#------------------------------------------------------------------------------
#$Date: 2019-05-09 02:01:20 +0300 (Thu, 09 May 2019) $
#$Revision: 214997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/99/7049994.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_7049994
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            'C83 H64 F12 N20 Ni5 O13 P2 S4'
_chemical_formula_weight         2261.27
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-15 deposited with the CCDC.    2019-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.2637(6)
_cell_length_b                   27.2637(6)
_cell_length_c                   50.6630(10)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.50
_cell_volume                     37658.3(14)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0736
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            100982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.495
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             18368
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0805P)²+244.4602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8164
_reflns_number_total             10814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01363f2.cif
_cod_data_source_block           ic18205
_cod_original_cell_volume        37658.3(18)
_cod_database_code               7049994
_shelx_shelxl_version_number     2014/7
_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   0.619
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.39818(2) 0.67883(2) 0.95298(2) 0.01636(13) Uani 1 1 d . . . . .
Ni2 Ni 0.32281(2) 0.67886(2) 0.97712(2) 0.01399(12) Uani 1 1 d . . . . .
Ni3 Ni 0.2500 0.67869(2) 1.0000 0.01316(15) Uani 1 2 d S T P . .
S1 S 0.43301(4) 0.56463(4) 0.95420(2) 0.0210(2) Uani 1 1 d . . . . .
S2 S 0.41165(3) 0.79431(4) 0.93596(2) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.42987(11) 0.52753(11) 0.93394(6) 0.0288(7) Uani 1 1 d . . . . .
O2 O 0.47655(10) 0.59424(11) 0.95463(6) 0.0281(7) Uani 1 1 d . . . . .
O3 O 0.43693(11) 0.76609(11) 0.91622(6) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.43890(10) 0.83482(11) 0.94716(6) 0.0248(6) Uani 1 1 d . . . . .
O5 O 0.45866(10) 0.67660(10) 0.93041(6) 0.0234(6) Uani 1 1 d . . . . .
H5A H 0.4708 0.7040 0.9261 0.035 Uiso 1 1 d R U . . .
H5B H 0.4823 0.6596 0.9363 0.035 Uiso 1 1 d R U . . .
N1 N 0.42751(12) 0.67475(12) 0.99148(6) 0.0189(7) Uani 1 1 d . . . . .
N2 N 0.35171(11) 0.64985(12) 1.00702(6) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.27469(11) 0.63005(12) 1.02261(6) 0.0164(6) Uani 1 1 d . . . . .
N4 N 0.30553(11) 0.61485(12) 0.96374(6) 0.0168(6) Uani 1 1 d . . . . .
N5 N 0.38695(12) 0.60268(12) 0.95355(6) 0.0179(7) Uani 1 1 d . . . . .
N6 N 0.35020(12) 0.68276(12) 0.92071(6) 0.0185(7) Uani 1 1 d . . . . .
N7 N 0.28834(11) 0.70799(12) 0.94908(6) 0.0160(6) Uani 1 1 d . . . . .
N8 N 0.33602(11) 0.74303(12) 0.99157(6) 0.0171(6) Uani 1 1 d . . . . .
N9 N 0.22514(11) 0.72743(11) 0.97749(6) 0.0147(6) Uani 1 1 d . . . . .
N10 N 0.39237(11) 0.75600(12) 0.95815(6) 0.0173(6) Uani 1 1 d . . . . .
C1 C 0.47459(15) 0.68733(15) 0.99577(9) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.4937 0.6981 0.9812 0.029 Uiso 1 1 calc R U . . .
C2 C 0.49645(16) 0.68537(18) 1.02018(9) 0.0305(10) Uani 1 1 d . . . . .
H2 H 0.5301 0.6935 1.0223 0.037 Uiso 1 1 calc R U . . .
C3 C 0.46843(16) 0.67126(18) 1.04170(9) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.4825 0.6701 1.0588 0.035 Uiso 1 1 calc R U . . .
C4 C 0.41995(15) 0.65898(16) 1.03793(8) 0.0252(9) Uani 1 1 d . . . . .
H4 H 0.3999 0.6500 1.0525 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40058(14) 0.65983(14) 1.01242(8) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.32347(14) 0.62033(14) 1.02277(7) 0.0166(7) Uani 1 1 d . . . . .
C7 C 0.34165(15) 0.57961(15) 1.03709(8) 0.0231(8) Uani 1 1 d . . . . .
H7 H 0.3759 0.5733 1.0376 0.028 Uiso 1 1 calc R U . . .
C8 C 0.31014(15) 0.54973(16) 1.05002(9) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.3224 0.5218 1.0591 0.031 Uiso 1 1 calc R U . . .
C9 C 0.25926(15) 0.55963(15) 1.05019(8) 0.0224(8) Uani 1 1 d . . . . .
C10 C 0.24302(14) 0.60117(14) 1.03661(7) 0.0172(7) Uani 1 1 d . . . . .
C11 C 0.27657(16) 0.53013(16) 0.93752(9) 0.0273(9) Uani 1 1 d . . . . .
H11 H 0.2669 0.5015 0.9282 0.033 Uiso 1 1 calc R U . . .
C12 C 0.32464(15) 0.54238(16) 0.93896(9) 0.0253(9) Uani 1 1 d . . . . .
H12 H 0.3485 0.5217 0.9311 0.030 Uiso 1 1 calc R U . . .
C13 C 0.33973(14) 0.58561(15) 0.95210(8) 0.0199(8) Uani 1 1 d . . . . .
C14 C 0.43033(15) 0.53417(15) 0.98492(8) 0.0206(8) Uani 1 1 d . . . . .
C15 C 0.39951(16) 0.49447(16) 0.98869(9) 0.0274(9) Uani 1 1 d . . . . .
H15 H 0.3791 0.4832 0.9748 0.033 Uiso 1 1 calc R U . . .
C16 C 0.39887(17) 0.47142(17) 1.01291(9) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.3772 0.4446 1.0156 0.036 Uiso 1 1 calc R U . . .
C17 C 0.42903(16) 0.48646(16) 1.03336(9) 0.0263(9) Uani 1 1 d . . . . .
C18 C 0.46013(16) 0.52597(17) 1.02903(9) 0.0275(9) Uani 1 1 d . . . . .
H18 H 0.4812 0.5366 1.0428 0.033 Uiso 1 1 calc R U . . .
C19 C 0.46095(15) 0.54988(15) 1.00522(8) 0.0250(9) Uani 1 1 d . . . . .
H19 H 0.4823 0.5770 1.0026 0.030 Uiso 1 1 calc R U . . .
C20 C 0.42664(19) 0.46193(19) 1.05996(9) 0.0345(11) Uani 1 1 d . . . . .
H20A H 0.3964 0.4717 1.0690 0.052 Uiso 1 1 calc R U . . .
H20B H 0.4550 0.4719 1.0706 0.052 Uiso 1 1 calc R U . . .
H20C H 0.4270 0.4262 1.0576 0.052 Uiso 1 1 calc R U . . .
C21 C 0.36530(16) 0.66804(17) 0.89668(8) 0.0272(9) Uani 1 1 d . . . . .
H21 H 0.3986 0.6586 0.8947 0.033 Uiso 1 1 calc R U . . .
C22 C 0.33566(19) 0.6659(2) 0.87521(9) 0.0427(13) Uani 1 1 d . . . . .
H22 H 0.3483 0.6566 0.8585 0.051 Uiso 1 1 calc R U . . .
C23 C 0.28596(19) 0.6778(2) 0.87833(9) 0.0474(15) Uani 1 1 d . . . . .
H23 H 0.2640 0.6754 0.8638 0.057 Uiso 1 1 calc R U . . .
C24 C 0.26954(17) 0.69276(19) 0.90253(9) 0.0334(11) Uani 1 1 d . . . . .
H24 H 0.2360 0.7008 0.9050 0.040 Uiso 1 1 calc R U . . .
C25 C 0.30259(14) 0.69617(14) 0.92353(7) 0.0185(8) Uani 1 1 d . . . . .
C26 C 0.24845(14) 0.73644(14) 0.95432(7) 0.0165(7) Uani 1 1 d . . . . .
C27 C 0.23392(15) 0.77677(16) 0.93840(8) 0.0236(9) Uani 1 1 d . . . . .
H27 H 0.2490 0.7821 0.9217 0.028 Uiso 1 1 calc R U . . .
C28 C 0.19834(16) 0.80769(16) 0.94717(8) 0.0254(9) Uani 1 1 d . . . . .
H28 H 0.1896 0.8355 0.9369 0.030 Uiso 1 1 calc R U . . .
C29 C 0.17427(14) 0.79864(15) 0.97145(8) 0.0199(8) Uani 1 1 d . . . . .
C30 C 0.18716(13) 0.75666(14) 0.98558(7) 0.0158(7) Uani 1 1 d . . . . .
C31 C 0.36172(15) 0.82917(15) 1.01740(8) 0.0235(9) Uani 1 1 d . . . . .
H31 H 0.3714 0.8582 1.0263 0.028 Uiso 1 1 calc R U . . .
C32 C 0.38295(15) 0.81741(15) 0.99380(8) 0.0224(8) Uani 1 1 d . . . . .
H32 H 0.4061 0.8391 0.9860 0.027 Uiso 1 1 calc R U . . .
C33 C 0.37062(13) 0.77329(14) 0.98095(7) 0.0163(7) Uani 1 1 d . . . . .
C34 C 0.35974(14) 0.82040(15) 0.92043(8) 0.0213(8) Uani 1 1 d . . . . .
C35 C 0.33481(16) 0.85868(16) 0.93271(9) 0.0257(9) Uani 1 1 d . . . . .
H35 H 0.3444 0.8694 0.9498 0.031 Uiso 1 1 calc R U . . .
C36 C 0.29601(17) 0.88087(18) 0.91986(9) 0.0322(10) Uani 1 1 d . . . . .
H36 H 0.2788 0.9068 0.9283 0.039 Uiso 1 1 calc R U . . .
C37 C 0.28165(17) 0.86592(19) 0.89459(9) 0.0341(11) Uani 1 1 d . . . . .
C38 C 0.30685(18) 0.82748(19) 0.88271(9) 0.0335(11) Uani 1 1 d . . . . .
H38 H 0.2973 0.8167 0.8656 0.040 Uiso 1 1 calc R U . . .
C39 C 0.34609(16) 0.80431(16) 0.89548(8) 0.0260(9) Uani 1 1 d . . . . .
H39 H 0.3631 0.7780 0.8872 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2400(2) 0.8909(3) 0.88063(12) 0.0589(17) Uani 1 1 d . . . . .
H40A H 0.2098 0.8866 0.8909 0.088 Uiso 1 1 calc R U . . .
H40B H 0.2358 0.8763 0.8631 0.088 Uiso 1 1 calc R U . . .
H40C H 0.2472 0.9259 0.8788 0.088 Uiso 1 1 calc R U . . .
P1 P 0.2500 0.92820(8) 1.0000 0.0563(6) Uani 1 2 d DS T P . .
F1 F 0.2474(5) 0.9846(2) 1.0037(2) 0.087(4) Uani 0.5 1 d D U P A -1
F2 F 0.2607(3) 0.8726(2) 0.99126(15) 0.063(2) Uani 0.5 1 d D U P A -1
F3 F 0.2858(2) 0.9420(3) 0.97455(13) 0.0494(18) Uani 0.5 1 d D U P A -1
F4 F 0.2108(3) 0.9119(4) 1.01928(19) 0.085(3) Uani 0.5 1 d D U P A -1
F5 F 0.20688(13) 0.92811(16) 0.97869(9) 0.0802(13) Uani 1 1 d D . . . .
P2 P 0.1215(2) 0.6285(2) 0.8750 0.179(2) Uani 1 2 d DS TU P . .
F6 F 0.0995(5) 0.5949(4) 0.8539(2) 0.250(5) Uani 1 1 d D U . . .
F7 F 0.1697(4) 0.6293(6) 0.8577(3) 0.301(6) Uani 1 1 d D U . . .
F8 F 0.0774(4) 0.6459(5) 0.8930(2) 0.256(5) Uani 1 1 d D U . . .
O6 O 0.2465(13) 0.5684(10) 0.8716(7) 0.273(14) Uiso 0.5 1 d D . P B -1
C41 C 0.2236(11) 0.5235(10) 0.877(2) 0.147(10) Uiso 0.5 1 d D . P B -1
O7 O -0.1570(6) 0.6789(6) 0.8238(3) 0.155(5) Uiso 0.579(8) 1 d D . P C 1
C42 C -0.1643(8) 0.7130(7) 0.8448(4) 0.121(5) Uiso 0.579(8) 1 d D . P C 1
O7' O -0.0209(8) 0.6663(8) 0.8368(4) 0.155(5) Uiso 0.421(8) 1 d D . P C 2
C42' C -0.0722(8) 0.6628(11) 0.8360(6) 0.121(5) Uiso 0.421(8) 1 d D . P C 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'
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
O5 Ni1 N6 93.99(12) . .
O5 Ni1 N5 95.61(12) . .
N6 Ni1 N5 88.29(13) . .
O5 Ni1 N1 102.34(12) . .
N6 Ni1 N1 163.65(13) . .
N5 Ni1 N1 89.46(13) . .
O5 Ni1 N10 99.28(12) . .
N6 Ni1 N10 89.93(12) . .
N5 Ni1 N10 165.09(12) . .
N1 Ni1 N10 88.09(12) . .
O5 Ni1 Ni2 175.65(9) . .
N6 Ni1 Ni2 82.10(9) . .
N5 Ni1 Ni2 82.41(9) . .
N1 Ni1 Ni2 81.55(9) . .
N10 Ni1 Ni2 82.69(9) . .
N7 Ni2 N2 174.55(13) . .
N7 Ni2 N4 89.70(14) . .
N2 Ni2 N4 90.28(14) . .
N7 Ni2 N8 89.83(14) . .
N2 Ni2 N8 89.84(14) . .
N4 Ni2 N8 176.32(13) . .
N7 Ni2 Ni3 87.15(9) . .
N2 Ni2 Ni3 87.40(10) . .
N4 Ni2 Ni3 87.97(9) . .
N8 Ni2 Ni3 88.36(9) . .
N7 Ni2 Ni1 92.49(9) . .
N2 Ni2 Ni1 92.96(10) . .
N4 Ni2 Ni1 91.72(9) . .
N8 Ni2 Ni1 91.95(9) . .
Ni3 Ni2 Ni1 179.52(3) . .
N3 Ni3 N3 90.1(2) 5_557 .
N3 Ni3 N9 89.99(14) 5_557 .
N3 Ni3 N9 179.78(15) . .
N3 Ni3 N9 179.78(16) 5_557 5_557
N3 Ni3 N9 89.99(14) . 5_557
N9 Ni3 N9 89.92(19) . 5_557
N3 Ni3 Ni2 90.19(10) 5_557 .
N3 Ni3 Ni2 89.97(10) . .
N9 Ni3 Ni2 90.23(9) . .
N9 Ni3 Ni2 89.61(9) 5_557 .
N3 Ni3 Ni2 89.97(10) 5_557 5_557
N3 Ni3 Ni2 90.18(10) . 5_557
N9 Ni3 Ni2 89.62(9) . 5_557
N9 Ni3 Ni2 90.23(9) 5_557 5_557
Ni2 Ni3 Ni2 179.78(4) . 5_557
O2 S1 O1 117.00(19) . .
O2 S1 N5 106.23(18) . .
O1 S1 N5 112.72(18) . .
O2 S1 C14 106.57(19) . .
O1 S1 C14 107.14(19) . .
N5 S1 C14 106.57(17) . .
O3 S2 O4 115.79(18) . .
O3 S2 N10 107.04(17) . .
O4 S2 N10 112.71(17) . .
O3 S2 C34 106.83(19) . .
O4 S2 C34 106.15(19) . .
N10 S2 C34 107.93(18) . .
C1 N1 C5 117.9(3) . .
C1 N1 Ni1 119.8(3) . .
C5 N1 Ni1 122.3(3) . .
C6 N2 C5 122.7(3) . .
C6 N2 Ni2 118.7(3) . .
C5 N2 Ni2 118.6(3) . .
C6 N3 C10 120.3(3) . .
C6 N3 Ni3 119.5(3) . .
C10 N3 Ni3 119.8(3) . .
C13 N4 C10 119.6(3) . 5_557
C13 N4 Ni2 121.0(3) . .
C10 N4 Ni2 119.0(2) 5_557 .
C13 N5 S1 120.6(3) . .
C13 N5 Ni1 118.2(2) . .
S1 N5 Ni1 121.17(18) . .
C21 N6 C25 118.0(3) . .
C21 N6 Ni1 119.9(3) . .
C25 N6 Ni1 121.9(3) . .
C26 N7 C25 122.5(3) . .
C26 N7 Ni2 119.5(2) . .
C25 N7 Ni2 117.8(3) . .
C33 N8 C30 119.2(3) . 5_557
C33 N8 Ni2 121.8(3) . .
C30 N8 Ni2 118.7(3) 5_557 .
C26 N9 C30 120.5(3) . .
C26 N9 Ni3 119.0(3) . .
C30 N9 Ni3 120.2(2) . .
C33 N10 S2 119.9(3) . .
C33 N10 Ni1 118.2(2) . .
S2 N10 Ni1 121.85(18) . .
N1 C1 C2 123.3(4) . .
C1 C2 C3 118.7(4) . .
C4 C3 C2 119.2(4) . .
C3 C4 C5 119.2(4) . .
N1 C5 N2 115.2(3) . .
N1 C5 C4 121.7(4) . .
N2 C5 C4 122.9(4) . .
N3 C6 N2 115.7(3) . .
N3 C6 C7 120.0(3) . .
N2 C6 C7 124.2(3) . .
C8 C7 C6 119.9(4) . .
C7 C8 C9 120.7(4) . .
C10 C9 C11 117.4(4) . 5_557
C10 C9 C8 117.6(4) . .
C11 C9 C8 125.0(4) 5_557 .
N3 C10 N4 116.4(3) . 5_557
N3 C10 C9 121.5(4) . .
N4 C10 C9 122.1(3) 5_557 .
C12 C11 C9 120.4(4) . 5_557
C11 C12 C13 120.8(4) . .
N4 C13 N5 114.9(3) . .
N4 C13 C12 119.5(4) . .
N5 C13 C12 125.5(4) . .
C15 C14 C19 120.2(4) . .
C15 C14 S1 121.0(3) . .
C19 C14 S1 118.8(3) . .
C16 C15 C14 119.1(4) . .
C15 C16 C17 121.6(4) . .
C16 C17 C18 118.3(4) . .
C16 C17 C20 120.8(4) . .
C18 C17 C20 120.8(4) . .
C19 C18 C17 121.2(4) . .
C18 C19 C14 119.6(4) . .
N6 C21 C22 123.8(4) . .
C21 C22 C23 118.4(4) . .
C24 C23 C22 119.1(5) . .
C23 C24 C25 119.5(4) . .
N6 C25 N7 115.4(3) . .
N6 C25 C24 121.2(4) . .
N7 C25 C24 123.0(4) . .
N9 C26 N7 116.1(3) . .
N9 C26 C27 120.0(3) . .
N7 C26 C27 123.6(3) . .
C28 C27 C26 119.6(4) . .
C27 C28 C29 120.4(4) . .
C30 C29 C31 117.1(4) . 5_557
C30 C29 C28 118.2(4) . .
C31 C29 C28 124.7(4) 5_557 .
N9 C30 N8 116.3(3) . 5_557
N9 C30 C29 121.0(3) . .
N8 C30 C29 122.7(3) 5_557 .
C32 C31 C29 120.6(4) . 5_557
C31 C32 C33 120.2(4) . .
N8 C33 N10 114.9(3) . .
N8 C33 C32 120.0(3) . .
N10 C33 C32 125.1(4) . .
C39 C34 C35 120.8(4) . .
C39 C34 S2 119.5(3) . .
C35 C34 S2 119.6(3) . .
C36 C35 C34 119.5(4) . .
C35 C36 C37 121.2(4) . .
C38 C37 C36 118.5(4) . .
C38 C37 C40 120.8(5) . .
C36 C37 C40 120.7(5) . .
C37 C38 C39 121.2(4) . .
C34 C39 C38 118.9(4) . .
F4 P1 F1 100.4(8) . .
F4 P1 F5 85.2(4) . .
F1 P1 F5 92.8(3) . .
F4 P1 F5 94.8(4) . 5_557
F1 P1 F5 87.3(3) . 5_557
F5 P1 F5 179.8(3) . 5_557
F4 P1 F2 91.6(6) . .
F1 P1 F2 167.9(6) . .
F5 P1 F2 86.9(3) . .
F5 P1 F2 93.0(3) 5_557 .
F4 P1 F3 169.1(6) . .
F1 P1 F3 84.0(7) . .
F5 P1 F3 84.7(3) . .
F5 P1 F3 95.3(3) 5_557 .
F2 P1 F3 83.9(4) . .
F6 P2 F6 163.4(13) . 16_556
F6 P2 F7 83.5(7) . 16_556
F6 P2 F7 86.9(7) 16_556 16_556
F6 P2 F7 86.9(7) . .
F6 P2 F7 83.5(7) 16_556 .
F7 P2 F7 109.4(14) 16_556 .
F6 P2 F8 106.5(8) . .
F6 P2 F8 86.2(7) 16_556 .
F7 P2 F8 85.4(7) 16_556 .
F7 P2 F8 161.4(9) . .
F6 P2 F8 86.2(7) . 16_556
F6 P2 F8 106.5(8) 16_556 16_556
F7 P2 F8 161.4(9) 16_556 16_556
F7 P2 F8 85.4(7) . 16_556
F8 P2 F8 82.8(11) . 16_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.008(3) .
Ni1 N6 2.097(3) .
Ni1 N5 2.099(3) .
Ni1 N1 2.111(3) .
Ni1 N10 2.126(3) .
Ni1 Ni2 2.3911(6) .
Ni2 N7 1.879(3) .
Ni2 N2 1.882(3) .
Ni2 N4 1.930(3) .
Ni2 N8 1.931(3) .
Ni2 Ni3 2.2988(5) .
Ni3 N3 1.877(3) 5_557
Ni3 N3 1.877(3) .
Ni3 N9 1.878(3) .
Ni3 N9 1.878(3) 5_557
Ni3 Ni2 2.2989(5) 5_557
S1 O2 1.436(3) .
S1 O1 1.443(3) .
S1 N5 1.629(3) .
S1 C14 1.766(4) .
S2 O3 1.438(3) .
S2 O4 1.447(3) .
S2 N10 1.622(3) .
S2 C34 1.768(4) .
N1 C1 1.346(5) .
N1 C5 1.353(5) .
N2 C6 1.370(5) .
N2 C5 1.387(5) .
N3 C6 1.356(5) .
N3 C10 1.367(5) .
N4 C13 1.361(5) .
N4 C10 1.375(5) 5_557
N5 C13 1.371(5) .
N6 C21 1.346(5) .
N6 C25 1.356(5) .
N7 C26 1.362(5) .
N7 C25 1.389(5) .
N8 C33 1.364(5) .
N8 C30 1.370(5) 5_557
N9 C26 1.357(5) .
N9 C30 1.369(5) .
N10 C33 1.381(5) .
C1 C2 1.374(6) .
C2 C3 1.386(6) .
C3 C4 1.377(6) .
C4 C5 1.396(6) .
C6 C7 1.416(5) .
C7 C8 1.353(6) .
C8 C9 1.413(6) .
C9 C10 1.397(5) .
C9 C11 1.410(6) 5_557
C10 N4 1.375(5) 5_557
C11 C12 1.355(6) .
C11 C9 1.410(6) 5_557
C12 C13 1.414(6) .
C14 C15 1.383(6) .
C14 C19 1.392(6) .
C15 C16 1.379(6) .
C16 C17 1.385(6) .
C17 C18 1.388(6) .
C17 C20 1.506(6) .
C18 C19 1.371(6) .
C21 C22 1.356(7) .
C22 C23 1.402(7) .
C23 C24 1.368(6) .
C24 C25 1.397(6) .
C26 C27 1.420(5) .
C27 C28 1.360(6) .
C28 C29 1.416(5) .
C29 C30 1.395(5) .
C29 C31 1.405(5) 5_557
C30 N8 1.370(5) 5_557
C31 C32 1.367(6) .
C31 C29 1.405(6) 5_557
C32 C33 1.408(5) .
C34 C39 1.389(6) .
C34 C35 1.392(6) .
C35 C36 1.382(6) .
C36 C37 1.399(7) .
C37 C38 1.390(7) .
C37 C40 1.500(7) .
C38 C39 1.401(6) .
P1 F4 1.515(7) .
P1 F1 1.551(6) .
P1 F5 1.596(4) .
P1 F5 1.596(4) 5_557
P1 F2 1.606(6) .
P1 F3 1.660(6) .
P2 F6 1.530(7) .
P2 F6 1.530(7) 16_556
P2 F7 1.578(8) 16_556
P2 F7 1.578(8) .
P2 F8 1.582(8) .
P2 F8 1.582(8) 16_556
O6 C41 1.402(10) .
O7 C42 1.427(9) .
O7' C42' 1.403(10) .
