#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117927.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_4117927
loop_
_publ_author_name
'Feng-Rong Dai'
'Zhenqiang Wang'
_publ_section_title
;
 Modular Assembly of Metal-Organic Supercontainers Incorporating
 Sulfonylcalixarenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8002
_journal_page_last               8005
_journal_paper_doi               10.1021/ja300095j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C312 H300 Ni24 O126 S24'
_chemical_formula_sum            'C312 H300 Ni24 O126 S24'
_chemical_formula_weight         8243.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.0148(12)
_cell_length_b                   26.0148(12)
_cell_length_c                   43.710(4)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.17
_cell_volume                     29582(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            143498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8448
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         4.218
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         13204
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2800P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                9422
_reflns_number_total             13204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300095j_si_002.cif
_cod_data_source_block           MOSC-1-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4117927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.70141(4) 0.72787(4) 0.0000 0.0320(3) Uani 1 2 d S
Ni2 Ni 0.74520(3) 0.66011(3) 0.048331(16) 0.0320(3) Uani 1 1 d .
Ni3 Ni 0.78816(4) 0.59269(4) 0.0000 0.0322(3) Uani 1 2 d S
Ni4 Ni 0.45607(3) 0.56753(3) 0.174906(16) 0.0386(3) Uani 1 1 d .
S1 S 0.90470(8) 0.58159(8) 0.0000 0.0358(5) Uani 1 2 d S
S2 S 0.82362(6) 0.70986(6) 0.09056(3) 0.0398(4) Uani 1 1 d .
S3 S 0.74195(8) 0.83796(8) 0.0000 0.0380(5) Uani 1 2 d S
S4 S 0.41623(8) 0.62722(8) 0.23007(4) 0.0599(5) Uani 1 1 d .
O1 O 0.7254(2) 0.6474(2) 0.0000 0.0337(12) Uani 1 2 d S
O2 O 0.8564(2) 0.5523(2) 0.0000 0.0410(14) Uani 1 2 d S
O3 O 0.9507(2) 0.5507(2) 0.0000 0.0435(14) Uani 1 2 d S
O4 O 0.81646(15) 0.63992(15) 0.03302(9) 0.0355(9) Uani 1 1 d .
O5 O 0.77657(16) 0.68090(16) 0.08981(9) 0.0408(10) Uani 1 1 d .
O6 O 0.84295(17) 0.72268(18) 0.12054(11) 0.0512(12) Uani 1 1 d .
O7 O 0.75687(15) 0.73337(15) 0.03324(8) 0.0334(9) Uani 1 1 d .
O8 O 0.6958(2) 0.8073(2) 0.0000 0.0372(13) Uani 1 2 d S
O9 O 0.7342(2) 0.8920(2) 0.0000 0.0458(15) Uani 1 2 d S
O10 O 0.4172(2) 0.62608(19) 0.19708(10) 0.0558(13) Uani 1 1 d .
O11 O 0.3890(3) 0.6689(2) 0.24311(12) 0.0789(18) Uani 1 1 d .
O12 O 0.42338(18) 0.51600(18) 0.20450(9) 0.0469(11) Uani 1 1 d .
O13 O 0.67607(15) 0.67465(17) 0.06588(9) 0.0419(10) Uani 1 1 d .
O14 O 0.64305(15) 0.72438(16) 0.02965(9) 0.0394(10) Uani 1 1 d .
O15 O 0.45937(15) 0.76189(17) 0.02957(9) 0.0415(10) Uani 1 1 d .
O16 O 0.40861(15) 0.73080(17) 0.06612(9) 0.0413(10) Uani 1 1 d .
O17 O 0.48172(17) 0.61928(17) 0.14524(9) 0.0445(10) Uani 1 1 d .
O18 O 0.39774(17) 0.56543(16) 0.14529(9) 0.0432(10) Uani 1 1 d .
O25 O 0.5000 0.5000 0.16081(15) 0.0374(18) Uani 1 4 d S
C1 C 0.8614(2) 0.6446(2) 0.04546(12) 0.0290(12) Uani 1 1 d .
C2 C 0.9070(2) 0.6215(2) 0.03247(13) 0.0364(13) Uani 1 1 d .
C3 C 0.9553(3) 0.6266(3) 0.04573(16) 0.0570(19) Uani 1 1 d .
H3 H 0.9836 0.6082 0.0374 0.068 Uiso 1 1 calc R
C4 C 0.9631(3) 0.6585(4) 0.0712(2) 0.077(3) Uani 1 1 d .
C5 C 0.9207(2) 0.6799(3) 0.08428(15) 0.0497(17) Uani 1 1 d .
H5 H 0.9246 0.6988 0.1028 0.060 Uiso 1 1 calc R
C6 C 0.8725(2) 0.6752(2) 0.07170(13) 0.0376(13) Uani 1 1 d .
C7 C 1.0170(4) 0.6621(7) 0.0861(3) 0.131(5) Uani 1 1 d DU
C8 C 1.0359(6) 0.6107(8) 0.0969(4) 0.170(6) Uani 1 1 d U
H8A H 1.0348 0.5862 0.0799 0.204 Uiso 1 1 calc R
H8B H 1.0138 0.5984 0.1135 0.204 Uiso 1 1 calc R
H8C H 1.0713 0.6140 0.1043 0.204 Uiso 1 1 calc R
C9 C 1.0545(4) 0.6797(7) 0.0620(3) 0.168(6) Uani 1 1 d DU
H9A H 1.0884 0.6650 0.0661 0.202 Uiso 1 1 calc R
H9B H 1.0567 0.7173 0.0622 0.202 Uiso 1 1 calc R
H9C H 1.0426 0.6682 0.0418 0.202 Uiso 1 1 calc R
C10 C 1.0185(4) 0.6969(7) 0.1125(3) 0.142(6) Uani 1 1 d U
H10A H 1.0022 0.7296 0.1071 0.170 Uiso 1 1 calc R
H10B H 1.0543 0.7031 0.1184 0.170 Uiso 1 1 calc R
H10C H 1.0001 0.6812 0.1297 0.170 Uiso 1 1 calc R
C11 C 0.7804(2) 0.7717(2) 0.04503(13) 0.0331(13) Uani 1 1 d .
C12 C 0.8144(3) 0.7682(2) 0.07064(17) 0.0514(17) Uani 1 1 d .
C13 C 0.8431(4) 0.8084(3) 0.0816(2) 0.091(4) Uani 1 1 d .
H13 H 0.8644 0.8029 0.0990 0.110 Uiso 1 1 calc R
C14 C 0.8421(4) 0.8581(3) 0.0682(3) 0.109(5) Uani 1 1 d .
C15 C 0.8083(3) 0.8643(3) 0.0430(2) 0.078(3) Uani 1 1 d .
H15 H 0.8049 0.8969 0.0333 0.094 Uiso 1 1 calc R
C16 C 0.7800(3) 0.8225(2) 0.03242(17) 0.0478(16) Uani 1 1 d .
C17 C 0.8754(6) 0.9011(4) 0.0782(4) 0.147(5) Uani 1 1 d DU
C18 C 0.9075(6) 0.8884(4) 0.1034(4) 0.162(7) Uani 1 1 d U
H18A H 0.9194 0.8528 0.1013 0.195 Uiso 1 1 calc R
H18B H 0.8881 0.8919 0.1225 0.195 Uiso 1 1 calc R
H18C H 0.9372 0.9116 0.1038 0.195 Uiso 1 1 calc R
C19 C 0.9167(8) 0.9191(8) 0.0536(4) 0.196(7) Uani 1 1 d DU
H19A H 0.9105 0.9552 0.0482 0.235 Uiso 1 1 calc R
H19B H 0.9137 0.8977 0.0352 0.235 Uiso 1 1 calc R
H19C H 0.9513 0.9156 0.0622 0.235 Uiso 1 1 calc R
C20 C 0.8444(6) 0.9510(4) 0.0793(3) 0.135(5) Uani 1 1 d U
H20A H 0.8185 0.9486 0.0955 0.162 Uiso 1 1 calc R
H20B H 0.8273 0.9563 0.0596 0.162 Uiso 1 1 calc R
H20C H 0.8674 0.9799 0.0835 0.162 Uiso 1 1 calc R
C21 C 0.3945(3) 0.5212(3) 0.22825(14) 0.0495(17) Uani 1 1 d .
C22 C 0.3884(3) 0.5705(3) 0.24355(15) 0.066(2) Uani 1 1 d .
C23 C 0.3569(4) 0.5739(5) 0.2691(2) 0.109(4) Uani 1 1 d .
H23 H 0.3516 0.6071 0.2776 0.131 Uiso 1 1 calc R
C24 C 0.3334(6) 0.5338(5) 0.2829(2) 0.114(4) Uani 1 1 d D
C25 C 0.3375(4) 0.4892(4) 0.26881(17) 0.081(3) Uani 1 1 d .
H25 H 0.3170 0.4615 0.2760 0.098 Uiso 1 1 calc R
C26 C 0.3705(3) 0.4802(3) 0.24365(14) 0.059(2) Uani 1 1 d .
C27 C 0.2994(8) 0.5414(7) 0.3119(3) 0.192(7) Uani 1 1 d DU
C28 C 0.3225(8) 0.5108(8) 0.3376(3) 0.211(8) Uani 1 1 d DU
H28A H 0.3091 0.4756 0.3370 0.253 Uiso 1 1 calc R
H28B H 0.3135 0.5267 0.3572 0.253 Uiso 1 1 calc R
H28C H 0.3600 0.5100 0.3354 0.253 Uiso 1 1 calc R
C29 C 0.3062(10) 0.5899(8) 0.3259(4) 0.238(9) Uani 1 1 d DU
H29A H 0.2886 0.6163 0.3138 0.285 Uiso 1 1 calc R
H29B H 0.3429 0.5979 0.3270 0.285 Uiso 1 1 calc R
H29C H 0.2917 0.5891 0.3466 0.285 Uiso 1 1 calc R
C30 C 0.2502(8) 0.5179(10) 0.3046(4) 0.238(9) Uani 1 1 d DU
H30A H 0.2545 0.4806 0.3030 0.285 Uiso 1 1 calc R
H30B H 0.2376 0.5316 0.2852 0.285 Uiso 1 1 calc R
H30C H 0.2255 0.5257 0.3209 0.285 Uiso 1 1 calc R
C31 C 0.5882(2) 0.6950(2) 0.06889(13) 0.0398(14) Uani 1 1 d .
C32 C 0.5463(2) 0.7186(2) 0.05608(12) 0.0345(13) Uani 1 1 d .
H32 H 0.5503 0.7384 0.0380 0.041 Uiso 1 1 calc R
C33 C 0.4980(2) 0.7136(2) 0.06939(14) 0.0424(14) Uani 1 1 d .
C34 C 0.4918(2) 0.6845(2) 0.09509(13) 0.0385(14) Uani 1 1 d .
H34 H 0.4587 0.6814 0.1041 0.046 Uiso 1 1 calc R
C35 C 0.5335(2) 0.6594(2) 0.10819(13) 0.0399(14) Uani 1 1 d .
C36 C 0.5822(2) 0.6657(2) 0.09539(13) 0.0344(13) Uani 1 1 d .
H36 H 0.6112 0.6500 0.1047 0.041 Uiso 1 1 calc R
C37 C 0.6405(2) 0.6974(2) 0.05335(12) 0.0335(13) Uani 1 1 d .
C38 C 0.4509(2) 0.7362(2) 0.05346(13) 0.0353(13) Uani 1 1 d .
C39 C 0.5261(2) 0.6237(2) 0.13514(12) 0.0336(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O14 Ni1 O14 80.9(2) . 11
O14 Ni1 O7 175.08(16) . 11
O14 Ni1 O7 94.48(16) 11 11
O14 Ni1 O7 94.48(16) . .
O14 Ni1 O7 175.08(16) 11 .
O7 Ni1 O7 90.1(2) 11 .
O14 Ni1 O8 89.54(17) . .
O14 Ni1 O8 89.54(17) 11 .
O7 Ni1 O8 88.85(15) 11 .
O7 Ni1 O8 88.85(15) . .
O14 Ni1 O1 100.00(16) . .
O14 Ni1 O1 100.00(16) 11 .
O7 Ni1 O1 82.29(15) 11 .
O7 Ni1 O1 82.29(15) . .
O8 Ni1 O1 167.4(2) . .
O14 Ni1 Ni2 136.37(13) . 11
O14 Ni1 Ni2 78.68(11) 11 11
O7 Ni1 Ni2 43.13(11) 11 11
O7 Ni1 Ni2 105.94(11) . 11
O8 Ni1 Ni2 128.12(7) . 11
O1 Ni1 Ni2 47.42(4) . 11
O14 Ni1 Ni2 78.68(11) . .
O14 Ni1 Ni2 136.37(13) 11 .
O7 Ni1 Ni2 105.94(11) 11 .
O7 Ni1 Ni2 43.13(11) . .
O8 Ni1 Ni2 128.12(7) . .
O1 Ni1 Ni2 47.42(4) . .
Ni2 Ni1 Ni2 90.38(4) 11 .
O16 Ni2 O13 81.36(18) 4_565 .
O16 Ni2 O7 175.07(16) 4_565 .
O13 Ni2 O7 94.68(17) . .
O16 Ni2 O4 93.90(17) 4_565 .
O13 Ni2 O4 174.92(17) . .
O7 Ni2 O4 89.95(16) . .
O16 Ni2 O5 88.07(17) 4_565 .
O13 Ni2 O5 88.21(17) . .
O7 Ni2 O5 88.88(16) . .
O4 Ni2 O5 89.79(16) . .
O16 Ni2 O1 101.35(18) 4_565 .
O13 Ni2 O1 100.79(18) . .
O7 Ni2 O1 82.22(17) . .
O4 Ni2 O1 81.88(18) . .
O5 Ni2 O1 167.78(18) . .
O16 Ni2 Ni3 79.48(12) 4_565 .
O13 Ni2 Ni3 136.67(13) . .
O7 Ni2 Ni3 105.44(11) . .
O4 Ni2 Ni3 43.21(11) . .
O5 Ni2 Ni3 129.27(12) . .
O1 Ni2 Ni3 46.75(14) . .
O16 Ni2 Ni1 137.63(13) 4_565 .
O13 Ni2 Ni1 79.37(12) . .
O7 Ni2 Ni1 43.48(11) . .
O4 Ni2 Ni1 105.50(11) . .
O5 Ni2 Ni1 128.35(12) . .
O1 Ni2 Ni1 47.00(14) . .
Ni3 Ni2 Ni1 89.36(3) . .
O15 Ni3 O15 80.9(2) 10_565 4_565
O15 Ni3 O4 174.33(17) 10_565 .
O15 Ni3 O4 94.27(16) 4_565 .
O15 Ni3 O4 94.27(16) 10_565 11
O15 Ni3 O4 174.33(17) 4_565 11
O4 Ni3 O4 90.4(2) . 11
O15 Ni3 O2 87.10(18) 10_565 .
O15 Ni3 O2 87.10(18) 4_565 .
O4 Ni3 O2 89.76(16) . .
O4 Ni3 O2 89.76(16) 11 .
O15 Ni3 O1 100.84(17) 10_565 .
O15 Ni3 O1 100.84(17) 4_565 .
O4 Ni3 O1 82.87(15) . .
O4 Ni3 O1 82.86(15) 11 .
O2 Ni3 O1 169.5(2) . .
O15 Ni3 Ni2 137.30(14) 10_565 .
O15 Ni3 Ni2 79.08(12) 4_565 .
O4 Ni3 Ni2 43.38(11) . .
O4 Ni3 Ni2 106.55(12) 11 .
O2 Ni3 Ni2 128.73(7) . .
O1 Ni3 Ni2 47.70(4) . .
O15 Ni3 Ni2 79.08(12) 10_565 11
O15 Ni3 Ni2 137.30(14) 4_565 11
O4 Ni3 Ni2 106.55(12) . 11
O4 Ni3 Ni2 43.38(11) 11 11
O2 Ni3 Ni2 128.73(7) . 11
O1 Ni3 Ni2 47.70(4) . 11
Ni2 Ni3 Ni2 90.90(4) . 11
O17 Ni4 O18 81.39(18) . .
O17 Ni4 O12 94.52(18) . 4_565
O18 Ni4 O12 174.85(18) . 4_565
O17 Ni4 O12 175.11(19) . .
O18 Ni4 O12 94.36(19) . .
O12 Ni4 O12 89.6(2) 4_565 .
O17 Ni4 O10 88.34(19) . .
O18 Ni4 O10 87.27(19) . .
O12 Ni4 O10 89.50(19) 4_565 .
O12 Ni4 O10 89.03(19) . .
O17 Ni4 O25 100.67(18) . .
O18 Ni4 O25 101.12(18) . .
O12 Ni4 O25 82.66(18) 4_565 .
O12 Ni4 O25 82.47(17) . .
O10 Ni4 O25 168.5(2) . .
O17 Ni4 Ni4 79.14(13) . 4_565
O18 Ni4 Ni4 137.59(12) . 4_565
O12 Ni4 Ni4 43.63(12) 4_565 4_565
O12 Ni4 Ni4 105.70(13) . 4_565
O10 Ni4 Ni4 129.09(15) . 4_565
O25 Ni4 Ni4 47.28(5) . 4_565
O17 Ni4 Ni4 137.15(12) . 2_655
O18 Ni4 Ni4 79.38(13) . 2_655
O12 Ni4 Ni4 105.77(14) 4_565 2_655
O12 Ni4 Ni4 43.41(12) . 2_655
O10 Ni4 Ni4 128.24(15) . 2_655
O25 Ni4 Ni4 47.28(5) . 2_655
Ni4 Ni4 Ni4 90.0 4_565 2_655
O3 S1 O2 114.9(3) . .
O3 S1 C2 107.5(2) . .
O2 S1 C2 109.6(2) . .
O3 S1 C2 107.5(2) . 11
O2 S1 C2 109.6(2) . 11
C2 S1 C2 107.5(4) . 11
O6 S2 O5 116.0(3) . .
O6 S2 C12 107.3(3) . .
O5 S2 C12 108.9(3) . .
O6 S2 C6 107.0(3) . .
O5 S2 C6 109.6(3) . .
C12 S2 C6 107.8(3) . .
O9 S3 O8 115.5(3) . .
O9 S3 C16 107.6(3) . 11
O8 S3 C16 109.8(3) . 11
O9 S3 C16 107.6(3) . .
O8 S3 C16 109.8(3) . .
C16 S3 C16 105.9(5) 11 .
O11 S4 O10 115.3(3) . .
O11 S4 C22 107.7(4) . .
O10 S4 C22 109.1(3) . .
O11 S4 C26 108.1(4) . 4_565
O10 S4 C26 108.7(3) . 4_565
C22 S4 C26 107.8(4) . 4_565
Ni3 O1 Ni1 147.7(3) . .
Ni3 O1 Ni2 85.55(14) . .
Ni1 O1 Ni2 85.58(14) . .
Ni3 O1 Ni2 85.55(14) . 11
Ni1 O1 Ni2 85.58(14) . 11
Ni2 O1 Ni2 147.7(3) . 11
S1 O2 Ni3 118.2(3) . .
C1 O4 Ni3 133.0(3) . .
C1 O4 Ni2 131.2(3) . .
Ni3 O4 Ni2 93.41(16) . .
S2 O5 Ni2 119.7(3) . .
C11 O7 Ni2 132.1(4) . .
C11 O7 Ni1 132.5(4) . .
Ni2 O7 Ni1 93.39(16) . .
S3 O8 Ni1 119.6(3) . .
S4 O10 Ni4 119.5(3) . .
C21 O12 Ni4 131.2(4) . 2_655
C21 O12 Ni4 133.0(4) . .
Ni4 O12 Ni4 92.96(16) 2_655 .
C37 O13 Ni2 126.9(4) . .
C37 O14 Ni1 127.0(4) . .
C38 O15 Ni3 126.9(4) . 2_655
C38 O16 Ni2 127.1(4) . 2_655
C39 O17 Ni4 127.4(4) . .
C39 O18 Ni4 126.4(4) 2_655 .
Ni4 O25 Ni4 85.44(9) 3_665 4_565
Ni4 O25 Ni4 147.2(3) 3_665 .
Ni4 O25 Ni4 85.44(9) 4_565 .
Ni4 O25 Ni4 85.44(9) 3_665 2_655
Ni4 O25 Ni4 147.2(3) 4_565 2_655
Ni4 O25 Ni4 85.44(9) . 2_655
O4 C1 C6 125.0(5) . .
O4 C1 C2 122.4(5) . .
C6 C1 C2 112.4(5) . .
C3 C2 C1 122.6(5) . .
C3 C2 S1 115.1(5) . .
C1 C2 S1 122.3(4) . .
C2 C3 C4 121.2(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 117.4(6) . .
C5 C4 C7 122.0(7) . .
C3 C4 C7 120.1(8) . .
C4 C5 C6 122.3(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 123.8(6) . .
C5 C6 S2 115.2(5) . .
C1 C6 S2 121.0(4) . .
C8 C7 C10 107.1(13) . .
C8 C7 C9 106.2(12) . .
C10 C7 C9 110.3(12) . .
C8 C7 C4 112.0(12) . .
C10 C7 C4 113.1(9) . .
C9 C7 C4 107.9(10) . .
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 124.1(5) . .
O7 C11 C16 124.1(5) . .
C12 C11 C16 111.5(5) . .
C13 C12 C11 124.1(7) . .
C13 C12 S2 114.2(5) . .
C11 C12 S2 121.7(5) . .
C12 C13 C14 122.7(7) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 115.9(7) . .
C13 C14 C17 123.7(8) . .
C15 C14 C17 120.4(9) . .
C16 C15 C14 119.7(7) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C11 126.2(6) . .
C15 C16 S3 112.5(5) . .
C11 C16 S3 121.4(5) . .
C18 C17 C14 113.3(10) . .
C18 C17 C20 119.0(13) . .
C14 C17 C20 109.9(11) . .
C18 C17 C19 101.3(14) . .
C14 C17 C19 114.7(16) . .
C20 C17 C19 97.4(12) . .
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 . .
O12 C21 C26 124.4(6) . .
O12 C21 C22 121.8(6) . .
C26 C21 C22 113.5(6) . .
C23 C22 C21 119.5(9) . .
C23 C22 S4 117.5(8) . .
C21 C22 S4 123.0(5) . .
C24 C23 C22 125.2(11) . .
C24 C23 H23 117.4 . .
C22 C23 H23 117.4 . .
C25 C24 C23 115.8(9) . .
C25 C24 C27 122.4(12) . .
C23 C24 C27 121.5(11) . .
C24 C25 C26 123.9(10) . .
C24 C25 H25 118.0 . .
C26 C25 H25 118.0 . .
C25 C26 C21 121.0(8) . .
C25 C26 S4 116.0(6) . 2_655
C21 C26 S4 122.5(5) . 2_655
C29 C27 C28 95.7(16) . .
C29 C27 C30 125(2) . .
C28 C27 C30 107.0(17) . .
C29 C27 C24 113.2(12) . .
C28 C27 C24 108.3(14) . .
C30 C27 C24 105.7(13) . .
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 . .
C32 C31 C36 119.6(6) . .
C32 C31 C37 120.7(5) . .
C36 C31 C37 119.5(5) . .
C31 C32 C33 120.5(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.2(6) . .
C34 C33 C38 119.5(5) . .
C32 C33 C38 120.0(5) . .
C33 C34 C35 120.5(6) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.3(6) . .
C34 C35 C39 120.7(5) . .
C36 C35 C39 119.9(5) . .
C31 C36 C35 119.9(6) . .
C31 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
O13 C37 O14 126.9(5) . .
O13 C37 C31 117.0(5) . .
O14 C37 C31 116.0(5) . .
O16 C38 O15 125.8(5) . .
O16 C38 C33 117.8(5) . .
O15 C38 C33 116.2(5) . .
O17 C39 O18 126.6(5) . 4_565
O17 C39 C35 116.8(5) . .
O18 C39 C35 116.6(5) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O14 1.998(4) .
Ni1 O14 1.998(4) 11
Ni1 O7 2.053(4) 11
Ni1 O7 2.053(4) .
Ni1 O8 2.071(6) .
Ni1 O1 2.184(5) .
Ni1 Ni2 2.9778(10) 11
Ni1 Ni2 2.9778(10) .
Ni2 O16 1.985(4) 4_565
Ni2 O13 1.991(4) .
Ni2 O7 2.039(4) .
Ni2 O4 2.040(4) .
Ni2 O5 2.061(4) .
Ni2 O1 2.1993(16) .
Ni2 Ni3 2.9645(10) .
Ni3 O15 1.993(4) 10_565
Ni3 O15 1.993(4) 4_565
Ni3 O4 2.033(4) .
Ni3 O4 2.033(4) 11
Ni3 O2 2.064(6) .
Ni3 O1 2.166(5) .
Ni3 Ni2 2.9645(10) 11
Ni4 O17 1.985(4) .
Ni4 O18 1.995(4) .
Ni4 O12 2.039(4) 4_565
Ni4 O12 2.048(4) .
Ni4 O10 2.069(5) .
Ni4 O25 2.184(2) .
Ni4 Ni4 2.9638(12) 4_565
Ni4 Ni4 2.9638(12) 2_655
S1 O3 1.442(6) .
S1 O2 1.468(6) .
S1 C2 1.760(6) .
S1 C2 1.760(6) 11
S2 O6 1.443(4) .
S2 O5 1.438(4) .
S2 C12 1.765(7) .
S2 C6 1.763(6) .
S3 O9 1.420(6) .
S3 O8 1.441(6) .
S3 C16 1.775(7) 11
S3 C16 1.775(7) .
S4 O11 1.416(6) .
S4 O10 1.443(5) .
S4 C22 1.746(9) .
S4 C26 1.767(8) 4_565
O1 Ni2 2.1993(16) 11
O4 C1 1.294(6) .
O7 C11 1.280(7) .
O12 C21 1.288(7) .
O12 Ni4 2.039(4) 2_655
O13 C37 1.227(7) .
O14 C37 1.252(7) .
O15 C38 1.260(7) .
O15 Ni3 1.993(4) 2_655
O16 C38 1.239(7) .
O16 Ni2 1.985(4) 2_655
O17 C39 1.242(7) .
O18 C39 1.246(7) 2_655
O25 Ni4 2.184(2) 3_665
O25 Ni4 2.184(2) 4_565
O25 Ni4 2.184(2) 2_655
C1 C6 1.426(8) .
C1 C2 1.447(8) .
C2 C3 1.391(9) .
C3 C4 1.401(10) .
C3 H3 0.9500 .
C4 C5 1.362(10) .
C4 C7 1.551(12) .
C5 C6 1.376(9) .
C5 H5 0.9500 .
C7 C8 1.50(2) .
C7 C10 1.468(14) .
C7 C9 1.507(16) .
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 1.430(9) .
C11 C16 1.431(8) .
C12 C13 1.373(10) .
C13 C14 1.420(12) .
C13 H13 0.9500 .
C14 C15 1.420(12) .
C14 C17 1.482(13) .
C15 C16 1.391(10) .
C15 H15 0.9500 .
C17 C18 1.421(16) .
C17 C20 1.528(17) .
C17 C19 1.591(19) .
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 C26 1.408(10) .
C21 C22 1.455(10) .
C22 C23 1.389(10) .
C23 C24 1.351(16) .
C23 H23 0.9500 .
C24 C25 1.319(14) .
C24 C27 1.558(13) .
C25 C26 1.416(10) .
C25 H25 0.9500 .
C26 S4 1.767(8) 2_655
C27 C29 1.415(19) .
C27 C28 1.50(2) .
C27 C30 1.451(19) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.369(8) .
C31 C36 1.396(8) .
C31 C37 1.523(8) .
C32 C33 1.390(8) .
C32 H32 0.9500 .
C33 C34 1.365(9) .
C33 C38 1.527(9) .
C34 C35 1.389(9) .
C34 H34 0.9500 .
C35 C36 1.395(8) .
C35 C39 1.513(8) .
C36 H36 0.9500 .
C39 O18 1.246(7) 4_565
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 0.000 0.000 0.000 1058.5 233.0
2 -0.008 0.495 0.017 13065.6 1472.2
3 0.000 0.000 0.500 318.5 79.1
4 0.500 0.500 0.500 1041.3 234.6
5 0.500 0.500 0.000 318.5 79.1
