#------------------------------------------------------------------------------
#$Date: 2019-05-09 02:01:20 +0300 (Thu, 09 May 2019) $
#$Revision: 214997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049993.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_7049993
loop_
_publ_author_name
'Chiu, Cheng-Chang'
'Lee, Gene-Hsiang'
'Lin, Tien-Sung'
'Peng, Shie-Ming'
_publ_section_title
;
 Ligand Effects on the Structure, Mixed-valence Sites and Magnetic
 Properties of Novel Pentanickel String Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT01363F
_journal_year                    2019
_chemical_formula_sum            'C86 H72 Cl12 F12 N20 Ni5 O8 P2 S4'
_chemical_formula_weight         2650.76
_chemical_name_systematic        ic18554
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7840(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.1417(7)
_cell_length_b                   13.4697(3)
_cell_length_c                   23.6404(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.27
_cell_volume                     10163.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             5352
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         11660
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1075P)²+96.1591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8766
_reflns_number_total             11660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01363f2.cif
_cod_data_source_block           ic18554
_cod_database_code               7049993
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64034(2) 0.18320(4) 0.21709(2) 0.02083(16) Uani 1 1 d . . . . .
Ni2 Ni 0.56962(2) 0.18482(4) 0.23366(2) 0.01748(15) Uani 1 1 d . . . . .
Ni3 Ni 0.500000 0.18516(5) 0.250000 0.01638(17) Uani 1 2 d S T P . .
S1 S 0.68795(3) -0.00418(9) 0.23759(5) 0.0295(3) Uani 1 1 d . . . . .
S2 S 0.32443(4) 0.36691(10) 0.32316(6) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.71048(10) 0.0683(3) 0.20860(15) 0.0362(8) Uani 1 1 d . . . . .
O2 O 0.70868(11) -0.0425(3) 0.28973(17) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.29366(10) 0.2914(3) 0.30791(17) 0.0402(9) Uani 1 1 d . . . . .
O4 O 0.32672(12) 0.4079(4) 0.37910(18) 0.0508(11) Uani 1 1 d . . . . .
N1 N 0.65361(11) 0.2302(3) 0.29422(15) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.58301(11) 0.2594(3) 0.30137(15) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.51218(11) 0.2880(3) 0.30566(15) 0.0207(7) Uani 1 1 d . . . . .
N4 N 0.44034(11) 0.3062(3) 0.30950(16) 0.0234(8) Uani 1 1 d . . . . .
N5 N 0.36849(12) 0.3161(3) 0.31072(18) 0.0285(9) Uani 1 1 d . . . . .
N6 N 0.37812(11) 0.1361(3) 0.35836(15) 0.0257(8) Uani 1 1 d . . . . .
N7 N 0.44551(11) 0.1108(3) 0.33373(15) 0.0228(7) Uani 1 1 d . . . . .
N8 N 0.51132(10) 0.0823(3) 0.30595(15) 0.0199(7) Uani 1 1 d . . . . .
N9 N 0.57801(11) 0.0629(3) 0.27694(14) 0.0201(7) Uani 1 1 d . . . . .
N10 N 0.64352(11) 0.0503(3) 0.24549(16) 0.0245(8) Uani 1 1 d . . . . .
C1 C 0.69419(13) 0.2254(3) 0.31659(19) 0.0248(9) Uani 1 1 d . . . . .
H1 H 0.714340 0.204618 0.292725 0.030 Uiso 1 1 calc R U . . .
C2 C 0.70780(13) 0.2494(3) 0.37249(18) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.67733(14) 0.2764(4) 0.40694(19) 0.0284(10) Uani 1 1 d . . . . .
H3 H 0.685341 0.293268 0.445718 0.034 Uiso 1 1 calc R U . . .
C4 C 0.63568(13) 0.2789(4) 0.38507(19) 0.0264(9) Uani 1 1 d . . . . .
H4 H 0.614920 0.294322 0.409160 0.032 Uiso 1 1 calc R U . . .
C5 C 0.62390(13) 0.2586(3) 0.32696(18) 0.0221(8) Uani 1 1 d . . . . .
C6 C 0.55265(13) 0.3163(3) 0.32137(19) 0.0228(9) Uani 1 1 d . . . . .
C7 C 0.56149(14) 0.4051(4) 0.3527(2) 0.0286(10) Uani 1 1 d . . . . .
H7 H 0.589625 0.427083 0.361176 0.034 Uiso 1 1 calc R U . . .
C8 C 0.52989(15) 0.4585(4) 0.3707(2) 0.0366(12) Uani 1 1 d . . . . .
H8 H 0.535899 0.517543 0.392033 0.044 Uiso 1 1 calc R U . . .
C9 C 0.48807(15) 0.4267(4) 0.3577(2) 0.0337(11) Uani 1 1 d . . . . .
C10 C 0.48010(14) 0.3405(3) 0.3245(2) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.45347(17) 0.4773(5) 0.3747(3) 0.0504(16) Uani 1 1 d . . . . .
H11 H 0.457830 0.535608 0.397239 0.061 Uiso 1 1 calc R U . . .
C12 C 0.41413(16) 0.4443(5) 0.3597(3) 0.0464(15) Uani 1 1 d . . . . .
H12 H 0.390980 0.479835 0.370995 0.056 Uiso 1 1 calc R U . . .
C13 C 0.40733(14) 0.3563(4) 0.3268(2) 0.0295(10) Uani 1 1 d . . . . .
C14 C 0.31631(19) 0.4628(5) 0.2738(3) 0.0556(17) Uani 1 1 d . . . . .
H14A H 0.314691 0.435508 0.235176 0.083 Uiso 1 1 calc R U . . .
H14B H 0.290046 0.496984 0.278639 0.083 Uiso 1 1 calc R U . . .
H14C H 0.339628 0.510008 0.279768 0.083 Uiso 1 1 calc R U . . .
C15 C 0.75307(13) 0.2438(4) 0.39434(19) 0.0254(9) Uani 1 1 d . . . . .
C16 C 0.77144(15) 0.3144(4) 0.4315(2) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.754803 0.366170 0.444400 0.037 Uiso 1 1 calc R U . . .
C17 C 0.81394(16) 0.3106(4) 0.4503(2) 0.0375(12) Uani 1 1 d . . . . .
H17 H 0.826346 0.360108 0.475505 0.045 Uiso 1 1 calc R U . . .
C18 C 0.83815(16) 0.2352(5) 0.4326(2) 0.0426(13) Uani 1 1 d . . . . .
H18 H 0.867270 0.232705 0.445496 0.051 Uiso 1 1 calc R U . . .
C19 C 0.82021(17) 0.1632(5) 0.3962(3) 0.0472(14) Uani 1 1 d . . . . .
H19 H 0.836899 0.110418 0.384641 0.057 Uiso 1 1 calc R U . . .
C20 C 0.77775(15) 0.1674(4) 0.3763(2) 0.0368(12) Uani 1 1 d . . . . .
H20 H 0.765582 0.118493 0.350565 0.044 Uiso 1 1 calc R U . . .
C21 C 0.34998(14) 0.1351(4) 0.39653(19) 0.0308(10) Uani 1 1 d . . . . .
H21 H 0.321983 0.154238 0.383858 0.037 Uiso 1 1 calc R U . . .
C22 C 0.35946(15) 0.1079(4) 0.4526(2) 0.0332(11) Uani 1 1 d . . . . .
C23 C 0.40195(17) 0.0890(5) 0.4710(2) 0.0396(13) Uani 1 1 d . . . . .
H23 H 0.410562 0.074556 0.509941 0.048 Uiso 1 1 calc R U . . .
C24 C 0.43083(15) 0.0913(4) 0.4331(2) 0.0342(11) Uani 1 1 d . . . . .
H24 H 0.459554 0.080075 0.446016 0.041 Uiso 1 1 calc R U . . .
C25 C 0.41853(13) 0.1101(4) 0.37534(18) 0.0239(9) Uani 1 1 d . . . . .
C26 C 0.48081(13) 0.0542(3) 0.33838(17) 0.0215(8) Uani 1 1 d . . . . .
C27 C 0.48528(14) -0.0342(4) 0.3707(2) 0.0297(10) Uani 1 1 d . . . . .
H27 H 0.463494 -0.054745 0.391927 0.036 Uiso 1 1 calc R U . . .
C28 C 0.52055(16) -0.0901(4) 0.3715(2) 0.0340(11) Uani 1 1 d . . . . .
H28 H 0.523160 -0.150369 0.392544 0.041 Uiso 1 1 calc R U . . .
C29 C 0.55314(14) -0.0583(3) 0.3411(2) 0.0278(10) Uani 1 1 d . . . . .
C30 C 0.54766(13) 0.0286(3) 0.30809(18) 0.0216(8) Uani 1 1 d . . . . .
C31 C 0.59070(17) -0.1113(4) 0.3396(3) 0.0407(13) Uani 1 1 d . . . . .
H31 H 0.595111 -0.171203 0.360665 0.049 Uiso 1 1 calc R U . . .
C32 C 0.62047(16) -0.0784(4) 0.3087(3) 0.0389(12) Uani 1 1 d . . . . .
H32 H 0.645671 -0.115034 0.308061 0.047 Uiso 1 1 calc R U . . .
C33 C 0.61419(13) 0.0108(3) 0.27722(18) 0.0236(9) Uani 1 1 d . . . . .
C34 C 0.6745(2) -0.1021(5) 0.1900(3) 0.0598(19) Uani 1 1 d . . . . .
H34A H 0.660273 -0.075624 0.154258 0.090 Uiso 1 1 calc R U . . .
H34B H 0.699952 -0.137344 0.182449 0.090 Uiso 1 1 calc R U . . .
H34C H 0.655782 -0.148201 0.206789 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3284(3) 0.105(2) 0.4941(4) 0.031(4) Uani 0.618(2) 1 d D . P A 1
C36 C 0.2923(3) 0.1588(11) 0.4854(4) 0.061(3) Uani 0.618(2) 1 d D . P A 1
H36 H 0.288108 0.204567 0.454695 0.073 Uiso 0.618(2) 1 calc R U P A 1
C37 C 0.2611(4) 0.1464(13) 0.5222(5) 0.082(5) Uani 0.618(2) 1 d D . P A 1
H37 H 0.235718 0.182931 0.515078 0.098 Uiso 0.618(2) 1 calc R U P A 1
C38 C 0.2663(4) 0.086(2) 0.5660(5) 0.064(5) Uani 0.618(2) 1 d D . P A 1
H38 H 0.246376 0.084937 0.592753 0.077 Uiso 0.618(2) 1 calc R U P A 1
C39 C 0.3017(3) 0.0205(9) 0.5737(4) 0.057(2) Uani 0.618(2) 1 d D . P A 1
H39 H 0.303945 -0.029398 0.602350 0.068 Uiso 0.618(2) 1 calc R U P A 1
C40 C 0.3327(3) 0.0324(7) 0.5381(3) 0.0409(17) Uani 0.618(2) 1 d D . P A 1
H40 H 0.356986 -0.008361 0.543112 0.049 Uiso 0.618(2) 1 calc R U P A 1
C35' C 0.3233(5) 0.091(5) 0.4856(7) 0.031(4) Uani 0.382(2) 1 d D . P A 2
C36' C 0.2828(5) 0.0790(18) 0.4635(6) 0.061(3) Uani 0.382(2) 1 d D . P A 2
H36' H 0.275683 0.076117 0.423386 0.073 Uiso 0.382(2) 1 calc R U P A 2
C37' C 0.2513(5) 0.070(2) 0.4996(7) 0.082(5) Uani 0.382(2) 1 d D . P A 2
H37' H 0.222945 0.066530 0.482927 0.098 Uiso 0.382(2) 1 calc R U P A 2
C38' C 0.2591(6) 0.067(4) 0.5552(9) 0.064(5) Uani 0.382(2) 1 d D . P A 2
H38' H 0.238919 0.043310 0.578196 0.077 Uiso 0.382(2) 1 calc R U P A 2
C39' C 0.2991(5) 0.1015(16) 0.5797(6) 0.057(2) Uani 0.382(2) 1 d D . P A 2
H39' H 0.304513 0.113340 0.619521 0.068 Uiso 0.382(2) 1 calc R U P A 2
C40' C 0.3303(4) 0.1174(12) 0.5441(5) 0.0409(17) Uani 0.382(2) 1 d D . P A 2
H40' H 0.356335 0.145854 0.559237 0.049 Uiso 0.382(2) 1 calc R U P A 2
F1 F 0.56850(14) 0.2837(4) 0.4827(2) 0.0808(14) Uani 1 1 d . . . . .
P1 P 0.54675(8) 0.1767(2) 0.48587(12) 0.0500(6) Uani 0.618(2) 1 d . . P A 1
F2 F 0.5249(2) 0.0718(7) 0.4880(4) 0.090(2) Uani 0.618(2) 1 d . . P A 1
F3 F 0.5789(3) 0.1443(7) 0.5368(4) 0.110(3) Uani 0.618(2) 1 d . . P A 1
F4 F 0.5173(4) 0.2205(10) 0.5273(4) 0.109(3) Uani 0.618(2) 1 d . . P A 1
F5 F 0.5771(4) 0.1327(8) 0.4436(6) 0.131(4) Uani 0.618(2) 1 d . . P A 1
F6 F 0.5147(3) 0.2142(7) 0.4343(3) 0.084(2) Uani 0.618(2) 1 d . . P A 1
P1' P 0.52654(14) 0.2732(4) 0.5045(2) 0.0500(6) Uani 0.382(2) 1 d . . P A 2
F2' F 0.4835(4) 0.2601(11) 0.5269(6) 0.090(2) Uani 0.382(2) 1 d . . P A 2
F3' F 0.5184(5) 0.3880(12) 0.4988(7) 0.110(3) Uani 0.382(2) 1 d . . P A 2
F4' F 0.5484(5) 0.2834(14) 0.5660(6) 0.109(3) Uani 0.382(2) 1 d . . P A 2
F5' F 0.5015(7) 0.2655(14) 0.4476(11) 0.131(4) Uani 0.382(2) 1 d . . P A 2
F6' F 0.5240(5) 0.1575(14) 0.5138(5) 0.084(2) Uani 0.382(2) 1 d . . P A 2
C41 C 0.7892(3) 0.1475(6) 0.1470(4) 0.072(3) Uani 0.833(3) 1 d D . P B 1
H41A H 0.787157 0.191969 0.113446 0.087 Uiso 0.833(3) 1 calc R U P B 1
H41B H 0.763141 0.154269 0.165143 0.087 Uiso 0.833(3) 1 calc R U P B 1
Cl1 Cl 0.83174(11) 0.1816(2) 0.19485(16) 0.1001(10) Uani 0.833(3) 1 d D . P B 1
Cl2 Cl 0.79461(15) 0.0257(2) 0.12527(14) 0.1202(14) Uani 0.833(3) 1 d D U P B 1
C41' C 0.7798(11) 0.196(4) 0.1734(7) 0.072(3) Uani 0.167(3) 1 d D . P B 2
H41C H 0.752025 0.228572 0.168628 0.087 Uiso 0.167(3) 1 calc R U P B 2
H41D H 0.774524 0.124084 0.166228 0.087 Uiso 0.167(3) 1 calc R U P B 2
Cl1' Cl 0.7988(6) 0.2065(11) 0.2451(8) 0.1001(10) Uani 0.167(3) 1 d D . P B 2
Cl2' Cl 0.8065(8) 0.2385(12) 0.1185(7) 0.1202(14) Uani 0.167(3) 1 d D . P B 2
C42 C 0.3856(4) 0.3807(5) 0.4990(4) 0.133(5) Uani 1 1 d D U . . .
H42A H 0.359238 0.342522 0.497917 0.160 Uiso 0.618(2) 1 calc R U P A 1
H42B H 0.392954 0.381590 0.459524 0.160 Uiso 0.618(2) 1 calc R U P A 1
H42C H 0.407892 0.347696 0.480314 0.160 Uiso 0.382(2) 1 calc R U P A 2
H42D H 0.358410 0.366176 0.476408 0.160 Uiso 0.382(2) 1 calc R U P A 2
Cl3 Cl 0.3730(4) 0.5012(6) 0.5142(4) 0.103(2) Uani 0.382(2) 1 d D U P A 1
Cl4 Cl 0.4217(3) 0.3126(6) 0.5357(3) 0.1094(12) Uani 0.382(2) 1 d D U P A 1
Cl3' Cl 0.3941(2) 0.5080(4) 0.5003(2) 0.103(2) Uani 0.618(2) 1 d D . P A 2
Cl4' Cl 0.38555(18) 0.3333(4) 0.5673(2) 0.1094(12) Uani 0.618(2) 1 d D . P A 2
C43 C 0.5376(6) 0.701(5) 0.2089(17) 0.30(2) Uiso 0.618(2) 1 d D . P A 1
H43A H 0.523355 0.763300 0.217993 0.365 Uiso 0.618(2) 1 calc R U P A 1
H43B H 0.518220 0.660926 0.182535 0.365 Uiso 0.618(2) 1 calc R U P A 1
Cl5 Cl 0.5842(3) 0.7267(8) 0.1794(4) 0.201(3) Uiso 0.618(2) 1 d D . P A 1
Cl6 Cl 0.5547(6) 0.6344(13) 0.2712(7) 0.291(6) Uiso 0.618(2) 1 d D . P A 1
C43' C 0.5257(9) 0.674(3) 0.228(5) 0.30(2) Uiso 0.382(2) 1 d D . P A -2
H43C H 0.507056 0.658196 0.192364 0.365 Uiso 0.382(2) 1 calc R U P A -2
H43D H 0.508896 0.688999 0.258959 0.365 Uiso 0.382(2) 1 calc R U P A -2
Cl5' Cl 0.5615(6) 0.7692(13) 0.2171(7) 0.201(3) Uiso 0.382(2) 1 d D . P A -2
Cl6' Cl 0.5637(9) 0.581(2) 0.2457(12) 0.291(6) Uiso 0.382(2) 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N10 Ni1 N5 174.50(16) . 2_655
N10 Ni1 N6 90.86(17) . 2_655
N5 Ni1 N6 88.43(18) 2_655 2_655
N10 Ni1 N1 88.79(16) . .
N5 Ni1 N1 91.42(17) 2_655 .
N6 Ni1 N1 174.76(15) 2_655 .
N10 Ni1 Ni2 87.86(10) . .
N5 Ni1 Ni2 86.65(11) 2_655 .
N6 Ni1 Ni2 87.66(11) 2_655 .
N1 Ni1 Ni2 87.11(10) . .
N7 Ni2 N2 178.24(15) 2_655 .
N7 Ni2 N4 89.48(16) 2_655 2_655
N2 Ni2 N4 90.27(16) . 2_655
N7 Ni2 N9 90.23(16) 2_655 .
N2 Ni2 N9 89.97(15) . .
N4 Ni2 N9 178.47(14) 2_655 .
N7 Ni2 Ni3 89.09(11) 2_655 .
N2 Ni2 Ni3 89.17(10) . .
N4 Ni2 Ni3 89.04(11) 2_655 .
N9 Ni2 Ni3 89.45(10) . .
N7 Ni2 Ni1 90.70(11) 2_655 .
N2 Ni2 Ni1 91.04(10) . .
N4 Ni2 Ni1 91.32(11) 2_655 .
N9 Ni2 Ni1 90.19(10) . .
Ni3 Ni2 Ni1 179.58(3) . .
N3 Ni3 N3 87.6(2) . 2_655
N3 Ni3 N8 92.38(16) . .
N3 Ni3 N8 179.13(14) 2_655 .
N3 Ni3 N8 179.13(14) . 2_655
N3 Ni3 N8 92.38(16) 2_655 2_655
N8 Ni3 N8 87.7(2) . 2_655
N3 Ni3 Ni2 89.60(10) . .
N3 Ni3 Ni2 90.56(10) 2_655 .
N8 Ni3 Ni2 90.31(10) . .
N8 Ni3 Ni2 89.54(10) 2_655 .
N3 Ni3 Ni2 90.57(10) . 2_655
N3 Ni3 Ni2 89.60(10) 2_655 2_655
N8 Ni3 Ni2 89.54(10) . 2_655
N8 Ni3 Ni2 90.30(10) 2_655 2_655
Ni2 Ni3 Ni2 179.78(4) . 2_655
O2 S1 O1 116.6(2) . .
O2 S1 N10 112.9(2) . .
O1 S1 N10 104.2(2) . .
O2 S1 C34 109.6(3) . .
O1 S1 C34 107.8(3) . .
N10 S1 C34 105.0(3) . .
O4 S2 O3 117.7(3) . .
O4 S2 N5 112.3(2) . .
O3 S2 N5 104.2(2) . .
O4 S2 C14 108.8(3) . .
O3 S2 C14 108.3(3) . .
N5 S2 C14 104.8(3) . .
C1 N1 C5 120.3(4) . .
C1 N1 Ni1 116.7(3) . .
C5 N1 Ni1 122.7(3) . .
C6 N2 C5 122.3(4) . .
C6 N2 Ni2 119.2(3) . .
C5 N2 Ni2 118.4(3) . .
C6 N3 C10 119.9(4) . .
C6 N3 Ni3 119.9(3) . .
C10 N3 Ni3 119.8(3) . .
C13 N4 C10 119.5(4) . .
C13 N4 Ni2 119.5(3) . 2_655
C10 N4 Ni2 121.0(3) . 2_655
C13 N5 S2 124.4(3) . .
C13 N5 Ni1 123.9(3) . 2_655
S2 N5 Ni1 111.0(2) . 2_655
C21 N6 C25 119.4(4) . .
C21 N6 Ni1 117.8(3) . 2_655
C25 N6 Ni1 122.6(3) . 2_655
C26 N7 C25 121.6(4) . .
C26 N7 Ni2 119.5(3) . 2_655
C25 N7 Ni2 118.7(3) . 2_655
C26 N8 C30 119.9(4) . .
C26 N8 Ni3 119.7(3) . .
C30 N8 Ni3 119.9(3) . .
C33 N9 C30 119.2(4) . .
C33 N9 Ni2 120.4(3) . .
C30 N9 Ni2 120.4(3) . .
C33 N10 S1 123.5(3) . .
C33 N10 Ni1 122.7(3) . .
S1 N10 Ni1 113.0(2) . .
N1 C1 C2 123.1(4) . .
C1 C2 C3 117.1(4) . .
C1 C2 C15 120.5(4) . .
C3 C2 C15 122.4(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 119.9(4) . .
N1 C5 N2 116.8(4) . .
N1 C5 C4 119.1(4) . .
N2 C5 C4 123.9(4) . .
N3 C6 N2 116.4(4) . .
N3 C6 C7 120.2(4) . .
N2 C6 C7 123.1(4) . .
C8 C7 C6 120.0(4) . .
C7 C8 C9 120.2(5) . .
C11 C9 C10 117.5(4) . .
C11 C9 C8 123.9(5) . .
C10 C9 C8 118.5(4) . .
N4 C10 N3 117.3(4) . .
N4 C10 C9 121.8(4) . .
N3 C10 C9 120.9(4) . .
C12 C11 C9 121.0(5) . .
C11 C12 C13 119.9(5) . .
N4 C13 N5 115.8(4) . .
N4 C13 C12 120.3(4) . .
N5 C13 C12 123.9(4) . .
C16 C15 C20 119.1(4) . .
C16 C15 C2 120.9(4) . .
C20 C15 C2 119.9(4) . .
C15 C16 C17 120.6(5) . .
C18 C17 C16 120.1(5) . .
C17 C18 C19 120.0(5) . .
C18 C19 C20 120.3(5) . .
C19 C20 C15 119.8(5) . .
N6 C21 C22 123.9(4) . .
C21 C22 C23 116.3(4) . .
C21 C22 C35 123.8(7) . .
C23 C22 C35 119.7(6) . .
C21 C22 C35' 116.6(8) . .
C23 C22 C35' 126.7(10) . .
C24 C23 C22 120.2(5) . .
C23 C24 C25 120.6(4) . .
N6 C25 N7 116.4(4) . .
N6 C25 C24 119.0(4) . .
N7 C25 C24 124.4(4) . .
N7 C26 N8 116.5(4) . .
N7 C26 C27 123.1(4) . .
N8 C26 C27 120.1(4) . .
C28 C27 C26 120.4(4) . .
C27 C28 C29 119.6(4) . .
C28 C29 C30 119.0(4) . .
C28 C29 C31 123.5(4) . .
C30 C29 C31 117.4(4) . .
N9 C30 N8 117.4(4) . .
N9 C30 C29 121.9(4) . .
N8 C30 C29 120.7(4) . .
C32 C31 C29 121.0(5) . .
C31 C32 C33 119.9(4) . .
N9 C33 N10 116.0(4) . .
N9 C33 C32 120.6(4) . .
N10 C33 C32 123.3(4) . .
C36 C35 C40 118.9(10) . .
C36 C35 C22 121.0(14) . .
C40 C35 C22 119.1(16) . .
C35 C36 C37 119.9(12) . .
C38 C37 C36 121.7(12) . .
C37 C38 C39 120.4(11) . .
C40 C39 C38 118.0(10) . .
C39 C40 C35 120.5(10) . .
C36' C35' C40' 116.1(16) . .
C36' C35' C22 126.1(14) . .
C40' C35' C22 115(2) . .
C35' C36' C37' 120.4(15) . .
C38' C37' C36' 123.1(16) . .
C37' C38' C39' 117.1(18) . .
C40' C39' C38' 118.8(15) . .
C39' C40' C35' 120.4(16) . .
F3 P1 F4 91.0(7) . .
F3 P1 F2 89.0(4) . .
F4 P1 F2 90.8(6) . .
F3 P1 F6 177.6(5) . .
F4 P1 F6 88.6(6) . .
F2 P1 F6 93.4(4) . .
F3 P1 F5 88.9(7) . .
F4 P1 F5 179.5(7) . .
F2 P1 F5 89.7(6) . .
F6 P1 F5 91.5(6) . .
F3 P1 F1 92.0(4) . .
F4 P1 F1 89.4(6) . .
F2 P1 F1 179.0(4) . .
F6 P1 F1 85.7(4) . .
F5 P1 F1 90.1(4) . .
F5' P1' F1 96.1(9) . .
F5' P1' F4' 174.3(11) . .
F1 P1' F4' 89.3(7) . .
F5' P1' F2' 83.7(10) . .
F1 P1' F2' 178.9(8) . .
F4' P1' F2' 90.9(8) . .
F5' P1' F3' 85.6(10) . .
F1 P1' F3' 91.5(7) . .
F4' P1' F3' 92.6(9) . .
F2' P1' F3' 89.6(9) . .
F5' P1' F6' 91.5(9) . .
F1 P1' F6' 101.7(8) . .
F4' P1' F6' 89.0(9) . .
F2' P1' F6' 77.2(9) . .
F3' P1' F6' 166.7(10) . .
Cl1 C41 Cl2 110.3(5) . .
Cl1' C41' Cl2' 123.4(18) . .
Cl4 C42 Cl3 125.9(8) . .
Cl3' C42 Cl4' 111.4(5) . .
Cl6 C43 Cl5 103.7(12) . .
Cl5' C43' Cl6' 96.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N10 1.910(4) .
Ni1 N5 1.916(4) 2_655
Ni1 N6 1.920(4) 2_655
Ni1 N1 1.930(4) .
Ni1 Ni2 2.3518(7) .
Ni2 N7 1.893(4) 2_655
Ni2 N2 1.896(4) .
Ni2 N4 1.933(4) 2_655
Ni2 N9 1.937(4) .
Ni2 Ni3 2.3155(5) .
Ni3 N3 1.919(4) .
Ni3 N3 1.919(4) 2_655
Ni3 N8 1.920(4) .
Ni3 N8 1.920(4) 2_655
S1 O2 1.427(4) .
S1 O1 1.437(4) .
S1 N10 1.636(4) .
S1 C34 1.754(6) .
S2 O4 1.427(4) .
S2 O3 1.434(4) .
S2 N5 1.631(4) .
S2 C14 1.740(7) .
N1 C1 1.350(5) .
N1 C5 1.353(5) .
N2 C6 1.368(5) .
N2 C5 1.380(5) .
N3 C6 1.364(5) .
N3 C10 1.368(6) .
N4 C13 1.361(6) .
N4 C10 1.366(6) .
N5 C13 1.373(6) .
N6 C21 1.351(5) .
N6 C25 1.359(5) .
N7 C26 1.361(5) .
N7 C25 1.386(5) .
N8 C26 1.367(5) .
N8 C30 1.370(5) .
N9 C33 1.357(5) .
N9 C30 1.370(5) .
N10 C33 1.379(6) .
C1 C2 1.380(6) .
C2 C3 1.394(6) .
C2 C15 1.488(6) .
C3 C4 1.377(6) .
C4 C5 1.408(6) .
C6 C7 1.418(6) .
C7 C8 1.353(7) .
C8 C9 1.409(7) .
C9 C11 1.403(7) .
C9 C10 1.407(6) .
C11 C12 1.348(8) .
C12 C13 1.418(7) .
C15 C16 1.380(7) .
C15 C20 1.396(7) .
C16 C17 1.387(7) .
C17 C18 1.375(8) .
C18 C19 1.377(9) .
C19 C20 1.391(7) .
C21 C22 1.373(7) .
C22 C23 1.407(7) .
C22 C35 1.483(11) .
C22 C35' 1.491(19) .
C23 C24 1.365(7) .
C24 C25 1.398(6) .
C26 C27 1.413(6) .
C27 C28 1.359(7) .
C28 C29 1.406(6) .
C29 C30 1.406(6) .
C29 C31 1.407(7) .
C31 C32 1.345(7) .
C32 C33 1.416(7) .
C35 C36 1.36(2) .
C35 C40 1.42(2) .
C36 C37 1.412(12) .
C37 C38 1.32(2) .
C38 C39 1.43(2) .
C39 C40 1.387(11) .
C35' C36' 1.35(2) .
C35' C40' 1.42(3) .
C36' C37' 1.405(16) .
C37' C38' 1.31(2) .
C38' C39' 1.42(3) .
C39' C40' 1.401(14) .
F1 P1' 1.507(6) .
F1 P1 1.607(6) .
P1 F3 1.554(9) .
P1 F4 1.556(11) .
P1 F2 1.581(9) .
P1 F6 1.582(7) .
P1 F5 1.592(12) .
P1' F5' 1.49(3) .
P1' F4' 1.543(16) .
P1' F2' 1.549(15) .
P1' F3' 1.572(17) .
P1' F6' 1.578(18) .
C41 Cl1 1.731(8) .
C41 Cl2 1.733(7) .
C41' Cl1' 1.737(10) .
C41' Cl2' 1.738(10) .
C42 Cl4 1.643(8) .
C42 Cl3 1.721(9) .
C42 Cl3' 1.736(8) .
C42 Cl4' 1.737(8) .
C43 Cl6 1.756(10) .
C43 Cl5 1.759(10) .
C43' Cl5' 1.756(10) .
C43' Cl6' 1.766(10) .
