#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:26:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178950 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/79/4117930.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_4117930
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         'C216 H108 Ni24 O126 S24'
_chemical_formula_sum            'C216 H108 Ni24 O126 S24'
_chemical_formula_weight         6897.50
_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            3
_cell_length_a                   25.5358(10)
_cell_length_b                   25.5358(10)
_cell_length_c                   60.059(5)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.20
_cell_measurement_theta_min      2.29
_cell_volume                     33916(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            70100
_diffrn_reflns_theta_full        20.22
_diffrn_reflns_theta_max         20.22
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.6580
_exptl_absorpt_correction_T_min  0.5474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10404
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                5590
_reflns_number_total             7277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300095j_si_005.cif
_cod_data_source_block           MOSC-2-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_original_sg_symbol_H-M      'R -3'
_cod_database_code               4117930
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 0.21139(4) 0.22481(4) 0.093999(14) 0.0749(4) Uani 1 1 d .
Ni2 Ni 0.26277(4) 0.30168(4) 0.052751(15) 0.0827(4) Uani 1 1 d .
Ni3 Ni 0.16009(5) 0.32765(4) 0.052706(15) 0.0820(4) Uani 1 1 d .
Ni4 Ni 0.10884(4) 0.25116(4) 0.093847(13) 0.0727(4) Uani 1 1 d .
S1 S 0.29226(11) 0.26976(13) 0.13407(4) 0.1102(8) Uani 1 1 d .
S2 S 0.38526(14) 0.40956(15) 0.05713(4) 0.1527(14) Uani 1 1 d .
S3 S 0.19511(19) 0.45742(12) 0.05785(5) 0.1408(12) Uani 1 1 d .
S4 S 0.10115(11) 0.31555(10) 0.13366(4) 0.0975(7) Uani 1 1 d .
O1 O 0.16384(15) 0.24286(17) 0.06458(5) 0.0482(10) Uani 1 1 d .
O2 O 0.2583(2) 0.2194(3) 0.12107(8) 0.0978(16) Uani 1 1 d .
O3 O 0.3221(3) 0.2589(4) 0.15162(13) 0.171(3) Uani 1 1 d .
O4 O 0.2870(2) 0.3052(2) 0.08544(8) 0.0937(16) Uani 1 1 d .
O5 O 0.3522(3) 0.3591(3) 0.04437(10) 0.137(2) Uani 1 1 d .
O6 O 0.4450(3) 0.4446(5) 0.04970(14) 0.216(5) Uani 1 1 d .
O7 O 0.2507(2) 0.3752(2) 0.05787(8) 0.0977(17) Uani 1 1 d .
O8 O 0.1627(3) 0.4052(2) 0.04450(9) 0.119(2) Uani 1 1 d .
O9 O 0.1901(4) 0.5077(3) 0.04971(14) 0.172(3) Uani 1 1 d .
O10 O 0.1467(2) 0.3396(2) 0.08515(8) 0.0855(14) Uani 1 1 d .
O11 O 0.0674(3) 0.2664(2) 0.12041(9) 0.0996(16) Uani 1 1 d .
O12 O 0.0649(3) 0.3210(3) 0.15155(10) 0.127(2) Uani 1 1 d .
O13 O 0.1817(2) 0.27088(18) 0.11292(8) 0.0759(13) Uani 1 1 d .
O14 O 0.2759(2) 0.2320(2) 0.04569(8) 0.0921(15) Uani 1 1 d .
O15 O 0.2362(2) 0.1760(2) 0.07612(8) 0.0829(14) Uani 1 1 d .
O16 O 0.2954(2) 0.0532(3) -0.02012(8) 0.0990(17) Uani 1 1 d .
O17 O 0.3162(2) 0.1491(3) -0.02059(8) 0.0953(16) Uani 1 1 d .
O18 O 0.2107(2) -0.0714(2) 0.04561(9) 0.0895(15) Uani 1 1 d .
O19 O 0.1925(2) -0.0342(2) 0.07601(9) 0.0857(14) Uani 1 1 d .
O20 O 0.0654(2) 0.1628(2) 0.10188(8) 0.0793(13) Uani 1 1 d .
O21 O 0.1423(2) 0.1442(2) 0.10137(8) 0.0788(13) Uani 1 1 d .
C1 C 0.3368(3) 0.3381(3) 0.09609(12) 0.086(2) Uani 1 1 d .
C2 C 0.3484(4) 0.3265(4) 0.11762(13) 0.111(3) Uani 1 1 d .
C3 C 0.4017(6) 0.3623(6) 0.12822(16) 0.152(5) Uani 1 1 d .
H3A H 0.4063 0.3538 0.1433 0.183 Uiso 1 1 calc R
C4 C 0.4468(6) 0.4081(7) 0.1181(2) 0.180(6) Uani 1 1 d .
H4A H 0.4843 0.4312 0.1257 0.216 Uiso 1 1 calc R
C5 C 0.4398(5) 0.4241(6) 0.0950(2) 0.210(7) Uani 1 1 d .
H5 H 0.4715 0.4587 0.0879 0.252 Uiso 1 1 calc R
C6 C 0.3869(4) 0.3880(4) 0.08437(16) 0.128(4) Uani 1 1 d .
C7 C 0.2871(5) 0.4334(4) 0.05740(13) 0.127(4) Uani 1 1 d D
C8 C 0.3488(5) 0.4552(4) 0.05688(18) 0.135(4) Uani 1 1 d D
C9 C 0.3923(6) 0.5173(6) 0.0566(3) 0.207(7) Uiso 1 1 d D
H9A H 0.4344 0.5309 0.0565 0.249 Uiso 1 1 calc R
C10 C 0.3706(6) 0.5578(5) 0.0566(3) 0.223(9) Uani 1 1 d D
H10A H 0.3987 0.6000 0.0567 0.268 Uiso 1 1 calc R
C11 C 0.3103(7) 0.5383(4) 0.0564(2) 0.222(9) Uani 1 1 d D
H11A H 0.2975 0.5674 0.0558 0.267 Uiso 1 1 calc R
C12 C 0.2661(5) 0.4762(4) 0.05710(17) 0.157(6) Uani 1 1 d D
C13 C 0.1476(4) 0.3832(4) 0.09629(14) 0.105(3) Uani 1 1 d D
C14 C 0.1719(6) 0.4417(4) 0.08550(15) 0.140(4) Uani 1 1 d D
C15 C 0.1816(9) 0.4934(4) 0.0967(2) 0.244(7) Uani 1 1 d DU
H15A H 0.2036 0.5321 0.0900 0.293 Uiso 1 1 calc R
C16 C 0.1588(8) 0.4869(5) 0.1177(2) 0.269(7) Uani 1 1 d DU
H16A H 0.1587 0.5202 0.1247 0.323 Uiso 1 1 calc R
C17 C 0.1353(7) 0.4314(5) 0.12907(19) 0.249(7) Uani 1 1 d DU
H17A H 0.1232 0.4287 0.1442 0.299 Uiso 1 1 calc R
C18 C 0.1297(5) 0.3800(4) 0.11820(13) 0.140(4) Uani 1 1 d D
C19 C 0.1950(4) 0.2917(4) 0.13386(14) 0.089(2) Uani 1 1 d .
C20 C 0.1618(4) 0.3149(4) 0.14484(13) 0.097(3) Uani 1 1 d .
C21 C 0.1778(5) 0.3349(6) 0.16646(19) 0.168(6) Uani 1 1 d .
H21A H 0.1565 0.3504 0.1745 0.202 Uiso 1 1 calc R
C22 C 0.2271(7) 0.3318(10) 0.1764(2) 0.248(10) Uani 1 1 d .
H22A H 0.2360 0.3447 0.1915 0.298 Uiso 1 1 calc R
C23 C 0.2611(6) 0.3135(8) 0.1673(2) 0.213(8) Uani 1 1 d .
H23A H 0.2927 0.3117 0.1750 0.256 Uiso 1 1 calc R
C24 C 0.2463(4) 0.2962(5) 0.14458(14) 0.114(3) Uani 1 1 d .
C25 C 0.2606(3) 0.1340(3) 0.04540(12) 0.0666(18) Uani 1 1 d .
C26 C 0.2814(3) 0.1425(4) 0.02408(12) 0.080(2) Uani 1 1 d .
H26A H 0.2960 0.1804 0.0169 0.096 Uiso 1 1 calc R
C27 C 0.2805(3) 0.0917(4) 0.01270(11) 0.080(2) Uani 1 1 d .
C28 C 0.2590(3) 0.0363(4) 0.02363(12) 0.078(2) Uani 1 1 d .
H28A H 0.2573 0.0026 0.0163 0.094 Uiso 1 1 calc R
C29 C 0.2402(3) 0.0322(4) 0.04549(12) 0.084(2) Uani 1 1 d .
C30 C 0.2394(4) 0.0810(4) 0.05675(13) 0.082(2) Uani 1 1 d .
H30A H 0.2247 0.0767 0.0716 0.099 Uiso 1 1 calc R
C31 C 0.2567(3) 0.1858(3) 0.05717(13) 0.078(2) Uani 1 1 d .
C32 C 0.2979(4) 0.0982(4) -0.01190(15) 0.089(2) Uani 1 1 d .
C33 C 0.2093(4) -0.0327(5) 0.05718(14) 0.096(3) Uani 1 1 d .
C34 C 0.0621(3) 0.0215(3) 0.10349(11) 0.0645(18) Uani 1 1 d .
H34 H 0.1044 0.0357 0.1034 0.077 Uiso 1 1 calc R
C35 C 0.0411(3) 0.0612(3) 0.10354(11) 0.0611(17) Uani 1 1 d .
C36 C 0.0899(4) 0.1312(4) 0.10163(11) 0.073(2) 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
O15 Ni1 O21 82.2(2) . .
O15 Ni1 O13 176.85(19) . .
O21 Ni1 O13 94.61(19) . .
O15 Ni1 O4 93.3(2) . .
O21 Ni1 O4 175.3(2) . .
O13 Ni1 O4 89.9(2) . .
O15 Ni1 O2 90.3(2) . .
O21 Ni1 O2 90.0(2) . .
O13 Ni1 O2 89.8(2) . .
O4 Ni1 O2 88.7(2) . .
O15 Ni1 O1 94.38(18) . .
O21 Ni1 O1 95.42(17) . .
O13 Ni1 O1 85.80(16) . .
O4 Ni1 O1 86.27(17) . .
O2 Ni1 O1 173.27(19) . .
O14 Ni2 O16 82.9(2) . 12
O14 Ni2 O4 93.5(2) . .
O16 Ni2 O4 176.1(3) 12 .
O14 Ni2 O5 87.8(3) . .
O16 Ni2 O5 88.3(2) 12 .
O4 Ni2 O5 90.0(2) . .
O14 Ni2 O7 176.2(2) . .
O16 Ni2 O7 93.8(2) 12 .
O4 Ni2 O7 89.8(2) . .
O5 Ni2 O7 90.4(3) . .
O14 Ni2 O1 95.81(18) . .
O16 Ni2 O1 95.21(19) 12 .
O4 Ni2 O1 86.67(16) . .
O5 Ni2 O1 175.2(2) . .
O7 Ni2 O1 86.19(17) . .
O17 Ni3 O18 82.3(2) 12 2
O17 Ni3 O8 86.9(2) 12 .
O18 Ni3 O8 89.4(3) 2 .
O17 Ni3 O10 175.4(2) 12 .
O18 Ni3 O10 93.7(2) 2 .
O8 Ni3 O10 90.7(2) . .
O17 Ni3 O7 94.5(2) 12 .
O18 Ni3 O7 176.5(2) 2 .
O8 Ni3 O7 88.9(3) . .
O10 Ni3 O7 89.5(2) . .
O17 Ni3 O1 96.47(19) 12 .
O18 Ni3 O1 94.91(18) 2 .
O8 Ni3 O1 174.8(2) . .
O10 Ni3 O1 86.21(16) . .
O7 Ni3 O1 86.85(18) . .
O19 Ni4 O20 82.7(2) 2 .
O19 Ni4 O13 176.4(2) 2 .
O20 Ni4 O13 93.79(19) . .
O19 Ni4 O10 93.4(2) 2 .
O20 Ni4 O10 175.8(2) . .
O13 Ni4 O10 90.08(19) . .
O19 Ni4 O11 88.5(2) 2 .
O20 Ni4 O11 88.8(2) . .
O13 Ni4 O11 90.5(2) . .
O10 Ni4 O11 89.6(2) . .
O19 Ni4 O1 95.26(18) 2 .
O20 Ni4 O1 95.66(17) . .
O13 Ni4 O1 85.91(16) . .
O10 Ni4 O1 86.18(17) . .
O11 Ni4 O1 174.5(2) . .
O2 S1 O3 112.9(5) . .
O2 S1 C2 109.0(4) . .
O3 S1 C2 106.7(5) . .
O2 S1 C24 109.7(4) . .
O3 S1 C24 110.0(5) . .
C2 S1 C24 108.5(5) . .
O5 S2 O6 112.6(5) . .
O5 S2 C6 109.3(4) . .
O6 S2 C6 108.2(5) . .
O5 S2 C8 109.1(5) . .
O6 S2 C8 109.3(7) . .
C6 S2 C8 108.2(6) . .
O8 S3 O9 112.2(5) . .
O8 S3 C12 107.6(5) . .
O9 S3 C12 108.1(6) . .
O8 S3 C14 110.6(4) . .
O9 S3 C14 110.9(5) . .
C12 S3 C14 107.2(6) . .
O11 S4 O12 112.0(4) . .
O11 S4 C20 112.4(4) . .
O12 S4 C20 109.5(4) . .
O11 S4 C18 109.8(4) . .
O12 S4 C18 107.0(4) . .
C20 S4 C18 105.9(5) . .
Ni2 O1 Ni1 81.52(11) . .
Ni2 O1 Ni4 133.37(18) . .
Ni1 O1 Ni4 80.92(11) . .
Ni2 O1 Ni3 80.87(11) . .
Ni1 O1 Ni3 133.51(18) . .
Ni4 O1 Ni3 80.74(12) . .
S1 O2 Ni1 119.9(4) . .
C1 O4 Ni2 133.0(4) . .
C1 O4 Ni1 130.8(5) . .
Ni2 O4 Ni1 94.8(2) . .
S2 O5 Ni2 118.3(4) . .
C7 O7 Ni3 129.1(7) . .
C7 O7 Ni2 133.3(7) . .
Ni3 O7 Ni2 94.40(19) . .
S3 O8 Ni3 120.3(4) . .
C13 O10 Ni3 134.2(5) . .
C13 O10 Ni4 128.3(5) . .
Ni3 O10 Ni4 95.9(2) . .
S4 O11 Ni4 118.6(4) . .
C19 O13 Ni4 130.5(5) . .
C19 O13 Ni1 131.2(5) . .
Ni4 O13 Ni1 95.86(18) . .
C31 O14 Ni2 124.3(5) . .
C31 O15 Ni1 127.9(5) . .
C32 O16 Ni2 126.2(6) . 11
C32 O17 Ni3 126.1(6) . 11
C33 O18 Ni3 124.7(6) . 3
C33 O19 Ni4 125.7(6) . 3
C36 O20 Ni4 123.4(5) . .
C36 O21 Ni1 125.3(5) . .
O4 C1 C2 124.6(7) . .
O4 C1 C6 118.6(7) . .
C2 C1 C6 116.6(7) . .
C3 C2 C1 122.7(9) . .
C3 C2 S1 115.0(7) . .
C1 C2 S1 121.9(6) . .
C4 C3 C2 121.5(10) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 120.3(10) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C6 C5 C4 118.1(10) . .
C6 C5 H5 120.9 . .
C4 C5 H5 120.9 . .
C5 C6 C1 120.4(10) . .
C5 C6 S2 113.8(9) . .
C1 C6 S2 125.7(6) . .
O7 C7 C8 118.8(10) . .
O7 C7 C12 122.9(9) . .
C8 C7 C12 118.3(7) . .
C7 C8 C9 123.5(9) . .
C7 C8 S2 125.8(7) . .
C9 C8 S2 110.7(9) . .
C10 C9 C8 116.9(9) . .
C10 C9 H9A 121.5 . .
C8 C9 H9A 121.5 . .
C11 C10 C9 121.6(9) . .
C11 C10 H10A 119.2 . .
C9 C10 H10A 119.2 . .
C10 C11 C12 122.3(10) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C11 C12 C7 117.4(9) . .
C11 C12 S3 118.6(9) . .
C7 C12 S3 124.0(7) . .
O10 C13 C18 125.5(8) . .
O10 C13 C14 118.1(8) . .
C18 C13 C14 116.3(8) . .
C15 C14 C13 122.9(9) . .
C15 C14 S3 111.4(8) . .
C13 C14 S3 125.6(6) . .
C16 C15 C14 118.0(10) . .
C16 C15 H15A 121.0 . .
C14 C15 H15A 121.0 . .
C15 C16 C17 120.9(11) . .
C15 C16 H16A 119.6 . .
C17 C16 H16A 119.6 . .
C18 C17 C16 120.4(10) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C13 C18 C17 120.7(9) . .
C13 C18 S4 123.0(6) . .
C17 C18 S4 116.3(7) . .
O13 C19 C24 120.1(8) . .
O13 C19 C20 121.1(7) . .
C24 C19 C20 118.6(8) . .
C21 C20 C19 117.7(9) . .
C21 C20 S4 118.1(7) . .
C19 C20 S4 124.1(6) . .
C20 C21 C22 118.5(10) . .
C20 C21 H21A 120.7 . .
C22 C21 H21A 120.7 . .
C23 C22 C21 127.5(11) . .
C23 C22 H22A 116.2 . .
C21 C22 H22A 116.2 . .
C22 C23 C24 113.3(12) . .
C22 C23 H23A 123.4 . .
C24 C23 H23A 123.4 . .
C19 C24 C23 123.6(9) . .
C19 C24 S1 125.6(7) . .
C23 C24 S1 110.0(8) . .
C26 C25 C30 124.0(7) . .
C26 C25 C31 118.6(7) . .
C30 C25 C31 117.2(6) . .
C25 C26 C27 117.8(7) . .
C25 C26 H26A 121.1 . .
C27 C26 H26A 121.1 . .
C28 C27 C26 120.2(6) . .
C28 C27 C32 120.7(8) . .
C26 C27 C32 118.8(8) . .
C29 C28 C27 117.9(7) . .
C29 C28 H28A 121.0 . .
C27 C28 H28A 121.0 . .
C28 C29 C30 122.6(7) . .
C28 C29 C33 117.9(8) . .
C30 C29 C33 118.8(7) . .
C25 C30 C29 117.3(7) . .
C25 C30 H30A 121.4 . .
C29 C30 H30A 121.4 . .
O15 C31 O14 129.7(8) . .
O15 C31 C25 116.9(7) . .
O14 C31 C25 113.4(7) . .
O16 C32 O17 128.6(9) . .
O16 C32 C27 114.3(8) . .
O17 C32 C27 117.0(8) . .
O19 C33 O18 131.5(10) . .
O19 C33 C29 115.4(7) . .
O18 C33 C29 112.9(7) . .
C35 C34 C35 118.8(6) . 3
C35 C34 H34 120.6 . .
C35 C34 H34 120.6 3 .
C34 C35 C34 121.2(6) . 2
C34 C35 C36 117.2(6) . .
C34 C35 C36 121.4(6) 2 .
O21 C36 O20 132.1(8) . .
O21 C36 C35 116.5(6) . .
O20 C36 C35 111.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O15 1.974(5) .
Ni1 O21 1.978(5) .
Ni1 O13 2.036(5) .
Ni1 O4 2.060(5) .
Ni1 O2 2.065(5) .
Ni1 O1 2.317(3) .
Ni2 O14 2.013(5) .
Ni2 O16 2.015(5) 12
Ni2 O4 2.047(5) .
Ni2 O5 2.067(6) .
Ni2 O7 2.073(5) .
Ni2 O1 2.313(3) .
Ni3 O17 1.973(5) 12
Ni3 O18 2.008(5) 2
Ni3 O8 2.009(5) .
Ni3 O10 2.027(5) .
Ni3 O7 2.028(5) .
Ni3 O1 2.327(4) .
Ni4 O19 1.995(5) 2
Ni4 O20 2.012(4) .
Ni4 O13 2.022(5) .
Ni4 O10 2.031(5) .
Ni4 O11 2.055(5) .
Ni4 O1 2.325(3) .
S1 O2 1.379(6) .
S1 O3 1.407(8) .
S1 C2 1.747(9) .
S1 C24 1.739(9) .
S2 O5 1.369(6) .
S2 O6 1.401(7) .
S2 C6 1.733(10) .
S2 C8 1.820(10) .
S3 O8 1.415(6) .
S3 O9 1.439(7) .
S3 C12 1.627(12) .
S3 C14 1.742(9) .
S4 O11 1.368(6) .
S4 O12 1.470(6) .
S4 C20 1.696(9) .
S4 C18 1.704(9) .
O4 C1 1.289(8) .
O7 C7 1.300(9) .
O10 C13 1.290(9) .
O13 C19 1.341(9) .
O14 C31 1.237(8) .
O15 C31 1.225(8) .
O16 C32 1.224(9) .
O16 Ni2 2.015(5) 11
O17 C32 1.254(9) .
O17 Ni3 1.973(5) 11
O18 C33 1.223(8) .
O18 Ni3 2.008(5) 3
O19 C33 1.204(8) .
O19 Ni4 1.995(5) 3
O20 C36 1.243(7) .
O21 C36 1.209(8) .
C1 C2 1.391(11) .
C1 C6 1.459(11) .
C2 C3 1.359(12) .
C3 C4 1.310(14) .
C3 H3A 0.9500 .
C4 C5 1.482(17) .
C4 H4A 0.9500 .
C5 C6 1.357(13) .
C5 H5 0.9500 .
C7 C8 1.385(11) .
C7 C12 1.439(12) .
C8 C9 1.408(12) .
C9 C10 1.396(13) .
C9 H9A 0.9500 .
C10 C11 1.361(13) .
C10 H10A 0.9500 .
C11 C12 1.415(11) .
C11 H11A 0.9500 .
C13 C18 1.382(11) .
C13 C14 1.453(11) .
C14 C15 1.388(11) .
C15 C16 1.362(13) .
C15 H15A 0.9500 .
C16 C17 1.409(13) .
C16 H16A 0.9500 .
C17 C18 1.407(10) .
C17 H17A 0.9500 .
C19 C24 1.411(11) .
C19 C20 1.416(11) .
C20 C21 1.380(12) .
C21 C22 1.433(19) .
C21 H21A 0.9500 .
C22 C23 1.295(18) .
C22 H22A 0.9500 .
C23 C24 1.426(12) .
C23 H23A 0.9500 .
C25 C26 1.361(9) .
C25 C30 1.363(10) .
C25 C31 1.548(10) .
C26 C27 1.458(10) .
C26 H26A 0.9500 .
C27 C28 1.399(10) .
C27 C32 1.527(11) .
C28 C29 1.384(10) .
C28 H28A 0.9500 .
C29 C30 1.426(10) .
C29 C33 1.598(12) .
C30 H30A 0.9500 .
C34 C35 1.365(8) .
C34 C35 1.410(8) 3
C34 H34 0.9500 .
C35 C34 1.410(8) 2
C35 C36 1.593(10) .
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 0.000 606.3 196.6
2 -0.007 0.368 0.014 18328.5 4161.5
3 0.333 0.667 0.667 606.8 197.1
4 0.667 0.333 0.333 606.8 197.1
