#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035333.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_7035333
loop_
_publ_author_name
'Tsang, Chui-Shan'
'Chen, Lingjing'
'Li, Lu-Wei'
'Yiu, Shek-Man'
'Lau, Tai-Chu'
'Kwong, Hoi-Lun'
_publ_section_title
;
 Metallosupramolecular Ni2L3 and Ni4L6 complexes of bis-bidentate
 pyridine-containing ligands: X-ray structures and catalytic proton
 reduction.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13087
_journal_page_last               13092
_journal_paper_doi               10.1039/c5dt01706h
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C180 H180 N24 Ni4 S12, 8(Cl O4), 0.5(C2 H3 N), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C181.75 H183 Cl9.5 N24.5 Ni4 O32 S12'
_chemical_formula_weight         4178.86
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-07
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   26.2992(4)
_cell_length_b                   26.2992(4)
_cell_length_c                   19.8472(5)
_cell_measurement_reflns_used    12690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5300
_cell_measurement_theta_min      3.3582
_cell_volume                     11888.2(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28760
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             4333
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         18122
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                15399
_reflns_number_total             18122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01706h2.cif
_cod_data_source_block           082911a_shan
_cod_depositor_comments
'Adding full bibliography for 7035333--7035334.cif.'
_cod_original_formula_sum        'C181.75 H183 Cl9.50 N24.50 Ni4 O32 S12'
_cod_database_code               7035333
#BEGIN Tags that were not found in dictionaries:
_absolute_chemical_configuration rmad
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, 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 0.75899(3) 0.82840(3) 0.54053(5) 0.03079(18) Uani 1 1 d . . .
Ni2 Ni 1.0000 1.0000 0.13825(7) 0.0314(3) Uani 1 3 d S . .
Ni3 Ni 0.49944(3) 0.40871(3) 1.05110(4) 0.02898(18) Uani 1 1 d . . .
Ni4 Ni 0.6667 0.3333 0.65177(7) 0.0296(3) Uani 1 3 d S . .
S1 S 0.86266(8) 0.98833(6) 0.66703(9) 0.0550(4) Uani 1 1 d . . .
S2 S 0.87671(6) 1.11210(6) 0.52497(10) 0.0502(4) Uani 1 1 d . . .
S3 S 0.76427(7) 0.89797(7) 0.33306(9) 0.0498(4) Uani 1 1 d . . .
S4 S 0.85899(7) 0.83574(6) 0.23508(8) 0.0461(3) Uani 1 1 d . . .
S5 S 0.66020(6) 0.46459(7) 1.17668(8) 0.0458(3) Uani 1 1 d . . .
S6 S 0.43046(6) 0.21527(6) 1.03334(9) 0.0471(3) Uani 1 1 d . . .
S7 S 0.57131(8) 0.47408(7) 0.84445(8) 0.0510(4) Uani 1 1 d . . .
S8 S 0.50396(6) 0.31790(7) 0.74388(8) 0.0472(3) Uani 1 1 d . . .
N1 N 0.75198(19) 0.81530(19) 0.6495(3) 0.0380(10) Uani 1 1 d . . .
N2 N 0.80610(18) 0.9140(2) 0.5747(3) 0.0403(11) Uani 1 1 d . . .
N3 N 0.72637(18) 0.74056(18) 0.5001(2) 0.0327(9) Uani 1 1 d . . .
N4 N 0.83350(19) 0.81912(19) 0.5508(3) 0.0373(10) Uani 1 1 d . . .
N5 N 0.69004(19) 0.84938(19) 0.5143(3) 0.0378(10) Uani 1 1 d . . .
N6 N 0.77976(18) 0.85482(18) 0.4406(2) 0.0345(9) Uani 1 1 d . . .
N7 N 0.92965(19) 0.9408(2) 0.1970(2) 0.0375(10) Uani 1 1 d . . .
N8 N 0.9800(2) 0.9161(2) 0.0922(2) 0.0360(9) Uani 1 1 d . . .
N9 N 0.48742(19) 0.40286(19) 1.1590(2) 0.0340(9) Uani 1 1 d . . .
N10 N 0.58552(17) 0.44588(19) 1.0846(2) 0.0325(9) Uani 1 1 d . . .
N11 N 0.41077(18) 0.3553(2) 1.0099(2) 0.0346(9) Uani 1 1 d . . .
N12 N 0.48825(18) 0.32508(19) 1.0597(2) 0.0355(9) Uani 1 1 d . . .
N13 N 0.52165(19) 0.49895(19) 1.0258(2) 0.0352(9) Uani 1 1 d . . .
N14 N 0.52542(18) 0.41510(18) 0.9514(2) 0.0306(8) Uani 1 1 d . . .
N15 N 0.6076(2) 0.3452(2) 0.7098(2) 0.0369(10) Uani 1 1 d . . .
N16 N 0.73029(19) 0.31182(19) 0.6049(2) 0.0343(9) Uani 1 1 d . . .
C1 C 0.7534(4) 0.6708(4) 0.6774(5) 0.067(2) Uani 1 1 d . . .
H1A H 0.7598 0.6518 0.7163 0.100 Uiso 1 1 calc R . .
H1B H 0.7804 0.7133 0.6797 0.100 Uiso 1 1 calc R . .
H1C H 0.7605 0.6553 0.6358 0.100 Uiso 1 1 calc R . .
C2 C 0.6518(4) 0.6022(3) 0.6367(4) 0.0609(18) Uani 1 1 d . . .
H2A H 0.6680 0.6062 0.5912 0.091 Uiso 1 1 calc R . .
H2B H 0.6120 0.5965 0.6337 0.091 Uiso 1 1 calc R . .
H2C H 0.6502 0.5682 0.6590 0.091 Uiso 1 1 calc R . .
C3 C 0.6915(3) 0.6587(3) 0.6780(4) 0.0523(15) Uani 1 1 d . . .
C4 C 0.7046(5) 0.7069(3) 0.7930(4) 0.083(3) Uani 1 1 d . . .
H4A H 0.6835 0.7100 0.8327 0.099 Uiso 1 1 calc R . .
H4B H 0.7341 0.6968 0.8089 0.099 Uiso 1 1 calc R . .
C5 C 0.6607(4) 0.6588(3) 0.7450(4) 0.067(2) Uani 1 1 d . . .
H5 H 0.6363 0.6193 0.7661 0.080 Uiso 1 1 calc R . .
C6 C 0.6258(3) 0.6818(3) 0.7045(4) 0.0609(18) Uani 1 1 d . . .
H6A H 0.5895 0.6506 0.6832 0.073 Uiso 1 1 calc R . .
H6B H 0.6185 0.7101 0.7293 0.073 Uiso 1 1 calc R . .
C7 C 0.6793(3) 0.7101(3) 0.6574(3) 0.0445(13) Uani 1 1 d . . .
H7 H 0.6701 0.7111 0.6087 0.053 Uiso 1 1 calc R . .
C8 C 0.7239(3) 0.7660(3) 0.6854(3) 0.0454(13) Uani 1 1 d . . .
C9 C 0.7347(4) 0.7649(3) 0.7555(3) 0.0608(19) Uani 1 1 d . . .
C10 C 0.7740(5) 0.8176(4) 0.7878(4) 0.079(3) Uani 1 1 d . . .
H10 H 0.7817 0.8179 0.8346 0.095 Uiso 1 1 calc R . .
C11 C 0.8011(4) 0.8688(3) 0.7511(4) 0.068(2) Uani 1 1 d . . .
H11 H 0.8274 0.9052 0.7720 0.081 Uiso 1 1 calc R . .
C12 C 0.7889(3) 0.8655(3) 0.6822(3) 0.0452(13) Uani 1 1 d . . .
C13 C 0.8164(3) 0.9182(2) 0.6374(3) 0.0417(13) Uani 1 1 d . . .
C14 C 0.8358(2) 0.9676(2) 0.5429(3) 0.0406(12) Uani 1 1 d . . .
H14 H 0.8336 0.9723 0.4958 0.049 Uiso 1 1 calc R . .
C15 C 0.8687(2) 1.0135(2) 0.5853(4) 0.0462(14) Uani 1 1 d . . .
C16 C 0.9062(3) 1.0754(2) 0.5685(3) 0.0436(13) Uani 1 1 d . . .
C17 C 0.9640(3) 1.1116(2) 0.5760(3) 0.0429(12) Uani 1 1 d . . .
H17 H 0.9884 1.0996 0.5977 0.051 Uiso 1 1 calc R . .
C18 C 0.6253(4) 0.7319(3) 0.3545(4) 0.067(2) Uani 1 1 d . . .
H18A H 0.6031 0.7114 0.3141 0.100 Uiso 1 1 calc R . .
H18B H 0.6616 0.7303 0.3565 0.100 Uiso 1 1 calc R . .
H18C H 0.6348 0.7730 0.3528 0.100 Uiso 1 1 calc R . .
C19 C 0.5880(3) 0.7023(3) 0.4176(4) 0.0512(15) Uani 1 1 d . . .
C20 C 0.5407(3) 0.7189(4) 0.4274(5) 0.072(2) Uani 1 1 d . . .
H20A H 0.5590 0.7617 0.4303 0.108 Uiso 1 1 calc R . .
H20B H 0.5190 0.7011 0.4690 0.108 Uiso 1 1 calc R . .
H20C H 0.5136 0.7046 0.3890 0.108 Uiso 1 1 calc R . .
C21 C 0.6059(3) 0.6157(3) 0.4025(4) 0.0532(15) Uani 1 1 d . . .
H21A H 0.5911 0.5745 0.4163 0.064 Uiso 1 1 calc R . .
H21B H 0.6091 0.6176 0.3527 0.064 Uiso 1 1 calc R . .
C22 C 0.5626(3) 0.6351(3) 0.4250(4) 0.0555(16) Uani 1 1 d . . .
H22 H 0.5215 0.6101 0.4082 0.067 Uiso 1 1 calc R . .
C23 C 0.5687(3) 0.6441(3) 0.5028(4) 0.0535(16) Uani 1 1 d . . .
H23A H 0.5805 0.6185 0.5266 0.064 Uiso 1 1 calc R . .
H23B H 0.5347 0.6436 0.5249 0.064 Uiso 1 1 calc R . .
C24 C 0.6218(2) 0.7084(2) 0.4856(3) 0.0420(12) Uani 1 1 d . . .
H24 H 0.6272 0.7407 0.5166 0.050 Uiso 1 1 calc R . .
C25 C 0.6736(2) 0.7024(2) 0.4739(3) 0.0368(11) Uani 1 1 d . . .
C26 C 0.6660(3) 0.6542(2) 0.4328(3) 0.0410(12) Uani 1 1 d . . .
C27 C 0.7124(3) 0.6460(2) 0.4219(3) 0.0420(12) Uani 1 1 d . . .
H27 H 0.7082 0.6147 0.3941 0.050 Uiso 1 1 calc R . .
C28 C 0.7662(3) 0.6838(2) 0.4516(3) 0.0431(13) Uani 1 1 d . . .
H28 H 0.7989 0.6783 0.4452 0.052 Uiso 1 1 calc R . .
C29 C 0.7712(2) 0.7296(2) 0.4908(3) 0.0353(11) Uani 1 1 d . . .
C30 C 0.8275(2) 0.7723(2) 0.5222(3) 0.0372(11) Uani 1 1 d . . .
C31 C 0.6732(5) 0.9225(5) 0.6741(7) 0.106(4) Uani 1 1 d . . .
H31A H 0.6544 0.9466 0.6710 0.159 Uiso 1 1 calc R . .
H31B H 0.6999 0.9313 0.6358 0.159 Uiso 1 1 calc R . .
H31C H 0.6954 0.9314 0.7163 0.159 Uiso 1 1 calc R . .
C32 C 0.6226(6) 0.8327(6) 0.7448(6) 0.102(3) Uani 1 1 d . . .
H32A H 0.6614 0.8400 0.7587 0.153 Uiso 1 1 calc R . .
H32B H 0.5949 0.7904 0.7447 0.153 Uiso 1 1 calc R . .
H32C H 0.6090 0.8520 0.7765 0.153 Uiso 1 1 calc R . .
C33 C 0.6265(4) 0.8579(4) 0.6727(4) 0.070(2) Uani 1 1 d . . .
C34 C 0.5719(5) 0.8769(5) 0.5810(6) 0.093(3) Uani 1 1 d . . .
H34A H 0.5855 0.9181 0.5941 0.112 Uiso 1 1 calc R . .
H34B H 0.5328 0.8609 0.5597 0.112 Uiso 1 1 calc R . .
C35 C 0.5667(4) 0.8410(4) 0.6440(5) 0.080(3) Uani 1 1 d . . .
H35 H 0.5368 0.8374 0.6777 0.096 Uiso 1 1 calc R . .
C36 C 0.5623(3) 0.7840(4) 0.6229(5) 0.067(2) Uani 1 1 d . . .
H36A H 0.5424 0.7688 0.5790 0.081 Uiso 1 1 calc R . .
H36B H 0.5460 0.7530 0.6579 0.081 Uiso 1 1 calc R . .
C37 C 0.6300(3) 0.8177(3) 0.6188(4) 0.0499(15) Uani 1 1 d . . .
H37 H 0.6501 0.7955 0.6324 0.060 Uiso 1 1 calc R . .
C38 C 0.6477(2) 0.8486(3) 0.5518(4) 0.0447(13) Uani 1 1 d . . .
C39 C 0.6153(4) 0.8756(4) 0.5297(5) 0.070(2) Uani 1 1 d . . .
C40 C 0.6268(4) 0.9018(4) 0.4699(6) 0.085(3) Uani 1 1 d . . .
H40 H 0.6060 0.9205 0.4549 0.102 Uiso 1 1 calc R . .
C41 C 0.6704(3) 0.9014(4) 0.4289(5) 0.070(2) Uani 1 1 d . . .
H41 H 0.6788 0.9188 0.3854 0.084 Uiso 1 1 calc R . .
C42 C 0.7003(3) 0.8754(3) 0.4533(4) 0.0508(15) Uani 1 1 d . . .
C43 C 0.7470(2) 0.8749(2) 0.4150(3) 0.0413(13) Uani 1 1 d . . .
C44 C 0.8202(2) 0.8585(2) 0.3953(3) 0.0370(11) Uani 1 1 d . . .
H44 H 0.8472 0.8456 0.4058 0.044 Uiso 1 1 calc R . .
C45 C 0.8201(2) 0.8815(2) 0.3348(3) 0.0379(12) Uani 1 1 d . . .
C46 C 0.8584(3) 0.8926(2) 0.2771(3) 0.0417(12) Uani 1 1 d . . .
C47 C 0.8989(3) 0.9449(3) 0.2498(3) 0.0431(12) Uani 1 1 d . . .
H47 H 0.9052 0.9815 0.2663 0.052 Uiso 1 1 calc R . .
C48 C 0.9134(2) 0.8852(2) 0.1838(3) 0.0370(11) Uani 1 1 d . . .
C49 C 0.9395(2) 0.8694(2) 0.1295(3) 0.0380(11) Uani 1 1 d . . .
C50 C 0.9248(3) 0.8126(3) 0.1163(4) 0.0537(16) Uani 1 1 d . . .
H50 H 0.8962 0.7814 0.1430 0.064 Uiso 1 1 calc R . .
C51 C 0.9522(4) 0.8009(3) 0.0635(4) 0.0627(19) Uani 1 1 d . . .
H51 H 0.9424 0.7617 0.0537 0.075 Uiso 1 1 calc R . .
C52 C 0.9930(3) 0.8462(3) 0.0261(4) 0.0488(14) Uani 1 1 d . . .
C53 C 1.0057(3) 0.9047(3) 0.0407(3) 0.0419(12) Uani 1 1 d . . .
C54 C 1.0470(3) 0.9515(3) -0.0044(3) 0.0509(15) Uani 1 1 d . . .
H54 H 1.0533 0.9917 0.0040 0.061 Uiso 1 1 calc R . .
C55 C 1.0314(4) 0.9277(3) -0.0797(4) 0.0618(18) Uani 1 1 d . . .
H55A H 0.9892 0.9001 -0.0878 0.074 Uiso 1 1 calc R . .
H55B H 1.0484 0.9586 -0.1148 0.074 Uiso 1 1 calc R . .
C56 C 1.0685(4) 0.8977(3) -0.0639(4) 0.0609(18) Uani 1 1 d . . .
H56 H 1.0920 0.8961 -0.1026 0.073 Uiso 1 1 calc R . .
C57 C 1.0285(3) 0.8392(3) -0.0305(4) 0.0583(17) Uani 1 1 d . . .
H57A H 1.0523 0.8230 -0.0119 0.070 Uiso 1 1 calc R . .
H57B H 1.0014 0.8113 -0.0645 0.070 Uiso 1 1 calc R . .
C58 C 1.1038(3) 0.9462(4) -0.0116(5) 0.068(2) Uani 1 1 d . . .
C59 C 1.1539(4) 1.0036(4) -0.0455(7) 0.101(4) Uani 1 1 d . . .
H59A H 1.1397 1.0105 -0.0882 0.152 Uiso 1 1 calc R . .
H59B H 1.1881 0.9989 -0.0540 0.152 Uiso 1 1 calc R . .
H59C H 1.1652 1.0371 -0.0154 0.152 Uiso 1 1 calc R . .
C60 C 1.1268(4) 0.9334(5) 0.0491(5) 0.094(3) Uani 1 1 d . . .
H60A H 1.1469 0.9689 0.0768 0.140 Uiso 1 1 calc R . .
H60B H 1.1546 0.9205 0.0363 0.140 Uiso 1 1 calc R . .
H60C H 1.0943 0.9023 0.0748 0.140 Uiso 1 1 calc R . .
C61 C 0.2740(3) 0.2904(3) 1.1444(4) 0.0607(18) Uani 1 1 d . . .
H61A H 0.2816 0.2888 1.0963 0.091 Uiso 1 1 calc R . .
H61B H 0.2632 0.3206 1.1520 0.091 Uiso 1 1 calc R . .
H61C H 0.2418 0.2522 1.1590 0.091 Uiso 1 1 calc R . .
C62 C 0.3419(3) 0.2554(3) 1.1828(4) 0.0594(17) Uani 1 1 d . . .
H62A H 0.3150 0.2243 1.2135 0.089 Uiso 1 1 calc R . .
H62B H 0.3825 0.2688 1.1965 0.089 Uiso 1 1 calc R . .
H62C H 0.3358 0.2400 1.1368 0.089 Uiso 1 1 calc R . .
C63 C 0.3306(3) 0.3058(3) 1.1855(4) 0.0513(15) Uani 1 1 d . . .
C64 C 0.3779(3) 0.3368(4) 1.3002(4) 0.072(2) Uani 1 1 d . . .
H64A H 0.3677 0.2968 1.3146 0.087 Uiso 1 1 calc R . .
H64B H 0.3799 0.3594 1.3410 0.087 Uiso 1 1 calc R . .
C65 C 0.3304(3) 0.3328(4) 1.2548(4) 0.0605(18) Uani 1 1 d . . .
H65 H 0.2909 0.3165 1.2763 0.073 Uiso 1 1 calc R . .
C66 C 0.3531(3) 0.3921(3) 1.2196(4) 0.0626(19) Uani 1 1 d . . .
H66A H 0.3820 0.4263 1.2462 0.075 Uiso 1 1 calc R . .
H66B H 0.3220 0.3987 1.2010 0.075 Uiso 1 1 calc R . .
C67 C 0.3813(2) 0.3687(3) 1.1668(3) 0.0442(13) Uani 1 1 d . . .
H67 H 0.3828 0.3814 1.1190 0.053 Uiso 1 1 calc R . .
C68 C 0.4373(2) 0.3787(3) 1.1963(3) 0.0401(12) Uani 1 1 d . . .
C69 C 0.4377(3) 0.3662(3) 1.2662(4) 0.0550(16) Uani 1 1 d . . .
C70 C 0.4879(3) 0.3789(4) 1.2953(4) 0.0618(18) Uani 1 1 d . . .
H70 H 0.4882 0.3691 1.3413 0.074 Uiso 1 1 calc R . .
C71 C 0.5405(3) 0.4066(3) 1.2594(3) 0.0541(16) Uani 1 1 d . . .
H71 H 0.5770 0.4188 1.2812 0.065 Uiso 1 1 calc R . .
C72 C 0.5383(2) 0.4157(3) 1.1922(3) 0.0398(12) Uani 1 1 d . . .
C73 C 0.5904(2) 0.4405(2) 1.1485(3) 0.0402(12) Uani 1 1 d . . .
C74 C 0.6392(2) 0.4688(2) 1.0516(3) 0.0376(12) Uani 1 1 d . . .
H74 H 0.6437 0.4754 1.0044 0.045 Uiso 1 1 calc R . .
C75 C 0.6844(2) 0.4808(3) 1.0937(3) 0.0417(12) Uani 1 1 d . . .
C76 C 0.4087(4) 0.4544(4) 0.8659(4) 0.077(2) Uani 1 1 d . . .
H76A H 0.3982 0.4693 0.8262 0.115 Uiso 1 1 calc R . .
H76B H 0.3971 0.4131 0.8588 0.115 Uiso 1 1 calc R . .
H76C H 0.4512 0.4774 0.8732 0.115 Uiso 1 1 calc R . .
C77 C 0.3954(5) 0.5237(4) 0.9387(6) 0.088(3) Uani 1 1 d . . .
H77A H 0.4363 0.5452 0.9539 0.133 Uiso 1 1 calc R . .
H77B H 0.3701 0.5264 0.9731 0.133 Uiso 1 1 calc R . .
H77C H 0.3916 0.5409 0.8965 0.133 Uiso 1 1 calc R . .
C78 C 0.3770(3) 0.4595(4) 0.9272(4) 0.0617(19) Uani 1 1 d . . .
C79 C 0.2905(3) 0.3570(4) 0.9086(5) 0.070(2) Uani 1 1 d . . .
H79A H 0.2934 0.3569 0.8588 0.084 Uiso 1 1 calc R . .
H79B H 0.2488 0.3309 0.9211 0.084 Uiso 1 1 calc R . .
C80 C 0.3101(3) 0.4190(4) 0.9327(4) 0.067(2) Uani 1 1 d . . .
H80 H 0.2860 0.4361 0.9163 0.081 Uiso 1 1 calc R . .
C81 C 0.3172(3) 0.4188(4) 1.0088(4) 0.0641(19) Uani 1 1 d . . .
H81A H 0.2908 0.3806 1.0305 0.077 Uiso 1 1 calc R . .
H81B H 0.3158 0.4514 1.0323 0.077 Uiso 1 1 calc R . .
C82 C 0.3809(3) 0.4304(3) 0.9957(3) 0.0454(13) Uani 1 1 d . . .
H82 H 0.4122 0.4561 1.0285 0.054 Uiso 1 1 calc R . .
C83 C 0.3741(2) 0.3710(3) 0.9809(3) 0.0412(12) Uani 1 1 d . . .
C84 C 0.3277(3) 0.3335(3) 0.9391(4) 0.0498(14) Uani 1 1 d . . .
C85 C 0.3178(3) 0.2779(3) 0.9267(4) 0.0585(17) Uani 1 1 d . . .
H85 H 0.2867 0.2520 0.8980 0.070 Uiso 1 1 calc R . .
C86 C 0.3539(3) 0.2601(3) 0.9566(4) 0.0517(16) Uani 1 1 d . . .
H86 H 0.3477 0.2217 0.9489 0.062 Uiso 1 1 calc R . .
C87 C 0.3997(2) 0.2996(2) 0.9983(3) 0.0384(12) Uani 1 1 d . . .
C88 C 0.4396(2) 0.2847(2) 1.0302(3) 0.0342(11) Uani 1 1 d . . .
C89 C 0.5199(2) 0.3006(2) 1.0860(3) 0.0365(11) Uani 1 1 d . . .
H89 H 0.5561 0.3234 1.1090 0.044 Uiso 1 1 calc R . .
C90 C 0.4957(3) 0.2420(2) 1.0770(3) 0.0404(12) Uani 1 1 d . . .
C91 C 0.5921(4) 0.5828(5) 1.1912(5) 0.084(3) Uani 1 1 d . . .
H91A H 0.6134 0.6151 1.2232 0.126 Uiso 1 1 calc R . .
H91B H 0.6106 0.5945 1.1467 0.126 Uiso 1 1 calc R . .
H91C H 0.5933 0.5481 1.2067 0.126 Uiso 1 1 calc R . .
C92 C 0.5006(5) 0.5468(5) 1.2558(5) 0.083(3) Uani 1 1 d . . .
H92A H 0.5100 0.5172 1.2718 0.125 Uiso 1 1 calc R . .
H92B H 0.4579 0.5293 1.2526 0.125 Uiso 1 1 calc R . .
H92C H 0.5164 0.5798 1.2874 0.125 Uiso 1 1 calc R . .
C93 C 0.5279(3) 0.5685(4) 1.1866(4) 0.066(2) Uani 1 1 d . . .
C94 C 0.5490(5) 0.6439(3) 1.0930(6) 0.091(3) Uani 1 1 d . . .
H94A H 0.5322 0.6655 1.0698 0.109 Uiso 1 1 calc R . .
H94B H 0.5896 0.6727 1.1067 0.109 Uiso 1 1 calc R . .
C95 C 0.5126(4) 0.6136(3) 1.1552(5) 0.073(2) Uani 1 1 d . . .
H95 H 0.5083 0.6400 1.1881 0.088 Uiso 1 1 calc R . .
C96 C 0.4532(4) 0.5594(3) 1.1304(5) 0.0654(19) Uani 1 1 d . . .
H96A H 0.4210 0.5444 1.1640 0.079 Uiso 1 1 calc R . .
H96B H 0.4399 0.5646 1.0857 0.079 Uiso 1 1 calc R . .
C97 C 0.4882(3) 0.5260(3) 1.1292(3) 0.0473(14) Uani 1 1 d . . .
H97 H 0.4656 0.4833 1.1410 0.057 Uiso 1 1 calc R . .
C98 C 0.5214(3) 0.5411(3) 1.0644(3) 0.0425(13) Uani 1 1 d . . .
C99 C 0.5499(4) 0.5999(3) 1.0456(4) 0.0619(19) Uani 1 1 d . . .
C100 C 0.5770(4) 0.6151(3) 0.9848(5) 0.078(3) Uani 1 1 d . . .
H100 H 0.5966 0.6549 0.9707 0.094 Uiso 1 1 calc R . .
C101 C 0.5759(4) 0.5720(3) 0.9432(5) 0.069(2) Uani 1 1 d . . .
H101 H 0.5938 0.5819 0.9000 0.083 Uiso 1 1 calc R . .
C102 C 0.5488(3) 0.5153(3) 0.9653(3) 0.0456(13) Uani 1 1 d . . .
C103 C 0.5473(2) 0.4680(2) 0.9259(3) 0.0384(12) Uani 1 1 d . . .
C104 C 0.5273(2) 0.3772(2) 0.9059(3) 0.0377(11) Uani 1 1 d . . .
H104 H 0.5125 0.3369 0.9159 0.045 Uiso 1 1 calc R . .
C105 C 0.5520(2) 0.4012(3) 0.8448(3) 0.0397(12) Uani 1 1 d . . .
C106 C 0.5623(3) 0.3731(3) 0.7884(3) 0.0415(12) Uani 1 1 d . . .
C107 C 0.6138(2) 0.3818(3) 0.7629(3) 0.0378(11) Uani 1 1 d . . .
H107 H 0.6509 0.4105 0.7800 0.045 Uiso 1 1 calc R . .
C108 C 0.5528(2) 0.3103(2) 0.6945(3) 0.0342(11) Uani 1 1 d . . .
C109 C 0.7320(2) 0.2680(3) 0.6395(3) 0.0403(12) Uani 1 1 d . . .
C110 C 0.7697(3) 0.2475(3) 0.6219(4) 0.0494(14) Uani 1 1 d . . .
H110 H 0.7692 0.2161 0.6461 0.059 Uiso 1 1 calc R . .
C111 C 0.8075(3) 0.2733(3) 0.5690(4) 0.0510(15) Uani 1 1 d . . .
H111 H 0.8335 0.2598 0.5559 0.061 Uiso 1 1 calc R . .
C112 C 0.8077(2) 0.3189(3) 0.5351(3) 0.0439(13) Uani 1 1 d . . .
C113 C 0.7676(2) 0.3366(2) 0.5537(3) 0.0346(11) Uani 1 1 d . . .
C114 C 0.7678(2) 0.3840(2) 0.5121(3) 0.0393(12) Uani 1 1 d . . .
H114 H 0.7368 0.3941 0.5230 0.047 Uiso 1 1 calc R . .
C115 C 0.7734(3) 0.3720(3) 0.4374(3) 0.0465(13) Uani 1 1 d . . .
H11A H 0.7631 0.3944 0.4056 0.056 Uiso 1 1 calc R . .
H11B H 0.7537 0.3299 0.4254 0.056 Uiso 1 1 calc R . .
C116 C 0.8399(3) 0.4000(3) 0.4509(3) 0.0465(13) Uani 1 1 d . . .
H116 H 0.8657 0.4233 0.4125 0.056 Uiso 1 1 calc R . .
C117 C 0.8512(3) 0.3539(3) 0.4777(3) 0.0500(15) Uani 1 1 d . . .
H11C H 0.8919 0.3724 0.4950 0.060 Uiso 1 1 calc R . .
H11D H 0.8472 0.3268 0.4409 0.060 Uiso 1 1 calc R . .
C118 C 0.8330(3) 0.4376(3) 0.5081(3) 0.0512(15) Uani 1 1 d . . .
C119 C 0.8716(3) 0.4516(3) 0.5703(4) 0.063(2) Uani 1 1 d . . .
H11E H 0.8627 0.4747 0.6020 0.095 Uiso 1 1 calc R . .
H11F H 0.9130 0.4741 0.5570 0.095 Uiso 1 1 calc R . .
H11G H 0.8639 0.4149 0.5919 0.095 Uiso 1 1 calc R . .
C120 C 0.8351(4) 0.4922(3) 0.4814(4) 0.065(2) Uani 1 1 d . . .
H12A H 0.8142 0.4834 0.4383 0.098 Uiso 1 1 calc R . .
H12B H 0.8761 0.5229 0.4747 0.098 Uiso 1 1 calc R . .
H12C H 0.8164 0.5059 0.5138 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.94259(8) 0.79393(9) 0.34978(10) 0.0668(5) Uani 1 1 d . . .
O1 O 0.9717(3) 0.7730(4) 0.3901(4) 0.117(3) Uani 1 1 d . . .
O2 O 0.8822(3) 0.7600(4) 0.3564(4) 0.108(3) Uani 1 1 d . . .
O3 O 0.9586(4) 0.8525(4) 0.3751(5) 0.117(3) Uani 1 1 d . . .
O4 O 0.9609(3) 0.8018(3) 0.2814(3) 0.0837(17) Uani 1 1 d . . .
Cl2 Cl 0.75798(9) 0.53048(8) 0.31371(11) 0.0710(5) Uani 1 1 d U . .
O5 O 0.7794(3) 0.5445(4) 0.2458(4) 0.098(2) Uani 1 1 d U . .
O6 O 0.7484(3) 0.4730(3) 0.3266(4) 0.0911(18) Uani 1 1 d U . .
O7 O 0.7997(4) 0.5723(4) 0.3569(5) 0.134(3) Uani 1 1 d U . .
O8 O 0.7033(3) 0.5305(3) 0.3191(3) 0.0862(16) Uani 1 1 d U . .
Cl3 Cl 0.0000 0.0000 0.7326(2) 0.0789(9) Uani 1 3 d SU . .
O9 O 0.0537(4) 0.0022(4) 0.7525(5) 0.118(3) Uani 1 1 d U . .
O10 O 0.0000 0.0000 0.6646(7) 0.113(4) Uani 1 3 d SU . .
Cl4 Cl 0.13724(9) 0.35006(9) 0.94614(14) 0.0806(6) Uani 1 1 d DU . .
O11 O 0.1646(5) 0.4098(3) 0.9644(6) 0.181(4) Uani 1 1 d DU . .
O12 O 0.0777(3) 0.3194(4) 0.9646(6) 0.143(3) Uani 1 1 d DU . .
O13 O 0.1684(4) 0.3268(5) 0.9858(6) 0.164(4) Uani 1 1 d DU . .
O14 O 0.1467(5) 0.3419(6) 0.8793(4) 0.202(5) Uani 1 1 d DU . .
Cl5 Cl 0.73165(10) 0.54695(14) 0.85410(13) 0.0912(7) Uani 1 1 d DU . .
O15 O 0.7051(4) 0.5717(5) 0.8910(5) 0.171(4) Uani 1 1 d DU . .
O16 O 0.7924(2) 0.5739(4) 0.8617(4) 0.136(3) Uani 1 1 d DU . .
O17 O 0.7122(3) 0.5320(3) 0.7875(3) 0.098(2) Uani 1 1 d DU . .
O18 O 0.7100(5) 0.4876(4) 0.8864(5) 0.180(4) Uani 1 1 d DU . .
Cl6 Cl 0.52862(7) 0.97682(8) 0.45684(12) 0.0692(5) Uani 1 1 d DU . .
O19 O 0.4846(4) 0.9329(5) 0.4977(5) 0.178(4) Uani 1 1 d DU . .
O20 O 0.5292(5) 0.9457(5) 0.3962(5) 0.198(5) Uani 1 1 d DU . .
O21 O 0.5844(2) 1.0002(3) 0.4883(4) 0.108(2) Uani 1 1 d DU . .
O22 O 0.5161(5) 1.0198(4) 0.4383(6) 0.178(4) Uani 1 1 d DU . .
N1S N 0.6667 0.3333 0.1398(6) 0.088(3) Uani 1 3 d SDU . .
C1S C 0.6667 0.3333 0.1978(6) 0.066(3) Uani 1 3 d SDU . .
C2S C 0.6667 0.3333 0.2723(6) 0.086(4) Uani 1 3 d SDU . .
H2SA H 0.6752 0.3719 0.2888 0.130 Uiso 0.33 1 calc PR A -1
H2SB H 0.6968 0.3248 0.2888 0.130 Uiso 0.33 1 calc PR A -1
H2SC H 0.6281 0.3032 0.2888 0.130 Uiso 0.33 1 calc PR A -1
C3S C 0.3306(6) 0.0993(5) 0.2440(6) 0.075(3) Uani 0.50 1 d PDU . .
H3SA H 0.3724 0.1169 0.2568 0.091 Uiso 0.50 1 calc PR . .
H3SB H 0.3140 0.1205 0.2684 0.091 Uiso 0.50 1 calc PR . .
Cl7 Cl 0.3250(3) 0.1068(3) 0.1563(3) 0.1012(15) Uani 0.50 1 d PDU . .
Cl8 Cl 0.2926(2) 0.0251(2) 0.2671(3) 0.0852(12) Uani 0.50 1 d PDU . .
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'
Cl Cl 0.3639 0.7018 '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
N1 Ni1 N5 104.97(19) . .
N2 Ni1 N1 78.71(19) . .
N2 Ni1 N3 168.67(17) . .
N2 Ni1 N4 90.49(18) . .
N2 Ni1 N5 85.73(18) . .
N2 Ni1 N6 91.99(19) . .
N3 Ni1 N1 103.93(16) . .
N3 Ni1 N5 103.96(17) . .
N4 Ni1 N1 84.04(19) . .
N4 Ni1 N3 78.93(17) . .
N4 Ni1 N5 169.30(18) . .
N6 Ni1 N1 169.62(17) . .
N6 Ni1 N3 84.32(17) . .
N6 Ni1 N4 91.51(18) . .
N6 Ni1 N5 78.64(18) . .
N7 Ni2 N7 91.64(19) 2_765 .
N7 Ni2 N7 91.64(19) 3_675 .
N7 Ni2 N7 91.64(19) 3_675 2_765
N7 Ni2 N8 169.64(19) 3_675 .
N7 Ni2 N8 169.64(19) . 2_765
N7 Ni2 N8 84.98(17) 2_765 .
N7 Ni2 N8 78.70(18) . .
N7 Ni2 N8 78.70(18) 2_765 2_765
N7 Ni2 N8 78.70(18) 3_675 3_675
N7 Ni2 N8 169.64(19) 2_765 3_675
N7 Ni2 N8 84.98(17) . 3_675
N7 Ni2 N8 84.98(17) 3_675 2_765
N8 Ni2 N8 103.88(14) 2_765 .
N8 Ni2 N8 103.88(15) 3_675 .
N8 Ni2 N8 103.88(14) 3_675 2_765
N9 Ni3 N11 104.67(17) . .
N9 Ni3 N13 104.71(17) . .
N10 Ni3 N9 78.60(17) . .
N10 Ni3 N11 169.01(17) . .
N10 Ni3 N13 85.78(17) . .
N11 Ni3 N13 103.25(17) . .
N12 Ni3 N9 84.56(18) . .
N12 Ni3 N10 90.93(17) . .
N12 Ni3 N11 79.06(17) . .
N12 Ni3 N13 169.29(18) . .
N14 Ni3 N9 169.54(17) . .
N14 Ni3 N10 91.71(17) . .
N14 Ni3 N11 84.14(17) . .
N14 Ni3 N12 91.75(18) . .
N14 Ni3 N13 78.19(17) . .
N15 Ni4 N15 92.29(19) 3_665 .
N15 Ni4 N15 92.29(19) 2_655 .
N15 Ni4 N15 92.29(19) 2_655 3_665
N15 Ni4 N16 170.10(18) 2_655 2_655
N15 Ni4 N16 78.32(17) . 3_665
N15 Ni4 N16 78.32(17) 3_665 2_655
N15 Ni4 N16 85.02(17) . 2_655
N15 Ni4 N16 170.10(18) 3_665 3_665
N15 Ni4 N16 78.32(17) 2_655 .
N15 Ni4 N16 85.02(17) 3_665 .
N15 Ni4 N16 170.10(18) . .
N15 Ni4 N16 85.02(17) 2_655 3_665
N16 Ni4 N16 103.70(14) 3_665 2_655
N16 Ni4 N16 103.70(14) . 2_655
N16 Ni4 N16 103.70(14) . 3_665
C13 S1 C15 88.3(3) . .
C30 S2 C16 89.0(3) 3_675 .
C43 S3 C45 90.0(3) . .
C48 S4 C46 89.7(3) . .
C73 S5 C75 88.5(3) . .
C88 S6 C90 90.1(3) . .
C103 S7 C105 90.2(3) . .
C108 S8 C106 89.3(3) . .
C8 N1 Ni1 130.1(4) . .
C8 N1 C12 118.2(5) . .
C12 N1 Ni1 111.0(4) . .
C13 N2 Ni1 113.8(4) . .
C13 N2 C14 111.9(5) . .
C14 N2 Ni1 133.6(4) . .
C25 N3 Ni1 130.3(4) . .
C25 N3 C29 118.0(5) . .
C29 N3 Ni1 110.6(3) . .
C17 N4 Ni1 135.6(4) 2_765 .
C30 N4 Ni1 113.0(4) . .
C30 N4 C17 111.2(5) . 2_765
C38 N5 Ni1 130.6(4) . .
C38 N5 C42 117.5(5) . .
C42 N5 Ni1 111.0(4) . .
C43 N6 Ni1 112.8(4) . .
C43 N6 C44 111.1(5) . .
C44 N6 Ni1 136.1(4) . .
C47 N7 Ni2 135.5(4) . .
C48 N7 Ni2 112.9(4) . .
C48 N7 C47 111.3(5) . .
C49 N8 Ni2 111.3(4) . .
C53 N8 Ni2 130.5(4) . .
C53 N8 C49 117.6(5) . .
C68 N9 Ni3 130.2(4) . .
C68 N9 C72 116.8(5) . .
C72 N9 Ni3 111.6(3) . .
C73 N10 Ni3 114.1(4) . .
C73 N10 C74 112.0(5) . .
C74 N10 Ni3 133.2(4) . .
C83 N11 Ni3 131.0(4) . .
C83 N11 C87 117.0(5) . .
C87 N11 Ni3 109.8(3) . .
C88 N12 Ni3 112.5(3) . .
C88 N12 C89 111.0(4) . .
C89 N12 Ni3 136.4(4) . .
C98 N13 Ni3 130.4(4) . .
C98 N13 C102 117.5(5) . .
C102 N13 Ni3 111.0(4) . .
C103 N14 Ni3 113.9(4) . .
C103 N14 C104 111.4(5) . .
C104 N14 Ni3 134.7(4) . .
C107 N15 Ni4 133.7(4) . .
C108 N15 Ni4 114.3(4) . .
C108 N15 C107 112.0(5) . .
C109 N16 Ni4 110.6(4) . .
C113 N16 Ni4 131.1(4) . .
C113 N16 C109 118.1(5) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
C1 C3 C2 109.8(6) . .
C1 C3 C5 121.2(7) . .
C1 C3 C7 118.6(5) . .
C2 C3 C5 110.5(6) . .
C2 C3 C7 110.6(6) . .
C5 C3 C7 83.8(5) . .
H4A C4 H4B 108.3 . .
C5 C4 H4A 109.9 . .
C5 C4 H4B 109.9 . .
C9 C4 H4A 109.9 . .
C9 C4 H4B 109.9 . .
C9 C4 C5 108.9(6) . .
C3 C5 H5 115.0 . .
C4 C5 C3 110.7(7) . .
C4 C5 H5 115.0 . .
C4 C5 C6 110.2(7) . .
C6 C5 C3 88.2(6) . .
C6 C5 H5 115.0 . .
C5 C6 H6A 114.3 . .
C5 C6 H6B 114.3 . .
H6A C6 H6B 111.5 . .
C7 C6 C5 85.8(5) . .
C7 C6 H6A 114.3 . .
C7 C6 H6B 114.3 . .
C3 C7 H7 115.2 . .
C6 C7 C3 87.5(5) . .
C6 C7 H7 115.2 . .
C8 C7 C3 110.9(6) . .
C8 C7 C6 109.7(6) . .
C8 C7 H7 115.2 . .
N1 C8 C7 123.5(6) . .
N1 C8 C9 121.5(6) . .
C9 C8 C7 114.9(6) . .
C8 C9 C4 119.4(6) . .
C10 C9 C4 121.8(7) . .
C10 C9 C8 118.8(6) . .
C9 C10 H10 120.3 . .
C11 C10 C9 119.5(7) . .
C11 C10 H10 120.3 . .
C10 C11 H11 121.1 . .
C10 C11 C12 117.8(6) . .
C12 C11 H11 121.1 . .
N1 C12 C11 124.1(6) . .
N1 C12 C13 113.5(5) . .
C11 C12 C13 122.4(6) . .
N2 C13 S1 115.8(4) . .
N2 C13 C12 121.3(5) . .
C12 C13 S1 122.9(5) . .
N2 C14 H14 123.0 . .
C15 C14 N2 114.0(6) . .
C15 C14 H14 123.0 . .
C14 C15 S1 110.0(4) . .
C14 C15 C16 128.4(6) . .
C16 C15 S1 121.6(5) . .
C15 C16 S2 119.5(4) . .
C17 C16 S2 108.8(4) . .
C17 C16 C15 131.5(6) . .
N4 C17 H17 122.0 3_675 .
C16 C17 N4 116.1(5) . 3_675
C16 C17 H17 122.0 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
C18 C19 C22 117.0(6) . .
C18 C19 C24 117.3(6) . .
C20 C19 C18 111.3(7) . .
C20 C19 C22 111.5(6) . .
C20 C19 C24 111.3(6) . .
C22 C19 C24 86.2(5) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
H21A C21 H21B 108.0 . .
C22 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
C26 C21 H21A 109.4 . .
C26 C21 H21B 109.4 . .
C26 C21 C22 111.4(5) . .
C19 C22 H22 115.2 . .
C19 C22 C23 88.1(5) . .
C21 C22 C19 112.6(5) . .
C21 C22 H22 115.2 . .
C21 C22 C23 107.6(6) . .
C23 C22 H22 115.2 . .
C22 C23 H23A 114.4 . .
C22 C23 H23B 114.4 . .
C22 C23 C24 85.3(5) . .
H23A C23 H23B 111.6 . .
C24 C23 H23A 114.4 . .
C24 C23 H23B 114.4 . .
C19 C24 C23 85.7(5) . .
C19 C24 H24 116.3 . .
C23 C24 H24 116.3 . .
C25 C24 C19 111.2(5) . .
C25 C24 C23 106.7(5) . .
C25 C24 H24 116.3 . .
N3 C25 C24 121.8(5) . .
N3 C25 C26 121.0(5) . .
C26 C25 C24 117.2(5) . .
C25 C26 C21 117.1(6) . .
C27 C26 C21 123.5(6) . .
C27 C26 C25 119.3(5) . .
C26 C27 H27 120.2 . .
C26 C27 C28 119.5(5) . .
C28 C27 H27 120.2 . .
C27 C28 H28 120.6 . .
C29 C28 C27 118.8(5) . .
C29 C28 H28 120.6 . .
N3 C29 C28 123.0(5) . .
N3 C29 C30 115.3(5) . .
C28 C29 C30 121.5(5) . .
N4 C30 S2 115.0(4) . 2_765
N4 C30 C29 120.6(5) . .
C29 C30 S2 124.4(4) . 2_765
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C31 H31A 109.5 . .
C33 C31 H31B 109.5 . .
C33 C31 H31C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
C31 C33 C32 107.7(10) . .
C31 C33 C37 119.1(7) . .
C35 C33 C31 118.3(9) . .
C35 C33 C32 112.5(8) . .
C35 C33 C37 87.0(6) . .
C37 C33 C32 111.2(7) . .
H34A C34 H34B 108.0 . .
C35 C34 H34A 109.3 . .
C35 C34 H34B 109.3 . .
C35 C34 C39 111.5(7) . .
C39 C34 H34A 109.3 . .
C39 C34 H34B 109.3 . .
C33 C35 C34 111.4(8) . .
C33 C35 H35 115.4 . .
C34 C35 H35 115.4 . .
C36 C35 C33 87.0(7) . .
C36 C35 C34 109.0(8) . .
C36 C35 H35 115.4 . .
C35 C36 H36A 114.1 . .
C35 C36 H36B 114.1 . .
C35 C36 C37 87.2(6) . .
H36A C36 H36B 111.3 . .
C37 C36 H36A 114.1 . .
C37 C36 H36B 114.1 . .
C33 C37 C36 84.8(6) . .
C33 C37 H37 116.3 . .
C36 C37 H37 116.3 . .
C38 C37 C33 110.6(6) . .
C38 C37 C36 108.2(6) . .
C38 C37 H37 116.3 . .
N5 C38 C37 122.1(5) . .
N5 C38 C39 121.8(6) . .
C39 C38 C37 116.1(6) . .
C38 C39 C34 116.2(7) . .
C40 C39 C34 124.0(7) . .
C40 C39 C38 119.5(7) . .
C39 C40 H40 120.4 . .
C39 C40 C41 119.2(7) . .
C41 C40 H40 120.4 . .
C40 C41 H41 120.9 . .
C42 C41 C40 118.3(8) . .
C42 C41 H41 120.9 . .
N5 C42 C41 123.6(6) . .
N5 C42 C43 114.8(5) . .
C41 C42 C43 121.5(7) . .
N6 C43 S3 113.5(4) . .
N6 C43 C42 121.9(6) . .
C42 C43 S3 124.6(5) . .
N6 C44 H44 121.8 . .
C45 C44 N6 116.5(5) . .
C45 C44 H44 121.8 . .
C44 C45 S3 108.9(4) . .
C44 C45 C46 129.5(5) . .
C46 C45 S3 121.6(4) . .
C45 C46 S4 120.9(4) . .
C47 C46 S4 110.0(5) . .
C47 C46 C45 129.0(5) . .
N7 C47 C46 114.9(5) . .
N7 C47 H47 122.5 . .
C46 C47 H47 122.5 . .
N7 C48 S4 114.0(4) . .
N7 C48 C49 121.7(5) . .
C49 C48 S4 124.3(4) . .
N8 C49 C48 114.4(5) . .
C50 C49 N8 122.9(6) . .
C50 C49 C48 122.7(6) . .
C49 C50 H50 120.3 . .
C49 C50 C51 119.4(6) . .
C51 C50 H50 120.3 . .
C50 C51 H51 120.4 . .
C52 C51 C50 119.3(6) . .
C52 C51 H51 120.4 . .
C51 C52 C53 119.3(6) . .
C51 C52 C57 124.1(6) . .
C53 C52 C57 116.7(6) . .
N8 C53 C52 121.5(6) . .
N8 C53 C54 121.4(5) . .
C52 C53 C54 117.1(6) . .
C53 C54 H54 116.5 . .
C53 C54 C55 107.7(5) . .
C53 C54 C58 108.5(6) . .
C55 C54 H54 116.5 . .
C58 C54 H54 116.5 . .
C58 C54 C55 87.2(5) . .
C54 C55 H55A 114.5 . .
C54 C55 H55B 114.5 . .
H55A C55 H55B 111.7 . .
C56 C55 C54 84.6(6) . .
C56 C55 H55A 114.5 . .
C56 C55 H55B 114.5 . .
C55 C56 H56 115.0 . .
C57 C56 C55 107.9(6) . .
C57 C56 H56 115.0 . .
C57 C56 C58 111.7(7) . .
C58 C56 C55 89.3(6) . .
C58 C56 H56 115.0 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
C56 C57 C52 110.9(5) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 108.1 . .
C54 C58 C59 109.3(8) . .
C56 C58 C54 85.9(6) . .
C56 C58 C59 112.0(8) . .
C60 C58 C54 117.8(7) . .
C60 C58 C56 120.8(8) . .
C60 C58 C59 109.2(9) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C61 H61A 109.5 . .
C63 C61 H61B 109.5 . .
C63 C61 H61C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
C61 C63 C67 110.4(6) . .
C62 C63 C61 109.7(6) . .
C62 C63 C65 119.0(7) . .
C62 C63 C67 119.0(5) . .
C65 C63 C61 111.2(5) . .
C65 C63 C67 85.5(5) . .
H64A C64 H64B 107.8 . .
C65 C64 H64A 109.1 . .
C65 C64 H64B 109.1 . .
C65 C64 C69 112.4(6) . .
C69 C64 H64A 109.1 . .
C69 C64 H64B 109.1 . .
C63 C65 H65 115.0 . .
C64 C65 C63 111.9(6) . .
C64 C65 H65 115.0 . .
C64 C65 C66 108.4(7) . .
C66 C65 C63 88.5(6) . .
C66 C65 H65 115.0 . .
C65 C66 H66A 114.4 . .
C65 C66 H66B 114.4 . .
C65 C66 C67 85.7(5) . .
H66A C66 H66B 111.5 . .
C67 C66 H66A 114.4 . .
C67 C66 H66B 114.4 . .
C63 C67 C66 86.4(5) . .
C63 C67 H67 116.6 . .
C66 C67 H67 116.6 . .
C68 C67 C63 109.9(5) . .
C68 C67 C66 106.7(5) . .
C68 C67 H67 116.6 . .
N9 C68 C67 120.8(5) . .
N9 C68 C69 121.2(6) . .
C69 C68 C67 117.8(5) . .
C68 C69 C64 115.0(6) . .
C70 C69 C64 125.7(7) . .
C70 C69 C68 119.3(6) . .
C69 C70 H70 119.5 . .
C69 C70 C71 120.9(7) . .
C71 C70 H70 119.5 . .
C70 C71 H71 120.8 . .
C72 C71 C70 118.3(6) . .
C72 C71 H71 120.8 . .
N9 C72 C73 113.7(5) . .
C71 C72 N9 123.3(5) . .
C71 C72 C73 123.0(6) . .
N10 C73 S5 115.4(4) . .
N10 C73 C72 120.5(5) . .
C72 C73 S5 124.1(5) . .
N10 C74 H74 123.4 . .
C75 C74 N10 113.1(5) . .
C75 C74 H74 123.4 . .
C74 C75 S5 110.9(4) . .
C74 C75 C90 128.3(6) . 3_665
C90 C75 S5 120.8(5) 3_665 .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C76 H76A 109.5 . .
C78 C76 H76B 109.5 . .
C78 C76 H76C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
C76 C78 C77 109.6(8) . .
C76 C78 C80 118.8(8) . .
C76 C78 C82 118.2(6) . .
C77 C78 C80 112.1(7) . .
C77 C78 C82 110.2(7) . .
C80 C78 C82 86.2(5) . .
H79A C79 H79B 108.0 . .
C80 C79 H79A 109.3 . .
C80 C79 H79B 109.3 . .
C80 C79 C84 111.5(6) . .
C84 C79 H79A 109.3 . .
C84 C79 H79B 109.3 . .
C78 C80 H80 115.4 . .
C79 C80 C78 112.3(6) . .
C79 C80 H80 115.4 . .
C79 C80 C81 106.7(7) . .
C81 C80 C78 88.5(6) . .
C81 C80 H80 115.4 . .
C80 C81 H81A 114.1 . .
C80 C81 H81B 114.1 . .
C80 C81 C82 87.4(5) . .
H81A C81 H81B 111.3 . .
C82 C81 H81A 114.1 . .
C82 C81 H81B 114.1 . .
C78 C82 H82 117.4 . .
C81 C82 C78 85.1(5) . .
C81 C82 H82 117.4 . .
C83 C82 C78 109.2(6) . .
C83 C82 C81 105.6(5) . .
C83 C82 H82 117.4 . .
N11 C83 C82 119.9(5) . .
N11 C83 C84 123.0(6) . .
C84 C83 C82 117.1(5) . .
C83 C84 C79 117.6(6) . .
C85 C84 C79 123.0(6) . .
C85 C84 C83 119.4(6) . .
C84 C85 H85 120.4 . .
C84 C85 C86 119.2(6) . .
C86 C85 H85 120.4 . .
C85 C86 H86 120.6 . .
C85 C86 C87 118.8(6) . .
C87 C86 H86 120.6 . .
N11 C87 C86 122.7(5) . .
N11 C87 C88 115.2(5) . .
C86 C87 C88 122.1(5) . .
N12 C88 S6 113.8(4) . .
N12 C88 C87 121.4(5) . .
C87 C88 S6 124.9(4) . .
N12 C89 H89 122.3 . .
C90 C89 N12 115.4(5) . .
C90 C89 H89 122.3 . .
C75 C90 S6 120.6(4) 2_655 .
C89 C90 S6 109.6(4) . .
C89 C90 C75 129.6(6) . 2_655
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C93 C91 H91A 109.5 . .
C93 C91 H91B 109.5 . .
C93 C91 H91C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C93 C92 H92A 109.5 . .
C93 C92 H92B 109.5 . .
C93 C92 H92C 109.5 . .
C91 C93 C95 120.5(8) . .
C91 C93 C97 118.3(6) . .
C92 C93 C91 106.9(8) . .
C92 C93 C95 113.2(7) . .
C92 C93 C97 111.4(7) . .
C95 C93 C97 85.4(6) . .
H94A C94 H94B 108.1 . .
C95 C94 H94A 109.5 . .
C95 C94 H94B 109.5 . .
C99 C94 H94A 109.5 . .
C99 C94 H94B 109.5 . .
C99 C94 C95 110.7(7) . .
C93 C95 H95 115.3 . .
C93 C95 C96 87.3(6) . .
C94 C95 C93 112.8(7) . .
C94 C95 H95 115.3 . .
C94 C95 C96 107.5(8) . .
C96 C95 H95 115.3 . .
C95 C96 H96A 114.4 . .
C95 C96 H96B 114.4 . .
H96A C96 H96B 111.6 . .
C97 C96 C95 85.2(6) . .
C97 C96 H96A 114.4 . .
C97 C96 H96B 114.4 . .
C93 C97 H97 116.1 . .
C96 C97 C93 87.5(5) . .
C96 C97 H97 116.1 . .
C98 C97 C93 110.1(6) . .
C98 C97 C96 107.2(6) . .
C98 C97 H97 116.1 . .
N13 C98 C97 120.9(5) . .
N13 C98 C99 122.5(6) . .
C99 C98 C97 116.5(5) . .
C98 C99 C94 118.7(7) . .
C100 C99 C94 122.7(7) . .
C100 C99 C98 118.6(6) . .
C99 C100 H100 120.2 . .
C99 C100 C101 119.7(7) . .
C101 C100 H100 120.2 . .
C100 C101 H101 120.5 . .
C102 C101 C100 119.1(7) . .
C102 C101 H101 120.5 . .
N13 C102 C101 122.5(6) . .
N13 C102 C103 115.0(5) . .
C101 C102 C103 122.5(6) . .
N14 C103 S7 114.0(4) . .
N14 C103 C102 120.7(5) . .
C102 C103 S7 125.3(4) . .
N14 C104 H104 122.3 . .
N14 C104 C105 115.4(5) . .
C105 C104 H104 122.3 . .
C104 C105 S7 109.0(4) . .
C104 C105 C106 128.1(5) . .
C106 C105 S7 122.9(5) . .
C105 C106 S8 120.7(4) . .
C107 C106 S8 110.0(4) . .
C107 C106 C105 129.3(6) . .
N15 C107 H107 123.0 . .
C106 C107 N15 114.1(5) . .
C106 C107 H107 123.0 . .
N15 C108 S8 114.7(4) . .
N15 C108 C109 121.3(5) . 3_665
C109 C108 S8 124.0(4) 3_665 .
N16 C109 C108 115.2(5) . 2_655
N16 C109 C110 122.3(5) . .
C110 C109 C108 122.5(5) . 2_655
C109 C110 H110 120.6 . .
C111 C110 C109 118.8(6) . .
C111 C110 H110 120.6 . .
C110 C111 H111 120.2 . .
C110 C111 C112 119.5(5) . .
C112 C111 H111 120.2 . .
C111 C112 C113 119.2(5) . .
C111 C112 C117 124.0(5) . .
C113 C112 C117 116.8(5) . .
N16 C113 C112 122.0(5) . .
N16 C113 C114 121.6(5) . .
C112 C113 C114 116.4(5) . .
C113 C114 H114 116.0 . .
C113 C114 C115 108.8(5) . .
C113 C114 C118 108.7(5) . .
C115 C114 H114 116.0 . .
C115 C114 C118 87.9(4) . .
C118 C114 H114 116.0 . .
C114 C115 H11A 114.2 . .
C114 C115 H11B 114.2 . .
C114 C115 C116 86.4(5) . .
H11A C115 H11B 111.4 . .
C116 C115 H11A 114.2 . .
C116 C115 H11B 114.2 . .
C115 C116 H116 114.9 . .
C115 C116 C118 88.0(5) . .
C117 C116 C115 108.3(5) . .
C117 C116 H116 114.9 . .
C117 C116 C118 112.8(5) . .
C118 C116 H116 114.9 . .
C112 C117 H11C 109.4 . .
C112 C117 H11D 109.4 . .
C116 C117 C112 111.1(5) . .
C116 C117 H11C 109.4 . .
C116 C117 H11D 109.4 . .
H11C C117 H11D 108.0 . .
C116 C118 C114 83.7(5) . .
C119 C118 C114 117.9(5) . .
C119 C118 C116 117.6(6) . .
C120 C118 C114 111.9(6) . .
C120 C118 C116 112.6(6) . .
C120 C118 C119 110.7(7) . .
C118 C119 H11E 109.5 . .
C118 C119 H11F 109.5 . .
C118 C119 H11G 109.5 . .
H11E C119 H11F 109.5 . .
H11E C119 H11G 109.5 . .
H11F C119 H11G 109.5 . .
C118 C120 H12A 109.5 . .
C118 C120 H12B 109.5 . .
C118 C120 H12C 109.5 . .
H12A C120 H12B 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
O1 Cl1 O3 107.0(6) . .
O1 Cl1 O4 113.0(5) . .
O2 Cl1 O1 111.7(5) . .
O2 Cl1 O3 106.1(6) . .
O2 Cl1 O4 112.4(5) . .
O4 Cl1 O3 106.0(5) . .
O5 Cl2 O8 109.4(4) . .
O6 Cl2 O5 106.2(5) . .
O6 Cl2 O8 109.8(5) . .
O7 Cl2 O5 108.8(6) . .
O7 Cl2 O6 112.3(5) . .
O7 Cl2 O8 110.2(6) . .
O9 Cl3 O9 112.8(4) . 3
O9 Cl3 O9 112.8(4) . 2
O9 Cl3 O9 112.8(4) 3 2
O10 Cl3 O9 105.9(5) . 2
O10 Cl3 O9 105.9(5) . .
O10 Cl3 O9 105.9(5) . 3
O11 Cl4 O13 104.3(6) . .
O12 Cl4 O11 112.0(6) . .
O12 Cl4 O13 108.3(5) . .
O14 Cl4 O11 112.8(6) . .
O14 Cl4 O12 113.3(6) . .
O14 Cl4 O13 105.5(6) . .
O15 Cl5 O16 115.2(5) . .
O15 Cl5 O17 115.7(5) . .
O15 Cl5 O18 104.2(6) . .
O16 Cl5 O17 114.2(4) . .
O16 Cl5 O18 102.8(6) . .
O17 Cl5 O18 102.3(5) . .
O19 Cl6 O20 104.4(6) . .
O19 Cl6 O21 110.4(5) . .
O21 Cl6 O20 107.9(5) . .
O22 Cl6 O19 113.0(6) . .
O22 Cl6 O20 108.3(6) . .
O22 Cl6 O21 112.4(5) . .
N1S C1S C2S 180.000(3) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H3SA C3S H3SB 108.1 . .
Cl7 C3S H3SA 109.5 . .
Cl7 C3S H3SB 109.5 . .
Cl8 C3S H3SA 109.5 . .
Cl8 C3S H3SB 109.5 . .
Cl8 C3S Cl7 110.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.183(5) .
Ni1 N2 2.066(5) .
Ni1 N3 2.176(4) .
Ni1 N4 2.102(5) .
Ni1 N5 2.205(5) .
Ni1 N6 2.082(5) .
Ni2 N7 2.080(5) .
Ni2 N7 2.080(5) 2_765
Ni2 N7 2.080(5) 3_675
Ni2 N8 2.195(4) .
Ni2 N8 2.195(5) 2_765
Ni2 N8 2.195(4) 3_675
Ni3 N9 2.159(5) .
Ni3 N10 2.076(4) .
Ni3 N11 2.192(4) .
Ni3 N12 2.075(4) .
Ni3 N13 2.200(4) .
Ni3 N14 2.073(4) .
Ni4 N15 2.080(4) .
Ni4 N15 2.080(4) 3_665
Ni4 N15 2.080(4) 2_655
Ni4 N16 2.221(4) 2_655
Ni4 N16 2.221(4) 3_665
Ni4 N16 2.221(4) .
S1 C13 1.727(6) .
S1 C15 1.728(7) .
S2 C16 1.740(6) .
S2 C30 1.700(5) 3_675
S3 C43 1.716(6) .
S3 C45 1.726(6) .
S4 C46 1.720(6) .
S4 C48 1.708(6) .
S5 C73 1.708(6) .
S5 C75 1.740(7) .
S6 C88 1.720(5) .
S6 C90 1.726(6) .
S7 C103 1.714(6) .
S7 C105 1.719(6) .
S8 C106 1.736(6) .
S8 C108 1.705(5) .
N1 C8 1.333(8) .
N1 C12 1.351(8) .
N2 C13 1.266(8) .
N2 C14 1.376(7) .
N3 C25 1.345(7) .
N3 C29 1.359(7) .
N4 C17 1.355(7) 2_765
N4 C30 1.292(7) .
N5 C38 1.330(8) .
N5 C42 1.350(9) .
N6 C43 1.316(7) .
N6 C44 1.359(7) .
N7 C47 1.361(8) .
N7 C48 1.327(7) .
N8 C49 1.371(8) .
N8 C53 1.341(8) .
N9 C68 1.362(7) .
N9 C72 1.375(7) .
N10 C73 1.290(8) .
N10 C74 1.391(7) .
N11 C83 1.352(7) .
N11 C87 1.363(7) .
N12 C88 1.321(7) .
N12 C89 1.383(7) .
N13 C98 1.351(7) .
N13 C102 1.351(8) .
N14 C103 1.313(7) .
N14 C104 1.363(7) .
N15 C107 1.380(7) .
N15 C108 1.299(7) .
N16 C109 1.362(7) .
N16 C113 1.335(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C3 1.494(11) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C3 1.556(9) .
C3 C5 1.557(10) .
C3 C7 1.591(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.543(11) .
C4 C9 1.515(10) .
C5 H5 1.0000 .
C5 C6 1.552(12) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.537(8) .
C7 H7 1.0000 .
C7 C8 1.456(9) .
C8 C9 1.424(10) .
C9 C10 1.402(11) .
C10 H10 0.9500 .
C10 C11 1.375(11) .
C11 H11 0.9500 .
C11 C12 1.399(10) .
C12 C13 1.494(8) .
C14 H14 0.9500 .
C14 C15 1.368(9) .
C15 C16 1.458(8) .
C16 C17 1.340(9) .
C17 N4 1.355(7) 3_675
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C18 C19 1.540(11) .
C19 C20 1.523(11) .
C19 C22 1.554(9) .
C19 C24 1.580(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.530(10) .
C21 C26 1.510(8) .
C22 H22 1.0000 .
C22 C23 1.558(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.602(8) .
C24 H24 1.0000 .
C24 C25 1.465(8) .
C25 C26 1.435(8) .
C26 C27 1.360(9) .
C27 H27 0.9500 .
C27 C28 1.388(9) .
C28 H28 0.9500 .
C28 C29 1.384(8) .
C29 C30 1.475(7) .
C30 S2 1.700(5) 2_765
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31 C33 1.521(14) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C33 1.558(14) .
C33 C35 1.516(13) .
C33 C37 1.540(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.531(14) .
C34 C39 1.540(10) .
C35 H35 1.0000 .
C35 C36 1.505(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.546(9) .
C37 H37 1.0000 .
C37 C38 1.506(10) .
C38 C39 1.425(9) .
C39 C40 1.329(13) .
C40 H40 0.9500 .
C40 C41 1.410(11) .
C41 H41 0.9500 .
C41 C42 1.362(10) .
C42 C43 1.451(9) .
C44 H44 0.9500 .
C44 C45 1.345(8) .
C45 C46 1.454(8) .
C46 C47 1.362(9) .
C47 H47 0.9500 .
C48 C49 1.446(8) .
C49 C50 1.369(9) .
C50 H50 0.9500 .
C50 C51 1.389(10) .
C51 H51 0.9500 .
C51 C52 1.358(11) .
C52 C53 1.431(8) .
C52 C57 1.529(9) .
C53 C54 1.470(9) .
C54 H54 1.0000 .
C54 C55 1.592(9) .
C54 C58 1.574(10) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.563(12) .
C56 H56 1.0000 .
C56 C57 1.515(11) .
C56 C58 1.543(11) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.574(13) .
C58 C60 1.460(14) .
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 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61 C63 1.563(10) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C62 C63 1.498(10) .
C63 C65 1.549(10) .
C63 C67 1.565(9) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.499(12) .
C64 C69 1.522(9) .
C65 H65 1.0000 .
C65 C66 1.531(12) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.575(8) .
C67 H67 1.0000 .
C67 C68 1.479(8) .
C68 C69 1.426(9) .
C69 C70 1.321(11) .
C70 H70 0.9500 .
C70 C71 1.394(10) .
C71 H71 0.9500 .
C71 C72 1.359(9) .
C72 C73 1.470(8) .
C74 H74 0.9500 .
C74 C75 1.354(8) .
C75 C90 1.463(7) 3_665
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C76 C78 1.518(12) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C77 C78 1.523(13) .
C78 C80 1.539(11) .
C78 C82 1.589(9) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C79 C80 1.519(12) .
C79 C84 1.521(9) .
C80 H80 1.0000 .
C80 C81 1.523(12) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 C82 1.569(8) .
C82 H82 1.0000 .
C82 C83 1.509(9) .
C83 C84 1.395(9) .
C84 C85 1.374(11) .
C85 H85 0.9500 .
C85 C86 1.384(10) .
C86 H86 0.9500 .
C86 C87 1.402(9) .
C87 C88 1.438(8) .
C89 H89 0.9500 .
C89 C90 1.354(8) .
C90 C75 1.463(7) 2_655
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C91 C93 1.538(12) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C92 C93 1.522(13) .
C93 C95 1.560(13) .
C93 C97 1.571(9) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 C95 1.520(13) .
C94 C99 1.501(10) .
C95 H95 1.0000 .
C95 C96 1.576(12) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C96 C97 1.560(9) .
C97 H97 1.0000 .
C97 C98 1.491(9) .
C98 C99 1.391(9) .
C99 C100 1.355(12) .
C100 H100 0.9500 .
C100 C101 1.390(11) .
C101 H101 0.9500 .
C101 C102 1.365(9) .
C102 C103 1.452(8) .
C104 H104 0.9500 .
C104 C105 1.373(8) .
C105 C106 1.440(8) .
C106 C107 1.354(8) .
C107 H107 0.9500 .
C108 C109 1.460(8) 3_665
C109 C108 1.460(8) 2_655
C109 C110 1.389(9) .
C110 H110 0.9500 .
C110 C111 1.371(10) .
C111 H111 0.9500 .
C111 C112 1.373(9) .
C112 C113 1.399(8) .
C112 C117 1.550(9) .
C113 C114 1.492(8) .
C114 H114 1.0000 .
C114 C115 1.537(8) .
C114 C118 1.586(8) .
C115 H11A 0.9900 .
C115 H11B 0.9900 .
C115 C116 1.543(9) .
C116 H116 1.0000 .
C116 C117 1.483(9) .
C116 C118 1.576(9) .
C117 H11C 0.9900 .
C117 H11D 0.9900 .
C118 C119 1.521(10) .
C118 C120 1.506(10) .
C119 H11E 0.9800 .
C119 H11F 0.9800 .
C119 H11G 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
Cl1 O1 1.397(7) .
Cl1 O2 1.386(7) .
Cl1 O3 1.468(9) .
Cl1 O4 1.420(7) .
Cl2 O5 1.437(7) .
Cl2 O6 1.426(7) .
Cl2 O7 1.393(8) .
Cl2 O8 1.442(7) .
Cl3 O9 1.440(9) 2
Cl3 O9 1.440(9) 3
Cl3 O9 1.440(9) .
Cl3 O10 1.350(15) .
Cl4 O11 1.410(6) .
Cl4 O12 1.405(6) .
Cl4 O13 1.471(6) .
Cl4 O14 1.387(7) .
Cl5 O15 1.379(6) .
Cl5 O16 1.395(6) .
Cl5 O17 1.401(5) .
Cl5 O18 1.512(7) .
Cl6 O19 1.412(6) .
Cl6 O20 1.460(7) .
Cl6 O21 1.420(5) .
Cl6 O22 1.378(6) .
N1S C1S 1.151(10) .
C1S C2S 1.479(10) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S Cl7 1.767(9) .
C3S Cl8 1.751(9) .
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 0.000 0.000 0.450 96 41 ' '
2 0.207 0.543 -0.010 3173 805 ' '
3 0.667 0.333 0.948 93 49 ' '
