#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/71/1517192.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_1517192
loop_
_publ_author_name
'Pang, Jiandong'
'Jiang, Feilong'
'Yuan, Daqiang'
'Zheng, Jun'
'Wu, Mingyan'
'Liu, Guoliang'
'Su, Kongzhao'
'Hong, Maochun'
_publ_section_title
;
 SO42−anion directed hexagonal-prismatic cages via cooperative
 C--H⋯O hydrogen bonds
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4163
_journal_paper_doi               10.1039/C4SC01973C
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C158 H190 N48 Ni16 O60 S7'
_chemical_formula_weight         4885.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.2000(3)
_cell_length_b                   31.2000(3)
_cell_length_c                   25.3435(4)
_cell_measurement_reflns_used    12936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.4480
_cell_measurement_theta_min      4.0020
_cell_volume                     24670.4(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59895
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.368
_diffrn_reflns_theta_min         3.167
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prism
_exptl_crystal_F_000             10056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Flack x determined using 5335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.092(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         25295
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3125
_refine_ls_wR_factor_ref         0.3425
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                15181
_reflns_number_total             25295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01973c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1517188--1517192.cif.'
_cod_original_cell_volume        24670.4(6)
_cod_database_code               1517192
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.56250(17) 0.16592(12) -0.33671(16) 0.1382(17) Uani 1 1 d . . .
Ni2 Ni 0.56729(8) 0.12610(8) -0.22600(9) 0.0782(6) Uani 1 1 d . . .
Ni3 Ni 0.64313(11) 0.18038(8) -0.26936(10) 0.0890(8) Uani 1 1 d . . .
Ni4 Ni 0.62372(9) 0.08920(8) -0.31548(8) 0.0746(6) Uani 1 1 d . . .
Ni5 Ni 0.80718(7) -0.05410(8) -0.04478(10) 0.0733(6) Uani 1 1 d . . .
Ni6 Ni 0.84856(8) 0.03616(9) -0.03173(12) 0.0838(7) Uani 1 1 d . . .
Ni7 Ni 0.77126(8) 0.00842(9) 0.03839(9) 0.0809(7) Uani 1 1 d . . .
Ni8 Ni 0.86121(9) -0.03380(10) 0.05158(12) 0.0904(8) Uani 1 1 d . . .
S1 S 0.87621(17) -0.12379(17) 0.0000 0.0925(15) Uani 1 2 d S T P
S2 S 0.70999(10) 0.06479(10) -0.13937(11) 0.0624(6) Uani 1 1 d D . .
S3 S 0.4678(4) 0.1398(4) -0.2665(3) 0.174(3) Uani 1 1 d . . .
S4 S 0.5067(4) 0.2688(4) -0.2687(4) 0.183(4) Uani 1 1 d . . .
O1 O 0.6316(3) 0.1182(2) -0.2439(3) 0.0621(18) Uani 1 1 d . . .
O2 O 0.5605(4) 0.1063(3) -0.3027(4) 0.087(3) Uani 1 1 d . . .
O3 O 0.6253(5) 0.1527(4) -0.3412(4) 0.097(3) Uani 1 1 d . . .
O4 O 0.5767(4) 0.1838(4) -0.2626(4) 0.096(3) Uani 1 1 d . . .
O5 O 0.6469(7) 0.2420(4) -0.3089(6) 0.130(5) Uani 1 1 d . . .
O6 O 0.6053(4) 0.0697(4) -0.3953(4) 0.096(3) Uani 1 1 d . . .
O7 O 0.4976(6) 0.1400(6) -0.2223(7) 0.141(3) Uani 1 1 d . . .
O8 O 0.4909(6) 0.1714(6) -0.3086(7) 0.141(3) Uani 1 1 d . . .
O9 O 0.4607(6) 0.0984(6) -0.2970(7) 0.141(3) Uani 1 1 d . . .
O10 O 0.4205(10) 0.1564(10) -0.2543(9) 0.220(15) Uani 1 1 d . . .
O11 O 0.5706(8) 0.2296(6) -0.3672(7) 0.165(9) Uani 1 1 d . . .
O12 O 0.5441(10) 0.2668(11) -0.2463(12) 0.224(14) Uani 1 1 d . . .
O13 O 0.5163(9) 0.2850(10) -0.3237(12) 0.198(10) Uani 1 1 d . . .
O14 O 0.4840(14) 0.2239(10) -0.2659(12) 0.255(18) Uani 1 1 d . . .
O15 O 0.4724(10) 0.2989(8) -0.2464(9) 0.188(10) Uani 1 1 d . . .
O16 O 0.7367(5) 0.0277(4) -0.1298(5) 0.093(3) Uani 0.9 1 d . . P
O17 O 0.6746(4) 0.0667(4) -0.0969(4) 0.088(3) Uani 0.9 1 d . . P
O18 O 0.6905(5) 0.0659(5) -0.1901(5) 0.100(4) Uani 0.9 1 d . . P
O19 O 0.7389(4) 0.1027(4) -0.1358(5) 0.096(3) Uani 1 1 d . . .
O20 O 0.7983(3) -0.0512(3) 0.0358(4) 0.079(2) Uani 1 1 d . . .
O21 O 0.7885(2) 0.0100(2) -0.0404(3) 0.0592(16) Uani 1 1 d . . .
O22 O 0.8664(3) -0.0275(3) -0.0287(4) 0.080(2) Uani 1 1 d . . .
O23 O 0.8352(3) 0.0250(3) 0.0473(4) 0.082(3) Uani 1 1 d . . .
O24 O 0.7662(5) 0.0001(7) 0.1222(5) 0.138(7) Uani 1 1 d . . .
O25 O 0.9139(4) 0.0505(5) -0.0119(7) 0.118(5) Uani 1 1 d . . .
O26 O 0.8316(4) -0.1187(4) -0.0230(5) 0.101(3) Uani 1 1 d . . .
O27 O 0.8849(4) -0.0936(4) 0.0414(6) 0.105(4) Uani 1 1 d . . .
O28 O 0.8522(6) -0.0405(5) 0.1325(5) 0.122(5) Uani 1 1 d . . .
O29 O 0.9236(5) -0.0101(6) 0.0667(9) 0.140(6) Uani 1 1 d . . .
O104 O 0.5473(7) 0.1415(6) -0.4084(7) 0.154(7) Uani 1 1 d . . .
N1 N 0.6126(3) 0.0259(3) -0.2897(4) 0.064(2) Uani 1 1 d . . .
N2 N 0.6079(3) -0.0332(3) -0.2439(4) 0.062(2) Uani 1 1 d . . .
N3 N 0.6877(4) -0.0983(3) -0.0997(4) 0.069(2) Uani 1 1 d . . .
N4 N 0.7484(3) -0.0810(4) -0.0605(5) 0.075(3) Uani 1 1 d . . .
N5 N 0.7098(4) -0.0170(4) 0.0290(5) 0.080(3) Uani 1 1 d . . .
N6 N 0.6464(4) -0.0370(4) 0.0029(4) 0.077(3) Uani 1 1 d . . .
N7 N 0.5519(3) 0.0122(4) -0.1394(4) 0.070(2) Uani 1 1 d . . .
N8 N 0.5546(3) 0.0670(3) -0.1946(4) 0.063(2) Uani 1 1 d . . .
N9 N 0.6862(4) 0.0739(4) -0.3328(4) 0.073(3) Uani 1 1 d . . .
N10 N 0.7462(4) 0.0352(4) -0.3392(4) 0.075(3) Uani 1 1 d . . .
N11 N 0.8262(4) -0.0513(4) -0.2115(5) 0.084(3) Uani 1 1 d . . .
N12 N 0.8236(4) -0.0581(4) -0.1244(5) 0.082(3) Uani 1 1 d . . .
N13 N 0.7494(4) 0.0684(5) 0.0487(5) 0.082(3) Uani 1 1 d . . .
N14 N 0.7122(4) 0.1283(5) 0.0414(5) 0.086(4) Uani 1 1 d . . .
N15 N 0.7712(5) 0.1486(4) -0.2972(5) 0.101(5) Uani 1 1 d D . .
N16 N 0.7070(4) 0.1750(4) -0.2852(4) 0.094(4) Uani 1 1 d D . .
N17 N 0.6553(5) 0.2097(4) -0.1975(4) 0.083(3) Uani 1 1 d . . .
N18 N 0.6894(4) 0.2299(3) -0.1254(4) 0.072(3) Uani 1 1 d . . .
N19 N 0.8051(4) 0.1656(4) -0.0243(5) 0.090(4) Uani 1 1 d D . .
N20 N 0.8329(4) 0.1003(4) -0.0226(6) 0.096(4) Uani 1 1 d D . .
N21 N 0.5735(4) 0.1518(3) -0.1502(4) 0.070(2) Uani 1 1 d . . .
N22 N 0.5986(3) 0.1740(3) -0.0755(4) 0.061(2) Uani 1 1 d . . .
N23 N 0.8618(5) 0.0540(5) -0.1979(7) 0.099(5) Uani 1 1 d . . .
N24 N 0.8635(4) 0.0396(4) -0.1099(6) 0.085(3) Uani 1 1 d . . .
C1 C 0.6247(4) 0.0074(4) -0.2452(4) 0.066(3) Uani 1 1 d . . .
H1 H 0.6420 0.0201 -0.2186 0.080 Uiso 1 1 calc R U .
C2 C 0.5870(5) -0.0016(5) -0.3162(5) 0.077(3) Uani 1 1 d . . .
H2 H 0.5730 0.0044 -0.3487 0.093 Uiso 1 1 calc R U .
C3 C 0.5844(4) -0.0398(5) -0.2888(5) 0.073(3) Uani 1 1 d . . .
C4 C 0.6110(4) -0.0628(4) -0.2019(5) 0.066(3) Uani 1 1 d . . .
C5 C 0.6487(4) -0.0662(4) -0.1729(4) 0.061(2) Uani 1 1 d . . .
H5 H 0.6733 -0.0501 -0.1824 0.073 Uiso 1 1 calc R U .
C6 C 0.6497(5) -0.0938(4) -0.1295(5) 0.071(3) Uani 1 1 d . . .
C7 C 0.6156(4) -0.1193(4) -0.1172(6) 0.071(3) Uani 1 1 d . . .
H7 H 0.6178 -0.1391 -0.0889 0.085 Uiso 1 1 calc R U .
C8 C 0.5769(5) -0.1165(4) -0.1462(6) 0.075(3) Uani 1 1 d . . .
C9 C 0.5762(5) -0.0883(4) -0.1888(5) 0.070(3) Uani 1 1 d . . .
H9 H 0.5509 -0.0865 -0.2096 0.084 Uiso 1 1 calc R U .
C10 C 0.5391(10) -0.1427(8) -0.1340(11) 0.133(4) Uani 1 1 d . . .
C11 C 0.6996(6) -0.1337(5) -0.0709(7) 0.089(4) Uani 1 1 d . . .
H11 H 0.6841 -0.1599 -0.0681 0.107 Uiso 1 1 calc R U .
C12 C 0.7375(5) -0.1244(5) -0.0471(7) 0.091(4) Uani 1 1 d . . .
H12 H 0.7539 -0.1432 -0.0255 0.109 Uiso 1 1 calc R U .
C13 C 0.7185(4) -0.0695(4) -0.0915(5) 0.068(3) Uani 1 1 d . . .
H13 H 0.7182 -0.0421 -0.1078 0.081 Uiso 1 1 calc R U .
C14 C 0.6790(5) -0.0084(4) -0.0041(5) 0.072(3) Uani 1 1 d . . .
H14 H 0.6792 0.0143 -0.0291 0.086 Uiso 1 1 calc R U .
C15 C 0.6990(7) -0.0516(8) 0.0583(9) 0.117(7) Uani 1 1 d . . .
H15 H 0.7155 -0.0639 0.0860 0.141 Uiso 1 1 calc R U .
C16 C 0.6575(7) -0.0665(7) 0.0397(9) 0.115(7) Uani 1 1 d . . .
H16 H 0.6420 -0.0912 0.0507 0.138 Uiso 1 1 calc R U .
C17 C 0.6050(4) -0.0363(4) -0.0250(5) 0.070(3) Uani 1 1 d . . .
C18 C 0.5732(5) -0.0601(5) -0.0022(6) 0.081(4) Uani 1 1 d . . .
H18 H 0.5788 -0.0760 0.0291 0.097 Uiso 1 1 calc R U .
C19 C 0.5313(6) -0.0612(5) -0.0255(8) 0.091(4) Uani 1 1 d . . .
C20 C 0.5263(5) -0.0359(5) -0.0728(7) 0.083(4) Uani 1 1 d . . .
H20 H 0.4991 -0.0351 -0.0898 0.100 Uiso 1 1 calc R U .
C21 C 0.5592(5) -0.0132(4) -0.0935(5) 0.073(3) Uani 1 1 d . . .
C22 C 0.5985(4) -0.0126(4) -0.0702(4) 0.059(2) Uani 1 1 d . . .
H22 H 0.6211 0.0040 -0.0848 0.071 Uiso 1 1 calc R U .
C23 C 0.4953(6) -0.0859(6) -0.0026(9) 0.100(5) Uani 1 1 d . . .
H23A H 0.5046 -0.1154 0.0042 0.150 Uiso 1 1 calc R U .
H23B H 0.4712 -0.0861 -0.0274 0.150 Uiso 1 1 calc R U .
H23C H 0.4863 -0.0726 0.0306 0.150 Uiso 1 1 calc R U .
C24 C 0.5724(4) 0.0471(5) -0.1540(5) 0.071(3) Uani 1 1 d . . .
H24 H 0.5976 0.0571 -0.1370 0.085 Uiso 1 1 calc R U .
C25 C 0.5210(5) 0.0404(6) -0.2096(7) 0.090(4) Uani 1 1 d . . .
H25 H 0.5032 0.0443 -0.2396 0.108 Uiso 1 1 calc R U .
C26 C 0.5179(5) 0.0078(5) -0.1744(6) 0.082(4) Uani 1 1 d . . .
H26 H 0.4965 -0.0139 -0.1738 0.099 Uiso 1 1 calc R U .
C27 C 0.7115(4) 0.0464(4) -0.3087(5) 0.067(3) Uani 1 1 d . . .
H27 H 0.7064 0.0355 -0.2743 0.080 Uiso 1 1 calc R U .
C28 C 0.7431(6) 0.0577(6) -0.3846(5) 0.089(5) Uani 1 1 d . . .
H28 H 0.7632 0.0575 -0.4127 0.107 Uiso 1 1 calc R U .
C29 C 0.7059(6) 0.0807(5) -0.3826(5) 0.084(4) Uani 1 1 d . . .
H29 H 0.6950 0.0983 -0.4101 0.100 Uiso 1 1 calc R U .
C30 C 0.7773(4) 0.0044(4) -0.3258(6) 0.073(3) Uani 1 1 d . . .
C31 C 0.7867(4) -0.0065(4) -0.2747(5) 0.067(3) Uani 1 1 d . . .
H31 H 0.7734 0.0089 -0.2467 0.081 Uiso 1 1 calc R U .
C32 C 0.8154(4) -0.0398(4) -0.2625(5) 0.069(3) Uani 1 1 d . . .
C33 C 0.8344(6) -0.0586(7) -0.3072(8) 0.103(6) Uani 1 1 d . . .
H33 H 0.8542 -0.0813 -0.3015 0.124 Uiso 1 1 calc R U .
C34 C 0.8269(5) -0.0473(6) -0.3566(6) 0.088(4) Uani 1 1 d . . .
C35 C 0.7976(5) -0.0171(5) -0.3667(6) 0.085(4) Uani 1 1 d . . .
H35 H 0.7907 -0.0104 -0.4022 0.102 Uiso 1 1 calc R U .
C36 C 0.8490(7) -0.0733(9) -0.4017(10) 0.129(8) Uani 1 1 d . . .
H36A H 0.8595 -0.1006 -0.3877 0.193 Uiso 1 1 calc R U .
H36B H 0.8730 -0.0568 -0.4160 0.193 Uiso 1 1 calc R U .
H36C H 0.8281 -0.0789 -0.4299 0.193 Uiso 1 1 calc R U .
C37 C 0.8057(5) -0.0413(5) -0.1654(6) 0.077(3) Uani 1 1 d . . .
H37 H 0.7808 -0.0238 -0.1638 0.092 Uiso 1 1 calc R U .
C38 C 0.8569(6) -0.0815(6) -0.1446(7) 0.092(4) Uani 1 1 d . . .
H38 H 0.8759 -0.0982 -0.1239 0.110 Uiso 1 1 calc R U .
C39 C 0.8593(6) -0.0778(6) -0.1967(7) 0.093(5) Uani 1 1 d . . .
H39 H 0.8798 -0.0909 -0.2193 0.112 Uiso 1 1 calc R U .
C40 C 0.7347(5) 0.1446(4) -0.2703(5) 0.080(4) Uani 1 1 d D . .
H40 H 0.7292 0.1234 -0.2443 0.096 Uiso 1 1 calc R U .
C41 C 0.7284(7) 0.1992(6) -0.3228(7) 0.147(8) Uani 1 1 d D . .
H41 H 0.7170 0.2236 -0.3403 0.176 Uiso 1 1 calc R U .
C42 C 0.7665(7) 0.1833(7) -0.3306(7) 0.147(8) Uani 1 1 d D . .
H42 H 0.7874 0.1936 -0.3548 0.176 Uiso 1 1 calc R U .
C43 C 0.8063(6) 0.1193(6) -0.2949(5) 0.090(5) Uani 1 1 d . . .
C44 C 0.8173(6) 0.1018(6) -0.2467(9) 0.106(5) Uani 1 1 d . . .
H44 H 0.8024 0.1105 -0.2158 0.128 Uiso 1 1 calc R U .
C45 C 0.8515(6) 0.0699(6) -0.2427(7) 0.093(5) Uani 1 1 d . . .
C46 C 0.8694(6) 0.0607(6) -0.2951(9) 0.106(5) Uani 1 1 d . . .
H46 H 0.8920 0.0402 -0.2971 0.128 Uiso 1 1 calc R U .
C47 C 0.8563(8) 0.0791(9) -0.3411(8) 0.114(8) Uani 1 1 d . . .
C48 C 0.8277(7) 0.1084(8) -0.3396(7) 0.108(7) Uani 1 1 d . . .
H48 H 0.8211 0.1233 -0.3713 0.130 Uiso 1 1 calc R U .
C49 C 0.8809(7) 0.0588(10) -0.3899(8) 0.140(11) Uani 1 1 d . . .
H49A H 0.8611 0.0408 -0.4102 0.210 Uiso 1 1 calc R U .
H49B H 0.9048 0.0413 -0.3771 0.210 Uiso 1 1 calc R U .
H49C H 0.8920 0.0818 -0.4125 0.210 Uiso 1 1 calc R U .
C50 C 0.8414(5) 0.0573(5) -0.1492(7) 0.086(4) Uani 1 1 d . . .
H50 H 0.8144 0.0709 -0.1445 0.104 Uiso 1 1 calc R U .
C51 C 0.9007(7) 0.0297(7) -0.1830(10) 0.114(7) Uani 1 1 d . . .
C52 C 0.8990(6) 0.0200(6) -0.1364(10) 0.105(6) Uani 1 1 d . . .
H52 H 0.9189 0.0015 -0.1196 0.125 Uiso 1 1 calc R U .
C53 C 0.6882(6) 0.2019(5) -0.1678(5) 0.084(4) Uani 1 1 d . . .
H53 H 0.7087 0.1800 -0.1743 0.101 Uiso 1 1 calc R U .
C54 C 0.6558(5) 0.2552(5) -0.1325(6) 0.079(4) Uani 1 1 d . . .
H54 H 0.6485 0.2786 -0.1103 0.095 Uiso 1 1 calc R U .
C55 C 0.6341(6) 0.2435(5) -0.1746(6) 0.084(4) Uani 1 1 d . . .
H55 H 0.6083 0.2562 -0.1870 0.100 Uiso 1 1 calc R U .
C56 C 0.7211(4) 0.2324(4) -0.0880(5) 0.066(3) Uani 1 1 d . . .
C57 C 0.7468(7) 0.1956(7) -0.0741(8) 0.105(2) Uani 1 1 d . . .
H57 H 0.7402 0.1682 -0.0882 0.126 Uiso 1 1 calc R U .
C58 C 0.7877(6) 0.2409(6) -0.0154(8) 0.103(5) Uani 1 1 d . . .
H58 H 0.8091 0.2432 0.0111 0.123 Uiso 1 1 calc R U .
C59 C 0.7795(7) 0.2004(7) -0.0417(8) 0.105(2) Uani 1 1 d . . .
C60 C 0.7634(6) 0.2757(6) -0.0301(7) 0.121(7) Uani 1 1 d D . .
C61 C 0.7312(6) 0.2704(6) -0.0624(7) 0.096(5) Uani 1 1 d . . .
H61 H 0.7132 0.2944 -0.0689 0.115 Uiso 1 1 calc R U .
C63 C 0.8357(5) 0.1638(5) 0.0139(6) 0.105(2) Uani 1 1 d D . .
H63 H 0.8437 0.1869 0.0364 0.126 Uiso 1 1 calc R U .
C64 C 0.8036(5) 0.1258(5) -0.0463(7) 0.105(2) Uani 1 1 d D . .
H64 H 0.7849 0.1173 -0.0739 0.126 Uiso 1 1 calc R U .
C65 C 0.8529(5) 0.1235(5) 0.0148(6) 0.105(2) Uani 1 1 d D . .
H65 H 0.8750 0.1137 0.0376 0.126 Uiso 1 1 calc R U .
C66 C 0.6056(4) 0.1505(4) -0.1181(4) 0.064(3) Uani 1 1 d . . .
H66 H 0.6311 0.1346 -0.1243 0.077 Uiso 1 1 calc R U .
C67 C 0.5438(5) 0.1773(5) -0.1276(6) 0.079(4) Uani 1 1 d . . .
H67 H 0.5166 0.1842 -0.1421 0.094 Uiso 1 1 calc R U .
C68 C 0.5596(4) 0.1918(4) -0.0799(5) 0.070(3) Uani 1 1 d . . .
H68 H 0.5459 0.2104 -0.0555 0.083 Uiso 1 1 calc R U .
C69 C 0.6275(4) 0.1818(4) -0.0324(5) 0.068(3) Uani 1 1 d . . .
C70 C 0.6555(4) 0.1510(4) -0.0173(5) 0.063(3) Uani 1 1 d . . .
H70 H 0.6562 0.1240 -0.0345 0.076 Uiso 1 1 calc R U .
C71 C 0.6834(4) 0.1603(5) 0.0246(5) 0.073(3) Uani 1 1 d . . .
C72 C 0.6831(4) 0.2004(5) 0.0483(5) 0.075(3) Uani 1 1 d . . .
H72 H 0.7029 0.2066 0.0758 0.091 Uiso 1 1 calc R U .
C73 C 0.6543(5) 0.2314(5) 0.0323(6) 0.078(3) Uani 1 1 d . . .
C74 C 0.6260(4) 0.2217(4) -0.0081(5) 0.072(3) Uani 1 1 d . . .
H74 H 0.6056 0.2424 -0.0193 0.086 Uiso 1 1 calc R U .
C75 C 0.7216(6) 0.0929(8) 0.0211(8) 0.112(4) Uani 1 1 d . . .
H75 H 0.7098 0.0839 -0.0116 0.134 Uiso 1 1 calc R U .
C76 C 0.7356(6) 0.1256(8) 0.0902(7) 0.112(4) Uani 1 1 d . . .
H76 H 0.7373 0.1480 0.1155 0.134 Uiso 1 1 calc R U .
C77 C 0.7536(6) 0.0892(8) 0.0949(7) 0.112(4) Uani 1 1 d . . .
H77 H 0.7675 0.0785 0.1256 0.134 Uiso 1 1 calc R U .
C79 C 0.5770(10) 0.2592(8) -0.3979(11) 0.133(4) Uani 1 1 d . . .
C78 C 0.6548(9) 0.2757(8) 0.0588(10) 0.133(4) Uani 1 1 d . . .
H78A H 0.6622 0.2976 0.0325 0.199 Uiso 1 1 calc R U .
H78B H 0.6762 0.2759 0.0871 0.199 Uiso 1 1 calc R U .
H78C H 0.6265 0.2819 0.0735 0.199 Uiso 1 1 calc R U .
C62 C 0.7786(9) 0.3134(7) -0.0061(10) 0.133(4) Uani 1 1 d D . .
H62A H 0.7786 0.3367 -0.0320 0.199 Uiso 1 1 calc R U .
H62B H 0.8078 0.3087 0.0068 0.199 Uiso 1 1 calc R U .
H62C H 0.7599 0.3210 0.0235 0.199 Uiso 1 1 calc R U .
O31 O 0.7247(16) 0.0285(14) -0.1776(17) 0.046(13) Uani 0.1 1 d D U P
O30 O 0.6643(8) 0.0765(12) -0.1562(14) 0.019(7) Uani 0.1 1 d D U P
O32 O 0.713(2) 0.049(2) -0.0842(11) 0.08(2) Uiso 0.1 1 d D . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Ni1 O4 83.9(5) . .
O3 Ni1 O104 95.7(7) . .
O4 Ni1 O104 174.0(7) . .
O3 Ni1 O2 82.3(5) . .
O4 Ni1 O2 82.3(4) . .
O104 Ni1 O2 91.7(6) . .
O3 Ni1 O11 93.1(8) . .
O4 Ni1 O11 93.0(6) . .
O104 Ni1 O11 93.0(7) . .
O2 Ni1 O11 173.8(6) . .
O3 Ni1 O8 163.8(5) . .
O4 Ni1 O8 84.6(6) . .
O104 Ni1 O8 94.4(8) . .
O2 Ni1 O8 84.8(6) . .
O11 Ni1 O8 98.9(8) . .
N8 Ni2 O4 175.2(4) . .
N8 Ni2 O2 94.4(4) . .
O4 Ni2 O2 81.4(5) . .
N8 Ni2 O1 99.5(4) . .
O4 Ni2 O1 82.3(4) . .
O2 Ni2 O1 81.7(4) . .
N8 Ni2 N21 90.4(4) . .
O4 Ni2 N21 93.8(5) . .
O2 Ni2 N21 175.0(4) . .
O1 Ni2 N21 99.0(4) . .
N8 Ni2 O7 88.3(6) . .
O4 Ni2 O7 89.3(6) . .
O2 Ni2 O7 89.9(6) . .
O1 Ni2 O7 168.9(5) . .
N21 Ni2 O7 88.7(6) . .
N16 Ni3 N17 91.7(5) . .
N16 Ni3 O1 98.8(5) . .
N17 Ni3 O1 99.9(4) . .
N16 Ni3 O4 173.1(5) . .
N17 Ni3 O4 95.0(5) . .
O1 Ni3 O4 81.4(4) . .
N16 Ni3 O3 93.1(5) . .
N17 Ni3 O3 175.0(6) . .
O1 Ni3 O3 80.7(4) . .
O4 Ni3 O3 80.1(5) . .
N16 Ni3 O5 85.9(7) . .
N17 Ni3 O5 90.3(5) . .
O1 Ni3 O5 168.6(5) . .
O4 Ni3 O5 92.6(6) . .
O3 Ni3 O5 88.7(5) . .
O1 Ni4 N9 100.2(4) . .
O1 Ni4 O2 82.0(4) . .
N9 Ni4 O2 176.4(4) . .
O1 Ni4 O3 81.6(4) . .
N9 Ni4 O3 97.5(5) . .
O2 Ni4 O3 80.0(5) . .
O1 Ni4 N1 99.1(3) . .
N9 Ni4 N1 90.3(4) . .
O2 Ni4 N1 92.1(4) . .
O3 Ni4 N1 172.0(5) . .
O1 Ni4 O6 167.4(5) . .
N9 Ni4 O6 89.3(5) . .
O2 Ni4 O6 88.1(4) . .
O3 Ni4 O6 89.0(4) . .
N1 Ni4 O6 89.0(4) . .
N4 Ni5 O20 95.2(5) . .
N4 Ni5 O22 179.6(5) . .
O20 Ni5 O22 84.6(4) . .
N4 Ni5 N12 90.4(5) . .
O20 Ni5 N12 173.4(4) . .
O22 Ni5 N12 89.8(5) . .
N4 Ni5 O21 98.7(4) . .
O20 Ni5 O21 82.4(3) . .
O22 Ni5 O21 81.6(4) . .
N12 Ni5 O21 100.2(4) . .
N4 Ni5 O26 89.1(5) . .
O20 Ni5 O26 80.8(4) . .
O22 Ni5 O26 90.5(4) . .
N12 Ni5 O26 95.8(5) . .
O21 Ni5 O26 162.1(4) . .
N24 Ni6 O21 97.3(4) . .
N24 Ni6 O22 91.5(5) . .
O21 Ni6 O22 82.4(3) . .
N24 Ni6 O23 173.2(5) . .
O21 Ni6 O23 81.6(4) . .
O22 Ni6 O23 81.7(4) . .
N24 Ni6 N20 96.4(6) . .
O21 Ni6 N20 100.4(4) . .
O22 Ni6 N20 171.2(5) . .
O23 Ni6 N20 90.4(5) . .
N24 Ni6 O25 89.9(6) . .
O21 Ni6 O25 166.7(5) . .
O22 Ni6 O25 86.3(5) . .
O23 Ni6 O25 90.0(6) . .
N20 Ni6 O25 89.8(5) . .
N13 Ni7 O20 172.9(5) . .
N13 Ni7 O21 101.0(4) . .
O20 Ni7 O21 83.3(3) . .
N13 Ni7 O23 94.6(5) . .
O20 Ni7 O23 80.4(4) . .
O21 Ni7 O23 81.3(4) . .
N13 Ni7 N5 93.3(5) . .
O20 Ni7 N5 91.7(5) . .
O21 Ni7 N5 97.9(4) . .
O23 Ni7 N5 172.1(5) . .
N13 Ni7 O24 87.7(6) . .
O20 Ni7 O24 87.3(6) . .
O21 Ni7 O24 167.9(4) . .
O23 Ni7 O24 89.7(6) . .
N5 Ni7 O24 89.9(6) . .
O23 Ni8 O27 169.3(5) . .
O23 Ni8 O22 83.7(4) . .
O27 Ni8 O22 86.2(5) . .
O23 Ni8 O20 81.2(4) . .
O27 Ni8 O20 94.5(5) . .
O22 Ni8 O20 84.7(4) . .
O23 Ni8 O28 95.2(5) . .
O27 Ni8 O28 94.8(6) . .
O22 Ni8 O28 176.7(6) . .
O20 Ni8 O28 92.0(6) . .
O23 Ni8 O29 93.6(6) . .
O27 Ni8 O29 90.5(6) . .
O22 Ni8 O29 94.2(7) . .
O20 Ni8 O29 174.8(5) . .
O28 Ni8 O29 88.9(8) . .
O27 S1 O27 106.5(14) 7_645 .
O27 S1 O26 107.5(7) 7_645 .
O27 S1 O26 112.7(7) . .
O27 S1 O26 112.7(7) 7_645 7_645
O27 S1 O26 107.5(7) . 7_645
O26 S1 O26 109.8(11) . 7_645
O18 S2 O16 114.7(8) . .
O18 S2 O32 152(3) . .
O16 S2 O32 63(2) . .
O18 S2 O19 107.2(8) . .
O16 S2 O19 106.0(8) . .
O32 S2 O19 100(3) . .
O18 S2 O30 49.0(15) . .
O16 S2 O30 140.7(15) . .
O32 S2 O30 113(2) . .
O19 S2 O30 113.0(15) . .
O18 S2 O17 108.8(8) . .
O16 S2 O17 109.0(7) . .
O32 S2 O17 53(2) . .
O19 S2 O17 111.1(8) . .
O30 S2 O17 61.3(14) . .
O18 S2 O31 65.3(18) . .
O16 S2 O31 49.7(18) . .
O32 S2 O31 109(2) . .
O19 S2 O31 116(2) . .
O30 S2 O31 105.9(18) . .
O17 S2 O31 132(2) . .
O7 S3 O9 119.2(12) . .
O7 S3 O10 116.2(13) . .
O9 S3 O10 103.9(15) . .
O7 S3 O8 102.6(13) . .
O9 S3 O8 104.2(12) . .
O10 S3 O8 110.0(16) . .
O12 S4 O13 104(2) . .
O12 S4 O15 119.7(19) . .
O13 S4 O15 105.9(16) . .
O12 S4 O14 110(2) . .
O13 S4 O14 115.4(18) . .
O15 S4 O14 102(2) . .
Ni4 O1 Ni2 97.5(4) . .
Ni4 O1 Ni3 99.1(3) . .
Ni2 O1 Ni3 97.1(4) . .
Ni1 O2 Ni2 97.0(4) . .
Ni1 O2 Ni4 98.0(6) . .
Ni2 O2 Ni4 97.4(4) . .
Ni1 O3 Ni4 98.8(6) . .
Ni1 O3 Ni3 97.2(6) . .
Ni4 O3 Ni3 97.3(4) . .
Ni1 O4 Ni2 98.4(5) . .
Ni1 O4 Ni3 97.4(6) . .
Ni2 O4 Ni3 97.7(5) . .
S3 O7 Ni2 126.4(13) . .
S3 O8 Ni1 125.4(10) . .
C79 O11 Ni1 161.2(18) . .
O31 O16 S2 69.9(15) . .
O31 O16 O32 125(2) . .
S2 O16 O32 59.6(15) . .
O32 O17 S2 61.3(16) . .
O32 O17 O30 119.3(18) . .
S2 O17 O30 59.0(10) . .
O30 O18 S2 70.2(14) . .
O30 O18 O31 120(2) . .
S2 O18 O31 61.5(14) . .
Ni7 O20 Ni5 97.3(4) . .
Ni7 O20 Ni8 98.4(5) . .
Ni5 O20 Ni8 94.4(4) . .
Ni6 O21 Ni7 98.2(3) . .
Ni6 O21 Ni5 97.5(3) . .
Ni7 O21 Ni5 95.8(3) . .
Ni8 O22 Ni6 96.2(5) . .
Ni8 O22 Ni5 95.0(4) . .
Ni6 O22 Ni5 98.0(3) . .
Ni8 O23 Ni7 99.6(5) . .
Ni8 O23 Ni6 97.2(4) . .
Ni7 O23 Ni6 97.5(4) . .
S1 O26 Ni5 120.3(8) . .
S1 O27 Ni8 129.0(7) . .
C1 N1 C2 108.3(11) . .
C1 N1 Ni4 128.9(9) . .
C2 N1 Ni4 122.5(9) . .
C1 N2 C3 108.8(11) . .
C1 N2 C4 126.6(10) . .
C3 N2 C4 124.4(10) . .
C13 N3 C11 105.5(12) . .
C13 N3 C6 128.4(11) . .
C11 N3 C6 126.0(12) . .
C13 N4 C12 104.0(12) . .
C13 N4 Ni5 131.1(10) . .
C12 N4 Ni5 123.3(9) . .
C14 N5 C15 109.5(15) . .
C14 N5 Ni7 132.2(10) . .
C15 N5 Ni7 118.0(12) . .
C16 N6 C14 110.1(15) . .
C16 N6 C17 124.5(15) . .
C14 N6 C17 125.5(11) . .
C24 N7 C26 105.8(12) . .
C24 N7 C21 127.7(11) . .
C26 N7 C21 126.1(13) . .
C24 N8 C25 104.4(12) . .
C24 N8 Ni2 130.0(9) . .
C25 N8 Ni2 125.3(10) . .
C27 N9 C29 104.4(13) . .
C27 N9 Ni4 128.4(9) . .
C29 N9 Ni4 124.5(11) . .
C28 N10 C27 106.9(14) . .
C28 N10 C30 127.6(13) . .
C27 N10 C30 125.5(12) . .
C37 N11 C39 104.9(13) . .
C37 N11 C32 128.6(12) . .
C39 N11 C32 126.4(13) . .
C37 N12 C38 104.1(14) . .
C37 N12 Ni5 130.5(10) . .
C38 N12 Ni5 125.4(11) . .
C77 N13 C75 103.9(14) . .
C77 N13 Ni7 121.9(12) . .
C75 N13 Ni7 132.7(12) . .
C75 N14 C71 130.4(13) . .
C75 N14 C76 100.6(14) . .
C71 N14 C76 128.7(13) . .
C40 N15 C42 107.2(13) . .
C40 N15 C43 125.1(12) . .
C42 N15 C43 127.4(13) . .
C40 N16 C41 105.6(12) . .
C40 N16 Ni3 129.3(9) . .
C41 N16 Ni3 124.1(12) . .
C53 N17 C55 106.3(12) . .
C53 N17 Ni3 125.0(11) . .
C55 N17 Ni3 128.4(11) . .
C54 N18 C56 129.1(12) . .
C54 N18 C53 104.4(14) . .
C56 N18 C53 126.2(13) . .
C64 N19 C63 106.1(11) . .
C64 N19 C59 123.5(13) . .
C63 N19 C59 130.3(13) . .
C65 N20 C64 108.1(11) . .
C65 N20 Ni6 119.3(10) . .
C64 N20 Ni6 132.6(10) . .
C66 N21 C67 106.4(11) . .
C66 N21 Ni2 129.8(9) . .
C67 N21 Ni2 123.6(9) . .
C66 N22 C68 108.1(10) . .
C66 N22 C69 127.7(10) . .
C68 N22 C69 124.1(10) . .
C45 N23 C50 129.9(17) . .
C45 N23 C51 129.2(16) . .
C50 N23 C51 100.8(17) . .
C50 N24 C52 103.1(16) . .
C50 N24 Ni6 129.0(11) . .
C52 N24 Ni6 127.6(14) . .
N1 C1 N2 108.5(11) . .
N1 C2 C3 109.5(11) . .
N2 C3 C2 104.9(11) . .
C5 C4 C9 119.5(12) . .
C5 C4 N2 120.4(11) . .
C9 C4 N2 120.1(12) . .
C4 C5 C6 118.8(12) . .
C7 C6 C5 121.4(13) . .
C7 C6 N3 118.4(12) . .
C5 C6 N3 120.0(12) . .
C6 C7 C8 120.7(13) . .
C9 C8 C7 117.1(12) . .
C9 C8 C10 120.0(17) . .
C7 C8 C10 122.9(17) . .
C8 C9 C4 122.3(13) . .
C12 C11 N3 107.3(13) . .
C11 C12 N4 107.5(12) . .
N4 C13 N3 115.7(12) . .
N5 C14 N6 109.3(11) . .
N5 C15 C16 107.4(15) . .
N6 C16 C15 103.5(17) . .
C18 C17 C22 122.4(14) . .
C18 C17 N6 115.2(12) . .
C22 C17 N6 122.4(12) . .
C17 C18 C19 120.0(15) . .
C18 C19 C20 115.4(15) . .
C18 C19 C23 122.8(18) . .
C20 C19 C23 121.8(17) . .
C21 C20 C19 121.6(15) . .
C20 C21 C22 121.5(14) . .
C20 C21 N7 118.9(14) . .
C22 C21 N7 119.5(12) . .
C21 C22 C17 119.1(12) . .
N7 C24 N8 113.8(12) . .
C26 C25 N8 108.8(13) . .
C25 C26 N7 107.0(13) . .
N9 C27 N10 112.1(12) . .
N10 C28 C29 107.7(12) . .
C28 C29 N9 108.8(14) . .
C31 C30 C35 119.2(15) . .
C31 C30 N10 122.9(12) . .
C35 C30 N10 117.8(15) . .
C30 C31 C32 121.7(12) . .
N11 C32 C33 122.8(15) . .
N11 C32 C31 123.5(11) . .
C33 C32 C31 113.6(15) . .
C34 C33 C32 125.3(19) . .
C33 C34 C35 119.4(15) . .
C33 C34 C36 118.5(19) . .
C35 C34 C36 121.7(18) . .
C34 C35 C30 120.7(16) . .
N12 C37 N11 113.0(13) . .
C39 C38 N12 111.7(16) . .
C38 C39 N11 106.2(14) . .
N15 C40 N16 110.0(10) . .
C42 C41 N16 109.5(14) . .
C41 C42 N15 107.6(13) . .
C48 C43 C44 121(2) . .
C48 C43 N15 120.1(18) . .
C44 C43 N15 118.7(15) . .
C43 C44 C45 120.7(18) . .
N23 C45 C44 120.5(16) . .
N23 C45 C46 129(2) . .
C44 C45 C46 110.4(19) . .
C47 C46 C45 125(2) . .
C48 C47 C46 119.1(19) . .
C48 C47 C49 130(2) . .
C46 C47 C49 111(3) . .
C47 C48 C43 123(2) . .
N24 C50 N23 113.2(15) . .
C52 C51 N23 109.8(18) . .
C51 C52 N24 112(2) . .
N17 C53 N18 110.7(14) . .
C55 C54 N18 110.6(14) . .
C54 C55 N17 107.9(15) . .
N18 C56 C61 122.3(14) . .
N18 C56 C57 121.7(12) . .
C61 C56 C57 116.0(15) . .
C59 C57 C56 119.6(18) . .
C60 C58 C59 117.7(17) . .
C57 C59 N19 122.9(18) . .
C57 C59 C58 121(2) . .
N19 C59 C58 115.1(16) . .
C61 C60 C58 119.6(17) . .
C61 C60 C62 129(2) . .
C58 C60 C62 111(2) . .
C60 C61 C56 125.0(18) . .
N19 C63 C65 108.9(12) . .
N20 C64 N19 109.4(11) . .
N20 C65 C63 107.5(12) . .
N21 C66 N22 111.7(11) . .
N21 C67 C68 108.7(12) . .
N22 C68 C67 105.1(11) . .
C70 C69 C74 122.1(12) . .
C70 C69 N22 119.9(11) . .
C74 C69 N22 118.0(12) . .
C69 C70 C71 118.0(12) . .
C72 C71 C70 120.5(13) . .
C72 C71 N14 120.7(13) . .
C70 C71 N14 118.7(13) . .
C73 C72 C71 120.5(14) . .
C72 C73 C74 118.7(13) . .
C72 C73 C78 119.6(16) . .
C74 C73 C78 121.7(17) . .
C73 C74 C69 120.2(14) . .
N14 C75 N13 115.9(15) . .
C77 C76 N14 110.9(17) . .
C76 C77 N13 107.8(16) . .
O16 O31 S2 60.4(13) . .
O16 O31 O18 113.3(17) . .
S2 O31 O18 53.2(10) . .
O18 O30 S2 60.8(12) . .
O18 O30 O17 118.6(17) . .
S2 O30 O17 59.6(10) . .
O17 O32 S2 65.9(14) . .
O17 O32 O16 115(2) . .
S2 O32 O16 57.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.007(15) .
Ni1 O4 2.009(11) .
Ni1 O104 2.026(14) .
Ni1 O2 2.050(12) .
Ni1 O11 2.145(18) .
Ni1 O8 2.35(2) .
Ni2 N8 2.047(11) .
Ni2 O4 2.048(12) .
Ni2 O2 2.050(9) .
Ni2 O1 2.072(9) .
Ni2 N21 2.090(11) .
Ni2 O7 2.219(19) .
Ni3 N16 2.041(14) .
Ni3 N17 2.072(12) .
Ni3 O1 2.077(8) .
Ni3 O4 2.081(14) .
Ni3 O3 2.091(10) .
Ni3 O5 2.171(13) .
Ni4 O1 2.042(8) .
Ni4 N9 2.055(13) .
Ni4 O2 2.068(12) .
Ni4 O3 2.087(11) .
Ni4 N1 2.108(11) .
Ni4 O6 2.190(9) .
Ni5 N4 2.058(12) .
Ni5 O20 2.062(10) .
Ni5 O22 2.066(10) .
Ni5 N12 2.086(13) .
Ni5 O21 2.087(8) .
Ni5 O26 2.225(12) .
Ni6 N24 2.038(15) .
Ni6 O21 2.057(8) .
Ni6 O22 2.063(10) .
Ni6 O23 2.075(11) .
Ni6 N20 2.074(12) .
Ni6 O25 2.146(13) .
Ni7 N13 2.009(13) .
Ni7 O20 2.045(9) .
Ni7 O21 2.068(8) .
Ni7 O23 2.074(11) .
Ni7 N5 2.088(14) .
Ni7 O24 2.146(13) .
Ni8 O23 2.008(10) .
Ni8 O27 2.023(11) .
Ni8 O22 2.050(11) .
Ni8 O20 2.074(11) .
Ni8 O28 2.080(14) .
Ni8 O29 2.117(15) .
S1 O27 1.436(13) 7_645
S1 O27 1.436(13) .
S1 O26 1.517(12) .
S1 O26 1.517(12) 7_645
S2 O18 1.423(15) .
S2 O16 1.446(14) .
S2 O32 1.48(2) .
S2 O19 1.491(11) .
S2 O30 1.53(2) .
S2 O17 1.543(10) .
S2 O31 1.56(2) .
S3 O7 1.456(18) .
S3 O9 1.52(2) .
S3 O10 1.59(3) .
S3 O8 1.62(2) .
S4 O12 1.30(3) .
S4 O13 1.51(3) .
S4 O15 1.53(2) .
S4 O14 1.57(3) .
O11 C79 1.23(3) .
O16 O31 1.27(5) .
O16 O32 1.53(5) .
O17 O32 1.35(5) .
O17 O30 1.57(3) .
O18 O30 1.23(4) .
O18 O31 1.61(4) .
N1 C1 1.322(16) .
N1 C2 1.352(17) .
N2 C1 1.372(17) .
N2 C3 1.372(16) .
N2 C4 1.411(17) .
N3 C13 1.332(17) .
N3 C11 1.376(19) .
N3 C6 1.414(18) .
N4 C13 1.270(17) .
N4 C12 1.44(2) .
N5 C14 1.305(18) .
N5 C15 1.35(2) .
N6 C16 1.36(2) .
N6 C14 1.37(2) .
N6 C17 1.471(19) .
N7 C24 1.315(18) .
N7 C26 1.390(17) .
N7 C21 1.426(18) .
N8 C24 1.323(17) .
N8 C25 1.389(19) .
N9 C27 1.318(19) .
N9 C29 1.420(18) .
N10 C28 1.35(2) .
N10 C27 1.375(18) .
N10 C30 1.41(2) .
N11 C37 1.37(2) .
N11 C39 1.38(2) .
N11 C32 1.38(2) .
N12 C37 1.29(2) .
N12 C38 1.37(2) .
N13 C77 1.34(2) .
N13 C75 1.35(2) .
N14 C75 1.25(2) .
N14 C71 1.408(19) .
N14 C76 1.44(2) .
N15 C40 1.332(16) .
N15 C42 1.382(18) .
N15 C43 1.43(3) .
N16 C40 1.338(17) .
N16 C41 1.386(17) .
N17 C53 1.30(2) .
N17 C55 1.38(2) .
N18 C54 1.33(2) .
N18 C56 1.371(19) .
N18 C53 1.386(18) .
N19 C64 1.361(17) .
N19 C63 1.362(17) .
N19 C59 1.42(2) .
N20 C65 1.345(17) .
N20 C64 1.353(17) .
N21 C66 1.292(16) .
N21 C67 1.350(17) .
N22 C66 1.324(16) .
N22 C68 1.341(16) .
N22 C69 1.436(16) .
N23 C45 1.28(3) .
N23 C50 1.39(2) .
N23 C51 1.48(3) .
N24 C50 1.33(2) .
N24 C52 1.43(2) .
C2 C3 1.38(2) .
C4 C5 1.390(18) .
C4 C9 1.388(19) .
C5 C6 1.397(18) .
C6 C7 1.36(2) .
C7 C8 1.41(2) .
C8 C9 1.39(2) .
C8 C10 1.47(3) .
C11 C12 1.36(2) .
C15 C16 1.45(3) .
C17 C18 1.37(2) .
C17 C22 1.379(18) .
C18 C19 1.43(2) .
C19 C20 1.45(3) .
C19 C23 1.48(2) .
C20 C21 1.35(2) .
C21 C22 1.361(19) .
C25 C26 1.35(3) .
C28 C29 1.37(3) .
C30 C31 1.37(2) .
C30 C35 1.39(2) .
C31 C32 1.41(2) .
C32 C33 1.41(2) .
C33 C34 1.32(3) .
C34 C35 1.34(3) .
C34 C36 1.56(2) .
C38 C39 1.33(2) .
C41 C42 1.31(2) .
C43 C48 1.36(2) .
C43 C44 1.38(3) .
C44 C45 1.46(3) .
C45 C46 1.47(2) .
C46 C47 1.36(3) .
C47 C48 1.28(4) .
C47 C49 1.59(3) .
C51 C52 1.22(3) .
C54 C55 1.32(2) .
C56 C61 1.39(2) .
C56 C57 1.44(3) .
C57 C59 1.32(3) .
C58 C60 1.38(3) .
C58 C59 1.45(3) .
C60 C61 1.31(3) .
C60 C62 1.41(2) .
C63 C65 1.368(18) .
C67 C68 1.38(2) .
C69 C70 1.355(19) .
C69 C74 1.389(19) .
C70 C71 1.403(18) .
C71 C72 1.39(2) .
C72 C73 1.38(2) .
C73 C74 1.39(2) .
C73 C78 1.54(3) .
C76 C77 1.28(3) .
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 -0.034 0.046 0.171 8556 1851 ' '
