#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:55:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180240 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112649.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_7112649
loop_
_publ_author_name
'Feng-Rong Dai'
'Dustin C. Becht'
'Zhenqiang Wang'
_publ_section_title
;
 Modulating guest binding in sulfonylcalixarene-based metal-organic
 supercontainers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5385
_journal_paper_doi               10.1039/C3CC47420H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C224 H208 Ni16 O108 S24, 4(C9 H27 N3 Ni O6)'
_chemical_formula_sum            'C260 H316 N12 Ni20 O132 S24'
_chemical_formula_weight         7664.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.250(2)
_cell_angle_beta                 97.364(2)
_cell_angle_gamma                92.921(2)
_cell_formula_units_Z            1
_cell_length_a                   21.147(4)
_cell_length_b                   26.432(5)
_cell_length_c                   28.226(5)
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      1.68
_cell_volume                     14877(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            114427
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.6327
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.67
_platon_squeeze_details
;
;
_refine_diff_density_max         5.055
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         46225
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1972
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.5000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5824
_refine_ls_wR_factor_ref         0.6248
_reflns_number_gt                30207
_reflns_number_total             46225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47420h.txt
_cod_data_source_block           2-Ni
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.13258(6) 0.31723(5) 0.15113(5) 0.0497(4) Uani 1 1 d . . .
Ni2 Ni 0.01834(6) 0.25033(5) 0.08636(5) 0.0501(4) Uani 1 1 d . . .
Ni3 Ni -0.06952(6) 0.31098(5) 0.15152(5) 0.0506(4) Uani 1 1 d . . .
Ni4 Ni 0.04463(6) 0.37583(5) 0.21697(5) 0.0486(4) Uani 1 1 d . . .
Ni5 Ni 0.04891(6) 0.26558(4) -0.24616(4) 0.0487(4) Uani 1 1 d . . .
Ni6 Ni -0.04126(6) 0.20887(5) -0.20257(4) 0.0482(4) Uani 1 1 d . . .
Ni7 Ni -0.15058(6) 0.25611(5) -0.24446(5) 0.0491(4) Uani 1 1 d . . .
Ni8 Ni -0.05930(6) 0.31288(5) -0.28796(5) 0.0505(4) Uani 1 1 d . . .
Ni9 Ni 0.32226(8) 0.53832(8) -0.01805(7) 0.0891(6) Uani 1 1 d . . .
Ni10 Ni -0.44891(16) 0.80154(16) 0.1643(2) 0.211(2) Uani 1 1 d . . .
S1 S 0.22755(13) 0.25720(10) 0.19894(10) 0.0592(7) Uani 1 1 d . . .
S2 S 0.01371(13) 0.13173(10) 0.07606(10) 0.0582(7) Uani 1 1 d . . .
S3 S -0.14860(14) 0.24645(11) 0.20081(12) 0.0646(7) Uani 1 1 d . . .
S4 S 0.06357(16) 0.37018(11) 0.32449(11) 0.0669(7) Uani 1 1 d . . .
S5 S 0.12272(12) 0.19415(10) -0.32089(10) 0.0549(6) Uani 1 1 d . . .
S6 S -0.04846(14) 0.08713(10) -0.24083(10) 0.0591(7) Uani 1 1 d . . .
S7 S -0.25195(13) 0.17760(10) -0.32125(11) 0.0597(7) Uani 1 1 d . . .
S8 S -0.08089(15) 0.28347(12) -0.40247(11) 0.0668(7) Uani 1 1 d . . .
S9 S 0.30498(17) 0.3485(2) -0.04696(15) 0.0985(12) Uani 1 1 d . . .
S10 S -0.34066(14) 0.26339(16) -0.04621(13) 0.0807(9) Uani 1 1 d . . .
S11 S -0.28907(14) 0.51487(13) 0.21328(14) 0.0755(8) Uani 1 1 d . . .
S12 S -0.35303(17) 0.45967(14) -0.16208(17) 0.0897(11) Uani 1 1 d . . .
O1 O 0.0297(3) 0.3297(2) 0.1381(2) 0.0442(13) Uani 1 1 d . . .
O2 O 0.0965(3) 0.2379(2) 0.1323(2) 0.0495(15) Uani 1 1 d . . .
O3 O 0.0083(4) 0.1683(3) 0.0484(3) 0.0608(17) Uani 1 1 d . . .
O4 O 0.0077(4) 0.0778(3) 0.0467(3) 0.0672(19) Uani 1 1 d . . .
O5 O -0.0436(3) 0.2352(2) 0.1318(3) 0.0520(15) Uani 1 1 d . . .
O6 O -0.1512(4) 0.2826(3) 0.1698(3) 0.0645(19) Uani 1 1 d . . .
O7 O -0.2108(4) 0.2279(3) 0.2122(4) 0.079(2) Uani 1 1 d . . .
O8 O -0.0221(3) 0.3202(2) 0.2218(2) 0.0519(15) Uani 1 1 d . . .
O9 O 0.0626(4) 0.4070(3) 0.2958(3) 0.071(2) Uani 1 1 d . . .
O10 O 0.0752(4) 0.3942(3) 0.3760(3) 0.076(2) Uani 1 1 d . . .
O11 O 0.1133(3) 0.3261(2) 0.2214(2) 0.0491(15) Uani 1 1 d . . .
O12 O 0.2213(4) 0.2956(3) 0.1702(3) 0.0606(17) Uani 1 1 d . . .
O13 O 0.2929(3) 0.2453(3) 0.2124(3) 0.0648(18) Uani 1 1 d . . .
O14 O -0.0465(3) 0.2802(2) -0.2265(2) 0.0526(15) Uani 1 1 d . . .
O15 O 0.0164(3) 0.1882(3) -0.2581(3) 0.0623(17) Uani 1 1 d . . .
O16 O -0.0417(3) 0.1324(3) -0.1954(3) 0.0607(17) Uani 1 1 d . . .
O17 O -0.0478(3) 0.0372(2) -0.2316(3) 0.0601(18) Uani 1 1 d . . .
O18 O -0.1211(3) 0.1813(3) -0.2557(2) 0.0571(17) Uani 1 1 d . . .
O19 O -0.2429(3) 0.2228(3) -0.2755(3) 0.0651(19) Uani 1 1 d . . .
O20 O -0.3177(4) 0.1553(3) -0.3382(3) 0.075(2) Uani 1 1 d . . .
O21 O -0.1332(3) 0.2526(2) -0.3163(3) 0.0523(16) Uani 1 1 d . . .
O22 O -0.0737(3) 0.3282(3) -0.3569(3) 0.0610(17) Uani 1 1 d . . .
O23 O -0.0895(4) 0.2977(3) -0.4482(3) 0.071(2) Uani 1 1 d . . .
O24 O 0.0049(4) 0.2591(3) -0.3155(2) 0.0562(16) Uani 1 1 d . . .
O25 O 0.1307(3) 0.2397(3) -0.2760(3) 0.0648(19) Uani 1 1 d . . .
O26 O 0.1820(4) 0.1798(3) -0.3409(3) 0.072(2) Uani 1 1 d . . .
O27 O 0.1545(3) 0.3129(3) 0.0814(3) 0.0607(17) Uani 1 1 d . . .
O28 O 0.0714(4) 0.2591(2) 0.0355(2) 0.0570(17) Uani 1 1 d . . .
O29 O 0.0973(3) 0.2771(2) -0.1789(2) 0.0471(14) Uani 1 1 d . . .
O30 O 0.0329(3) 0.2297(3) -0.1464(3) 0.0612(17) Uani 1 1 d . . .
O31 O -0.0524(3) 0.2585(3) 0.0362(3) 0.0591(17) Uani 1 1 d . . .
O32 O -0.1199(4) 0.3023(3) 0.0826(3) 0.0642(19) Uani 1 1 d . . .
O33 O -0.0905(4) 0.2294(3) -0.1447(3) 0.0605(17) Uani 1 1 d . . .
O34 O -0.1779(3) 0.2573(3) -0.1792(3) 0.0601(17) Uani 1 1 d . . .
O35 O -0.1048(3) 0.3817(3) 0.1712(3) 0.0584(17) Uani 1 1 d . . .
O36 O -0.0145(4) 0.4314(3) 0.2179(3) 0.0602(18) Uani 1 1 d . . .
O37 O -0.0927(3) 0.6619(2) 0.2381(3) 0.0600(18) Uani 1 1 d . . .
O38 O -0.0043(4) 0.6251(3) 0.2654(3) 0.068(2) Uani 1 1 d . . .
O39 O -0.1832(3) 0.3283(2) -0.2281(2) 0.0504(15) Uani 1 1 d . . .
O40 O -0.1156(3) 0.3696(2) -0.2624(3) 0.0584(17) Uani 1 1 d . . .
O41 O -0.1735(3) 0.6082(2) -0.1680(2) 0.0487(15) Uani 1 1 d . . .
O42 O -0.1048(3) 0.5645(3) -0.2149(3) 0.0592(17) Uani 1 1 d . . .
O43 O 0.3278(4) 0.3801(5) 0.0041(4) 0.107(4) Uani 1 1 d . . .
O44 O 0.2961(6) 0.3808(7) -0.0821(5) 0.156(7) Uani 1 1 d . . .
O45 O 0.3420(6) 0.3054(6) -0.0678(6) 0.137(5) Uani 1 1 d . . .
O46 O -0.3649(4) 0.3024(4) -0.0707(4) 0.093(3) Uani 1 1 d . . .
O47 O -0.3667(5) 0.2097(4) -0.0797(4) 0.100(3) Uani 1 1 d . . .
O48 O -0.3508(5) 0.2705(5) 0.0047(4) 0.108(4) Uani 1 1 d . . .
O49 O -0.3089(5) 0.5259(7) 0.1702(4) 0.136(5) Uani 1 1 d . . .
O50 O -0.3019(5) 0.5554(5) 0.2560(5) 0.118(4) Uani 1 1 d . . .
O51 O -0.3092(5) 0.4624(4) 0.2106(7) 0.149(6) Uani 1 1 d . . .
O52 O -0.3428(7) 0.4301(9) -0.1265(8) 0.192(9) Uani 1 1 d . A .
O53 O -0.3614(7) 0.5131(5) -0.1362(9) 0.206(11) Uani 1 1 d . A 1
O54 O -0.3977(5) 0.4325(10) -0.2041(5) 0.191(9) Uani 1 1 d . A .
O55 O 0.4076(5) 0.5120(5) -0.0361(4) 0.107(3) Uani 1 1 d . . .
O56 O 0.3346(7) 0.5889(5) -0.0610(5) 0.115(4) Uani 1 1 d . . .
O57 O 0.2371(4) 0.5678(4) -0.0037(4) 0.094(3) Uani 1 1 d . . .
O58 O 0.2699(4) 0.4800(5) -0.0782(4) 0.103(3) Uani 1 1 d . . .
O59 O 0.3084(5) 0.4874(5) 0.0241(4) 0.100(3) Uani 1 1 d . . .
O60 O 0.3701(4) 0.5944(5) 0.0458(4) 0.100(3) Uani 1 1 d . . .
O61 O -0.3868(8) 0.7747(7) 0.2140(7) 0.156(6) Uani 1 1 d . . .
O62 O -0.5161(9) 0.7941(7) 0.2054(11) 0.215(11) Uani 1 1 d . . .
O63 O -0.4681(9) 0.7268(9) 0.1201(11) 0.220(11) Uani 1 1 d D . .
O64 O -0.3749(11) 0.8020(11) 0.1154(12) 0.244(12) Uani 1 1 d . . .
O65 O -0.5058(13) 0.8287(11) 0.1215(12) 0.253(14) Uani 1 1 d . . .
O66 O -0.4125(17) 0.8741(9) 0.1933(13) 0.297(18) Uani 1 1 d . . .
N1 N 0.4774(10) 0.5157(12) -0.0928(9) 0.202(10) Uiso 1 1 d D . .
N2 N 0.3102(6) 0.6403(5) -0.1086(5) 0.088(3) Uiso 1 1 d . . .
N3 N 0.1611(5) 0.5987(4) 0.0445(4) 0.077(3) Uiso 1 1 d . . .
N4 N -0.3190(6) 0.7163(5) 0.2236(5) 0.100(4) Uiso 1 1 d D . .
N5 N -0.5938(9) 0.7452(8) 0.2226(7) 0.168(7) Uiso 1 1 d DU . .
N6 N -0.4896(12) 0.6599(11) 0.0462(11) 0.178(8) Uiso 1 1 d D . .
C1 C 0.1450(4) 0.3140(4) 0.2614(3) 0.048(2) Uani 1 1 d U . .
C2 C 0.1250(5) 0.3288(5) 0.3074(4) 0.067(3) Uani 1 1 d . . .
C3 C 0.1565(7) 0.3150(6) 0.3493(7) 0.090(4) Uani 1 1 d . . .
H3A H 0.1445 0.3294 0.3815 0.108 Uiso 1 1 calc R . .
C4 C 0.2017(8) 0.2829(6) 0.3434(5) 0.091(4) Uani 1 1 d . . .
C5 C 0.2237(6) 0.2663(6) 0.2942(5) 0.077(3) Uani 1 1 d . . .
H5A H 0.2582 0.2446 0.2894 0.093 Uiso 1 1 calc R . .
C6 C 0.1968(5) 0.2811(4) 0.2574(4) 0.056(2) Uani 1 1 d U . .
C7 C 0.2426(12) 0.2678(7) 0.3828(8) 0.134(8) Uani 1 1 d . . .
C8 C 0.2174(9) 0.2890(7) 0.4377(5) 0.109(5) Uani 1 1 d . . .
H8A H 0.1717 0.2775 0.4339 0.163 Uiso 1 1 calc R . .
H8B H 0.2239 0.3279 0.4501 0.163 Uiso 1 1 calc R . .
H8C H 0.2416 0.2741 0.4615 0.163 Uiso 1 1 calc R . .
C9 C 0.240(2) 0.2092(14) 0.3749(10) 0.26(2) Uani 1 1 d . . .
H9A H 0.2589 0.1919 0.3450 0.393 Uiso 1 1 calc R . .
H9B H 0.1950 0.1947 0.3702 0.393 Uiso 1 1 calc R . .
H9C H 0.2635 0.2025 0.4042 0.393 Uiso 1 1 calc R . .
C10 C 0.3179(8) 0.282(2) 0.3901(11) 0.27(3) Uani 1 1 d . . .
H10A H 0.3337 0.2670 0.3582 0.411 Uiso 1 1 calc R . .
H10B H 0.3391 0.2679 0.4156 0.411 Uiso 1 1 calc R . .
H10C H 0.3273 0.3211 0.4010 0.411 Uiso 1 1 calc R . .
C11 C 0.1204(3) 0.1965(3) 0.1367(3) 0.0336(17) Uani 1 1 d U . .
C12 C 0.1807(6) 0.1955(4) 0.1663(4) 0.063(3) Uani 1 1 d . . .
C13 C 0.2065(7) 0.1518(5) 0.1734(5) 0.078(4) Uani 1 1 d . . .
H13A H 0.2472 0.1548 0.1932 0.094 Uiso 1 1 calc R . .
C14 C 0.1723(6) 0.1038(5) 0.1513(7) 0.105(6) Uani 1 1 d D . .
C15 C 0.1163(5) 0.0982(5) 0.1189(5) 0.071(3) Uani 1 1 d . . .
H15A H 0.0963 0.0638 0.1000 0.085 Uiso 1 1 calc R . .
C16 C 0.0887(6) 0.1451(4) 0.1141(5) 0.067(3) Uani 1 1 d . . .
C17 C 0.2042(8) 0.0522(7) 0.1589(7) 0.155(7) Uani 1 1 d DU . .
C18 C 0.2721(8) 0.0619(6) 0.1925(8) 0.156(11) Uani 1 1 d D . .
H18A H 0.2852 0.0280 0.1961 0.235 Uiso 1 1 calc R . .
H18B H 0.2697 0.0866 0.2257 0.235 Uiso 1 1 calc R . .
H18C H 0.3035 0.0771 0.1766 0.235 Uiso 1 1 calc R . .
C19 C 0.1604(9) 0.0182(7) 0.1837(8) 0.138(8) Uani 1 1 d D . .
H19A H 0.1824 -0.0122 0.1879 0.207 Uiso 1 1 calc R . .
H19B H 0.1193 0.0054 0.1616 0.207 Uiso 1 1 calc R . .
H19C H 0.1527 0.0409 0.2164 0.207 Uiso 1 1 calc R . .
C20 C 0.2147(10) 0.0087(8) 0.1073(6) 0.152(7) Uani 1 1 d DU . .
H20A H 0.2323 -0.0221 0.1147 0.228 Uiso 1 1 calc R . .
H20B H 0.2445 0.0246 0.0907 0.228 Uiso 1 1 calc R . .
H20C H 0.1735 -0.0026 0.0852 0.228 Uiso 1 1 calc R . .
C21 C -0.0664(4) 0.1906(3) 0.1393(3) 0.045(2) Uani 1 1 d . . .
C22 C -0.0432(6) 0.1410(4) 0.1172(4) 0.064(3) Uani 1 1 d . . .
C23 C -0.0606(6) 0.0921(5) 0.1274(5) 0.075(3) Uani 1 1 d . . .
H23A H -0.0411 0.0603 0.1142 0.090 Uiso 1 1 calc R . .
C24 C -0.1081(6) 0.0948(4) 0.1583(5) 0.070(3) Uani 1 1 d . . .
C25 C -0.1320(6) 0.1449(4) 0.1822(6) 0.080(4) Uani 1 1 d . . .
H25A H -0.1614 0.1466 0.2052 0.096 Uiso 1 1 calc R . .
C26 C -0.1127(5) 0.1895(4) 0.1717(4) 0.060(3) Uani 1 1 d . . .
C27 C -0.1285(8) 0.0461(5) 0.1722(7) 0.098(5) Uani 1 1 d . . .
C28 C -0.0774(12) 0.0234(9) 0.1922(9) 0.141(8) Uani 1 1 d . . .
H28A H -0.0448 0.0177 0.1699 0.212 Uiso 1 1 calc R . .
H28B H -0.0929 -0.0108 0.1955 0.212 Uiso 1 1 calc R . .
H28C H -0.0586 0.0473 0.2253 0.212 Uiso 1 1 calc R . .
C29 C -0.1592(16) 0.0033(9) 0.1246(12) 0.208(16) Uani 1 1 d . . .
H29A H -0.1278 -0.0058 0.1014 0.312 Uiso 1 1 calc R . .
H29B H -0.1960 0.0165 0.1087 0.312 Uiso 1 1 calc R . .
H29C H -0.1735 -0.0285 0.1329 0.312 Uiso 1 1 calc R . .
C30 C -0.1808(12) 0.0556(9) 0.2043(11) 0.166(11) Uani 1 1 d . . .
H30A H -0.1652 0.0836 0.2360 0.248 Uiso 1 1 calc R . .
H30B H -0.1935 0.0227 0.2113 0.248 Uiso 1 1 calc R . .
H30C H -0.2178 0.0668 0.1866 0.248 Uiso 1 1 calc R . .
C31 C -0.0415(4) 0.3110(3) 0.2617(4) 0.042(2) Uani 1 1 d . . .
C32 C -0.1002(8) 0.2785(5) 0.2571(5) 0.082(4) Uani 1 1 d . . .
C33 C -0.1203(8) 0.2700(7) 0.3014(6) 0.101(5) Uani 1 1 d . . .
H33A H -0.1580 0.2471 0.2975 0.121 Uiso 1 1 calc R . .
C34 C -0.0886(9) 0.2928(11) 0.3472(9) 0.133(8) Uani 1 1 d . . .
C35 C -0.0339(6) 0.3259(7) 0.3536(5) 0.087(4) Uani 1 1 d . . .
H35A H -0.0129 0.3451 0.3863 0.105 Uiso 1 1 calc R . .
C36 C -0.0094(6) 0.3308(4) 0.3107(4) 0.066(3) Uani 1 1 d . . .
C37 C -0.1184(9) 0.2896(9) 0.3945(8) 0.128(7) Uani 1 1 d D . .
C38 C -0.0754(15) 0.3247(13) 0.4408(8) 0.27(3) Uani 1 1 d D . .
H38A H -0.0794 0.3621 0.4433 0.404 Uiso 1 1 calc R . .
H38B H -0.0309 0.3169 0.4386 0.404 Uiso 1 1 calc R . .
H38C H -0.0882 0.3178 0.4707 0.404 Uiso 1 1 calc R . .
C39 C -0.1866(13) 0.3053(16) 0.3880(16) 0.35(4) Uani 1 1 d D . .
H39A H -0.1856 0.3439 0.3945 0.528 Uiso 1 1 calc R . .
H39B H -0.2106 0.2948 0.4117 0.528 Uiso 1 1 calc R . .
H39C H -0.2076 0.2871 0.3536 0.528 Uiso 1 1 calc R . .
C40 C -0.1178(17) 0.2293(9) 0.3879(14) 0.228(15) Uani 1 1 d DU . .
H40A H -0.1376 0.2209 0.4145 0.341 Uiso 1 1 calc R . .
H40B H -0.0735 0.2200 0.3899 0.341 Uiso 1 1 calc R . .
H40C H -0.1419 0.2090 0.3552 0.341 Uiso 1 1 calc R . .
C41 C 0.0361(4) 0.1403(3) -0.2774(3) 0.042(2) Uani 1 1 d U . .
C42 C 0.0867(5) 0.1395(4) -0.3094(4) 0.055(2) Uani 1 1 d . . .
C43 C 0.1101(6) 0.0918(4) -0.3306(5) 0.070(3) Uani 1 1 d . . .
H43A H 0.1467 0.0913 -0.3470 0.084 Uiso 1 1 calc R . .
C44 C 0.0811(7) 0.0444(4) -0.3286(5) 0.087(4) Uani 1 1 d D . .
C45 C 0.0394(6) 0.0439(5) -0.2989(4) 0.068(3) Uani 1 1 d . . .
H45A H 0.0267 0.0122 -0.2918 0.081 Uiso 1 1 calc R . .
C46 C 0.0125(6) 0.0937(4) -0.2766(4) 0.067(3) Uani 1 1 d . . .
C47 C 0.1129(7) -0.0095(5) -0.3558(5) 0.104(5) Uani 1 1 d DU . .
C48 C 0.0840(11) -0.0614(6) -0.3479(10) 0.30(3) Uani 1 1 d D . .
H48A H 0.0379 -0.0667 -0.3600 0.453 Uiso 1 1 calc R . .
H48B H 0.0915 -0.0583 -0.3121 0.453 Uiso 1 1 calc R . .
H48C H 0.1046 -0.0919 -0.3667 0.453 Uiso 1 1 calc R . .
C49 C 0.1083(10) -0.0205(7) -0.4162(5) 0.132(5) Uani 1 1 d DU . .
H49A H 0.0634 -0.0222 -0.4310 0.199 Uiso 1 1 calc R . .
H49B H 0.1257 -0.0542 -0.4312 0.199 Uiso 1 1 calc R . .
H49C H 0.1331 0.0085 -0.4226 0.199 Uiso 1 1 calc R . .
C50 C 0.1892(6) -0.0045(6) -0.3380(10) 0.194(15) Uani 1 1 d D . .
H50A H 0.1978 0.0032 -0.3015 0.291 Uiso 1 1 calc R . .
H50B H 0.2097 0.0245 -0.3474 0.291 Uiso 1 1 calc R . .
H50C H 0.2063 -0.0379 -0.3542 0.291 Uiso 1 1 calc R . .
C51 C -0.1495(4) 0.1343(3) -0.2809(3) 0.0353(17) Uani 1 1 d . . .
C52 C -0.1193(6) 0.0873(4) -0.2798(4) 0.060(3) Uani 1 1 d . . .
C53 C -0.1521(7) 0.0349(5) -0.3083(5) 0.079(3) Uani 1 1 d . . .
H53A H -0.1349 0.0036 -0.3045 0.095 Uiso 1 1 calc R . .
C54 C -0.2084(7) 0.0310(5) -0.3409(5) 0.088(4) Uani 1 1 d . . .
C55 C -0.2364(6) 0.0759(4) -0.3405(5) 0.064(3) Uani 1 1 d . . .
H55A H -0.2772 0.0729 -0.3602 0.077 Uiso 1 1 calc R . .
C56 C -0.2084(5) 0.1255(5) -0.3129(4) 0.067(3) Uani 1 1 d . . .
C57 C -0.2398(8) -0.0272(4) -0.3690(6) 0.092(4) Uani 1 1 d . . .
C58 C -0.3027(8) -0.0256(7) -0.4016(9) 0.130(7) Uani 1 1 d . . .
H58A H -0.2943 -0.0084 -0.4268 0.195 Uiso 1 1 calc R . .
H58B H -0.3318 -0.0053 -0.3804 0.195 Uiso 1 1 calc R . .
H58C H -0.3225 -0.0619 -0.4184 0.195 Uiso 1 1 calc R . .
C59 C -0.1973(11) -0.0563(9) -0.4054(12) 0.195(15) Uani 1 1 d . . .
H59A H -0.1943 -0.0386 -0.4311 0.293 Uiso 1 1 calc R . .
H59B H -0.2157 -0.0931 -0.4214 0.293 Uiso 1 1 calc R . .
H59C H -0.1545 -0.0559 -0.3872 0.293 Uiso 1 1 calc R . .
C60 C -0.2520(9) -0.0550(7) -0.3256(10) 0.141(8) Uani 1 1 d . . .
H60A H -0.2721 -0.0913 -0.3416 0.211 Uiso 1 1 calc R . .
H60B H -0.2803 -0.0342 -0.3039 0.211 Uiso 1 1 calc R . .
H60C H -0.2110 -0.0558 -0.3055 0.211 Uiso 1 1 calc R . .
C61 C -0.1658(4) 0.2335(4) -0.3609(3) 0.043(2) Uani 1 1 d . . .
C62 C -0.2226(6) 0.1985(4) -0.3686(4) 0.066(3) Uani 1 1 d . . .
C63 C -0.2541(6) 0.1751(7) -0.4189(6) 0.094(5) Uani 1 1 d . . .
H63A H -0.2912 0.1514 -0.4235 0.113 Uiso 1 1 calc R . .
C64 C -0.2372(7) 0.1830(7) -0.4594(5) 0.093(4) Uani 1 1 d . . .
C65 C -0.1835(8) 0.2180(5) -0.4523(6) 0.088(4) Uani 1 1 d . . .
H65A H -0.1694 0.2259 -0.4802 0.106 Uiso 1 1 calc R . .
C66 C -0.1485(5) 0.2426(4) -0.4018(4) 0.057(2) Uani 1 1 d . . .
C67 C -0.2757(10) 0.1676(10) -0.5138(6) 0.144(9) Uani 1 1 d . . .
C68 C -0.2329(9) 0.1372(8) -0.5510(6) 0.115(6) Uani 1 1 d D . .
H68A H -0.2575 0.1245 -0.5849 0.172 Uiso 1 1 calc R . .
H68B H -0.2182 0.1068 -0.5410 0.172 Uiso 1 1 calc R . .
H68C H -0.1958 0.1611 -0.5509 0.172 Uiso 1 1 calc R . .
C69 C -0.2995(10) 0.2164(12) -0.5340(10) 0.35(4) Uani 1 1 d D . .
H69A H -0.3296 0.2020 -0.5652 0.529 Uiso 1 1 calc R . .
H69B H -0.2624 0.2360 -0.5402 0.529 Uiso 1 1 calc R . .
H69C H -0.3207 0.2405 -0.5086 0.529 Uiso 1 1 calc R . .
C70 C -0.3354(9) 0.1261(10) -0.5140(6) 0.140(9) Uani 1 1 d . . .
H70A H -0.3627 0.1158 -0.5467 0.209 Uiso 1 1 calc R . .
H70B H -0.3604 0.1431 -0.4877 0.209 Uiso 1 1 calc R . .
H70C H -0.3189 0.0944 -0.5076 0.209 Uiso 1 1 calc R . .
C71 C 0.0191(4) 0.2398(3) -0.3605(3) 0.044(2) Uani 1 1 d . . .
C72 C -0.0132(5) 0.2462(4) -0.4042(4) 0.063(3) Uani 1 1 d . . .
C73 C 0.0031(9) 0.2254(5) -0.4522(5) 0.088(4) Uani 1 1 d . . .
H73A H -0.0181 0.2338 -0.4803 0.105 Uiso 1 1 calc R . .
C74 C 0.0489(7) 0.1937(6) -0.4564(4) 0.095(4) Uani 1 1 d D . .
C75 C 0.0881(6) 0.1883(5) -0.4170(4) 0.073(3) Uani 1 1 d . . .
H75A H 0.1264 0.1712 -0.4211 0.088 Uiso 1 1 calc R . .
C76 C 0.0700(6) 0.2088(5) -0.3707(4) 0.068(3) Uani 1 1 d . . .
C77 C 0.0696(8) 0.1667(7) -0.5118(6) 0.139(5) Uani 1 1 d DU . .
C78 C 0.1416(8) 0.1852(9) -0.5135(7) 0.184(12) Uani 1 1 d D . .
H78A H 0.1520 0.1689 -0.5472 0.276 Uiso 1 1 calc R . .
H78B H 0.1702 0.1741 -0.4890 0.276 Uiso 1 1 calc R . .
H78C H 0.1469 0.2240 -0.5053 0.276 Uiso 1 1 calc R . .
C79 C 0.0259(10) 0.1791(10) -0.5564(7) 0.158(6) Uani 1 1 d DU . .
H79A H -0.0188 0.1666 -0.5572 0.236 Uiso 1 1 calc R . .
H79B H 0.0400 0.1607 -0.5883 0.236 Uiso 1 1 calc R . .
H79C H 0.0295 0.2175 -0.5513 0.236 Uiso 1 1 calc R . .
C80 C 0.0650(11) 0.1029(6) -0.5279(8) 0.162(7) Uani 1 1 d DU . .
H80A H 0.0214 0.0890 -0.5272 0.243 Uiso 1 1 calc R . .
H80B H 0.0952 0.0918 -0.5044 0.243 Uiso 1 1 calc R . .
H80C H 0.0757 0.0889 -0.5618 0.243 Uiso 1 1 calc R . .
C81 C 0.1239(5) 0.2882(4) 0.0412(3) 0.050(2) Uani 1 1 d . . .
C82 C 0.1450(6) 0.2894(4) -0.0071(4) 0.067(3) Uani 1 1 d . . .
C83 C 0.2064(5) 0.3147(5) -0.0031(4) 0.062(3) Uani 1 1 d . . .
H83A H 0.2334 0.3283 0.0283 0.074 Uiso 1 1 calc R . .
C84 C 0.2255(5) 0.3191(5) -0.0461(5) 0.067(3) Uani 1 1 d . . .
C85 C 0.1878(4) 0.3048(5) -0.0912(4) 0.066(3) Uani 1 1 d . . .
H85A H 0.2015 0.3126 -0.1193 0.079 Uiso 1 1 calc R . .
C86 C 0.1242(5) 0.2764(4) -0.0950(4) 0.057(2) Uani 1 1 d . . .
C87 C 0.1082(4) 0.2722(4) -0.0513(4) 0.052(2) Uani 1 1 d . . .
H87A H 0.0670 0.2554 -0.0524 0.062 Uiso 1 1 calc R . .
C88 C 0.0803(5) 0.2607(3) -0.1424(4) 0.053(2) Uani 1 1 d . . .
C89 C -0.1011(5) 0.2816(4) 0.0425(3) 0.053(2) Uani 1 1 d . . .
C90 C -0.1513(5) 0.2738(4) -0.0066(4) 0.052(2) Uani 1 1 d . . .
C91 C -0.2135(5) 0.2756(5) -0.0032(4) 0.062(3) Uani 1 1 d . . .
H91A H -0.2277 0.2828 0.0285 0.074 Uiso 1 1 calc R . .
C92 C -0.2557(5) 0.2672(5) -0.0450(5) 0.071(3) Uani 1 1 d . . .
C93 C -0.2332(5) 0.2598(4) -0.0931(4) 0.055(2) Uani 1 1 d . . .
H93A H -0.2623 0.2570 -0.1226 0.065 Uiso 1 1 calc R . .
C94 C -0.1677(5) 0.2569(4) -0.0945(5) 0.066(3) Uani 1 1 d . . .
C95 C -0.1289(4) 0.2627(4) -0.0495(4) 0.048(2) Uani 1 1 d . . .
H95A H -0.0845 0.2586 -0.0496 0.057 Uiso 1 1 calc R . .
C96 C -0.1424(5) 0.2497(4) -0.1437(3) 0.050(2) Uani 1 1 d . . .
C97 C -0.0720(5) 0.4241(4) 0.1955(4) 0.054(2) Uani 1 1 d . . .
C98 C -0.1074(5) 0.4734(4) 0.2084(3) 0.051(2) Uani 1 1 d . . .
C99 C -0.0731(4) 0.5247(4) 0.2231(4) 0.052(2) Uani 1 1 d . . .
H99A H -0.0278 0.5272 0.2253 0.063 Uiso 1 1 calc R . .
C100 C -0.1032(6) 0.5711(4) 0.2344(4) 0.065(3) Uani 1 1 d . . .
C101 C -0.1694(4) 0.5679(4) 0.2291(5) 0.075(4) Uani 1 1 d . . .
H10D H -0.1899 0.5998 0.2358 0.090 Uiso 1 1 calc R . .
C102 C -0.2081(7) 0.5178(6) 0.2139(6) 0.087(4) Uani 1 1 d . . .
C103 C -0.1739(5) 0.4707(5) 0.2029(4) 0.061(2) Uani 1 1 d . . .
H10E H -0.1977 0.4368 0.1914 0.073 Uiso 1 1 calc R . .
C104 C -0.0617(6) 0.6238(4) 0.2477(4) 0.069(3) Uani 1 1 d . . .
C105 C -0.1545(4) 0.3704(4) -0.2352(4) 0.048(2) Uani 1 1 d . . .
C106 C -0.1885(5) 0.4171(4) -0.2187(4) 0.056(2) Uani 1 1 d . A .
C107 C -0.1621(6) 0.4667(4) -0.2173(4) 0.062(3) Uani 1 1 d . . .
H10F H -0.1230 0.4681 -0.2303 0.075 Uiso 1 1 calc R . .
C108 C -0.1884(5) 0.5150(4) -0.1984(4) 0.060(3) Uani 1 1 d . A .
C109 C -0.2459(5) 0.5114(4) -0.1810(4) 0.060(3) Uani 1 1 d . . .
H10G H -0.2650 0.5431 -0.1670 0.072 Uiso 1 1 calc R A .
C110 C -0.2758(5) 0.4648(4) -0.1833(4) 0.062(3) Uani 1 1 d . A .
C111 C -0.2513(5) 0.4156(4) -0.2018(5) 0.069(3) Uani 1 1 d . . .
H11A H -0.2740 0.3831 -0.2034 0.082 Uiso 1 1 calc R A .
C112 C -0.1519(6) 0.5652(4) -0.1931(4) 0.062(3) Uani 1 1 d . . .
C113 C 0.4202(10) 0.5187(8) -0.0734(11) 0.167(12) Uani 1 1 d D . .
H11B H 0.3855 0.5275 -0.0934 0.201 Uiso 1 1 calc R . .
C114 C 0.5342(8) 0.5087(9) -0.0616(7) 0.125(6) Uani 1 1 d DU . .
H11C H 0.5334 0.5296 -0.0266 0.188 Uiso 1 1 calc R . .
H11D H 0.5724 0.5207 -0.0729 0.188 Uiso 1 1 calc R . .
H11E H 0.5350 0.4710 -0.0640 0.188 Uiso 1 1 calc R . .
C115 C 0.476(2) 0.513(4) -0.1450(11) 0.49(7) Uani 1 1 d D . .
H11F H 0.4343 0.5225 -0.1577 0.732 Uiso 1 1 calc R . .
H11G H 0.4819 0.4766 -0.1646 0.732 Uiso 1 1 calc R . .
H11H H 0.5101 0.5377 -0.1479 0.732 Uiso 1 1 calc R . .
C116 C 0.2934(8) 0.6141(6) -0.0795(7) 0.099(5) Uani 1 1 d . . .
H11I H 0.2510 0.6136 -0.0719 0.119 Uiso 1 1 calc R . .
C117 C 0.3753(8) 0.6456(10) -0.1198(9) 0.134(7) Uani 1 1 d . . .
H11J H 0.4023 0.6241 -0.1041 0.200 Uiso 1 1 calc R . .
H11K H 0.3925 0.6830 -0.1066 0.200 Uiso 1 1 calc R . .
H11L H 0.3747 0.6331 -0.1562 0.200 Uiso 1 1 calc R . .
C118 C 0.2592(9) 0.6731(7) -0.1285(7) 0.107(5) Uani 1 1 d . . .
H11M H 0.2188 0.6677 -0.1163 0.160 Uiso 1 1 calc R . .
H11N H 0.2524 0.6611 -0.1652 0.160 Uiso 1 1 calc R . .
H11O H 0.2746 0.7109 -0.1162 0.160 Uiso 1 1 calc R . .
C119 C 0.2229(7) 0.5872(5) 0.0401(7) 0.093(5) Uani 1 1 d . . .
H11P H 0.2542 0.5934 0.0690 0.112 Uiso 1 1 calc R . .
C120 C 0.1101(6) 0.5926(6) 0.0050(6) 0.090(4) Uani 1 1 d . . .
H12A H 0.1268 0.5845 -0.0270 0.134 Uiso 1 1 calc R . .
H12B H 0.0892 0.6257 0.0105 0.134 Uiso 1 1 calc R . .
H12C H 0.0789 0.5635 0.0041 0.134 Uiso 1 1 calc R . .
C121 C 0.1428(7) 0.6080(7) 0.0957(7) 0.102(5) Uani 1 1 d . . .
H12D H 0.1810 0.6090 0.1197 0.154 Uiso 1 1 calc R . .
H12E H 0.1115 0.5792 0.0951 0.154 Uiso 1 1 calc R . .
H12F H 0.1241 0.6420 0.1057 0.154 Uiso 1 1 calc R . .
C122 C -0.3527(9) 0.7349(7) 0.1938(7) 0.097(4) Uani 1 1 d . . .
H12G H -0.3539 0.7212 0.1585 0.117 Uiso 1 1 calc R . .
C123 C -0.3070(16) 0.7249(19) 0.2849(10) 0.28(3) Uani 1 1 d . . .
H12H H -0.3331 0.7524 0.3016 0.423 Uiso 1 1 calc R . .
H12I H -0.2617 0.7360 0.2982 0.423 Uiso 1 1 calc R . .
H12J H -0.3192 0.6914 0.2911 0.423 Uiso 1 1 calc R . .
C124 C -0.2797(9) 0.6746(6) 0.2059(9) 0.122(7) Uani 1 1 d D . .
H12K H -0.2839 0.6647 0.1692 0.184 Uiso 1 1 calc R . .
H12L H -0.2932 0.6437 0.2157 0.184 Uiso 1 1 calc R . .
H12M H -0.2349 0.6868 0.2205 0.184 Uiso 1 1 calc R . .
C125 C -0.5559(10) 0.7616(10) 0.1922(7) 0.186(15) Uani 1 1 d D . .
H12W H -0.5646 0.7436 0.1572 0.224 Uiso 1 1 calc R . .
C126 C -0.6499(8) 0.7080(7) 0.1984(8) 0.122(6) Uani 1 1 d D . .
H12N H -0.6663 0.7135 0.1664 0.183 Uiso 1 1 calc R . .
H12O H -0.6830 0.7139 0.2202 0.183 Uiso 1 1 calc R . .
H12P H -0.6380 0.6715 0.1923 0.183 Uiso 1 1 calc R . .
C127 C -0.5884(15) 0.7814(12) 0.2742(8) 0.218(10) Uani 1 1 d DU . .
H12Q H -0.5509 0.8072 0.2810 0.326 Uiso 1 1 calc R . .
H12R H -0.5837 0.7608 0.2979 0.326 Uiso 1 1 calc R . .
H12S H -0.6271 0.8003 0.2780 0.326 Uiso 1 1 calc R . .
C128 C -0.4838(15) 0.7114(13) 0.0750(11) 0.177(11) Uani 1 1 d DU . .
H12X H -0.4927 0.7375 0.0587 0.212 Uiso 1 1 calc R . .
C129 C -0.470(2) 0.6096(14) 0.0682(13) 0.224(17) Uani 1 1 d . . .
H12T H -0.4713 0.6200 0.1043 0.336 Uiso 1 1 calc R . .
H12U H -0.4266 0.6011 0.0619 0.336 Uiso 1 1 calc R . .
H12V H -0.5003 0.5783 0.0511 0.336 Uiso 1 1 calc R . .
C130 C -0.511(2) 0.636(2) -0.009(2) 0.27(2) Uani 1 1 d U . .
H13B H -0.5215 0.6643 -0.0242 0.404 Uiso 1 1 calc R . .
H13C H -0.5486 0.6107 -0.0154 0.404 Uiso 1 1 calc R . .
H13D H -0.4761 0.6175 -0.0249 0.404 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'
N N 0.0061 0.0033 '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
O41 Ni1 O11 94.3(2) 2_565 .
O41 Ni1 O12 87.5(3) 2_565 .
O11 Ni1 O12 90.2(3) . .
O41 Ni1 O27 82.3(3) 2_565 .
O11 Ni1 O27 176.6(3) . .
O12 Ni1 O27 89.6(3) . .
O41 Ni1 O2 175.8(3) 2_565 .
O11 Ni1 O2 87.7(2) . .
O12 Ni1 O2 88.9(3) . .
O27 Ni1 O2 95.7(3) . .
O41 Ni1 O1 101.2(2) 2_565 .
O11 Ni1 O1 81.9(3) . .
O12 Ni1 O1 168.6(3) . .
O27 Ni1 O1 98.7(3) . .
O2 Ni1 O1 82.7(2) . .
O41 Ni1 Ni4 79.86(17) 2_565 .
O11 Ni1 Ni4 42.97(19) . .
O12 Ni1 Ni4 129.2(2) . .
O27 Ni1 Ni4 135.8(2) . .
O2 Ni1 Ni4 104.05(18) . .
O1 Ni1 Ni4 46.88(16) . .
O41 Ni1 Ni2 138.4(2) 2_565 .
O11 Ni1 Ni2 103.25(19) . .
O12 Ni1 Ni2 129.1(2) . .
O27 Ni1 Ni2 79.5(2) . .
O2 Ni1 Ni2 44.13(18) . .
O1 Ni1 Ni2 46.24(16) . .
Ni4 Ni1 Ni2 87.83(5) . .
O31 Ni2 O28 82.4(3) . .
O31 Ni2 O5 92.8(3) . .
O28 Ni2 O5 173.2(3) . .
O31 Ni2 O2 174.1(3) . .
O28 Ni2 O2 92.7(3) . .
O5 Ni2 O2 91.8(3) . .
O31 Ni2 O3 88.4(3) . .
O28 Ni2 O3 87.4(3) . .
O5 Ni2 O3 87.7(3) . .
O2 Ni2 O3 88.2(3) . .
O31 Ni2 O1 99.5(3) . .
O28 Ni2 O1 101.3(2) . .
O5 Ni2 O1 84.2(2) . .
O2 Ni2 O1 84.6(2) . .
O3 Ni2 O1 169.0(3) . .
O31 Ni2 Ni1 136.7(2) . .
O28 Ni2 Ni1 78.5(2) . .
O5 Ni2 Ni1 108.3(2) . .
O2 Ni2 Ni1 44.46(17) . .
O3 Ni2 Ni1 128.7(2) . .
O1 Ni2 Ni1 48.13(16) . .
O31 Ni2 Ni3 78.0(2) . .
O28 Ni2 Ni3 139.18(19) . .
O5 Ni2 Ni3 43.20(17) . .
O2 Ni2 Ni3 107.94(18) . .
O3 Ni2 Ni3 127.0(2) . .
O1 Ni2 Ni3 48.55(15) . .
Ni1 Ni2 Ni3 91.88(5) . .
O35 Ni3 O32 84.6(3) . .
O35 Ni3 O6 85.5(3) . .
O32 Ni3 O6 87.3(3) . .
O35 Ni3 O5 173.5(3) . .
O32 Ni3 O5 93.8(3) . .
O6 Ni3 O5 88.1(3) . .
O35 Ni3 O8 94.2(3) . .
O32 Ni3 O8 177.8(3) . .
O6 Ni3 O8 90.8(3) . .
O5 Ni3 O8 87.2(3) . .
O35 Ni3 O1 104.1(2) . .
O32 Ni3 O1 100.5(3) . .
O6 Ni3 O1 168.0(3) . .
O5 Ni3 O1 82.4(2) . .
O8 Ni3 O1 81.5(2) . .
O35 Ni3 Ni4 80.6(2) . .
O32 Ni3 Ni4 137.9(2) . .
O6 Ni3 Ni4 130.0(2) . .
O5 Ni3 Ni4 104.6(2) . .
O8 Ni3 Ni4 43.35(19) . .
O1 Ni3 Ni4 46.99(16) . .
O35 Ni3 Ni2 141.8(2) . .
O32 Ni3 Ni2 79.92(19) . .
O6 Ni3 Ni2 128.0(2) . .
O5 Ni3 Ni2 43.54(17) . .
O8 Ni3 Ni2 102.14(18) . .
O1 Ni3 Ni2 46.16(15) . .
Ni4 Ni3 Ni2 87.94(5) . .
O36 Ni4 O42 79.4(3) . 2_565
O36 Ni4 O11 173.0(3) . .
O42 Ni4 O11 95.0(3) 2_565 .
O36 Ni4 O8 95.7(3) . .
O42 Ni4 O8 174.7(3) 2_565 .
O11 Ni4 O8 89.7(3) . .
O36 Ni4 O9 87.2(3) . .
O42 Ni4 O9 87.5(3) 2_565 .
O11 Ni4 O9 88.3(3) . .
O8 Ni4 O9 90.3(3) . .
O36 Ni4 O1 102.0(3) . .
O42 Ni4 O1 99.4(3) 2_565 .
O11 Ni4 O1 83.0(2) . .
O8 Ni4 O1 83.4(2) . .
O9 Ni4 O1 169.3(3) . .
O36 Ni4 Ni3 79.6(2) . .
O42 Ni4 Ni3 136.0(2) 2_565 .
O11 Ni4 Ni3 107.41(18) . .
O8 Ni4 Ni3 43.67(18) . .
O9 Ni4 Ni3 129.3(2) . .
O1 Ni4 Ni3 48.81(15) . .
O36 Ni4 Ni1 138.4(2) . .
O42 Ni4 Ni1 78.82(19) 2_565 .
O11 Ni4 Ni1 42.91(16) . .
O8 Ni4 Ni1 106.29(18) . .
O9 Ni4 Ni1 126.5(2) . .
O1 Ni4 Ni1 48.19(15) . .
Ni3 Ni4 Ni1 92.34(5) . .
O29 Ni5 O24 174.8(3) . .
O29 Ni5 O37 82.9(3) . 2_565
O24 Ni5 O37 92.1(3) . 2_565
O29 Ni5 O15 96.5(3) . .
O24 Ni5 O15 88.2(3) . .
O37 Ni5 O15 171.7(3) 2_565 .
O29 Ni5 O25 88.3(3) . .
O24 Ni5 O25 89.5(3) . .
O37 Ni5 O25 82.6(3) 2_565 .
O15 Ni5 O25 89.1(3) . .
O29 Ni5 O14 99.8(2) . .
O24 Ni5 O14 82.9(3) . .
O37 Ni5 O14 105.4(2) 2_565 .
O15 Ni5 O14 82.9(3) . .
O25 Ni5 O14 169.1(3) . .
O29 Ni5 Ni8 135.31(18) . .
O24 Ni5 Ni8 44.6(2) . .
O37 Ni5 Ni8 80.7(2) 2_565 .
O15 Ni5 Ni8 105.2(2) . .
O25 Ni5 Ni8 129.8(2) . .
O14 Ni5 Ni8 46.71(19) . .
O29 Ni5 Ni6 79.44(17) . .
O24 Ni5 Ni6 105.6(2) . .
O37 Ni5 Ni6 143.0(2) 2_565 .
O15 Ni5 Ni6 44.2(2) . .
O25 Ni5 Ni6 128.6(2) . .
O14 Ni5 Ni6 47.30(17) . .
Ni8 Ni5 Ni6 89.50(5) . .
O30 Ni6 O33 81.4(3) . .
O30 Ni6 O18 173.0(3) . .
O33 Ni6 O18 94.6(3) . .
O30 Ni6 O15 93.9(3) . .
O33 Ni6 O15 175.3(3) . .
O18 Ni6 O15 90.0(3) . .
O30 Ni6 O16 86.9(3) . .
O33 Ni6 O16 88.5(3) . .
O18 Ni6 O16 87.3(3) . .
O15 Ni6 O16 90.5(3) . .
O30 Ni6 O14 102.8(3) . .
O33 Ni6 O14 99.6(2) . .
O18 Ni6 O14 83.5(3) . .
O15 Ni6 O14 82.1(3) . .
O16 Ni6 O14 168.2(3) . .
O30 Ni6 Ni7 139.6(2) . .
O33 Ni6 Ni7 78.4(2) . .
O18 Ni6 Ni7 43.74(19) . .
O15 Ni6 Ni7 105.9(2) . .
O16 Ni6 Ni7 126.7(2) . .
O14 Ni6 Ni7 48.02(18) . .
O30 Ni6 Ni5 79.8(2) . .
O33 Ni6 Ni5 135.6(2) . .
O18 Ni6 Ni5 106.9(2) . .
O15 Ni6 Ni5 43.4(2) . .
O16 Ni6 Ni5 129.9(2) . .
O14 Ni6 Ni5 47.18(17) . .
Ni7 Ni6 Ni5 90.79(5) . .
O34 Ni7 O39 82.6(3) . .
O34 Ni7 O18 92.1(3) . .
O39 Ni7 O18 174.6(3) . .
O34 Ni7 O19 85.1(3) . .
O39 Ni7 O19 88.9(3) . .
O18 Ni7 O19 89.7(3) . .
O34 Ni7 O21 173.4(3) . .
O39 Ni7 O21 96.1(2) . .
O18 Ni7 O21 89.0(2) . .
O19 Ni7 O21 88.3(3) . .
O34 Ni7 O14 105.0(3) . .
O39 Ni7 O14 99.3(2) . .
O18 Ni7 O14 82.9(3) . .
O19 Ni7 O14 167.6(3) . .
O21 Ni7 O14 81.6(2) . .
O34 Ni7 Ni6 80.5(2) . .
O39 Ni7 Ni6 135.4(2) . .
O18 Ni7 Ni6 43.8(2) . .
O19 Ni7 Ni6 129.9(2) . .
O21 Ni7 Ni6 104.73(17) . .
O14 Ni7 Ni6 47.32(18) . .
O34 Ni7 Ni8 141.4(2) . .
O39 Ni7 Ni8 79.41(17) . .
O18 Ni7 Ni8 105.5(2) . .
O19 Ni7 Ni8 128.0(2) . .
O21 Ni7 Ni8 43.96(18) . .
O14 Ni7 Ni8 45.99(18) . .
Ni6 Ni7 Ni8 88.87(5) . .
O38 Ni8 O40 80.3(3) 2_565 .
O38 Ni8 O21 173.0(3) 2_565 .
O40 Ni8 O21 95.1(3) . .
O38 Ni8 O24 94.9(3) 2_565 .
O40 Ni8 O24 174.8(3) . .
O21 Ni8 O24 89.4(3) . .
O38 Ni8 O22 86.5(3) 2_565 .
O40 Ni8 O22 88.3(3) . .
O21 Ni8 O22 88.0(3) . .
O24 Ni8 O22 89.3(3) . .
O38 Ni8 O14 102.6(3) 2_565 .
O40 Ni8 O14 100.6(3) . .
O21 Ni8 O14 83.5(3) . .
O24 Ni8 O14 82.4(2) . .
O22 Ni8 O14 168.1(3) . .
O38 Ni8 Ni5 80.6(3) 2_565 .
O40 Ni8 Ni5 137.1(2) . .
O21 Ni8 Ni5 106.27(17) . .
O24 Ni8 Ni5 43.02(18) . .
O22 Ni8 Ni5 128.3(2) . .
O14 Ni8 Ni5 47.67(18) . .
O38 Ni8 Ni7 138.6(2) 2_565 .
O40 Ni8 Ni7 79.0(2) . .
O21 Ni8 Ni7 44.3(2) . .
O24 Ni8 Ni7 106.1(2) . .
O22 Ni8 Ni7 128.01(19) . .
O14 Ni8 Ni7 47.73(18) . .
Ni5 Ni8 Ni7 90.84(5) . .
O57 Ni9 O55 175.7(5) . .
O57 Ni9 O58 86.6(4) . .
O55 Ni9 O58 93.0(5) . .
O57 Ni9 O60 91.0(4) . .
O55 Ni9 O60 89.7(4) . .
O58 Ni9 O60 175.3(4) . .
O57 Ni9 O56 89.8(5) . .
O55 Ni9 O56 86.0(5) . .
O58 Ni9 O56 92.5(5) . .
O60 Ni9 O56 91.5(5) . .
O57 Ni9 O59 89.7(4) . .
O55 Ni9 O59 94.5(5) . .
O58 Ni9 O59 86.7(5) . .
O60 Ni9 O59 89.2(5) . .
O56 Ni9 O59 179.1(5) . .
O65 Ni10 O66 85.2(11) . .
O65 Ni10 O62 92.3(12) . .
O66 Ni10 O62 104.4(15) . .
O65 Ni10 O63 93.4(13) . .
O66 Ni10 O63 162.8(15) . .
O62 Ni10 O63 92.7(8) . .
O65 Ni10 O61 177.4(13) . .
O66 Ni10 O61 92.8(10) . .
O62 Ni10 O61 86.6(10) . .
O63 Ni10 O61 88.9(10) . .
O65 Ni10 O64 89.1(12) . .
O66 Ni10 O64 80.6(15) . .
O62 Ni10 O64 174.9(9) . .
O63 Ni10 O64 82.3(9) . .
O61 Ni10 O64 92.2(9) . .
O13 S1 O12 115.3(4) . .
O13 S1 C12 107.8(5) . .
O12 S1 C12 111.6(5) . .
O13 S1 C6 105.5(5) . .
O12 S1 C6 111.2(4) . .
C12 S1 C6 104.8(5) . .
O4 S2 O3 114.8(5) . .
O4 S2 C22 108.9(5) . .
O3 S2 C22 110.1(5) . .
O4 S2 C16 107.7(5) . .
O3 S2 C16 109.0(5) . .
C22 S2 C16 106.0(5) . .
O6 S3 O7 116.6(5) . .
O6 S3 C32 108.1(6) . .
O7 S3 C32 108.0(6) . .
O6 S3 C26 109.9(5) . .
O7 S3 C26 106.8(5) . .
C32 S3 C26 107.1(6) . .
O10 S4 O9 114.1(5) . .
O10 S4 C36 107.3(5) . .
O9 S4 C36 110.8(5) . .
O10 S4 C2 108.3(5) . .
O9 S4 C2 107.4(6) . .
C36 S4 C2 108.9(5) . .
O25 S5 O26 114.6(4) . .
O25 S5 C42 109.9(5) . .
O26 S5 C42 109.0(5) . .
O25 S5 C76 109.1(5) . .
O26 S5 C76 106.2(5) . .
C42 S5 C76 107.8(5) . .
O17 S6 O16 113.7(4) . .
O17 S6 C52 108.7(4) . .
O16 S6 C52 110.1(5) . .
O17 S6 C46 109.5(5) . .
O16 S6 C46 110.0(4) . .
C52 S6 C46 104.3(5) . .
O20 S7 O19 114.1(4) . .
O20 S7 C56 106.2(5) . .
O19 S7 C56 111.2(5) . .
O20 S7 C62 109.5(6) . .
O19 S7 C62 108.1(5) . .
C56 S7 C62 107.6(6) . .
O23 S8 O22 114.6(5) . .
O23 S8 C66 108.6(5) . .
O22 S8 C66 106.8(5) . .
O23 S8 C72 106.8(5) . .
O22 S8 C72 111.2(5) . .
C66 S8 C72 108.7(5) . .
O45 S9 O43 115.8(8) . .
O45 S9 O44 108.6(10) . .
O43 S9 O44 113.1(9) . .
O45 S9 C84 107.0(7) . .
O43 S9 C84 105.4(6) . .
O44 S9 C84 106.2(6) . .
O48 S10 O46 118.0(7) . .
O48 S10 O47 111.6(7) . .
O46 S10 O47 107.2(7) . .
O48 S10 C92 105.9(6) . .
O46 S10 C92 106.7(6) . .
O47 S10 C92 106.8(6) . .
O49 S11 O51 112.3(10) . .
O49 S11 O50 111.6(10) . .
O51 S11 O50 115.9(9) . .
O49 S11 C102 101.1(7) . .
O51 S11 C102 106.7(7) . .
O50 S11 C102 108.0(7) . .
O54 S12 O53 118.3(13) . .
O54 S12 O52 112.4(14) . .
O53 S12 O52 109.4(14) . .
O54 S12 C110 107.5(6) . .
O53 S12 C110 103.3(6) . .
O52 S12 C110 104.6(6) . .
Ni2 O1 Ni4 144.3(3) . .
Ni2 O1 Ni1 85.6(2) . .
Ni4 O1 Ni1 84.9(2) . .
Ni2 O1 Ni3 85.3(2) . .
Ni4 O1 Ni3 84.2(2) . .
Ni1 O1 Ni3 147.0(3) . .
C11 O2 Ni2 133.0(5) . .
C11 O2 Ni1 133.4(5) . .
Ni2 O2 Ni1 91.4(2) . .
S2 O3 Ni2 119.6(4) . .
C21 O5 Ni3 132.7(6) . .
C21 O5 Ni2 133.2(6) . .
Ni3 O5 Ni2 93.3(2) . .
S3 O6 Ni3 120.5(5) . .
C31 O8 Ni4 130.5(6) . .
C31 O8 Ni3 131.6(6) . .
Ni4 O8 Ni3 93.0(3) . .
S4 O9 Ni4 118.0(5) . .
C1 O11 Ni1 132.7(6) . .
C1 O11 Ni4 131.5(5) . .
Ni1 O11 Ni4 94.1(3) . .
S1 O12 Ni1 119.0(4) . .
Ni8 O14 Ni5 85.6(2) . .
Ni8 O14 Ni6 147.4(3) . .
Ni5 O14 Ni6 85.5(2) . .
Ni8 O14 Ni7 86.3(3) . .
Ni5 O14 Ni7 147.7(3) . .
Ni6 O14 Ni7 84.7(2) . .
C41 O15 Ni5 137.2(6) . .
C41 O15 Ni6 126.4(6) . .
Ni5 O15 Ni6 92.4(3) . .
S6 O16 Ni6 118.5(4) . .
C51 O18 Ni7 131.9(6) . .
C51 O18 Ni6 134.7(5) . .
Ni7 O18 Ni6 92.5(3) . .
S7 O19 Ni7 118.4(4) . .
C61 O21 Ni8 130.9(6) . .
C61 O21 Ni7 134.4(6) . .
Ni8 O21 Ni7 91.7(3) . .
S8 O22 Ni8 118.2(4) . .
C71 O24 Ni5 134.5(6) . .
C71 O24 Ni8 131.2(6) . .
Ni5 O24 Ni8 92.4(3) . .
S5 O25 Ni5 117.8(4) . .
C81 O27 Ni1 127.4(6) . .
C81 O28 Ni2 129.9(6) . .
C88 O29 Ni5 127.8(6) . .
C88 O30 Ni6 126.7(7) . .
C89 O31 Ni2 129.9(6) . .
C89 O32 Ni3 124.8(7) . .
C96 O33 Ni6 127.2(6) . .
C96 O34 Ni7 124.3(6) . .
C97 O35 Ni3 123.8(6) . .
C97 O36 Ni4 126.0(6) . .
C104 O37 Ni5 122.4(7) . 2_565
C104 O38 Ni8 126.8(7) . 2_565
C105 O39 Ni7 124.5(5) . .
C105 O40 Ni8 128.6(6) . .
C112 O41 Ni1 126.9(6) . 2_565
C112 O42 Ni4 130.3(6) . 2_565
C113 O55 Ni9 113.5(12) . .
C116 O56 Ni9 129.1(11) . .
C119 O57 Ni9 124.1(11) . .
C122 O61 Ni10 117.1(14) . .
C125 O62 Ni10 122.7(19) . .
C128 O63 Ni10 127(3) . .
C113 N1 C115 118.5(16) . .
C113 N1 C114 117.7(15) . .
C115 N1 C114 123.4(16) . .
C116 N2 C117 123.9(15) . .
C116 N2 C118 117.7(13) . .
C117 N2 C118 118.1(13) . .
C119 N3 C120 127.0(13) . .
C119 N3 C121 115.7(12) . .
C120 N3 C121 116.0(11) . .
C122 N4 C124 121.4(17) . .
C122 N4 C123 137(2) . .
C124 N4 C123 101(2) . .
C125 N5 C126 118.0(14) . .
C125 N5 C127 115.1(15) . .
C126 N5 C127 122.7(15) . .
C128 N6 C130 130(3) . .
C128 N6 C129 124(3) . .
C130 N6 C129 107(3) . .
C2 C1 O11 121.6(8) . .
C2 C1 C6 115.1(9) . .
O11 C1 C6 123.0(8) . .
C1 C2 C3 122.2(11) . .
C1 C2 S4 126.0(9) . .
C3 C2 S4 111.7(9) . .
C4 C3 C2 120.5(15) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.7 . .
C3 C4 C7 127.7(15) . .
C3 C4 C5 117.8(14) . .
C7 C4 C5 113.5(15) . .
C6 C5 C4 120.7(12) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C1 123.3(10) . .
C5 C6 S1 116.2(9) . .
C1 C6 S1 120.5(8) . .
C4 C7 C9 114(2) . .
C4 C7 C10 118.3(18) . .
C9 C7 C10 101(3) . .
C4 C7 C8 111.7(14) . .
C9 C7 C8 101(2) . .
C10 C7 C8 109.1(19) . .
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 109.4 . .
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 109.4 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C16 122.7(8) . .
O2 C11 C12 125.4(7) . .
C16 C11 C12 111.8(8) . .
C13 C12 C11 126.8(11) . .
C13 C12 S1 114.7(9) . .
C11 C12 S1 118.5(7) . .
C12 C13 C14 117.9(12) . .
C12 C13 H13A 121.0 . .
C14 C13 H13A 121.0 . .
C15 C14 C13 121.7(10) . .
C15 C14 C17 120.4(12) . .
C13 C14 C17 117.5(11) . .
C14 C15 C16 118.7(12) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
C11 C16 C15 122.5(11) . .
C11 C16 S2 124.1(8) . .
C15 C16 S2 113.3(9) . .
C18 C17 C14 117.1(12) . .
C18 C17 C19 104.5(12) . .
C14 C17 C19 113.1(12) . .
C18 C17 C20 103.7(12) . .
C14 C17 C20 114.2(13) . .
C19 C17 C20 102.8(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 . .
O5 C21 C22 121.5(9) . .
O5 C21 C26 123.2(8) . .
C22 C21 C26 115.2(8) . .
C21 C22 C23 124.8(11) . .
C21 C22 S2 124.1(7) . .
C23 C22 S2 111.0(8) . .
C24 C23 C22 115.4(11) . .
C24 C23 H23A 122.3 . .
C22 C23 H23A 122.3 . .
C23 C24 C25 121.0(10) . .
C23 C24 C27 119.4(11) . .
C25 C24 C27 119.1(10) . .
C26 C25 C24 120.2(12) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C21 123.1(11) . .
C25 C26 S3 115.1(9) . .
C21 C26 S3 121.8(7) . .
C28 C27 C30 112.6(17) . .
C28 C27 C24 113.7(14) . .
C30 C27 C24 112.3(13) . .
C28 C27 C29 105.2(18) . .
C30 C27 C29 104(2) . .
C24 C27 C29 108.3(17) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.4 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.4 . .
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 109.4 . .
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 . .
O8 C31 C36 125.3(9) . .
O8 C31 C32 121.0(9) . .
C36 C31 C32 113.7(9) . .
C31 C32 C33 119.5(13) . .
C31 C32 S3 124.2(9) . .
C33 C32 S3 116.3(12) . .
C34 C33 C32 123.0(16) . .
C34 C33 H33A 118.5 . .
C32 C33 H33A 118.5 . .
C33 C34 C35 119.5(16) . .
C33 C34 C37 120.6(17) . .
C35 C34 C37 119(2) . .
C34 C35 C36 118.9(15) . .
C34 C35 H35A 120.6 . .
C36 C35 H35A 120.6 . .
C31 C36 C35 124.8(12) . .
C31 C36 S4 121.1(8) . .
C35 C36 S4 113.9(9) . .
C38 C37 C39 114.8(15) . .
C38 C37 C40 113.9(15) . .
C39 C37 C40 111.3(14) . .
C38 C37 C34 108.3(16) . .
C39 C37 C34 107.0(18) . .
C40 C37 C34 100(2) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.4 . .
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 109.4 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C46 C41 O15 129.1(9) . .
C46 C41 C42 116.0(8) . .
O15 C41 C42 114.5(8) . .
C43 C42 C41 118.4(8) . .
C43 C42 S5 115.4(8) . .
C41 C42 S5 126.2(7) . .
C42 C43 C44 121.1(10) . .
C42 C43 H43A 119.5 . .
C44 C43 H43A 119.5 . .
C45 C44 C43 121.3(11) . .
C45 C44 C47 121.2(10) . .
C43 C44 C47 116.3(10) . .
C44 C45 C46 117.7(12) . .
C44 C45 H45A 121.2 . .
C46 C45 H45A 121.1 . .
C41 C46 C45 123.6(11) . .
C41 C46 S6 122.2(8) . .
C45 C46 S6 113.7(9) . .
C48 C47 C50 107.4(12) . .
C48 C47 C44 115.1(10) . .
C50 C47 C44 111.9(10) . .
C48 C47 C49 107.0(12) . .
C50 C47 C49 102.3(11) . .
C44 C47 C49 112.3(10) . .
C47 C48 H48A 109.4 . .
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 . .
O18 C51 C56 124.1(8) . .
O18 C51 C52 120.6(7) . .
C56 C51 C52 115.1(8) . .
C51 C52 C53 119.7(10) . .
C51 C52 S6 124.1(7) . .
C53 C52 S6 115.8(9) . .
C54 C53 C52 120.0(13) . .
C54 C53 H53A 120.0 . .
C52 C53 H53A 120.0 . .
C55 C54 C53 118.7(11) . .
C55 C54 C57 125.0(11) . .
C53 C54 C57 115.6(13) . .
C54 C55 C56 122.5(11) . .
C54 C55 H55A 118.8 . .
C56 C55 H55A 118.8 . .
C55 C56 C51 123.5(11) . .
C55 C56 S7 114.0(9) . .
C51 C56 S7 122.5(7) . .
C59 C57 C58 105.2(18) . .
C59 C57 C54 109.6(14) . .
C58 C57 C54 110.0(11) . .
C59 C57 C60 114.3(18) . .
C58 C57 C60 111.0(15) . .
C54 C57 C60 106.7(13) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.4 . .
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 109.4 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O21 C61 C66 124.1(9) . .
O21 C61 C62 119.7(8) . .
C66 C61 C62 116.2(8) . .
C61 C62 C63 117.6(10) . .
C61 C62 S7 124.4(8) . .
C63 C62 S7 117.8(10) . .
C64 C63 C62 126.9(13) . .
C64 C63 H63A 116.5 . .
C62 C63 H63A 116.6 . .
C63 C64 C65 116.2(13) . .
C63 C64 C67 129.4(13) . .
C65 C64 C67 113.2(14) . .
C64 C65 C66 119.6(12) . .
C64 C65 H65A 120.2 . .
C66 C65 H65A 120.2 . .
C61 C66 C65 123.5(10) . .
C61 C66 S8 125.1(8) . .
C65 C66 S8 111.4(8) . .
C64 C67 C68 108.4(18) . .
C64 C67 C70 105.0(15) . .
C68 C67 C70 107.9(17) . .
C64 C67 C69 116.9(18) . .
C68 C67 C69 106.3(15) . .
C70 C67 C69 112.1(18) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.4 . .
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 109.4 . .
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 . .
O24 C71 C76 122.9(9) . .
O24 C71 C72 126.2(9) . .
C76 C71 C72 111.0(9) . .
C71 C72 C73 125.3(11) . .
C71 C72 S8 120.8(8) . .
C73 C72 S8 113.9(10) . .
C74 C73 C72 116.4(13) . .
C74 C73 H73A 121.8 . .
C72 C73 H73A 121.8 . .
C73 C74 C75 123.9(11) . .
C73 C74 C77 119.2(12) . .
C75 C74 C77 115.9(12) . .
C74 C75 C76 116.4(12) . .
C74 C75 H75A 121.8 . .
C76 C75 H75A 121.8 . .
C75 C76 C71 125.7(12) . .
C75 C76 S5 112.7(10) . .
C71 C76 S5 121.6(8) . .
C78 C77 C79 107.6(12) . .
C78 C77 C80 105.7(12) . .
C79 C77 C80 104.2(12) . .
C78 C77 C74 111.6(11) . .
C79 C77 C74 114.1(12) . .
C80 C77 C74 113.0(12) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.4 . .
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 109.4 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.4 . .
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 124.3(8) . .
O27 C81 C82 121.8(9) . .
O28 C81 C82 113.9(9) . .
C87 C82 C83 119.8(11) . .
C87 C82 C81 124.2(11) . .
C83 C82 C81 115.9(9) . .
C84 C83 C82 117.2(10) . .
C84 C83 H83A 121.4 . .
C82 C83 H83A 121.4 . .
C85 C84 C83 124.5(10) . .
C85 C84 S9 113.3(9) . .
C83 C84 S9 122.1(9) . .
C84 C85 C86 117.0(10) . .
C84 C85 H85A 121.5 . .
C86 C85 H85A 121.5 . .
C87 C86 C88 124.0(10) . .
C87 C86 C85 115.5(10) . .
C88 C86 C85 120.1(9) . .
C82 C87 C86 125.6(11) . .
C82 C87 H87A 117.2 . .
C86 C87 H87A 117.2 . .
O30 C88 O29 124.9(10) . .
O30 C88 C86 117.8(9) . .
O29 C88 C86 117.1(9) . .
O32 C89 O31 127.2(9) . .
O32 C89 C90 116.1(10) . .
O31 C89 C90 115.6(8) . .
C95 C90 C91 123.2(9) . .
C95 C90 C89 117.1(9) . .
C91 C90 C89 119.5(9) . .
C90 C91 C92 119.2(10) . .
C90 C91 H91A 120.4 . .
C92 C91 H91A 120.4 . .
C91 C92 C93 120.1(9) . .
C91 C92 S10 123.7(9) . .
C93 C92 S10 116.2(8) . .
C94 C93 C92 117.9(10) . .
C94 C93 H93A 121.1 . .
C92 C93 H93A 121.1 . .
C95 C94 C93 116.9(11) . .
C95 C94 C96 123.5(9) . .
C93 C94 C96 119.5(10) . .
C90 C95 C94 122.3(9) . .
C90 C95 H95A 118.9 . .
C94 C95 H95A 118.9 . .
O34 C96 O33 127.9(9) . .
O34 C96 C94 118.6(8) . .
O33 C96 C94 112.7(9) . .
O35 C97 O36 129.4(9) . .
O35 C97 C98 116.4(8) . .
O36 C97 C98 113.3(8) . .
C103 C98 C99 117.7(9) . .
C103 C98 C97 121.9(9) . .
C99 C98 C97 120.2(8) . .
C100 C99 C98 122.5(9) . .
C100 C99 H99A 118.7 . .
C98 C99 H99A 118.7 . .
C99 C100 C101 119.1(11) . .
C99 C100 C104 117.9(11) . .
C101 C100 C104 122.7(9) . .
C100 C101 C102 122.3(10) . .
C100 C101 H10D 118.9 . .
C102 C101 H10D 118.8 . .
C101 C102 C103 116.0(11) . .
C101 C102 S11 121.5(10) . .
C103 C102 S11 122.4(11) . .
C98 C103 C102 122.2(11) . .
C98 C103 H10E 118.9 . .
C102 C103 H10E 118.9 . .
O38 C104 O37 129.0(10) . .
O38 C104 C100 117.6(9) . .
O37 C104 C100 113.4(10) . .
O40 C105 O39 125.6(8) . .
O40 C105 C106 120.2(9) . .
O39 C105 C106 111.8(8) . .
C107 C106 C105 120.6(10) . .
C107 C106 C111 116.1(10) . .
C105 C106 C111 123.2(9) . .
C106 C107 C108 125.4(10) . .
C106 C107 H10F 117.3 . .
C108 C107 H10F 117.3 . .
C109 C108 C107 115.8(10) . .
C109 C108 C112 123.9(9) . .
C107 C108 C112 120.0(9) . .
C110 C109 C108 122.3(9) . .
C110 C109 H10G 118.8 . .
C108 C109 H10G 118.9 . .
C109 C110 C111 123.8(9) . .
C109 C110 S12 122.5(8) . .
C111 C110 S12 113.7(8) . .
C110 C111 C106 116.4(9) . .
C110 C111 H11A 121.8 . .
C106 C111 H11A 121.8 . .
O42 C112 O41 123.8(9) . .
O42 C112 C108 119.0(8) . .
O41 C112 C108 117.1(9) . .
O55 C113 N1 131(2) . .
O55 C113 H11B 114.7 . .
N1 C113 H11B 114.7 . .
N1 C114 H11C 109.5 . .
N1 C114 H11D 109.5 . .
H11C C114 H11D 109.5 . .
N1 C114 H11E 109.4 . .
H11C C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
N1 C115 H11F 109.5 . .
N1 C115 H11G 109.5 . .
H11F C115 H11G 109.5 . .
N1 C115 H11H 109.4 . .
H11F C115 H11H 109.5 . .
H11G C115 H11H 109.5 . .
O56 C116 N2 119.1(17) . .
O56 C116 H11I 120.4 . .
N2 C116 H11I 120.4 . .
N2 C117 H11J 109.5 . .
N2 C117 H11K 109.5 . .
H11J C117 H11K 109.5 . .
N2 C117 H11L 109.5 . .
H11J C117 H11L 109.5 . .
H11K C117 H11L 109.5 . .
N2 C118 H11M 109.5 . .
N2 C118 H11N 109.5 . .
H11M C118 H11N 109.5 . .
N2 C118 H11O 109.5 . .
H11M C118 H11O 109.5 . .
H11N C118 H11O 109.5 . .
O57 C119 N3 118.1(16) . .
O57 C119 H11P 120.9 . .
N3 C119 H11P 120.9 . .
N3 C120 H12A 109.5 . .
N3 C120 H12B 109.4 . .
H12A C120 H12B 109.5 . .
N3 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
N3 C121 H12D 109.5 . .
N3 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
N3 C121 H12F 109.4 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
N4 C122 O61 117.1(17) . .
N4 C122 H12G 121.4 . .
O61 C122 H12G 121.5 . .
N4 C123 H12H 109.4 . .
N4 C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
N4 C123 H12J 109.5 . .
H12H C123 H12J 109.5 . .
H12I C123 H12J 109.5 . .
N4 C124 H12K 109.5 . .
N4 C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
N4 C124 H12M 109.5 . .
H12K C124 H12M 109.5 . .
H12L C124 H12M 109.5 . .
O62 C125 N5 125(2) . .
O62 C125 H12W 117.2 . .
N5 C125 H12W 117.3 . .
N5 C126 H12N 109.5 . .
N5 C126 H12O 109.4 . .
H12N C126 H12O 109.5 . .
N5 C126 H12P 109.5 . .
H12N C126 H12P 109.5 . .
H12O C126 H12P 109.5 . .
N5 C127 H12Q 109.5 . .
N5 C127 H12R 109.2 . .
H12Q C127 H12R 109.5 . .
N5 C127 H12S 109.7 . .
H12Q C127 H12S 109.5 . .
H12R C127 H12S 109.5 . .
O63 C128 N6 125(3) . .
O63 C128 H12X 117.6 . .
N6 C128 H12X 117.5 . .
N6 C129 H12T 109.5 . .
N6 C129 H12U 109.5 . .
H12T C129 H12U 109.5 . .
N6 C129 H12V 109.4 . .
H12T C129 H12V 109.5 . .
H12U C129 H12V 109.5 . .
N6 C130 H13B 109.4 . .
N6 C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
N6 C130 H13D 109.5 . .
H13B C130 H13D 109.5 . .
H13C C130 H13D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O41 2.007(6) 2_565
Ni1 O11 2.023(6) .
Ni1 O12 2.043(8) .
Ni1 O27 2.051(7) .
Ni1 O2 2.081(6) .
Ni1 O1 2.218(6) .
Ni1 Ni4 2.9639(16) .
Ni1 Ni2 2.9699(18) .
Ni2 O31 1.989(7) .
Ni2 O28 1.988(7) .
Ni2 O5 2.051(6) .
Ni2 O2 2.068(6) .
Ni2 O3 2.101(7) .
Ni2 O1 2.151(6) .
Ni2 Ni3 2.9725(17) .
Ni3 O35 1.999(6) .
Ni3 O32 2.037(7) .
Ni3 O6 2.034(7) .
Ni3 O5 2.038(6) .
Ni3 O8 2.043(7) .
Ni3 O1 2.236(6) .
Ni3 Ni4 2.9554(18) .
Ni4 O36 1.973(7) .
Ni4 O42 1.995(7) 2_565
Ni4 O11 2.025(7) .
Ni4 O8 2.031(7) .
Ni4 O9 2.107(8) .
Ni4 O1 2.172(6) .
Ni5 O29 1.968(6) .
Ni5 O24 2.010(6) .
Ni5 O37 2.022(6) 2_565
Ni5 O15 2.039(7) .
Ni5 O25 2.078(7) .
Ni5 O14 2.183(7) .
Ni5 Ni8 2.9438(17) .
Ni5 Ni6 2.9665(17) .
Ni6 O30 2.007(7) .
Ni6 O33 2.004(7) .
Ni6 O18 2.050(7) .
Ni6 O15 2.071(7) .
Ni6 O16 2.089(7) .
Ni6 O14 2.187(7) .
Ni6 Ni7 2.9614(17) .
Ni7 O34 1.993(7) .
Ni7 O39 2.006(6) .
Ni7 O18 2.049(7) .
Ni7 O19 2.069(7) .
Ni7 O21 2.084(7) .
Ni7 O14 2.211(7) .
Ni7 Ni8 2.9819(17) .
Ni8 O38 1.959(7) 2_565
Ni8 O40 1.985(7) .
Ni8 O21 2.071(7) .
Ni8 O24 2.069(7) .
Ni8 O22 2.092(7) .
Ni8 O14 2.149(7) .
Ni9 O57 2.039(9) .
Ni9 O55 2.039(11) .
Ni9 O58 2.068(10) .
Ni9 O60 2.065(11) .
Ni9 O56 2.082(12) .
Ni9 O59 2.076(11) .
Ni10 O65 1.91(2) .
Ni10 O66 1.92(2) .
Ni10 O62 1.98(2) .
Ni10 O63 1.99(2) .
Ni10 O61 2.100(19) .
Ni10 O64 2.22(3) .
S1 O13 1.461(7) .
S1 O12 1.476(7) .
S1 C12 1.790(12) .
S1 C6 1.802(11) .
S2 O4 1.409(7) .
S2 O3 1.412(8) .
S2 C22 1.753(12) .
S2 C16 1.753(14) .
S3 O6 1.474(7) .
S3 O7 1.486(8) .
S3 C32 1.727(15) .
S3 C26 1.749(11) .
S4 O10 1.386(8) .
S4 O9 1.439(9) .
S4 C36 1.748(14) .
S4 C2 1.762(12) .
S5 O25 1.450(8) .
S5 O26 1.461(8) .
S5 C42 1.733(9) .
S5 C76 1.828(13) .
S6 O17 1.420(7) .
S6 O16 1.456(8) .
S6 C52 1.742(12) .
S6 C46 1.768(14) .
S7 O20 1.444(8) .
S7 O19 1.461(8) .
S7 C56 1.752(13) .
S7 C62 1.759(11) .
S8 O23 1.441(8) .
S8 O22 1.451(8) .
S8 C66 1.754(11) .
S8 C72 1.775(12) .
S9 O45 1.437(14) .
S9 O43 1.440(12) .
S9 O44 1.490(14) .
S9 C84 1.822(11) .
S10 O48 1.439(10) .
S10 O46 1.479(11) .
S10 O47 1.484(11) .
S10 C92 1.790(10) .
S11 O49 1.353(12) .
S11 O51 1.406(11) .
S11 O50 1.423(11) .
S11 C102 1.707(15) .
S12 O54 1.398(15) .
S12 O53 1.416(12) .
S12 O52 1.448(18) .
S12 C110 1.822(10) .
O2 C11 1.261(10) .
O5 C21 1.333(11) .
O8 C31 1.332(11) .
O11 C1 1.367(11) .
O15 C41 1.333(11) .
O18 C51 1.305(10) .
O21 C61 1.295(11) .
O24 C71 1.301(11) .
O27 C81 1.209(12) .
O28 C81 1.284(12) .
O29 C88 1.312(11) .
O30 C88 1.232(12) .
O31 C89 1.230(12) .
O32 C89 1.229(12) .
O33 C96 1.246(11) .
O34 C96 1.245(12) .
O35 C97 1.243(11) .
O36 C97 1.275(12) .
O37 C104 1.303(13) .
O37 Ni5 2.022(6) 2_565
O38 C104 1.249(14) .
O38 Ni8 1.959(7) 2_565
O39 C105 1.320(12) .
O40 C105 1.192(12) .
O41 C112 1.289(11) .
O41 Ni1 2.007(6) 2_565
O42 C112 1.234(13) .
O42 Ni4 1.995(7) 2_565
O55 C113 1.18(3) .
O56 C116 1.273(19) .
O57 C119 1.273(17) .
O61 C122 1.33(2) .
O62 C125 1.11(2) .
O63 C128 1.211(18) .
N1 C113 1.388(16) .
N1 C115 1.448(16) .
N1 C114 1.450(16) .
N2 C116 1.292(19) .
N2 C117 1.460(19) .
N2 C118 1.57(2) .
N3 C119 1.369(16) .
N3 C120 1.415(17) .
N3 C121 1.50(2) .
N4 C122 1.26(2) .
N4 C124 1.423(15) .
N4 C123 1.66(3) .
N5 C125 1.388(16) .
N5 C126 1.454(15) .
N5 C127 1.473(16) .
N6 C128 1.354(18) .
N6 C130 1.51(5) .
N6 C129 1.68(4) .
C1 C2 1.370(15) .
C1 C6 1.428(13) .
C2 C3 1.43(2) .
C3 C4 1.30(2) .
C3 H3A 0.9500 .
C4 C7 1.48(2) .
C4 C5 1.473(19) .
C5 C6 1.289(15) .
C5 H5A 0.9500 .
C7 C9 1.50(4) .
C7 C10 1.59(3) .
C7 C8 1.65(3) .
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 C16 1.410(13) .
C11 C12 1.438(14) .
C12 C13 1.356(14) .
C13 C14 1.359(19) .
C13 H13A 0.9500 .
C14 C15 1.374(19) .
C14 C17 1.609(15) .
C15 C16 1.433(15) .
C15 H15A 0.9500 .
C17 C18 1.580(16) .
C17 C19 1.615(16) .
C17 C20 1.614(16) .
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 1.417(14) .
C21 C26 1.428(15) .
C22 C23 1.446(17) .
C23 C24 1.404(16) .
C23 H23A 0.9500 .
C24 C25 1.446(17) .
C24 C27 1.511(15) .
C25 C26 1.354(15) .
C25 H25A 0.9500 .
C27 C28 1.40(3) .
C27 C30 1.50(2) .
C27 C29 1.52(3) .
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 1.394(15) .
C31 C32 1.441(17) .
C32 C33 1.444(19) .
C33 C34 1.33(3) .
C33 H33A 0.9500 .
C34 C35 1.37(2) .
C34 C37 1.57(3) .
C35 C36 1.413(17) .
C35 H35A 0.9500 .
C37 C38 1.511(17) .
C37 C39 1.525(16) .
C37 C40 1.550(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 1.313(15) .
C41 C42 1.481(13) .
C42 C43 1.372(13) .
C43 C44 1.388(17) .
C43 H43A 0.9500 .
C44 C45 1.294(17) .
C44 C47 1.630(13) .
C45 C46 1.460(16) .
C45 H45A 0.9500 .
C47 C48 1.560(13) .
C47 C50 1.613(15) .
C47 C49 1.631(14) .
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 C56 1.406(14) .
C51 C52 1.432(13) .
C52 C53 1.465(16) .
C53 C54 1.39(2) .
C53 H53A 0.9500 .
C54 C55 1.352(18) .
C54 C57 1.573(17) .
C55 C56 1.369(15) .
C55 H55A 0.9500 .
C57 C59 1.51(2) .
C57 C58 1.53(2) .
C57 C60 1.64(3) .
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 C66 1.338(14) .
C61 C62 1.430(15) .
C62 C63 1.427(17) .
C63 C64 1.31(2) .
C63 H63A 0.9500 .
C64 C65 1.38(2) .
C64 C67 1.57(2) .
C65 C66 1.461(19) .
C65 H65A 0.9500 .
C67 C68 1.54(3) .
C67 C70 1.63(3) .
C67 C69 1.63(4) .
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 C76 1.393(15) .
C71 C72 1.393(15) .
C72 C73 1.398(16) .
C73 C74 1.307(19) .
C73 H73A 0.9500 .
C74 C75 1.346(19) .
C74 C77 1.642(15) .
C75 C76 1.371(15) .
C75 H75A 0.9500 .
C77 C78 1.585(16) .
C77 C79 1.588(16) .
C77 C80 1.606(16) .
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 1.497(15) .
C82 C87 1.321(15) .
C82 C83 1.404(16) .
C83 C84 1.361(16) .
C83 H83A 0.9500 .
C84 C85 1.351(16) .
C85 C86 1.483(15) .
C85 H85A 0.9500 .
C86 C87 1.356(15) .
C86 C88 1.462(16) .
C87 H87A 0.9500 .
C89 C90 1.590(13) .
C90 C95 1.314(14) .
C90 C91 1.334(14) .
C91 C92 1.338(17) .
C91 H91A 0.9500 .
C92 C93 1.458(15) .
C93 C94 1.398(14) .
C93 H93A 0.9500 .
C94 C95 1.384(15) .
C94 C96 1.512(16) .
C95 H95A 0.9500 .
C97 C98 1.510(14) .
C98 C103 1.392(14) .
C98 C99 1.423(14) .
C99 C100 1.381(13) .
C99 H99A 0.9500 .
C100 C101 1.385(16) .
C100 C104 1.528(17) .
C101 C102 1.438(19) .
C101 H10D 0.9500 .
C102 C103 1.446(18) .
C103 H10E 0.9500 .
C105 C106 1.447(13) .
C106 C107 1.385(15) .
C106 C111 1.470(15) .
C107 C108 1.404(15) .
C107 H10F 0.9500 .
C108 C109 1.376(15) .
C108 C112 1.459(15) .
C109 C110 1.336(15) .
C109 H10G 0.9500 .
C110 C111 1.403(15) .
C111 H11A 0.9500 .
C113 H11B 0.9500 .
C114 H11C 0.9800 .
C114 H11D 0.9800 .
C114 H11E 0.9800 .
C115 H11F 0.9800 .
C115 H11G 0.9800 .
C115 H11H 0.9800 .
C116 H11I 0.9500 .
C117 H11J 0.9800 .
C117 H11K 0.9800 .
C117 H11L 0.9800 .
C118 H11M 0.9800 .
C118 H11N 0.9800 .
C118 H11O 0.9800 .
C119 H11P 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 H12G 0.9500 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C123 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C124 H12M 0.9800 .
C125 H12W 0.9500 .
C126 H12N 0.9800 .
C126 H12O 0.9800 .
C126 H12P 0.9800 .
C127 H12Q 0.9800 .
C127 H12R 0.9800 .
C127 H12S 0.9800 .
C128 H12X 0.9500 .
C129 H12T 0.9800 .
C129 H12U 0.9800 .
C129 H12V 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C130 H13D 0.9800 .
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 0.354 0.016 0.011 7620 4610 ' '
2 0.056 0.155 0.287 144 153 ' '
3 1.000 0.500 1.000 534 418 ' '
4 0.944 0.845 0.713 144 128 ' '
