#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318340.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_4318340
loop_
_publ_author_name
'Chen-Yu Yeh'
'Yi-Li Chiang'
'Gene-Hsiang Lee'
'Shie-Ming Peng'
_publ_contact_author
;
Shie-Ming Peng
Department of Chemistry, National Taiwan University, Taipei, Taiwan
;
_publ_contact_author_email       smpeng@mail.ch.ntu.edu.tw
_publ_section_title
;
 Unsymmetrical Linear Pentanuclear Nickel String Complexes:
 [Ni5(tpda)4(H2O)(BF4)](BF4)2 and [Ni5(tpda)4(SO3CF3)2](SO3CF3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4096
_journal_page_last               4098
_journal_paper_doi               10.1021/ic025582v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C64 H53 Cl2 F9 N20 Ni5 O12.5 S3'
_chemical_formula_weight         1933.89
_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                 102.5688(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.1894(7)
_cell_length_b                   17.0770(3)
_cell_length_c                   21.2117(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     14916.1(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         13104
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1663P)²+501.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2781
_refine_ls_wR_factor_ref         0.3338
_reflns_number_gt                8112
_reflns_number_total             13104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025582v_s1_2.cif
_cod_data_source_block           '[Ni5(tpda)4(SO3CF3)2](SO3CF3)(Compound2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C64 H53 Cl2 F9 N20 Ni5 O12.50 S3'
_cod_database_code               4318340
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 -0.31283(4) 1.57102(8) -0.12921(6) 0.0308(4) Uani 1 1 d . . .
Ni2 Ni -0.33554(3) 1.65974(7) -0.21190(6) 0.0289(3) Uani 1 1 d . . .
Ni3 Ni -0.35758(3) 1.74597(7) -0.29117(6) 0.0280(3) Uani 1 1 d . . .
Ni4 Ni -0.37951(3) 1.83081(8) -0.36938(6) 0.0305(4) Uani 1 1 d . . .
Ni5 Ni -0.40263(4) 1.91774(8) -0.44925(6) 0.0322(4) Uani 1 1 d . . .
N1 N -0.2947(2) 1.5179(5) -0.2025(4) 0.036(2) Uani 1 1 d . . .
N2 N -0.3332(3) 1.5852(6) -0.2764(5) 0.045(2) Uani 1 1 d . . .
N3 N -0.3696(2) 1.6608(5) -0.3498(4) 0.0289(19) Uani 1 1 d . . .
N4 N -0.4034(3) 1.7485(6) -0.4138(5) 0.054(3) Uani 1 1 d . . .
N5 N -0.4381(2) 1.8430(5) -0.4699(4) 0.037(2) Uani 1 1 d . . .
N6 N -0.3366(2) 1.6408(5) -0.0732(4) 0.036(2) Uani 1 1 d . . .
N7 N -0.3381(3) 1.7381(6) -0.1519(5) 0.045(3) Uani 1 1 d . . .
N8 N -0.3454(2) 1.8305(5) -0.2329(4) 0.0295(19) Uani 1 1 d . . .
N9 N -0.3536(3) 1.9117(6) -0.3224(5) 0.046(3) Uani 1 1 d . . .
N10 N -0.3645(2) 1.9822(5) -0.4188(4) 0.033(2) Uani 1 1 d . . .
N11 N -0.2743(2) 1.6507(5) -0.1132(4) 0.035(2) Uani 1 1 d . . .
N12 N -0.2944(3) 1.6971(6) -0.2182(5) 0.045(2) Uani 1 1 d . . .
N13 N -0.3171(2) 1.7533(5) -0.3166(4) 0.0284(19) Uani 1 1 d . . .
N14 N -0.3457(3) 1.8076(6) -0.4126(5) 0.045(2) Uani 1 1 d . . .
N15 N -0.3792(2) 1.8611(5) -0.5044(4) 0.035(2) Uani 1 1 d . . .
N16 N -0.3559(2) 1.5107(5) -0.1596(4) 0.038(2) Uani 1 1 d . . .
N17 N -0.3773(3) 1.6261(6) -0.2108(5) 0.046(2) Uani 1 1 d . . .
N18 N -0.3980(2) 1.7381(5) -0.2653(4) 0.0298(19) Uani 1 1 d . . .
N19 N -0.4126(3) 1.8520(6) -0.3252(5) 0.047(3) Uani 1 1 d . . .
N20 N -0.4226(2) 1.9671(5) -0.3838(4) 0.033(2) Uani 1 1 d . . .
C1 C -0.2700(3) 1.4675(7) -0.1879(6) 0.045(3) Uani 1 1 d . . .
H1A H -0.2625 1.4524 -0.1441 0.054 Uiso 1 1 calc R . .
C2 C -0.2547(4) 1.4363(7) -0.2340(6) 0.052(3) Uani 1 1 d . . .
H2A H -0.2373 1.4003 -0.2222 0.062 Uiso 1 1 calc R . .
C3 C -0.2657(4) 1.4595(7) -0.2983(6) 0.053(4) Uani 1 1 d . . .
H3A H -0.2554 1.4404 -0.3308 0.063 Uiso 1 1 calc R . .
C4 C -0.2911(3) 1.5092(7) -0.3139(6) 0.048(3) Uani 1 1 d . . .
H4A H -0.2983 1.5269 -0.3572 0.057 Uiso 1 1 calc R . .
C5 C -0.3069(4) 1.5348(7) -0.2658(6) 0.048(3) Uani 1 1 d . . .
C6 C -0.3559(3) 1.5899(7) -0.3350(6) 0.045(3) Uani 1 1 d . . .
C7 C -0.3648(4) 1.5253(8) -0.3755(6) 0.056(4) Uani 1 1 d . . .
H7A H -0.3572 1.4741 -0.3630 0.067 Uiso 1 1 calc R . .
C8 C -0.3855(4) 1.5401(8) -0.4354(6) 0.054(4) Uani 1 1 d . . .
H8A H -0.3906 1.4988 -0.4658 0.065 Uiso 1 1 calc R . .
C9 C -0.3989(4) 1.6140(8) -0.4515(6) 0.064(4) Uani 1 1 d . . .
H9A H -0.4129 1.6230 -0.4924 0.076 Uiso 1 1 calc R . .
C10 C -0.3915(4) 1.6739(7) -0.4066(6) 0.051(3) Uani 1 1 d . . .
C11 C -0.4347(3) 1.7679(9) -0.4490(7) 0.056(4) Uani 1 1 d . . .
C12 C -0.4612(4) 1.7169(9) -0.4593(8) 0.070(5) Uani 1 1 d . . .
H12A H -0.4585 1.6645 -0.4440 0.084 Uiso 1 1 calc R . .
C13 C -0.4906(4) 1.7425(10) -0.4911(8) 0.075(5) Uani 1 1 d . . .
H13A H -0.5088 1.7084 -0.4992 0.090 Uiso 1 1 calc R . .
C14 C -0.4938(4) 1.8227(10) -0.5126(8) 0.076(5) Uani 1 1 d . . .
H14A H -0.5142 1.8422 -0.5349 0.092 Uiso 1 1 calc R . .
C15 C -0.4679(3) 1.8693(9) -0.5010(7) 0.058(4) Uani 1 1 d . . .
H15A H -0.4703 1.9223 -0.5148 0.070 Uiso 1 1 calc R . .
C16 C -0.3417(3) 1.6167(7) -0.0166(6) 0.048(3) Uani 1 1 d . . .
H16A H -0.3324 1.5683 0.0002 0.058 Uiso 1 1 calc R . .
C17 C -0.3594(4) 1.6567(8) 0.0183(6) 0.056(4) Uani 1 1 d . . .
H17A H -0.3622 1.6365 0.0584 0.067 Uiso 1 1 calc R . .
C18 C -0.3734(3) 1.7280(7) -0.0045(6) 0.048(3) Uani 1 1 d . . .
H18A H -0.3866 1.7564 0.0185 0.057 Uiso 1 1 calc R . .
C19 C -0.3673(3) 1.7556(8) -0.0612(6) 0.051(3) Uani 1 1 d . . .
H19A H -0.3770 1.8032 -0.0788 0.061 Uiso 1 1 calc R . .
C20 C -0.3466(3) 1.7137(7) -0.0944(5) 0.046(3) Uani 1 1 d . . .
C21 C -0.3373(3) 1.8161(7) -0.1686(5) 0.042(3) Uani 1 1 d . . .
C22 C -0.3293(3) 1.8780(7) -0.1253(5) 0.041(3) Uani 1 1 d . . .
H22A H -0.3217 1.8678 -0.0805 0.049 Uiso 1 1 calc R . .
C23 C -0.3326(3) 1.9538(6) -0.1475(5) 0.037(3) Uani 1 1 d . . .
H23A H -0.3285 1.9962 -0.1179 0.044 Uiso 1 1 calc R . .
C24 C -0.3419(4) 1.9681(7) -0.2136(5) 0.048(3) Uani 1 1 d . . .
H24A H -0.3452 2.0202 -0.2294 0.058 Uiso 1 1 calc R . .
C25 C -0.3463(4) 1.9061(7) -0.2554(5) 0.049(3) Uani 1 1 d . . .
C26 C -0.3453(3) 1.9738(7) -0.3582(6) 0.046(3) Uani 1 1 d . . .
C27 C -0.3191(3) 2.0216(8) -0.3366(7) 0.055(3) Uani 1 1 d . . .
H27A H -0.3057 2.0142 -0.2948 0.066 Uiso 1 1 calc R . .
C28 C -0.3126(3) 2.0800(8) -0.3759(6) 0.052(3) Uani 1 1 d . . .
H28A H -0.2950 2.1148 -0.3606 0.062 Uiso 1 1 calc R . .
C29 C -0.3312(3) 2.0889(9) -0.4376(7) 0.058(4) Uani 1 1 d . . .
H29A H -0.3267 2.1295 -0.4650 0.069 Uiso 1 1 calc R . .
C30 C -0.3565(3) 2.0376(8) -0.4582(7) 0.053(3) Uani 1 1 d . . .
H30A H -0.3686 2.0411 -0.5014 0.063 Uiso 1 1 calc R . .
C31 C -0.2530(3) 1.6535(7) -0.0571(6) 0.049(3) Uani 1 1 d . . .
H31A H -0.2547 1.6166 -0.0245 0.059 Uiso 1 1 calc R . .
C32 C -0.2283(4) 1.7088(8) -0.0445(6) 0.053(3) Uani 1 1 d . . .
H32A H -0.2131 1.7082 -0.0042 0.063 Uiso 1 1 calc R . .
C33 C -0.2256(3) 1.7636(7) -0.0895(6) 0.047(3) Uani 1 1 d . . .
H33A H -0.2099 1.8041 -0.0802 0.056 Uiso 1 1 calc R . .
C34 C -0.2466(3) 1.7586(7) -0.1492(6) 0.048(3) Uani 1 1 d . . .
H34A H -0.2446 1.7944 -0.1824 0.058 Uiso 1 1 calc R . .
C35 C -0.2705(3) 1.7017(7) -0.1609(6) 0.047(3) Uani 1 1 d . . .
C36 C -0.2899(3) 1.7244(7) -0.2778(6) 0.038(3) Uani 1 1 d . . .
C37 C -0.2607(3) 1.7257(7) -0.2973(6) 0.044(3) Uani 1 1 d . . .
H37A H -0.2419 1.7026 -0.2711 0.053 Uiso 1 1 calc R . .
C38 C -0.2592(3) 1.7606(6) -0.3545(5) 0.038(3) Uani 1 1 d . . .
H38A H -0.2389 1.7640 -0.3668 0.046 Uiso 1 1 calc R . .
C39 C -0.2861(3) 1.7903(8) -0.3940(6) 0.049(3) Uani 1 1 d . . .
H39A H -0.2846 1.8158 -0.4330 0.059 Uiso 1 1 calc R . .
C40 C -0.3160(3) 1.7829(7) -0.3765(6) 0.043(3) Uani 1 1 d . . .
C41 C -0.3536(4) 1.8127(8) -0.4794(5) 0.049(3) Uani 1 1 d . . .
C42 C -0.3382(3) 1.7699(8) -0.5195(6) 0.053(3) Uani 1 1 d . . .
H42A H -0.3223 1.7321 -0.5017 0.064 Uiso 1 1 calc R . .
C43 C -0.3459(4) 1.7819(8) -0.5840(6) 0.054(3) Uani 1 1 d . . .
H43A H -0.3344 1.7553 -0.6114 0.065 Uiso 1 1 calc R . .
C44 C -0.3717(4) 1.8353(9) -0.6108(6) 0.065(4) Uani 1 1 d . . .
H44A H -0.3776 1.8457 -0.6559 0.078 Uiso 1 1 calc R . .
C45 C -0.3874(4) 1.8705(8) -0.5677(6) 0.060(4) Uani 1 1 d . . .
H45A H -0.4052 1.9038 -0.5847 0.072 Uiso 1 1 calc R . .
C46 C -0.3598(4) 1.4371(8) -0.1411(7) 0.058(4) Uani 1 1 d . . .
H46A H -0.3420 1.4117 -0.1138 0.069 Uiso 1 1 calc R . .
C47 C -0.3886(4) 1.3963(8) -0.1597(8) 0.067(4) Uani 1 1 d . . .
H47A H -0.3905 1.3449 -0.1439 0.081 Uiso 1 1 calc R . .
C48 C -0.4137(4) 1.4301(8) -0.2003(7) 0.059(4) Uani 1 1 d . . .
H48A H -0.4330 1.4012 -0.2169 0.071 Uiso 1 1 calc R . .
C49 C -0.4112(4) 1.5097(9) -0.2179(8) 0.072(5) Uani 1 1 d . . .
H49A H -0.4291 1.5351 -0.2450 0.086 Uiso 1 1 calc R . .
C50 C -0.3826(3) 1.5502(7) -0.1957(6) 0.049(3) Uani 1 1 d . . .
C51 C -0.4020(3) 1.6817(8) -0.2241(6) 0.046(3) Uani 1 1 d . . .
C52 C -0.4310(3) 1.6813(7) -0.1991(7) 0.048(3) Uani 1 1 d . . .
H52A H -0.4337 1.6451 -0.1667 0.057 Uiso 1 1 calc R . .
C53 C -0.4541(3) 1.7334(8) -0.2229(6) 0.053(3) Uani 1 1 d . . .
H53A H -0.4745 1.7287 -0.2111 0.063 Uiso 1 1 calc R . .
C54 C -0.4499(3) 1.7939(9) -0.2637(6) 0.055(4) Uani 1 1 d . . .
H54A H -0.4662 1.8325 -0.2773 0.066 Uiso 1 1 calc R . .
C55 C -0.4204(3) 1.7954(8) -0.2839(6) 0.046(3) Uani 1 1 d . . .
C56 C -0.4230(3) 1.9306(7) -0.3283(6) 0.046(3) Uani 1 1 d . . .
C57 C -0.4331(3) 1.9706(7) -0.2786(5) 0.041(3) Uani 1 1 d . . .
H57A H -0.4327 1.9449 -0.2387 0.049 Uiso 1 1 calc R . .
C58 C -0.4432(4) 2.0433(8) -0.2865(6) 0.058(4) Uani 1 1 d . . .
H58A H -0.4517 2.0687 -0.2539 0.070 Uiso 1 1 calc R . .
C59 C -0.4414(4) 2.0833(8) -0.3430(6) 0.058(4) Uani 1 1 d . . .
H59A H -0.4468 2.1372 -0.3484 0.070 Uiso 1 1 calc R . .
C60 C -0.4314(3) 2.0413(8) -0.3902(6) 0.050(3) Uani 1 1 d . . .
H60A H -0.4308 2.0671 -0.4296 0.060 Uiso 1 1 calc R . .
C61 C -0.2433(4) 1.4428(10) 0.0304(7) 0.064(4) Uani 1 1 d . . .
C62 C -0.4727(4) 2.0494(12) -0.6236(8) 0.077(5) Uani 1 1 d . . .
C63 C -0.3705(4) 1.2253(9) -0.2945(8) 0.061(4) Uiso 1 1 d D . .
S1 S -0.28467(9) 1.42865(19) -0.01587(15) 0.0475(8) Uani 1 1 d . . .
S2 S -0.43361(8) 2.0692(2) -0.57476(16) 0.0508(8) Uani 1 1 d . . .
S3 S -0.3383(2) 1.2969(6) -0.2763(5) 0.151(3) Uiso 1 1 d . . .
O1 O -0.2900(2) 1.4993(4) -0.0551(4) 0.0416(19) Uani 1 1 d . . .
O2 O -0.2822(3) 1.3589(5) -0.0525(5) 0.067(3) Uani 1 1 d . . .
O3 O -0.3051(2) 1.4235(5) 0.0305(4) 0.053(2) Uani 1 1 d . . .
O4 O -0.4279(2) 2.0041(5) -0.5302(4) 0.048(2) Uani 1 1 d . . .
O5 O -0.4124(2) 2.0751(6) -0.6172(4) 0.057(2) Uani 1 1 d . . .
O6 O -0.4381(3) 2.1446(6) -0.5408(6) 0.084(3) Uani 1 1 d . . .
O7 O -0.3163(4) 1.2706(10) -0.3173(8) 0.124(5) Uiso 1 1 d . . .
O8 O -0.3260(4) 1.2983(10) -0.2108(8) 0.116(5) Uiso 1 1 d . . .
O9 O -0.3561(5) 1.3692(12) -0.3009(9) 0.151(7) Uiso 1 1 d . . .
F1 F -0.2227(2) 1.4521(5) -0.0064(4) 0.065(2) Uani 1 1 d . . .
F2 F -0.2344(2) 1.3858(6) 0.0725(5) 0.095(3) Uani 1 1 d . . .
F3 F -0.2423(2) 1.5099(6) 0.0662(4) 0.082(3) Uani 1 1 d . . .
F4 F -0.4712(3) 1.9827(8) -0.6553(5) 0.103(4) Uani 1 1 d . . .
F5 F -0.4959(2) 2.0411(7) -0.5889(5) 0.084(3) Uani 1 1 d . . .
F6 F -0.4830(3) 2.1067(10) -0.6645(8) 0.166(8) Uani 1 1 d . . .
F7 F -0.3574(5) 1.1583(11) -0.2698(10) 0.196(8) Uiso 1 1 d D . .
F8 F -0.3949(4) 1.2447(8) -0.2627(7) 0.130(5) Uiso 1 1 d . . .
F9 F -0.3818(4) 1.2177(11) -0.3566(9) 0.167(6) Uiso 1 1 d . . .
O11 O -0.5070(4) 1.4204(10) -0.6560(8) 0.118(5) Uiso 1 1 d . . .
H11 H -0.5054 1.4764 -0.6449 0.177 Uiso 1 1 d . . .
H11' H -0.4938 1.3797 -0.6307 0.177 Uiso 1 1 d . . .
O12 O -0.4506(5) 1.4549(13) -0.5684(11) 0.172(8) Uiso 1 1 d . . .
H12 H -0.4486 1.4138 -0.5522 0.257 Uiso 1 1 d . . .
H12' H -0.4734 1.4793 -0.5620 0.257 Uiso 1 1 d . . .
O13 O -0.5403(9) 1.246(2) -0.3399(17) 0.275(15) Uiso 1 1 d . . .
H13 H -0.5516 1.2749 -0.3907 0.413 Uiso 1 1 d . . .
H13' H -0.5523 1.2336 -0.3035 0.413 Uiso 1 1 d . . .
O14 O -0.5000 1.247(4) -0.2500 0.34(3) Uiso 1 2 d S . .
C64 C -0.4419(7) 1.410(2) -0.368(2) 0.37(4) Uiso 1 1 d D . .
Cl1 Cl -0.40591(11) 1.4519(2) -0.32354(19) 0.0676(10) Uani 1 1 d D . .
Cl2 Cl -0.4644(10) 1.334(2) -0.342(2) 0.247(17) Uiso 0.33 1 d PD . .
Cl2' Cl -0.4327(13) 1.312(3) -0.378(3) 0.30(2) Uiso 0.33 1 d PD . .
Cl2" Cl -0.4309(10) 1.364(3) -0.4343(19) 0.232(15) Uiso 0.33 1 d PD . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ni1 N16 100.1(3) . . ?
O1 Ni1 N1 97.1(3) . . ?
N16 Ni1 N1 89.5(4) . . ?
O1 Ni1 N6 96.2(3) . . ?
N16 Ni1 N6 87.9(4) . . ?
N1 Ni1 N6 166.7(4) . . ?
O1 Ni1 N11 92.6(3) . . ?
N16 Ni1 N11 167.3(4) . . ?
N1 Ni1 N11 90.3(4) . . ?
N6 Ni1 N11 89.3(4) . . ?
O1 Ni1 Ni2 175.6(2) . . ?
N16 Ni1 Ni2 84.3(3) . . ?
N1 Ni1 Ni2 83.1(2) . . ?
N6 Ni1 Ni2 83.6(2) . . ?
N11 Ni1 Ni2 83.0(2) . . ?
N7 Ni2 N17 91.0(5) . . ?
N7 Ni2 N12 89.8(5) . . ?
N17 Ni2 N12 176.2(4) . . ?
N7 Ni2 N2 176.6(4) . . ?
N17 Ni2 N2 89.9(5) . . ?
N12 Ni2 N2 89.0(5) . . ?
N7 Ni2 Ni3 88.0(3) . . ?
N17 Ni2 Ni3 88.5(3) . . ?
N12 Ni2 Ni3 87.9(3) . . ?
N2 Ni2 Ni3 88.8(3) . . ?
N7 Ni2 Ni1 91.6(3) . . ?
N17 Ni2 Ni1 91.4(3) . . ?
N12 Ni2 Ni1 92.2(3) . . ?
N2 Ni2 Ni1 91.6(3) . . ?
Ni3 Ni2 Ni1 179.57(9) . . ?
N8 Ni3 N18 89.9(4) . . ?
N8 Ni3 N13 90.2(4) . . ?
N18 Ni3 N13 179.6(4) . . ?
N8 Ni3 N3 179.7(4) . . ?
N18 Ni3 N3 90.4(4) . . ?
N13 Ni3 N3 89.6(4) . . ?
N8 Ni3 Ni4 90.0(3) . . ?
N18 Ni3 Ni4 90.4(3) . . ?
N13 Ni3 Ni4 89.9(3) . . ?
N3 Ni3 Ni4 90.1(3) . . ?
N8 Ni3 Ni2 90.1(3) . . ?
N18 Ni3 Ni2 89.4(3) . . ?
N13 Ni3 Ni2 90.2(3) . . ?
N3 Ni3 Ni2 89.8(3) . . ?
Ni4 Ni3 Ni2 179.78(9) . . ?
N4 Ni4 N19 91.1(5) . . ?
N4 Ni4 N14 88.8(5) . . ?
N19 Ni4 N14 178.7(4) . . ?
N4 Ni4 N9 177.5(5) . . ?
N19 Ni4 N9 90.2(5) . . ?
N14 Ni4 N9 89.9(5) . . ?
N4 Ni4 Ni3 88.7(3) . . ?
N19 Ni4 Ni3 89.3(3) . . ?
N14 Ni4 Ni3 89.5(3) . . ?
N9 Ni4 Ni3 89.1(3) . . ?
N4 Ni4 Ni5 91.1(3) . . ?
N19 Ni4 Ni5 90.1(3) . . ?
N14 Ni4 Ni5 91.2(3) . . ?
N9 Ni4 Ni5 91.1(3) . . ?
Ni3 Ni4 Ni5 179.27(9) . . ?
N10 Ni5 N5 171.8(4) . . ?
N10 Ni5 N15 89.4(4) . . ?
N5 Ni5 N15 90.3(4) . . ?
N10 Ni5 N20 88.4(4) . . ?
N5 Ni5 N20 90.8(4) . . ?
N15 Ni5 N20 172.2(4) . . ?
N10 Ni5 Ni4 86.2(3) . . ?
N5 Ni5 Ni4 85.7(3) . . ?
N15 Ni5 Ni4 86.1(3) . . ?
N20 Ni5 Ni4 86.3(2) . . ?
N10 Ni5 O4 95.7(3) . . ?
N5 Ni5 O4 92.5(3) . . ?
N15 Ni5 O4 94.7(3) . . ?
N20 Ni5 O4 93.0(3) . . ?
Ni4 Ni5 O4 178.0(2) . . ?
C1 N1 C5 118.4(10) . . ?
C1 N1 Ni1 120.2(7) . . ?
C5 N1 Ni1 121.4(8) . . ?
C5 N2 C6 123.4(10) . . ?
C5 N2 Ni2 117.9(8) . . ?
C6 N2 Ni2 118.3(8) . . ?
C6 N3 C10 121.6(10) . . ?
C6 N3 Ni3 119.6(7) . . ?
C10 N3 Ni3 118.8(8) . . ?
C10 N4 C11 123.9(11) . . ?
C10 N4 Ni4 120.2(9) . . ?
C11 N4 Ni4 115.6(9) . . ?
C11 N5 C15 119.3(11) . . ?
C11 N5 Ni5 121.9(8) . . ?
C15 N5 Ni5 118.5(9) . . ?
C16 N6 C20 118.8(10) . . ?
C16 N6 Ni1 122.0(8) . . ?
C20 N6 Ni1 119.2(7) . . ?
C21 N7 C20 122.3(10) . . ?
C21 N7 Ni2 120.5(8) . . ?
C20 N7 Ni2 116.2(8) . . ?
C21 N8 C25 120.0(9) . . ?
C21 N8 Ni3 119.5(7) . . ?
C25 N8 Ni3 120.5(7) . . ?
C25 N9 C26 125.7(11) . . ?
C25 N9 Ni4 117.3(8) . . ?
C26 N9 Ni4 116.8(8) . . ?
C30 N10 C26 118.5(10) . . ?
C30 N10 Ni5 119.4(8) . . ?
C26 N10 Ni5 122.0(8) . . ?
C31 N11 C35 118.2(11) . . ?
C31 N11 Ni1 121.4(8) . . ?
C35 N11 Ni1 120.3(8) . . ?
C36 N12 C35 123.6(11) . . ?
C36 N12 Ni2 119.0(8) . . ?
C35 N12 Ni2 117.2(9) . . ?
C36 N13 C40 120.2(9) . . ?
C36 N13 Ni3 119.8(7) . . ?
C40 N13 Ni3 119.8(7) . . ?
C41 N14 C40 124.8(11) . . ?
C41 N14 Ni4 116.3(9) . . ?
C40 N14 Ni4 118.8(8) . . ?
C45 N15 C41 118.3(10) . . ?
C45 N15 Ni5 119.8(9) . . ?
C41 N15 Ni5 121.9(7) . . ?
C46 N16 C50 118.5(11) . . ?
C46 N16 Ni1 122.3(9) . . ?
C50 N16 Ni1 118.9(7) . . ?
C50 N17 C51 122.8(11) . . ?
C50 N17 Ni2 120.0(9) . . ?
C51 N17 Ni2 117.1(8) . . ?
C51 N18 C55 122.1(10) . . ?
C51 N18 Ni3 119.2(8) . . ?
C55 N18 Ni3 118.3(7) . . ?
C55 N19 C56 125.3(11) . . ?
C55 N19 Ni4 118.9(8) . . ?
C56 N19 Ni4 114.7(8) . . ?
C60 N20 C56 118.7(10) . . ?
C60 N20 Ni5 119.7(8) . . ?
C56 N20 Ni5 120.9(8) . . ?
N1 C1 C2 122.8(11) . . ?
C3 C2 C1 118.2(12) . . ?
C4 C3 C2 119.5(11) . . ?
C3 C4 C5 119.6(11) . . ?
N1 C5 N2 114.3(10) . . ?
N1 C5 C4 120.8(12) . . ?
N2 C5 C4 124.4(11) . . ?
N3 C6 N2 115.7(10) . . ?
N3 C6 C7 121.4(11) . . ?
N2 C6 C7 122.8(11) . . ?
C8 C7 C6 116.5(12) . . ?
C7 C8 C9 121.8(12) . . ?
C8 C9 C10 118.7(12) . . ?
N4 C10 N3 114.3(10) . . ?
N4 C10 C9 126.1(12) . . ?
N3 C10 C9 119.6(12) . . ?
N5 C11 C12 121.1(13) . . ?
N5 C11 N4 114.6(11) . . ?
C12 C11 N4 124.2(13) . . ?
C13 C12 C11 119.6(14) . . ?
C12 C13 C14 118.5(15) . . ?
C15 C14 C13 119.7(14) . . ?
C14 C15 N5 121.8(14) . . ?
N6 C16 C17 123.9(11) . . ?
C16 C17 C18 119.8(11) . . ?
C19 C18 C17 117.3(11) . . ?
C18 C19 C20 121.0(12) . . ?
N6 C20 N7 116.1(10) . . ?
N6 C20 C19 118.3(11) . . ?
N7 C20 C19 125.3(11) . . ?
N8 C21 N7 114.7(10) . . ?
N8 C21 C22 120.0(10) . . ?
N7 C21 C22 125.3(10) . . ?
C23 C22 C21 119.8(10) . . ?
C22 C23 C24 119.7(10) . . ?
C25 C24 C23 119.0(10) . . ?
N8 C25 C24 121.0(10) . . ?
N8 C25 N9 113.7(10) . . ?
C24 C25 N9 125.2(11) . . ?
C27 C26 N10 121.4(11) . . ?
C27 C26 N9 123.5(12) . . ?
N10 C26 N9 115.1(11) . . ?
C26 C27 C28 119.0(12) . . ?
C27 C28 C29 120.8(13) . . ?
C30 C29 C28 118.2(12) . . ?
N10 C30 C29 122.0(12) . . ?
N11 C31 C32 122.1(12) . . ?
C33 C32 C31 120.4(12) . . ?
C32 C33 C34 117.8(12) . . ?
C33 C34 C35 120.3(12) . . ?
N11 C35 C34 120.8(11) . . ?
N11 C35 N12 115.3(11) . . ?
C34 C35 N12 123.6(12) . . ?
N13 C36 C37 120.3(10) . . ?
N13 C36 N12 114.2(10) . . ?
C37 C36 N12 125.4(11) . . ?
C38 C37 C36 119.3(12) . . ?
C39 C38 C37 121.3(12) . . ?
C38 C39 C40 119.0(11) . . ?
N13 C40 C39 119.5(11) . . ?
N13 C40 N14 114.4(10) . . ?
C39 C40 N14 126.0(11) . . ?
N15 C41 N14 115.2(10) . . ?
N15 C41 C42 121.0(10) . . ?
N14 C41 C42 123.7(12) . . ?
C43 C42 C41 120.1(12) . . ?
C42 C43 C44 119.4(12) . . ?
C45 C44 C43 116.4(11) . . ?
N15 C45 C44 124.4(13) . . ?
N16 C46 C47 123.3(14) . . ?
C48 C47 C46 119.3(13) . . ?
C47 C48 C49 119.1(13) . . ?
C50 C49 C48 120.0(14) . . ?
N17 C50 C49 124.8(13) . . ?
N17 C50 N16 115.7(11) . . ?
C49 C50 N16 119.3(12) . . ?
N18 C51 N17 115.4(10) . . ?
N18 C51 C52 119.0(11) . . ?
N17 C51 C52 125.6(11) . . ?
C53 C52 C51 117.9(11) . . ?
C52 C53 C54 123.4(12) . . ?
C55 C54 C53 116.6(12) . . ?
N18 C55 N19 116.1(10) . . ?
N18 C55 C54 120.4(11) . . ?
N19 C55 C54 123.5(11) . . ?
N20 C56 C57 120.1(10) . . ?
N20 C56 N19 114.9(10) . . ?
C57 C56 N19 125.0(10) . . ?
C58 C57 C56 120.6(11) . . ?
C57 C58 C59 119.8(12) . . ?
C60 C59 C58 117.0(12) . . ?
N20 C60 C59 123.5(12) . . ?
F1 C61 F2 111.6(13) . . ?
F1 C61 F3 106.7(13) . . ?
F2 C61 F3 105.8(12) . . ?
F1 C61 S1 112.3(10) . . ?
F2 C61 S1 111.5(11) . . ?
F3 C61 S1 108.5(10) . . ?
F6 C62 F4 110.4(17) . . ?
F6 C62 F5 105.2(15) . . ?
F4 C62 F5 107.7(15) . . ?
F6 C62 S2 111.9(13) . . ?
F4 C62 S2 108.5(12) . . ?
F5 C62 S2 113.1(12) . . ?
F9 C63 F7 109.9(17) . . ?
F9 C63 F8 111.6(15) . . ?
F7 C63 F8 107.7(16) . . ?
F9 C63 S3 112.0(13) . . ?
F7 C63 S3 105.6(14) . . ?
F8 C63 S3 109.7(12) . . ?
O3 S1 O2 116.2(6) . . ?
O3 S1 O1 113.5(5) . . ?
O2 S1 O1 113.5(5) . . ?
O3 S1 C61 106.5(6) . . ?
O2 S1 C61 103.1(7) . . ?
O1 S1 C61 102.0(6) . . ?
O5 S2 O4 115.7(6) . . ?
O5 S2 O6 114.2(7) . . ?
O4 S2 O6 111.4(6) . . ?
O5 S2 C62 106.3(7) . . ?
O4 S2 C62 103.6(7) . . ?
O6 S2 C62 104.1(9) . . ?
O8 S3 O9 113.3(13) . . ?
O8 S3 O7 116.9(12) . . ?
O9 S3 O7 112.4(12) . . ?
O8 S3 C63 109.3(11) . . ?
O9 S3 C63 100.8(11) . . ?
O7 S3 C63 102.1(10) . . ?
S1 O1 Ni1 156.6(6) . . ?
S2 O4 Ni5 161.9(6) . . ?
Cl2' C64 Cl1 105(3) . . ?
Cl2' C64 Cl2" 51(2) . . ?
Cl1 C64 Cl2" 105(2) . . ?
Cl2' C64 Cl2 58(2) . . ?
Cl1 C64 Cl2 126(3) . . ?
Cl2" C64 Cl2 100(2) . . ?
Cl2' Cl2 C64 59.7(14) . . ?
Cl2" Cl2' Cl2 114(3) . . ?
Cl2" Cl2' C64 65.1(15) . . ?
Cl2 Cl2' C64 61.8(15) . . ?
Cl2' Cl2" C64 63.9(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.059(7) . ?
Ni1 N16 2.064(10) . ?
Ni1 N1 2.085(9) . ?
Ni1 N6 2.087(9) . ?
Ni1 N11 2.089(10) . ?
Ni1 Ni2 2.3578(18) . ?
Ni2 N7 1.867(10) . ?
Ni2 N17 1.858(11) . ?
Ni2 N12 1.883(11) . ?
Ni2 N2 1.886(10) . ?
Ni2 Ni3 2.2759(18) . ?
Ni3 N8 1.896(8) . ?
Ni3 N18 1.906(9) . ?
Ni3 N13 1.906(9) . ?
Ni3 N3 1.909(8) . ?
Ni3 Ni4 2.2448(18) . ?
Ni4 N4 1.861(11) . ?
Ni4 N19 1.878(11) . ?
Ni4 N14 1.897(10) . ?
Ni4 N9 1.902(11) . ?
Ni4 Ni5 2.3036(19) . ?
Ni5 N10 1.942(9) . ?
Ni5 N5 1.943(10) . ?
Ni5 N15 1.945(9) . ?
Ni5 N20 1.962(9) . ?
Ni5 O4 2.338(8) . ?
N1 C1 1.335(15) . ?
N1 C5 1.360(15) . ?
N2 C5 1.383(16) . ?
N2 C6 1.396(16) . ?
N3 C6 1.349(14) . ?
N3 C10 1.369(15) . ?
N4 C10 1.366(16) . ?
N4 C11 1.409(17) . ?
N5 C11 1.354(17) . ?
N5 C15 1.365(16) . ?
N6 C16 1.331(14) . ?
N6 C20 1.360(15) . ?
N7 C21 1.381(15) . ?
N7 C20 1.406(15) . ?
N8 C21 1.355(13) . ?
N8 C25 1.373(14) . ?
N9 C25 1.392(14) . ?
N9 C26 1.393(15) . ?
N10 C30 1.352(15) . ?
N10 C26 1.369(15) . ?
N11 C31 1.326(15) . ?
N11 C35 1.372(16) . ?
N12 C36 1.397(15) . ?
N12 C35 1.401(16) . ?
N13 C36 1.351(14) . ?
N13 C40 1.377(14) . ?
N14 C41 1.386(14) . ?
N14 C40 1.386(15) . ?
N15 C45 1.322(14) . ?
N15 C41 1.373(16) . ?
N16 C46 1.338(16) . ?
N16 C50 1.392(17) . ?
N17 C50 1.365(16) . ?
N17 C51 1.393(16) . ?
N18 C51 1.336(14) . ?
N18 C55 1.357(15) . ?
N19 C55 1.391(15) . ?
N19 C56 1.409(15) . ?
N20 C60 1.320(15) . ?
N20 C56 1.337(14) . ?
C1 C2 1.388(17) . ?
C2 C3 1.398(18) . ?
C3 C4 1.352(18) . ?
C4 C5 1.405(16) . ?
C6 C7 1.398(17) . ?
C7 C8 1.400(18) . ?
C8 C9 1.394(18) . ?
C9 C10 1.386(17) . ?
C11 C12 1.40(2) . ?
C12 C13 1.35(2) . ?
C13 C14 1.44(2) . ?
C14 C15 1.33(2) . ?
C16 C17 1.344(17) . ?
C17 C18 1.393(18) . ?
C18 C19 1.368(17) . ?
C19 C20 1.426(17) . ?
C21 C22 1.392(16) . ?
C22 C23 1.374(16) . ?
C23 C24 1.393(15) . ?
C24 C25 1.368(16) . ?
C26 C27 1.370(18) . ?
C27 C28 1.366(18) . ?
C28 C29 1.380(18) . ?
C29 C30 1.376(19) . ?
C31 C32 1.388(19) . ?
C32 C33 1.359(18) . ?
C33 C34 1.380(17) . ?
C34 C35 1.384(18) . ?
C36 C37 1.381(17) . ?
C37 C38 1.367(16) . ?
C38 C39 1.352(17) . ?
C39 C40 1.396(17) . ?
C41 C42 1.384(18) . ?
C42 C43 1.350(17) . ?
C43 C44 1.44(2) . ?
C44 C45 1.378(18) . ?
C46 C47 1.38(2) . ?
C47 C48 1.34(2) . ?
C48 C49 1.420(18) . ?
C49 C50 1.38(2) . ?
C51 C52 1.436(17) . ?
C52 C53 1.334(18) . ?
C53 C54 1.385(18) . ?
C54 C55 1.403(18) . ?
C56 C57 1.398(16) . ?
C57 C58 1.311(17) . ?
C58 C59 1.395(18) . ?
C59 C60 1.370(18) . ?
C61 F1 1.297(16) . ?
C61 F2 1.318(16) . ?
C61 F3 1.370(18) . ?
C61 S1 1.823(16) . ?
C62 F6 1.316(18) . ?
C62 F4 1.33(2) . ?
C62 F5 1.354(18) . ?
C62 S2 1.780(18) . ?
C63 F9 1.31(2) . ?
C63 F7 1.327(16) . ?
C63 F8 1.385(19) . ?
C63 S3 1.807(18) . ?
S1 O3 1.443(9) . ?
S1 O2 1.437(9) . ?
S1 O1 1.455(8) . ?
S2 O5 1.403(9) . ?
S2 O4 1.444(9) . ?
S2 O6 1.507(12) . ?
S3 O8 1.373(16) . ?
S3 O9 1.48(2) . ?
S3 O7 1.475(18) . ?
C64 Cl2' 1.74(2) . ?
C64 Cl1 1.76(2) . ?
C64 Cl2" 1.76(2) . ?
C64 Cl2 1.78(2) . ?
Cl2 Cl2' 1.72(6) . ?
Cl2' Cl2" 1.51(6) . ?
