C36 S1 121.1(5) . .
C39 C37 C34 114.2(14) . .
C39 C37 C38 113.0(12) . .
C34 C37 C38 106.0(16) . .
C39 C37 C40 107.5(12) . .
C34 C37 C40 113.2(15) . .
C38 C37 C40 102.3(12) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 C46 121.3(6) . .
O17 C41 C42 124.1(6) . .
C46 C41 C42 114.4(6) . .
C43 C42 C41 123.1(8) . .
C43 C42 S5 114.0(7) . .
C41 C42 S5 121.5(6) . .
C42 C43 C44 121.9(8) . .
C42 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C43 C44 C45 117.5(8) . .
C43 C44 C47 122.5(8) . .
C45 C44 C47 119.9(8) . .
C46 C45 C44 118.4(8) . .
C46 C45 H45 120.8 . .
C44 C45 H45 120.8 . .
C45 C46 C41 122.9(8) . .
C45 C46 S6 111.7(7) . .
C41 C46 S6 124.6(6) . .
C49 C47 C44 111.1(9) . .
C49 C47 C50 110.9(10) . .
C44 C47 C50 109.3(7) . .
C49 C47 C48 112.7(10) . .
C44 C47 C48 109.3(9) . .
C50 C47 C48 103.2(11) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O20 C51 C52 123.1(6) . .
O20 C51 C56 122.6(6) . .
C52 C51 C56 114.1(6) . .
C53 C52 C51 121.9(8) . .
C53 C52 S6 116.3(7) . .
C51 C52 S6 121.2(5) . .
C54 C53 C52 122.3(10) . .
C54 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C53 C54 C55 120.1(10) . .
C53 C54 C57 123.5(11) . .
C55 C54 C57 116.2(11) . .
C56 C55 C54 121.0(9) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C55 C56 C51 120.0(7) . .
C55 C56 S7 117.7(7) . .
C51 C56 S7 122.1(5) . .
C59 C57 C54 116.8(11) . .
C59 C57 C60 111.9(14) . .
C54 C57 C60 108.6(10) . .
C59 C57 C58 111.0(14) . .
C54 C57 C58 102.0(12) . .
C60 C57 C58 105.6(12) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O23 C61 C62 124.0(6) . .
O23 C61 C66 119.2(6) . .
C62 C61 C66 116.8(6) . .
C63 C62 C61 125.7(8) . .
C63 C62 S7 111.6(6) . .
C61 C62 S7 122.7(6) . .
C62 C63 C64 117.5(9) . .
C62 C63 H63 121.2 . .
C64 C63 H63 121.2 . .
C65 C64 C63 117.8(9) . .
C65 C64 C67 120.1(12) . .
C63 C64 C67 122.0(12) . .
C66 C65 C64 125.0(9) . .
C66 C65 H65 117.5 . .
C64 C65 H65 117.5 . .
C65 C66 C61 117.2(8) . .
C65 C66 S8 118.2(7) . .
C61 C66 S8 124.6(6) . .
C68 C67 C69 111.2(19) . .
C68 C67 C64 121.2(16) . .
C69 C67 C64 100.9(17) . .
C68 C67 C70 107.3(17) . .
C69 C67 C70 103.8(18) . .
C64 C67 C70 111.2(16) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O26 C71 C72 124.3(7) . .
O26 C71 C76 121.0(6) . .
C72 C71 C76 114.6(7) . .
C71 C72 C73 121.9(9) . .
C71 C72 S8 124.3(6) . .
C73 C72 S8 113.8(8) . .
C74 C73 C72 122.1(10) . .
C74 C73 H73 118.9 . .
C72 C73 H73 118.9 . .
C75 C74 C73 117.5(10) . .
C75 C74 C77 116.9(12) . .
C73 C74 C77 125.5(11) . .
C74 C75 C76 123.9(10) . .
C74 C75 H75 118.0 . .
C76 C75 H75 118.0 . .
C75 C76 C71 119.9(8) . .
C75 C76 S5 118.2(8) . .
C71 C76 S5 121.7(6) . .
C78 C77 C79 107.5(14) . .
C78 C77 C74 112.2(12) . .
C79 C77 C74 107.4(13) . .
C78 C77 C80 110.4(15) . .
C79 C77 C80 108.8(12) . .
C74 C77 C80 110.4(12) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O27 C81 O28 122.1(8) . .
O27 C81 C82 125.2(11) . .
O28 C81 C82 112.6(9) . .
C87 C82 C81 126.7(9) . .
C87 C82 C83 117.2(8) . .
C81 C82 C83 115.8(9) . .
C84 C83 C82 118.8(9) . .
C84 C83 H83 120.6 . .
C82 C83 H83 120.6 . .
C85 C84 C83 121.4(9) . .
C85 C84 H84 119.3 . .
C83 C84 H84 119.3 . .
C84 C85 C86 120.2(8) . .
C84 C85 C88 119.1(9) . .
C86 C85 C88 120.6(9) . .
C87 C86 C85 114.5(10) . .
C87 C86 H86 122.7 . .
C85 C86 H86 122.7 . .
C82 C87 C86 127.4(10) . .
C82 C87 H87 116.3 . .
C86 C87 H87 116.3 . .
O38 C88 O37 126.7(7) . .
O38 C88 C85 116.6(8) . .
O37 C88 C85 116.6(8) . .
O29 C89 O30 129.2(9) . .
O29 C89 C90 117.1(9) . .
O30 C89 C90 113.6(10) . .
C92 C90 C91 116.7(10) . .
C92 C90 C89 121.4(10) . .
C91 C90 C89 121.9(10) . .
C90 C91 C96 124.4(11) . 2_655
C90 C91 H91 117.8 . .
C96 C91 H91 117.8 2_655 .
C90 C92 C95 122.9(11) . 2_655
C90 C92 H92 118.5 . .
C95 C92 H92 118.5 2_655 .
O31 C93 O32 127.8(9) . .
O31 C93 C94 118.2(9) . .
O32 C93 C94 113.5(9) . .
C96 C94 C95 116.9(8) . .
C96 C94 C93 122.8(9) . .
C95 C94 C93 120.3(9) . .
C94 C95 C92 119.6(11) . 3_665
C94 C95 H95 120.2 . .
C92 C95 H95 120.2 3_665 .
C91 C96 C94 119.4(10) 3_665 .
C91 C96 H96 120.3 3_665 .
C94 C96 H96 120.3 . .
O34 C97 O33 124.7(8) . .
O34 C97 C98 120.0(10) . .
O33 C97 C98 115.3(9) . .
C99 C98 C100 117.7(9) . .
C99 C98 C97 123.4(10) . .
C100 C98 C97 118.7(9) . .
C98 C99 C112 121.4(10) . 3_665
C98 C99 H99 119.3 . .
C112 C99 H99 119.3 3_665 .
C98 C100 C111 117.7(11) . 3_665
C98 C100 H100 121.2 . .
C111 C100 H100 121.2 3_665 .
O39 C101 O40 122.9(8) . .
O39 C101 C102 122.5(9) . .
O40 C101 C102 114.6(9) . .
C103 C102 C104 115.4(9) . .
C103 C102 C101 119.1(9) . .
C104 C102 C101 125.5(9) . .
C102 C103 C108 123.4(9) . 3_665
C102 C103 H103 118.3 . .
C108 C103 H103 118.3 3_665 .
C102 C104 C107 123.5(10) . 3_665
C102 C104 H104 118.2 . .
C107 C104 H104 118.2 3_665 .
O42 C105 O41 122.2(8) . .
O42 C105 C106 119.4(10) . .
O41 C105 C106 118.4(10) . .
C108 C106 C107 119.7(9) . .
C108 C106 C105 122.7(10) . .
C107 C106 C105 117.6(10) . .
C104 C107 C106 118.1(9) 2_655 .
C104 C107 H107 121.0 2_655 .
C106 C107 H107 121.0 . .
C106 C108 C103 119.9(10) . 2_655
C106 C108 H108 120.0 . .
C103 C108 H108 120.0 2_655 .
O36 C109 O35 128.8(9) . .
O36 C109 C110 115.4(9) . .
O35 C109 C110 115.6(10) . .
C112 C110 C111 114.1(9) . .
C112 C110 C109 124.0(9) . .
C111 C110 C109 121.8(10) . .
C110 C111 C100 124.2(11) . 2_655
C110 C111 H111 117.9 . .
C100 C111 H111 117.9 2_655 .
C110 C112 C99 123.8(10) . 2_655
C110 C112 H112 118.1 . .
C99 C112 H112 118.1 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O27 1.982(6) .
Ni1 O34 1.990(6) .
Ni1 O4 2.055(5) .
Ni1 O2 2.066(6) .
Ni1 O13 2.078(5) .
Ni1 O1 2.151(5) .
Ni1 Ni4 2.9633(13) .
Ni1 Ni2 2.9822(13) .
Ni2 O29 1.978(6) .
Ni2 O28 1.989(6) .
Ni2 O4 2.032(5) .
Ni2 O7 2.054(5) .
Ni2 O5 2.134(6) .
Ni2 O1 2.187(5) .
Ni2 Ni3 2.9581(13) .
Ni3 O31 1.974(6) .
Ni3 O30 1.986(6) .
Ni3 O10 2.044(5) .
Ni3 O8 2.071(6) .
Ni3 O7 2.076(5) .
Ni3 O1 2.183(5) .
Ni3 Ni4 2.9597(13) .
Ni4 O33 1.974(6) .
Ni4 O32 1.977(6) .
Ni4 O10 2.054(5) .
Ni4 O13 2.059(5) .
Ni4 O11 2.089(5) .
Ni4 O1 2.184(5) .
Ni5 O35 1.981(5) .
Ni5 O42 1.983(5) .
Ni5 O17 2.040(5) .
Ni5 O26 2.057(5) .
Ni5 O15 2.081(5) .
Ni5 O14 2.148(5) .
Ni5 Ni8 2.9628(13) .
Ni5 Ni6 2.9740(12) .
Ni6 O37 1.977(5) .
Ni6 O36 1.989(5) .
Ni6 O20 2.064(5) .
Ni6 O17 2.066(5) .
Ni6 O18 2.095(5) .
Ni6 O14 2.143(5) .
Ni6 Ni7 2.9668(13) .
Ni7 O38 1.964(5) .
Ni7 O39 1.979(5) .
Ni7 O20 2.037(5) .
Ni7 O23 2.050(5) .
Ni7 O21 2.097(5) .
Ni7 O14 2.194(5) .
Ni7 Ni8 2.9434(13) .
Ni8 O41 1.981(5) .
Ni8 O40 1.989(6) .
Ni8 O23 2.042(5) .
Ni8 O26 2.045(5) .
Ni8 O24 2.105(6) .
Ni8 O14 2.177(5) .
S1 O3 1.421(6) .
S1 O2 1.421(6) .
S1 C36 1.770(9) .
S1 C2 1.778(8) .
S2 O5 1.376(6) .
S2 O6 1.414(6) .
S2 C6 1.768(9) .
S2 C12 1.780(9) .
S3 O9 1.440(6) .
S3 O8 1.445(7) .
S3 C16 1.697(12) .
S3 C22 1.783(8) .
S4 O11 1.408(5) .
S4 O12 1.431(6) .
S4 C32 1.744(8) .
S4 C26 1.744(9) .
S5 O15 1.413(5) .
S5 O16 1.431(6) .
S5 C76 1.741(9) .
S5 C42 1.770(9) .
S6 O18 1.393(5) .
S6 O19 1.443(6) .
S6 C52 1.748(8) .
S6 C46 1.748(9) .
S7 O21 1.413(5) .
S7 O22 1.445(6) .
S7 C56 1.712(9) .
S7 C62 1.770(9) .
S8 O24 1.406(7) .
S8 O25 1.428(6) .
S8 C66 1.702(10) .
S8 C72 1.737(11) .
O4 C1 1.301(8) .
O7 C11 1.328(8) .
O10 C21 1.321(7) .
O13 C31 1.288(7) .
O17 C41 1.314(7) .
O20 C51 1.299(7) .
O23 C61 1.341(7) .
O26 C71 1.294(7) .
O27 C81 1.247(11) .
O28 C81 1.343(12) .
O29 C89 1.246(12) .
O30 C89 1.252(11) .
O31 C93 1.217(11) .
O32 C93 1.269(11) .
O33 C97 1.280(12) .
O34 C97 1.248(11) .
O35 C109 1.281(11) .
O36 C109 1.225(12) .
O37 C88 1.289(10) .
O38 C88 1.245(10) .
O39 C101 1.243(11) .
O40 C101 1.289(10) .
O41 C105 1.283(12) .
O42 C105 1.262(12) .
C1 C6 1.403(11) .
C1 C2 1.422(11) .
C2 C3 1.394(11) .
C3 C4 1.436(12) .
C3 H3 0.9500 .
C4 C5 1.415(13) .
C4 C7 1.551(13) .
C5 C6 1.338(12) .
C5 H5 0.9500 .
C7 C9 1.471(15) .
C7 C8 1.530(16) .
C7 C10 1.535(18) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.386(11) .
C11 C16 1.423(12) .
C12 C13 1.378(12) .
C13 C14 1.393(15) .
C13 H13 0.9500 .
C14 C15 1.388(15) .
C14 C17 1.514(18) .
C15 C16 1.381(14) .
C15 H15 0.9500 .
C17 C20 1.522(16) .
C17 C18 1.575(16) .
C17 C19 1.616(17) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.390(10) .
C21 C26 1.428(10) .
C22 C23 1.366(12) .
C23 C24 1.357(13) .
C23 H23 0.9500 .
C24 C25 1.422(13) .
C24 C27 1.592(14) .
C25 C26 1.376(11) .
C25 H25 0.9500 .
C27 C30 1.47(2) .
C27 C29 1.516(17) .
C27 C28 1.607(18) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.415(11) .
C31 C32 1.447(10) .
C32 C33 1.373(11) .
C33 C34 1.408(14) .
C33 H33 0.9500 .
C34 C35 1.457(14) .
C34 C37 1.503(19) .
C35 C36 1.310(11) .
C35 H35 0.9500 .
C37 C39 1.493(15) .
C37 C38 1.580(16) .
C37 C40 1.621(17) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.407(10) .
C41 C42 1.415(10) .
C42 C43 1.360(11) .
C43 C44 1.375(12) .
C43 H43 0.9500 .
C44 C45 1.459(12) .
C44 C47 1.526(12) .
C45 C46 1.401(11) .
C45 H45 0.9500 .
C47 C49 1.456(15) .
C47 C50 1.572(14) .
C47 C48 1.582(17) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.447(9) .
C51 C56 1.480(10) .
C52 C53 1.368(13) .
C53 C54 1.337(15) .
C53 H53 0.9500 .
C54 C55 1.404(14) .
C54 C57 1.601(16) .
C55 C56 1.382(10) .
C55 H55 0.9500 .
C57 C59 1.447(19) .
C57 C60 1.598(18) .
C57 C58 1.61(2) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.385(9) .
C61 C66 1.458(11) .
C62 C63 1.375(12) .
C63 C64 1.411(14) .
C63 H63 0.9500 .
C64 C65 1.407(14) .
C64 C67 1.53(2) .
C65 C66 1.362(11) .
C65 H65 0.9500 .
C67 C68 1.42(2) .
C67 C69 1.53(3) .
C67 C70 1.56(2) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.402(11) .
C71 C76 1.465(10) .
C72 C73 1.411(12) .
C73 C74 1.398(16) .
C73 H73 0.9500 .
C74 C75 1.321(15) .
C74 C77 1.567(16) .
C75 C76 1.422(13) .
C75 H75 0.9500 .
C77 C78 1.421(18) .
C77 C79 1.55(2) .
C77 C80 1.58(2) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.419(13) .
C82 C87 1.338(13) .
C82 C83 1.441(13) .
C83 C84 1.415(11) .
C83 H83 0.9500 .
C84 C85 1.380(12) .
C84 H84 0.9500 .
C85 C86 1.459(14) .
C85 C88 1.517(11) .
C86 C87 1.395(13) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C89 C90 1.523(13) .
C90 C92 1.316(15) .
C90 C91 1.336(14) .
C91 C96 1.370(13) 2_655
C91 H91 0.9500 .
C92 C95 1.402(14) 2_655
C92 H92 0.9500 .
C93 C94 1.526(12) .
C94 C96 1.381(14) .
C94 C95 1.386(14) .
C95 C92 1.402(14) 3_665
C95 H95 0.9500 .
C96 C91 1.370(13) 3_665
C96 H96 0.9500 .
C97 C98 1.474(12) .
C98 C99 1.325(14) .
C98 C100 1.375(14) .
C99 C112 1.400(13) 3_665
C99 H99 0.9500 .
C100 C111 1.413(15) 3_665
C100 H100 0.9500 .
C101 C102 1.456(12) .
C102 C103 1.352(14) .
C102 C104 1.370(13) .
C103 C108 1.383(12) 3_665
C103 H103 0.9500 .
C104 C107 1.382(12) 3_665
C104 H104 0.9500 .
C105 C106 1.486(12) .
C106 C108 1.335(13) .
C106 C107 1.387(14) .
C107 C104 1.382(12) 2_655
C107 H107 0.9500 .
C108 C103 1.383(12) 2_655
C108 H108 0.9500 .
C109 C110 1.524(13) .
C110 C112 1.325(13) .
C110 C111 1.352(15) .
C111 C100 1.413(15) 2_655
C111 H111 0.9500 .
C112 C99 1.400(13) 2_655
C112 H112 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 -0.014 0.000 73953.1 9345.2
