#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506358.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_4506358
loop_
_publ_author_name
'Xiong, Kecai'
'Jiang, Feilong'
'Gai, Yanli'
'He, Zhangzhen'
'Yuan, Daqiang'
'Chen, Lian'
'Su, Kongzhao'
'Hong, Maochun'
_publ_section_title
;
 Self-Assembly of Thiacalix[4]arene-Supported Nickel(II)/Cobalt(II)
 Complexes Sustained by in Situ Generated 5-Methyltetrazolate Ligand
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3335
_journal_paper_doi               10.1021/cg300483c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C217 H190 N46 Ni12 O25 S12'
_chemical_formula_weight         4931.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.243(3)
_cell_length_b                   22.585(2)
_cell_length_c                   35.586(3)
_cell_measurement_reflns_used    32637
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.0787
_cell_volume                     23288(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            102899
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             10124
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;

SQUEEZE removed two disordered DMF and two disordered Py molecules
per formula unit. This valueis calculated based upon 
volume/count_electrons analysis and TG-MS analysis.
See ref: a) Y. F. Bi, X. T. Wang, W. P. Liao, X. F. Wang, X. W. Wang,
 H. J. Zhang and S. Gao, J. Am. Chem. Soc. 2009, 131, 11650; 
b)Y. F. Bi, S. C. Du and W. P. Liao, Chem. Commun., 2011, 47, 4724.
;
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         26377
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1078P)²+42.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                23170
_reflns_number_total             26377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300483c_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.476234(13) 0.712594(15) 0.143749(10) 0.02462(9) Uani 1 1 d . . .
Ni2 Ni 0.524750(13) 0.784572(15) 0.065829(10) 0.02699(9) Uani 1 1 d . . .
Ni3 Ni 0.625227(13) 0.788939(16) 0.106518(10) 0.02725(9) Uani 1 1 d . . .
Ni4 Ni 0.596914(13) 0.711455(15) 0.191520(10) 0.02490(9) Uani 1 1 d . . .
Ni5 Ni 0.581145(13) 0.845016(15) 0.229342(10) 0.02618(9) Uani 1 1 d . . .
Ni6 Ni 0.539203(13) 0.845689(15) 0.317824(10) 0.02639(9) Uani 1 1 d . . .
S1 S 0.44768(2) 0.61720(3) 0.127988(19) 0.02722(14) Uani 1 1 d . . .
S2 S 0.50913(3) 0.72929(3) 0.006436(19) 0.02988(15) Uani 1 1 d . . .
S3 S 0.68469(3) 0.73919(3) 0.07705(2) 0.03134(16) Uani 1 1 d . . .
S4 S 0.62852(2) 0.61557(3) 0.19692(2) 0.02825(15) Uani 1 1 d . . .
S5 S 0.62141(3) 0.93250(3) 0.21630(2) 0.03392(17) Uani 1 1 d . . .
S6 S 0.55738(3) 0.93243(3) 0.35396(2) 0.03397(17) Uani 1 1 d . . .
O1 O 0.53897(7) 0.67151(8) 0.16176(5) 0.0255(4) Uani 1 1 d . . .
O2 O 0.48988(7) 0.71570(8) 0.08802(5) 0.0270(4) Uani 1 1 d . . .
O3 O 0.58337(7) 0.73516(9) 0.07131(5) 0.0275(4) Uani 1 1 d . . .
O4 O 0.63252(7) 0.71930(8) 0.14498(6) 0.0278(4) Uani 1 1 d . . .
O5 O 0.52264(7) 0.89099(9) 0.20204(6) 0.0290(4) Uani 1 1 d . . .
O6 O 0.57647(7) 0.88316(9) 0.27998(6) 0.0295(4) Uani 1 1 d . . .
O7 O 0.50232(7) 0.79682(8) 0.15065(6) 0.0270(4) Uani 1 1 d . . .
O8 O 0.55969(7) 0.81327(8) 0.11772(5) 0.0269(4) Uani 1 1 d . . .
O9 O 0.57582(7) 0.79722(8) 0.17913(5) 0.0266(4) Uani 1 1 d . . .
O11 O 0.6931(4) 0.5210(8) 0.2854(6) 0.410(11) Uiso 1 1 d D . .
O12 O 0.7440(4) 0.3977(5) 0.5002(3) 0.131(4) Uiso 0.50 1 d PD . .
N1 N 0.37535(11) 0.73700(15) 0.10972(9) 0.0466(7) Uani 1 1 d . . .
N2 N 0.41390(9) 0.75383(11) 0.13105(7) 0.0308(5) Uani 1 1 d . . .
N3 N 0.40688(9) 0.80411(11) 0.14819(7) 0.0309(5) Uani 1 1 d . . .
N4 N 0.36393(10) 0.82172(14) 0.13859(9) 0.0445(7) Uani 1 1 d . . .
N5 N 0.46764(10) 0.83781(12) 0.05818(7) 0.0369(6) Uani 1 1 d . . .
N6 N 0.56590(11) 0.84804(12) 0.04343(8) 0.0410(7) Uani 1 1 d . . .
N7 N 0.61192(10) 0.84932(12) 0.06259(8) 0.0371(6) Uani 1 1 d . . .
N8 N 0.63621(13) 0.88639(16) 0.04640(10) 0.0552(8) Uani 1 1 d . . .
N9 N 0.60864(14) 0.91284(18) 0.01703(11) 0.0621(10) Uani 1 1 d . . .
N10 N 0.66898(9) 0.84491(11) 0.14041(7) 0.0324(5) Uani 1 1 d . . .
N11 N 0.64510(9) 0.80136(11) 0.24329(7) 0.0299(5) Uani 1 1 d . . .
N12 N 0.64983(9) 0.74914(11) 0.22604(7) 0.0303(5) Uani 1 1 d . . .
N13 N 0.69095(10) 0.72729(14) 0.23592(8) 0.0418(6) Uani 1 1 d . . .
N14 N 0.71495(10) 0.76569(16) 0.26031(9) 0.0479(7) Uani 1 1 d . . .
N15 N 0.56242(8) 0.71519(10) 0.24189(7) 0.0252(5) Uani 1 1 d . . .
N16 N 0.55408(8) 0.77087(10) 0.25185(6) 0.0244(4) Uani 1 1 d . . .
N17 N 0.53960(8) 0.77101(10) 0.28473(6) 0.0245(4) Uani 1 1 d . . .
N18 N 0.53842(8) 0.71555(10) 0.29787(7) 0.0257(5) Uani 1 1 d . . .
N20 N 0.6827(2) 0.6001(5) 0.3181(3) 0.169(3) Uiso 1 1 d D . .
N21 N 0.7647(4) 0.4790(4) 0.4640(2) 0.092(3) Uiso 0.50 1 d PD . .
N22 N 0.5000 1.1169(4) 0.2500 0.107(3) Uiso 1 2 d S . .
C1 C 0.53879(10) 0.61298(12) 0.16080(7) 0.0257(5) Uani 1 1 d . . .
C2 C 0.57808(10) 0.57855(13) 0.17502(8) 0.0290(6) Uani 1 1 d . . .
C3 C 0.57790(12) 0.51719(13) 0.17388(9) 0.0351(6) Uani 1 1 d . . .
H3 H 0.6050 0.4962 0.1838 0.042 Uiso 1 1 calc R . .
C4 C 0.53886(13) 0.48568(14) 0.15856(10) 0.0398(7) Uani 1 1 d . . .
C5 C 0.49975(12) 0.51809(13) 0.14536(9) 0.0345(6) Uani 1 1 d . . .
H5 H 0.4723 0.4978 0.1355 0.041 Uiso 1 1 calc R . .
C6 C 0.49965(10) 0.57970(12) 0.14626(8) 0.0280(6) Uani 1 1 d . . .
C7 C 0.53879(16) 0.41975(16) 0.15608(13) 0.0541(10) Uani 1 1 d . . .
C8 C 0.5672(2) 0.3853(2) 0.18112(18) 0.0870(19) Uani 1 1 d . . .
H8 H 0.5872 0.4038 0.2009 0.104 Uiso 1 1 calc R . .
C9 C 0.5673(3) 0.3247(3) 0.1781(2) 0.101(2) Uani 1 1 d U . .
H9 H 0.5888 0.3023 0.1948 0.122 Uiso 1 1 calc R . .
C10 C 0.5377(3) 0.2967(3) 0.1523(2) 0.101(2) Uani 1 1 d U . .
H10 H 0.5353 0.2548 0.1525 0.121 Uiso 1 1 calc R . .
C11 C 0.5112(3) 0.3292(3) 0.1257(2) 0.116(2) Uani 1 1 d U . .
H11 H 0.4920 0.3096 0.1059 0.139 Uiso 1 1 calc R . .
C12 C 0.5117(2) 0.3907(2) 0.1271(2) 0.0954(19) Uani 1 1 d U . .
H12 H 0.4933 0.4128 0.1079 0.115 Uiso 1 1 calc R . .
C13 C 0.47662(10) 0.67090(13) 0.06578(8) 0.0270(5) Uani 1 1 d . . .
C14 C 0.45423(10) 0.62082(13) 0.07900(8) 0.0278(5) Uani 1 1 d . . .
C15 C 0.43803(11) 0.57405(13) 0.05546(9) 0.0318(6) Uani 1 1 d . . .
H15 H 0.4223 0.5422 0.0655 0.038 Uiso 1 1 calc R . .
C16 C 0.44453(11) 0.57323(14) 0.01722(9) 0.0338(6) Uani 1 1 d . . .
C17 C 0.46731(11) 0.62149(14) 0.00379(8) 0.0329(6) Uani 1 1 d . . .
H17 H 0.4723 0.6220 -0.0220 0.039 Uiso 1 1 calc R . .
C18 C 0.48289(10) 0.66884(13) 0.02700(8) 0.0297(6) Uani 1 1 d . . .
C19 C 0.42823(11) 0.52378(14) -0.00834(9) 0.0340(6) Uani 1 1 d . . .
C20 C 0.38724(14) 0.49416(17) -0.00482(10) 0.0463(8) Uani 1 1 d . . .
H20 H 0.3699 0.5051 0.0148 0.056 Uiso 1 1 calc R . .
C21 C 0.37148(15) 0.44898(17) -0.02958(12) 0.0507(9) Uani 1 1 d . . .
H21 H 0.3434 0.4294 -0.0268 0.061 Uiso 1 1 calc R . .
C22 C 0.39624(15) 0.43206(16) -0.05827(11) 0.0486(9) Uani 1 1 d . . .
H22 H 0.3851 0.4014 -0.0754 0.058 Uiso 1 1 calc R . .
C23 C 0.43736(14) 0.46023(16) -0.06180(10) 0.0443(8) Uani 1 1 d . . .
H23 H 0.4548 0.4486 -0.0812 0.053 Uiso 1 1 calc R . .
C24 C 0.45334(12) 0.50527(15) -0.03721(9) 0.0393(7) Uani 1 1 d . . .
H24 H 0.4818 0.5240 -0.0399 0.047 Uiso 1 1 calc R . .
C25 C 0.59839(11) 0.71900(12) 0.03958(8) 0.0287(6) Uani 1 1 d . . .
C26 C 0.56766(11) 0.70703(13) 0.00681(8) 0.0311(6) Uani 1 1 d . . .
C27 C 0.58323(12) 0.68419(15) -0.02550(9) 0.0357(7) Uani 1 1 d . . .
H27 H 0.5616 0.6749 -0.0471 0.043 Uiso 1 1 calc R . .
C28 C 0.63024(12) 0.67486(15) -0.02652(9) 0.0380(7) Uani 1 1 d . . .
C29 C 0.66141(11) 0.69195(14) 0.00466(9) 0.0351(7) Uani 1 1 d . . .
H29 H 0.6936 0.6883 0.0038 0.042 Uiso 1 1 calc R . .
C30 C 0.64579(11) 0.71440(13) 0.03724(9) 0.0319(6) Uani 1 1 d . . .
C31 C 0.64638(13) 0.64860(18) -0.06080(10) 0.0442(8) Uani 1 1 d . . .
C32 C 0.61966(16) 0.6062(3) -0.08173(13) 0.0686(14) Uani 1 1 d . . .
H32 H 0.5912 0.5943 -0.0739 0.082 Uiso 1 1 calc R . .
C33 C 0.63367(19) 0.5805(3) -0.11417(16) 0.093(2) Uani 1 1 d . . .
H33 H 0.6154 0.5510 -0.1280 0.112 Uiso 1 1 calc R . .
C34 C 0.67446(18) 0.5990(3) -0.12564(14) 0.0862(19) Uani 1 1 d . . .
H34 H 0.6834 0.5836 -0.1484 0.103 Uiso 1 1 calc R . .
C35 C 0.70202(16) 0.6387(2) -0.10499(12) 0.0652(12) Uani 1 1 d . . .
H35 H 0.7309 0.6492 -0.1126 0.078 Uiso 1 1 calc R . .
C36 C 0.68823(15) 0.66454(19) -0.07256(11) 0.0519(9) Uani 1 1 d . . .
H36 H 0.7075 0.6930 -0.0585 0.062 Uiso 1 1 calc R . .
C37 C 0.65905(10) 0.67478(13) 0.13743(8) 0.0271(5) Uani 1 1 d . . .
C38 C 0.68614(10) 0.67637(13) 0.10715(8) 0.0298(6) Uani 1 1 d . . .
C39 C 0.71410(11) 0.62927(15) 0.10002(9) 0.0353(7) Uani 1 1 d . . .
H39 H 0.7320 0.6323 0.0797 0.042 Uiso 1 1 calc R . .
C40 C 0.71678(11) 0.57824(15) 0.12137(9) 0.0375(7) Uani 1 1 d . . .
C41 C 0.69059(11) 0.57538(14) 0.15151(9) 0.0345(6) Uani 1 1 d . . .
H41 H 0.6921 0.5410 0.1670 0.041 Uiso 1 1 calc R . .
C42 C 0.66238(10) 0.62224(13) 0.15890(8) 0.0303(6) Uani 1 1 d . . .
C43 C 0.74696(13) 0.52865(17) 0.11169(11) 0.0465(9) Uani 1 1 d . . .
C44 C 0.7500(2) 0.5162(2) 0.07338(13) 0.0751(16) Uani 1 1 d . . .
H44 H 0.7315 0.5373 0.0538 0.090 Uiso 1 1 calc R . .
C45 C 0.7806(2) 0.4722(3) 0.06427(15) 0.096(2) Uani 1 1 d . . .
H45 H 0.7842 0.4650 0.0385 0.115 Uiso 1 1 calc R . .
C46 C 0.8052(2) 0.4398(2) 0.09229(16) 0.0836(18) Uani 1 1 d . . .
H46 H 0.8255 0.4097 0.0860 0.100 Uiso 1 1 calc R . .
C47 C 0.80080(18) 0.4500(2) 0.12847(14) 0.0687(14) Uani 1 1 d . . .
H47 H 0.8179 0.4266 0.1476 0.082 Uiso 1 1 calc R . .
C48 C 0.77152(14) 0.49446(18) 0.13904(12) 0.0526(10) Uani 1 1 d . . .
H48 H 0.7688 0.5008 0.1650 0.063 Uiso 1 1 calc R . .
C49 C 0.53194(11) 0.93747(12) 0.18123(8) 0.0321(6) Uani 1 1 d . . .
C50 C 0.49851(12) 0.96416(13) 0.15435(9) 0.0354(7) Uani 1 1 d . . .
C51 C 0.50753(14) 1.01306(14) 0.13294(10) 0.0417(8) Uani 1 1 d . . .
H51 H 0.4835 1.0298 0.1156 0.050 Uiso 1 1 calc R . .
C52 C 0.55176(15) 1.03789(15) 0.13667(11) 0.0468(9) Uani 1 1 d . . .
C53 C 0.58591(14) 1.01224(14) 0.16236(10) 0.0422(8) Uani 1 1 d . . .
H53 H 0.6163 1.0279 0.1651 0.051 Uiso 1 1 calc R . .
C54 C 0.57607(12) 0.96354(13) 0.18433(9) 0.0353(7) Uani 1 1 d . . .
C55 C 0.56162(18) 1.08968(17) 0.11293(12) 0.0578(11) Uani 1 1 d . . .
C56 C 0.5292(3) 1.1345(2) 0.10488(15) 0.0850(18) Uani 1 1 d . . .
H56 H 0.5006 1.1325 0.1147 0.102 Uiso 1 1 calc R . .
C57 C 0.5387(3) 1.1826(2) 0.08230(17) 0.100(2) Uani 1 1 d . . .
H57 H 0.5168 1.2137 0.0775 0.120 Uiso 1 1 calc R . .
C58 C 0.5787(3) 1.1851(3) 0.06729(18) 0.096(2) Uani 1 1 d . . .
H58 H 0.5844 1.2165 0.0508 0.115 Uiso 1 1 calc R . .
C59 C 0.6093(3) 1.1440(4) 0.0758(2) 0.124(3) Uani 1 1 d U . .
H59 H 0.6380 1.1477 0.0663 0.148 Uiso 1 1 calc R . .
C60 C 0.6026(3) 1.0943(3) 0.0982(2) 0.106(2) Uani 1 1 d U . .
H60 H 0.6257 1.0647 0.1031 0.127 Uiso 1 1 calc R . .
C61 C 0.59134(11) 0.93792(13) 0.28598(9) 0.0326(6) Uani 1 1 d . . .
C62 C 0.61462(12) 0.96858(14) 0.25969(9) 0.0372(7) Uani 1 1 d . . .
C63 C 0.63309(14) 1.02478(16) 0.26728(11) 0.0477(9) Uani 1 1 d . . .
H63 H 0.6492 1.0436 0.2491 0.057 Uiso 1 1 calc R . .
C64 C 0.62827(16) 1.05375(17) 0.30103(12) 0.0533(10) Uani 1 1 d . . .
C65 C 0.60377(14) 1.02478(16) 0.32687(11) 0.0486(9) Uani 1 1 d . . .
H65 H 0.5994 1.0439 0.3499 0.058 Uiso 1 1 calc R . .
C66 C 0.58583(12) 0.96877(14) 0.31929(9) 0.0380(7) Uani 1 1 d . . .
C67 C 0.6505(2) 1.11236(19) 0.31078(14) 0.0691(14) Uani 1 1 d . . .
C68 C 0.69368(17) 1.12605(19) 0.29959(14) 0.0610(11) Uani 1 1 d . . .
H68 H 0.7083 1.0984 0.2850 0.073 Uiso 1 1 calc R . .
C69 C 0.71527(19) 1.1803(2) 0.30991(16) 0.0711(13) Uani 1 1 d . . .
H69 H 0.7441 1.1897 0.3019 0.085 Uiso 1 1 calc R . .
C70 C 0.6947(3) 1.2190(3) 0.3313(2) 0.102(2) Uani 1 1 d . . .
H70 H 0.7082 1.2567 0.3373 0.123 Uiso 1 1 calc R . .
C71 C 0.6559(3) 1.2041(3) 0.3439(2) 0.107(3) Uani 1 1 d . . .
H71 H 0.6424 1.2307 0.3599 0.129 Uiso 1 1 calc R . .
C72 C 0.6344(3) 1.1504(3) 0.3342(2) 0.109(3) Uani 1 1 d . . .
H72 H 0.6072 1.1405 0.3447 0.130 Uiso 1 1 calc R . .
C73 C 0.54593(10) 0.80286(12) 0.14956(8) 0.0256(5) Uani 1 1 d . . .
C74 C 0.34462(14) 0.78032(19) 0.11456(13) 0.0535(10) Uani 1 1 d . . .
C75 C 0.29614(19) 0.7798(3) 0.0966(2) 0.099(2) Uani 1 1 d . . .
H75A H 0.2780 0.8067 0.1104 0.148 Uiso 1 1 calc R . .
H75B H 0.2837 0.7396 0.0973 0.148 Uiso 1 1 calc R . .
H75C H 0.2945 0.7929 0.0702 0.148 Uiso 1 1 calc R . .
C76 C 0.47208(16) 0.89655(16) 0.06257(11) 0.0496(10) Uani 1 1 d . . .
H76 H 0.5007 0.9119 0.0743 0.060 Uiso 1 1 calc R . .
C77 C 0.4369(2) 0.9357(2) 0.05080(13) 0.0665(14) Uani 1 1 d . . .
H77 H 0.4411 0.9771 0.0543 0.080 Uiso 1 1 calc R . .
C78 C 0.3948(2) 0.9127(3) 0.03357(13) 0.0820(19) Uani 1 1 d . . .
H78 H 0.3701 0.9384 0.0243 0.098 Uiso 1 1 calc R . .
C79 C 0.38955(19) 0.8522(3) 0.03026(16) 0.0784(16) Uani 1 1 d . . .
H79 H 0.3610 0.8354 0.0194 0.094 Uiso 1 1 calc R . .
C80 C 0.42659(14) 0.8166(2) 0.04303(12) 0.0548(10) Uani 1 1 d . . .
H80 H 0.4228 0.7749 0.0410 0.066 Uiso 1 1 calc R . .
C81 C 0.56692(15) 0.88801(18) 0.01652(11) 0.0497(9) Uani 1 1 d . . .
C82 C 0.52652(17) 0.9037(2) -0.01146(12) 0.0625(12) Uani 1 1 d . . .
H82A H 0.5043 0.8710 -0.0137 0.094 Uiso 1 1 calc R . .
H82B H 0.5367 0.9111 -0.0362 0.094 Uiso 1 1 calc R . .
H82C H 0.5119 0.9395 -0.0030 0.094 Uiso 1 1 calc R . .
C83 C 0.66898(12) 0.90351(15) 0.13532(10) 0.0391(7) Uani 1 1 d . . .
H83 H 0.6460 0.9202 0.1170 0.047 Uiso 1 1 calc R . .
C84 C 0.70043(14) 0.94076(16) 0.15520(11) 0.0472(9) Uani 1 1 d . . .
H84 H 0.6993 0.9822 0.1505 0.057 Uiso 1 1 calc R . .
C85 C 0.73415(13) 0.91697(19) 0.18246(11) 0.0505(10) Uani 1 1 d . . .
H85 H 0.7563 0.9417 0.1968 0.061 Uiso 1 1 calc R . .
C86 C 0.73450(12) 0.85667(19) 0.18809(11) 0.0471(8) Uani 1 1 d . . .
H86 H 0.7570 0.8389 0.2064 0.056 Uiso 1 1 calc R . .
C87 C 0.70136(11) 0.82213(16) 0.16649(9) 0.0371(7) Uani 1 1 d . . .
H87 H 0.7018 0.7805 0.1705 0.045 Uiso 1 1 calc R . .
C88 C 0.68612(12) 0.81073(17) 0.26416(9) 0.0403(7) Uani 1 1 d . . .
C89 C 0.69892(14) 0.86309(19) 0.28786(12) 0.0523(9) Uani 1 1 d . . .
H89A H 0.7234 0.8524 0.3084 0.078 Uiso 1 1 calc R . .
H89B H 0.6719 0.8773 0.2987 0.078 Uiso 1 1 calc R . .
H89C H 0.7100 0.8944 0.2723 0.078 Uiso 1 1 calc R . .
C90 C 0.55313(10) 0.68193(13) 0.27108(7) 0.0263(5) Uani 1 1 d . . .
C91 C 0.55803(12) 0.61663(14) 0.27292(8) 0.0345(7) Uani 1 1 d . . .
H91A H 0.5883 0.6063 0.2868 0.052 Uiso 1 1 calc R . .
H91B H 0.5554 0.6005 0.2471 0.052 Uiso 1 1 calc R . .
H91C H 0.5336 0.5999 0.2861 0.052 Uiso 1 1 calc R . .
C95 C 0.6796(3) 0.6628(4) 0.3237(3) 0.134(3) Uiso 1 1 d D . .
C96 C 0.6758(7) 0.5566(9) 0.3505(6) 0.297(10) Uiso 1 1 d D . .
C97 C 0.6917(4) 0.5773(8) 0.2857(5) 0.241(8) Uiso 1 1 d D . .
C98 C 0.7199(5) 0.4999(7) 0.4548(4) 0.111(5) Uiso 0.50 1 d PD . .
C99 C 0.7991(4) 0.5138(5) 0.4483(3) 0.076(3) Uiso 0.50 1 d PD . .
C100 C 0.7729(5) 0.4309(5) 0.4853(3) 0.110(5) Uiso 0.50 1 d PD . .
C101 C 0.5000 1.0530(5) 0.2500 0.101(3) Uiso 1 2 d S . .
C102 C 0.4984(7) 1.1411(9) 0.2114(6) 0.067(5) Uiso 0.25 1 d P . .
O10A O 0.9196(3) 0.5754(3) 0.0905(2) 0.0630(18) Uiso 0.578(13) 1 d P A 1
N19A N 0.8711(3) 0.6497(4) 0.0692(3) 0.066(2) Uiso 0.578(13) 1 d P A 1
C92A C 0.9083(5) 0.6910(6) 0.0768(5) 0.105(4) Uiso 0.578(13) 1 d P A 1
C93A C 0.8261(5) 0.6703(7) 0.0500(4) 0.107(4) Uiso 0.578(13) 1 d P A 1
C94A C 0.8807(3) 0.5917(4) 0.0758(3) 0.055(2) Uiso 0.578(13) 1 d P A 1
O10B O 0.9062(3) 0.5655(3) 0.0827(2) 0.045(2) Uiso 0.422(13) 1 d P A 2
N19B N 0.8542(4) 0.6349(4) 0.0556(3) 0.056(3) Uiso 0.422(13) 1 d P A 2
C92B C 0.8884(6) 0.6845(7) 0.0579(5) 0.080(4) Uiso 0.422(13) 1 d P A 2
C93B C 0.8094(5) 0.6441(7) 0.0322(4) 0.080(4) Uiso 0.422(13) 1 d P A 2
C94B C 0.8660(4) 0.5791(5) 0.0663(4) 0.054(3) Uiso 0.422(13) 1 d P A 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 O7 84.84(9) . .
N2 Ni1 O2 93.10(9) . .
O7 Ni1 O2 88.09(8) . .
N2 Ni1 O1 174.87(9) . .
O7 Ni1 O1 94.50(8) . .
O2 Ni1 O1 91.96(8) . .
N2 Ni1 N18 84.98(9) . 2_655
O7 Ni1 N18 88.59(8) . 2_655
O2 Ni1 N18 176.30(8) . 2_655
O1 Ni1 N18 89.92(8) . 2_655
N2 Ni1 S1 95.02(8) . .
O7 Ni1 S1 172.96(6) . .
O2 Ni1 S1 84.89(6) . .
O1 Ni1 S1 86.26(6) . .
N18 Ni1 S1 98.41(6) 2_655 .
O3 Ni2 N5 176.43(10) . .
O3 Ni2 O2 90.19(8) . .
N5 Ni2 O2 93.26(10) . .
O3 Ni2 O8 77.29(8) . .
N5 Ni2 O8 103.20(10) . .
O2 Ni2 O8 95.91(8) . .
O3 Ni2 N6 83.80(10) . .
N5 Ni2 N6 92.73(11) . .
O2 Ni2 N6 173.95(10) . .
O8 Ni2 N6 83.49(10) . .
O3 Ni2 S2 81.91(6) . .
N5 Ni2 S2 97.54(8) . .
O2 Ni2 S2 84.38(6) . .
O8 Ni2 S2 159.20(6) . .
N6 Ni2 S2 94.03(8) . .
O3 Ni3 N10 177.63(9) . .
O3 Ni3 N7 83.80(10) . .
N10 Ni3 N7 94.37(11) . .
O3 Ni3 O4 87.33(8) . .
N10 Ni3 O4 94.48(9) . .
N7 Ni3 O4 171.12(10) . .
O3 Ni3 O8 77.44(8) . .
N10 Ni3 O8 103.89(9) . .
N7 Ni3 O8 83.50(9) . .
O4 Ni3 O8 95.10(8) . .
O3 Ni3 S3 82.17(6) . .
N10 Ni3 S3 96.44(7) . .
N7 Ni3 S3 92.95(7) . .
O4 Ni3 S3 85.31(6) . .
O8 Ni3 S3 159.56(6) . .
N12 Ni4 O9 85.25(9) . .
N12 Ni4 O1 173.33(8) . .
O9 Ni4 O1 95.68(8) . .
N12 Ni4 O4 91.34(9) . .
O9 Ni4 O4 85.25(7) . .
O1 Ni4 O4 95.32(8) . .
N12 Ni4 N15 83.41(9) . .
O9 Ni4 N15 88.92(8) . .
O1 Ni4 N15 89.99(8) . .
O4 Ni4 N15 172.47(8) . .
N12 Ni4 S4 94.45(8) . .
O9 Ni4 S4 170.07(6) . .
O1 Ni4 S4 85.78(6) . .
O4 Ni4 S4 84.84(6) . .
N15 Ni4 S4 100.91(6) . .
O6 Ni5 N16 85.63(8) . .
O6 Ni5 O9 169.84(8) . .
N16 Ni5 O9 85.63(8) . .
O6 Ni5 N11 98.86(9) . .
N16 Ni5 N11 84.48(9) . .
O9 Ni5 N11 85.45(9) . .
O6 Ni5 O5 93.00(8) . .
N16 Ni5 O5 104.33(9) . .
O9 Ni5 O5 84.15(8) . .
N11 Ni5 O5 165.79(8) . .
O6 Ni5 S5 85.10(6) . .
N16 Ni5 S5 167.91(7) . .
O9 Ni5 S5 104.23(6) . .
N11 Ni5 S5 89.30(7) . .
O5 Ni5 S5 83.91(6) . .
O6 Ni6 N17 85.23(8) . .
O6 Ni6 N3 98.13(9) . 2_655
N17 Ni6 N3 84.27(10) . 2_655
O6 Ni6 O7 170.23(8) . 2_655
N17 Ni6 O7 85.56(8) . 2_655
N3 Ni6 O7 84.18(9) 2_655 2_655
O6 Ni6 O5 95.05(8) . 2_655
N17 Ni6 O5 106.01(9) . 2_655
N3 Ni6 O5 163.94(8) 2_655 2_655
O7 Ni6 O5 84.36(8) 2_655 2_655
O6 Ni6 S6 85.06(6) . .
N17 Ni6 S6 166.44(7) . .
N3 Ni6 S6 87.75(7) 2_655 .
O7 Ni6 S6 104.55(6) 2_655 .
O5 Ni6 S6 84.28(6) 2_655 .
C14 S1 C6 100.36(13) . .
C14 S1 Ni1 96.31(10) . .
C6 S1 Ni1 95.19(10) . .
C18 S2 C26 104.39(14) . .
C18 S2 Ni2 94.43(10) . .
C26 S2 Ni2 94.04(10) . .
C38 S3 C30 100.90(14) . .
C38 S3 Ni3 93.99(9) . .
C30 S3 Ni3 94.09(10) . .
C2 S4 C42 102.65(14) . .
C2 S4 Ni4 95.93(9) . .
C42 S4 Ni4 96.45(10) . .
C54 S5 C62 102.39(16) . .
C54 S5 Ni5 96.14(10) . .
C62 S5 Ni5 95.44(10) . .
C50 S6 C66 101.82(16) 2_655 .
C50 S6 Ni6 96.30(11) 2_655 .
C66 S6 Ni6 95.55(10) . .
C1 O1 Ni1 115.98(17) . .
C1 O1 Ni4 116.56(17) . .
Ni1 O1 Ni4 126.02(9) . .
C13 O2 Ni2 118.01(17) . .
C13 O2 Ni1 118.12(17) . .
Ni2 O2 Ni1 123.84(10) . .
C25 O3 Ni3 116.83(18) . .
C25 O3 Ni2 116.38(18) . .
Ni3 O3 Ni2 99.26(8) . .
C37 O4 Ni3 116.98(17) . .
C37 O4 Ni4 117.95(17) . .
Ni3 O4 Ni4 124.85(9) . .
C49 O5 Ni6 115.1(2) . 2_655
C49 O5 Ni5 115.29(19) . .
Ni6 O5 Ni5 121.12(9) 2_655 .
C61 O6 Ni5 118.95(17) . .
C61 O6 Ni6 118.61(16) . .
Ni5 O6 Ni6 121.46(10) . .
C73 O7 Ni1 116.62(16) . .
C73 O7 Ni6 127.80(18) . 2_655
Ni1 O7 Ni6 108.78(9) . 2_655
C73 O8 Ni3 122.05(18) . .
C73 O8 Ni2 123.59(19) . .
Ni3 O8 Ni2 95.84(7) . .
C73 O9 Ni4 114.87(17) . .
C73 O9 Ni5 128.27(16) . .
Ni4 O9 Ni5 108.59(9) . .
N2 N1 C74 104.3(3) . .
N3 N2 N1 109.8(3) . .
N3 N2 Ni1 118.7(2) . .
N1 N2 Ni1 131.3(2) . .
N4 N3 N2 110.0(3) . .
N4 N3 Ni6 129.5(2) . 2_655
N2 N3 Ni6 120.35(19) . 2_655
N3 N4 C74 105.1(3) . .
C80 N5 C76 118.0(3) . .
C80 N5 Ni2 121.1(2) . .
C76 N5 Ni2 120.1(3) . .
C81 N6 N7 102.8(3) . .
C81 N6 Ni2 144.5(3) . .
N7 N6 Ni2 112.67(19) . .
N8 N7 N6 110.0(3) . .
N8 N7 Ni3 135.2(3) . .
N6 N7 Ni3 114.65(19) . .
N7 N8 N9 108.8(3) . .
C81 N9 N8 105.6(3) . .
C83 N10 C87 117.6(3) . .
C83 N10 Ni3 122.6(2) . .
C87 N10 Ni3 119.6(2) . .
C88 N11 N12 104.6(3) . .
C88 N11 Ni5 139.0(2) . .
N12 N11 Ni5 116.37(19) . .
N13 N12 N11 110.9(3) . .
N13 N12 Ni4 127.2(2) . .
N11 N12 Ni4 121.81(19) . .
N12 N13 N14 108.1(3) . .
C88 N14 N13 105.8(3) . .
N16 N15 C90 105.0(2) . .
N16 N15 Ni4 112.12(16) . .
C90 N15 Ni4 141.54(19) . .
N17 N16 N15 109.6(2) . .
N17 N16 Ni5 122.56(17) . .
N15 N16 Ni5 124.59(16) . .
N16 N17 N18 109.9(2) . .
N16 N17 Ni6 123.10(17) . .
N18 N17 Ni6 124.35(17) . .
C90 N18 N17 104.9(2) . .
C90 N18 Ni1 141.99(19) . 2_655
N17 N18 Ni1 112.30(16) . 2_655
C97 N20 C95 122.2(13) . .
C97 N20 C96 117.6(14) . .
C95 N20 C96 120.2(12) . .
C100 N21 C98 120.1(12) . .
C100 N21 C99 125.8(11) . .
C98 N21 C99 114.1(11) . .
C101 N22 C102 111.7(9) . .
C101 N22 C102 111.7(9) . 2_655
C102 N22 C102 136.5(18) . 2_655
O1 C1 C6 122.9(2) . .
O1 C1 C2 122.5(3) . .
C6 C1 C2 114.6(3) . .
C3 C2 C1 122.4(3) . .
C3 C2 S4 118.8(2) . .
C1 C2 S4 118.7(2) . .
C2 C3 C4 121.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 117.3(3) . .
C5 C4 C7 120.9(3) . .
C3 C4 C7 121.8(3) . .
C4 C5 C6 121.6(3) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 122.5(3) . .
C5 C6 S1 118.1(2) . .
C1 C6 S1 119.4(2) . .
C8 C7 C12 116.8(4) . .
C8 C7 C4 122.1(4) . .
C12 C7 C4 121.0(4) . .
C9 C8 C7 121.5(5) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C10 C9 C8 121.2(6) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 118.8(6) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C10 C11 C12 121.0(6) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C7 C12 C11 120.2(5) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
O2 C13 C18 123.1(3) . .
O2 C13 C14 121.8(2) . .
C18 C13 C14 115.0(3) . .
C15 C14 C13 122.7(3) . .
C15 C14 S1 118.8(2) . .
C13 C14 S1 118.5(2) . .
C14 C15 C16 121.1(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 117.2(3) . .
C17 C16 C19 120.6(3) . .
C15 C16 C19 122.2(3) . .
C18 C17 C16 122.1(3) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C13 121.9(3) . .
C17 C18 S2 118.2(2) . .
C13 C18 S2 119.8(2) . .
C20 C19 C24 117.7(3) . .
C20 C19 C16 121.2(3) . .
C24 C19 C16 121.2(3) . .
C21 C20 C19 120.8(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 120.7(4) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 C21 119.3(3) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.4(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 121.1(3) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
O3 C25 C26 121.1(3) . .
O3 C25 C30 121.2(3) . .
C26 C25 C30 117.7(3) . .
C27 C26 C25 121.0(3) . .
C27 C26 S2 121.3(3) . .
C25 C26 S2 117.4(2) . .
C26 C27 C28 120.7(3) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C29 C28 C27 118.6(3) . .
C29 C28 C31 121.2(3) . .
C27 C28 C31 120.2(3) . .
C28 C29 C30 120.6(3) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C25 120.8(3) . .
C29 C30 S3 121.9(2) . .
C25 C30 S3 117.3(2) . .
C32 C31 C36 118.1(3) . .
C32 C31 C28 119.8(3) . .
C36 C31 C28 122.1(4) . .
C31 C32 C33 121.4(4) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
C34 C33 C32 118.7(5) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 121.0(4) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 120.4(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.2(4) . .
C31 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
O4 C37 C42 122.1(2) . .
O4 C37 C38 122.6(3) . .
C42 C37 C38 115.3(2) . .
C39 C38 C37 121.5(3) . .
C39 C38 S3 118.0(2) . .
C37 C38 S3 120.5(2) . .
C40 C39 C38 122.2(3) . .
C40 C39 H39 118.9 . .
C38 C39 H39 118.9 . .
C39 C40 C41 117.7(3) . .
C39 C40 C43 119.4(3) . .
C41 C40 C43 122.9(3) . .
C42 C41 C40 120.7(3) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C37 122.6(3) . .
C41 C42 S4 118.9(2) . .
C37 C42 S4 118.5(2) . .
C48 C43 C44 118.8(3) . .
C48 C43 C40 121.9(3) . .
C44 C43 C40 119.3(3) . .
C45 C44 C43 119.4(4) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C46 C45 C44 120.0(5) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C47 C46 C45 120.4(4) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 121.6(4) . .
C46 C47 H47 119.2 . .
C48 C47 H47 119.2 . .
C43 C48 C47 119.6(4) . .
C43 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
O5 C49 C50 122.6(3) . .
O5 C49 C54 122.6(3) . .
C50 C49 C54 114.8(3) . .
C51 C50 C49 123.2(3) . .
C51 C50 S6 118.0(3) . 2_655
C49 C50 S6 118.7(2) . 2_655
C50 C51 C52 120.6(4) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C53 C52 C51 118.0(3) . .
C53 C52 C55 121.5(4) . .
C51 C52 C55 120.5(4) . .
C52 C53 C54 120.8(3) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C49 122.6(3) . .
C53 C54 S5 118.5(3) . .
C49 C54 S5 118.9(2) . .
C60 C55 C56 118.1(5) . .
C60 C55 C52 121.3(5) . .
C56 C55 C52 120.6(4) . .
C55 C56 C57 120.0(6) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 120.5(7) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C59 C58 C57 119.0(5) . .
C59 C58 H58 120.5 . .
C57 C58 H58 120.5 . .
C58 C59 C60 124.0(8) . .
C58 C59 H59 118.0 . .
C60 C59 H59 118.0 . .
C55 C60 C59 118.2(7) . .
C55 C60 H60 120.9 . .
C59 C60 H60 120.9 . .
O6 C61 C66 122.0(2) . .
O6 C61 C62 122.1(3) . .
C66 C61 C62 115.9(3) . .
C63 C62 C61 121.9(3) . .
C63 C62 S5 120.0(2) . .
C61 C62 S5 118.1(2) . .
C62 C63 C64 121.0(3) . .
C62 C63 H63 119.5 . .
C64 C63 H63 119.5 . .
C63 C64 C65 117.8(3) . .
C63 C64 C67 121.7(3) . .
C65 C64 C67 120.4(3) . .
C66 C65 C64 120.9(3) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C65 C66 C61 122.4(3) . .
C65 C66 S6 119.2(2) . .
C61 C66 S6 118.3(2) . .
C72 C67 C68 116.3(4) . .
C72 C67 C64 122.7(4) . .
C68 C67 C64 120.5(4) . .
C69 C68 C67 120.4(4) . .
C69 C68 H68 119.8 . .
C67 C68 H68 119.8 . .
C70 C69 C68 119.5(5) . .
C70 C69 H69 120.2 . .
C68 C69 H69 120.2 . .
C71 C70 C69 119.6(5) . .
C71 C70 H70 120.2 . .
C69 C70 H70 120.2 . .
C70 C71 C72 121.4(6) . .
C70 C71 H71 119.3 . .
C72 C71 H71 119.3 . .
C67 C72 C71 122.4(5) . .
C67 C72 H72 118.8 . .
C71 C72 H72 118.8 . .
O8 C73 O9 119.1(3) . .
O8 C73 O7 118.6(3) . .
O9 C73 O7 122.2(2) . .
N4 C74 N1 110.8(3) . .
N4 C74 C75 125.4(4) . .
N1 C74 C75 123.7(4) . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 C77 122.9(5) . .
N5 C76 H76 118.6 . .
C77 C76 H76 118.6 . .
C76 C77 C78 118.2(4) . .
C76 C77 H77 120.9 . .
C78 C77 H77 120.9 . .
C79 C78 C77 119.1(4) . .
C79 C78 H78 120.5 . .
C77 C78 H78 120.5 . .
C80 C79 C78 118.5(6) . .
C80 C79 H79 120.7 . .
C78 C79 H79 120.7 . .
N5 C80 C79 123.3(5) . .
N5 C80 H80 118.3 . .
C79 C80 H80 118.3 . .
N6 C81 N9 112.7(4) . .
N6 C81 C82 123.9(4) . .
N9 C81 C82 123.4(3) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N10 C83 C84 123.4(4) . .
N10 C83 H83 118.3 . .
C84 C83 H83 118.3 . .
C83 C84 C85 119.0(4) . .
C83 C84 H84 120.5 . .
C85 C84 H84 120.5 . .
C86 C85 C84 118.3(4) . .
C86 C85 H85 120.9 . .
C84 C85 H85 120.9 . .
C85 C86 C87 118.9(4) . .
C85 C86 H86 120.6 . .
C87 C86 H86 120.6 . .
N10 C87 C86 122.9(3) . .
N10 C87 H87 118.5 . .
C86 C87 H87 118.5 . .
N11 C88 N14 110.6(3) . .
N11 C88 C89 125.7(3) . .
N14 C88 C89 123.6(3) . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N18 C90 N15 110.7(2) . .
N18 C90 C91 125.0(2) . .
N15 C90 C91 124.3(2) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O11 C97 N20 114.2(18) . .
O12 C100 N21 129.1(14) . .
C94A N19A C92A 117.6(9) . .
C94A N19A C93A 122.5(10) . .
C92A N19A C93A 119.4(10) . .
O10A C94A N19A 121.1(9) . .
C94B N19B C93B 117.9(11) . .
C94B N19B C92B 122.7(11) . .
C93B N19B C92B 117.6(11) . .
O10B C94B N19B 122.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.043(3) .
Ni1 O7 2.052(2) .
Ni1 O2 2.0762(19) .
Ni1 O1 2.0785(19) .
Ni1 N18 2.178(2) 2_655
Ni1 S1 2.3508(8) .
Ni2 O3 2.033(2) .
Ni2 N5 2.046(3) .
Ni2 O2 2.074(2) .
Ni2 O8 2.089(2) .
Ni2 N6 2.097(3) .
Ni2 S2 2.4441(8) .
Ni3 O3 2.032(2) .
Ni3 N10 2.067(3) .
Ni3 N7 2.071(3) .
Ni3 O4 2.077(2) .
Ni3 O8 2.0833(19) .
Ni3 S3 2.4245(8) .
Ni4 N12 2.028(3) .
Ni4 O9 2.0624(19) .
Ni4 O1 2.079(2) .
Ni4 O4 2.0795(19) .
Ni4 N15 2.174(2) .
Ni4 S4 2.3523(8) .
Ni5 O6 2.0187(19) .
Ni5 N16 2.060(2) .
Ni5 O9 2.0755(19) .
Ni5 N11 2.113(3) .
Ni5 O5 2.121(2) .
Ni5 S5 2.3777(8) .
Ni6 O6 2.0280(18) .
Ni6 N17 2.058(2) .
Ni6 N3 2.077(3) 2_655
Ni6 O7 2.0783(18) 2_655
Ni6 O5 2.115(2) 2_655
Ni6 S6 2.3643(8) .
S1 C14 1.781(3) .
S1 C6 1.784(3) .
S2 C18 1.772(3) .
S2 C26 1.782(3) .
S3 C38 1.775(3) .
S3 C30 1.783(3) .
S4 C2 1.781(3) .
S4 C42 1.788(3) .
S5 C54 1.771(4) .
S5 C62 1.780(3) .
S6 C50 1.772(4) 2_655
S6 C66 1.779(3) .
O1 C1 1.322(3) .
O2 C13 1.311(3) .
O3 C25 1.317(3) .
O4 C37 1.320(3) .
O5 C49 1.334(3) .
O5 Ni6 2.115(2) 2_655
O6 C61 1.319(3) .
O7 C73 1.288(3) .
O7 Ni6 2.0783(18) 2_655
O8 C73 1.274(3) .
O9 C73 1.280(4) .
O11 C97 1.271(15) .
O12 C100 1.293(14) .
N1 N2 1.327(4) .
N1 C74 1.355(5) .
N2 N3 1.318(3) .
N3 N4 1.318(4) .
N3 Ni6 2.077(3) 2_655
N4 C74 1.339(5) .
N5 C80 1.336(6) .
N5 C76 1.340(5) .
N6 C81 1.319(4) .
N6 N7 1.425(5) .
N7 N8 1.284(4) .
N8 N9 1.368(5) .
N9 C81 1.341(6) .
N10 C83 1.336(4) .
N10 C87 1.336(4) .
N11 C88 1.340(4) .
N11 N12 1.345(3) .
N12 N13 1.304(4) .
N13 N14 1.354(4) .
N14 C88 1.340(5) .
N15 N16 1.338(3) .
N15 C90 1.339(3) .
N16 N17 1.297(3) .
N17 N18 1.339(3) .
N18 C90 1.335(3) .
N18 Ni1 2.178(2) 2_655
N20 C97 1.320(14) .
N20 C95 1.434(10) .
N20 C96 1.550(15) .
N21 C100 1.329(13) .
N21 C98 1.391(13) .
N21 C99 1.445(12) .
N22 C101 1.443(13) .
N22 C102 1.47(2) .
N22 C102 1.47(2) 2_655
C1 C6 1.408(4) .
C1 C2 1.423(4) .
C2 C3 1.386(4) .
C3 C4 1.393(5) .
C3 H3 0.9500 .
C4 C5 1.385(5) .
C4 C7 1.492(5) .
C5 C6 1.392(4) .
C5 H5 0.9500 .
C7 C8 1.375(6) .
C7 C12 1.380(7) .
C8 C9 1.371(7) .
C8 H8 0.9500 .
C9 C10 1.333(9) .
C9 H9 0.9500 .
C10 C11 1.355(9) .
C10 H10 0.9500 .
C11 C12 1.390(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.417(4) .
C13 C14 1.419(4) .
C14 C15 1.391(4) .
C15 C16 1.399(4) .
C15 H15 0.9500 .
C16 C17 1.395(5) .
C16 C19 1.478(4) .
C17 C18 1.390(4) .
C17 H17 0.9500 .
C19 C20 1.393(5) .
C19 C24 1.405(4) .
C20 C21 1.386(5) .
C20 H20 0.9500 .
C21 C22 1.383(6) .
C21 H21 0.9500 .
C22 C23 1.381(6) .
C22 H22 0.9500 .
C23 C24 1.381(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.399(5) .
C25 C30 1.404(4) .
C26 C27 1.392(4) .
C27 C28 1.396(5) .
C27 H27 0.9500 .
C28 C29 1.392(5) .
C28 C31 1.490(4) .
C29 C30 1.398(4) .
C29 H29 0.9500 .
C31 C32 1.388(6) .
C31 C36 1.393(5) .
C32 C33 1.401(5) .
C32 H32 0.9500 .
C33 C34 1.376(8) .
C33 H33 0.9500 .
C34 C35 1.355(7) .
C34 H34 0.9500 .
C35 C36 1.400(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.408(4) .
C37 C38 1.422(4) .
C38 C39 1.386(4) .
C39 C40 1.377(5) .
C39 H39 0.9500 .
C40 C41 1.401(4) .
C40 C43 1.495(4) .
C41 C42 1.389(4) .
C41 H41 0.9500 .
C43 C48 1.368(5) .
C43 C44 1.406(6) .
C44 C45 1.406(6) .
C44 H44 0.9500 .
C45 C46 1.360(7) .
C45 H45 0.9500 .
C46 C47 1.331(7) .
C46 H46 0.9500 .
C47 C48 1.404(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.408(5) .
C49 C54 1.409(5) .
C50 C51 1.387(4) .
C50 S6 1.772(4) 2_655
C51 C52 1.399(6) .
C51 H51 0.9500 .
C52 C53 1.387(6) .
C52 C55 1.493(5) .
C53 C54 1.402(4) .
C53 H53 0.9500 .
C55 C60 1.374(8) .
C55 C56 1.390(8) .
C56 C57 1.401(7) .
C56 H56 0.9500 .
C57 C58 1.352(10) .
C57 H57 0.9500 .
C58 C59 1.295(11) .
C58 H58 0.9500 .
C59 C60 1.408(8) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C66 1.403(4) .
C61 C62 1.411(4) .
C62 C63 1.392(4) .
C63 C64 1.392(5) .
C63 H63 0.9500 .
C64 C65 1.402(4) .
C64 C67 1.495(5) .
C65 C66 1.382(4) .
C65 H65 0.9500 .
C67 C72 1.326(7) .
C67 C68 1.409(6) .
C68 C69 1.403(6) .
C68 H68 0.9500 .
C69 C70 1.354(8) .
C69 H69 0.9500 .
C70 C71 1.317(9) .
C70 H70 0.9500 .
C71 C72 1.388(6) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C74 C75 1.474(6) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.378(6) .
C76 H76 0.9500 .
C77 C78 1.400(9) .
C77 H77 0.9500 .
C78 C79 1.378(9) .
C78 H78 0.9500 .
C79 C80 1.375(6) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.482(6) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.371(5) .
C83 H83 0.9500 .
C84 C85 1.394(6) .
C84 H84 0.9500 .
C85 C86 1.376(6) .
C85 H85 0.9500 .
C86 C87 1.392(5) .
C86 H86 0.9500 .
C87 H87 0.9500 .
C88 C89 1.471(5) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 C91 1.482(4) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
O10A C94A 1.240(11) .
N19A C94A 1.356(11) .
N19A C92A 1.431(16) .
N19A C93A 1.475(17) .
O10B C94B 1.277(14) .
N19B C94B 1.348(14) .
N19B C93B 1.466(18) .
N19B C92B 1.496(19) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 0.750 0.254 2497.3 288.2
2 -0.004 0.250 0.754 2486.9 287.2
3 0.057 0.514 0.037 10.8 1.9
4 0.057 0.486 0.537 10.8 0.3
5 0.443 0.014 0.463 10.7 1.8
6 0.443 0.986 0.963 10.7 -0.1
7 0.557 0.014 0.037 10.8 1.9
8 0.557 0.986 0.537 10.8 0.3
9 0.943 0.514 0.463 10.7 1.8
10 0.943 0.486 0.963 10.7 -0.1
