#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012149.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_7012149
loop_
_publ_author_name
'Alexander J. Blake'
'Francesco A. Devillanova'
'Alessandra Garau'
'Andrew Harrison'
'Francesco Isaia'
'Vito Lippolis'
'Satish K. Tiwary'
'Martin Schröder'
'Gaetano Verani'
'Gavin Whittaker'
_publ_section_title
;
 [Ni(L)(MeCN)][BF4]2 {L =
 2,5,8-trithia[9],(2,9)-1,10-phenanthrolinophane} as a building block
 for the synthesis of binuclear nickel(II) complexes: X-ray crystal
 structure and magnetochemistry of a singly F-bridged nickel(II) dimer
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4389
_journal_page_last               4394
_journal_paper_doi               10.1039/b207934h
_journal_year                    2002
_chemical_formula_moiety
'C36 H36 F N4 Ni2 S6 3+, 3(B F4 -), C2 H3 N, H2 O'
_chemical_formula_sum            'C38 H41 B3 F13 N5 Ni2 O S6'
_chemical_formula_weight         1172.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'initially placed geometrically'
_atom_sites_solution_primary     'direct and difference fourier methods'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.16(2)
_cell_angle_beta                 97.46(2)
_cell_angle_gamma                107.63(2)
_cell_formula_units_Z            2
_cell_length_a                   12.471(5)
_cell_length_b                   12.777(3)
_cell_length_c                   15.590(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10
_cell_volume                     2319.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe Stadi-4 four circle'
_diffrn_measurement_method       omega-theta
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6430
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'X-RED (Stoe, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+14.8243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                4261
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207934h.txt
_cod_data_source_block           NISPNF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2319.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni Ni 0.22114(4) 0.20990(4) 0.07692(3) 0.02644(15) Uani 1 1 d . . .
S1 S 0.28238(10) 0.07380(9) 0.14962(7) 0.0369(3) Uani 1 1 d . . .
S3 S 0.29239(9) 0.15099(9) -0.04831(7) 0.0322(3) Uani 1 1 d . . .
S2 S 0.03200(9) 0.14078(9) -0.01590(7) 0.0344(3) Uani 1 1 d . . .
N2 N 0.2161(3) 0.3540(3) 0.0356(2) 0.0287(10) Uani 1 1 d . . .
N1 N 0.3804(3) 0.3075(3) 0.1313(2) 0.0312(10) Uani 1 1 d . . .
C13 C 0.1274(4) 0.3691(4) -0.0101(3) 0.0361(13) Uani 1 1 d . . .
C12 C 0.1378(4) 0.4726(4) -0.0388(3) 0.0495(15) Uani 1 1 d . . .
H12A H 0.0752 0.4836 -0.0726 0.059 Uiso 1 1 calc R . .
C11 C 0.2402(4) 0.5564(4) -0.0166(3) 0.0488(16) Uani 1 1 d . . .
H11A H 0.2473 0.6250 -0.0358 0.059 Uiso 1 1 calc R . .
C8 C 0.3332(4) 0.5425(4) 0.0333(3) 0.0390(14) Uani 1 1 d . . .
C7 C 0.3180(3) 0.4370(4) 0.0584(3) 0.0341(13) Uani 1 1 d . . .
C9 C 0.4434(4) 0.6243(4) 0.0639(3) 0.0560(16) Uani 1 1 d . . .
H9A H 0.4577 0.6961 0.0492 0.067 Uiso 1 1 calc R . .
C10 C 0.5271(5) 0.5994(4) 0.1136(3) 0.0564(18) Uani 1 1 d . . .
H10A H 0.5982 0.6549 0.1327 0.068 Uiso 1 1 calc R . .
C5 C 0.5115(4) 0.4933(4) 0.1377(3) 0.0373(14) Uani 1 1 d . . .
C6 C 0.4062(3) 0.4128(4) 0.1112(3) 0.0342(13) Uani 1 1 d . . .
C4 C 0.5942(4) 0.4628(4) 0.1903(3) 0.0475(16) Uani 1 1 d . . .
H4A H 0.6672 0.5145 0.2110 0.057 Uiso 1 1 calc R . .
C3 C 0.5677(4) 0.3569(4) 0.2115(3) 0.0446(15) Uani 1 1 d . . .
H3A H 0.6224 0.3360 0.2467 0.053 Uiso 1 1 calc R . .
C2 C 0.4582(3) 0.2803(4) 0.1799(3) 0.0376(13) Uani 1 1 d . . .
C1 C 0.4250(4) 0.1652(4) 0.2017(3) 0.0442(15) Uani 1 1 d . . .
H1A H 0.4297 0.1702 0.2654 0.053 Uiso 1 1 calc R . .
H1B H 0.4810 0.1306 0.1852 0.053 Uiso 1 1 calc R . .
C18 C 0.3142(4) -0.0061(4) 0.0584(3) 0.0415(14) Uani 1 1 d . . .
H18A H 0.3654 -0.0452 0.0816 0.050 Uiso 1 1 calc R . .
H18B H 0.2431 -0.0625 0.0279 0.050 Uiso 1 1 calc R . .
C17 C 0.3687(4) 0.0626(4) -0.0071(3) 0.0395(14) Uani 1 1 d . . .
H17A H 0.3754 0.0123 -0.0567 0.047 Uiso 1 1 calc R . .
H17B H 0.4462 0.1091 0.0205 0.047 Uiso 1 1 calc R . .
C16 C 0.1639(4) 0.0545(4) -0.1151(3) 0.0379(14) Uani 1 1 d . . .
H16A H 0.1792 0.0332 -0.1735 0.045 Uiso 1 1 calc R . .
H16B H 0.1385 -0.0129 -0.0884 0.045 Uiso 1 1 calc R . .
C15 C 0.0719(4) 0.1093(4) -0.1227(3) 0.0471(16) Uani 1 1 d . . .
H15A H 0.0043 0.0598 -0.1631 0.057 Uiso 1 1 calc R . .
H15B H 0.0994 0.1783 -0.1470 0.057 Uiso 1 1 calc R . .
C14 C 0.0145(3) 0.2759(4) -0.0250(3) 0.0380(13) Uani 1 1 d . . .
H14A H -0.0272 0.2731 -0.0834 0.046 Uiso 1 1 calc R . .
H14B H -0.0314 0.2918 0.0180 0.046 Uiso 1 1 calc R . .
F F 0.15521(19) 0.24617(19) 0.17961(15) 0.0362(7) Uani 1 1 d U . .
Ni' Ni 0.14079(4) 0.31415(4) 0.29546(3) 0.02728(15) Uani 1 1 d . . .
S1' S 0.01678(10) 0.12993(10) 0.30624(8) 0.0393(4) Uani 1 1 d . . .
S3' S 0.08356(10) 0.38020(10) 0.42706(7) 0.0388(3) Uani 1 1 d . . .
S2' S 0.04933(9) 0.43658(9) 0.22388(7) 0.0353(3) Uani 1 1 d . . .
N2' N 0.2813(3) 0.4502(3) 0.3047(2) 0.0253(9) Uani 1 1 d . . .
N1' N 0.2592(3) 0.2583(3) 0.3611(2) 0.0329(11) Uani 1 1 d . . .
C13' C 0.2854(3) 0.5434(3) 0.2742(3) 0.0299(12) Uani 1 1 d . . .
C12' C 0.3893(4) 0.6322(4) 0.2887(3) 0.0420(15) Uani 1 1 d . . .
H12B H 0.3917 0.6990 0.2678 0.050 Uiso 1 1 calc R . .
C11' C 0.4865(4) 0.6215(4) 0.3332(3) 0.0378(14) Uani 1 1 d . . .
H11B H 0.5557 0.6805 0.3422 0.045 Uiso 1 1 calc R . .
C8' C 0.4826(3) 0.5232(4) 0.3649(3) 0.0318(13) Uani 1 1 d . . .
C7' C 0.3780(3) 0.4394(3) 0.3493(3) 0.0299(12) Uani 1 1 d . . .
C9' C 0.5789(4) 0.5004(4) 0.4119(3) 0.0387(14) Uani 1 1 d . . .
H9B H 0.6509 0.5557 0.4237 0.046 Uiso 1 1 calc R . .
C10' C 0.5675(4) 0.4016(4) 0.4390(3) 0.0411(14) Uani 1 1 d . . .
H10B H 0.6321 0.3891 0.4686 0.049 Uiso 1 1 calc R . .
C5' C 0.4608(3) 0.3159(4) 0.4242(3) 0.0353(13) Uani 1 1 d . . .
C6' C 0.3648(3) 0.3338(4) 0.3789(3) 0.0309(12) Uani 1 1 d . . .
C4' C 0.4410(4) 0.2101(4) 0.4504(3) 0.0431(14) Uani 1 1 d . . .
H4B H 0.5013 0.1925 0.4817 0.052 Uiso 1 1 calc R . .
C3' C 0.3345(4) 0.1336(4) 0.4302(3) 0.0401(14) Uani 1 1 d . . .
H3B H 0.3219 0.0628 0.4468 0.048 Uiso 1 1 calc R . .
C2' C 0.2434(4) 0.1599(3) 0.3848(3) 0.0379(14) Uani 1 1 d . . .
C1' C 0.1244(4) 0.0758(4) 0.3585(3) 0.0450(15) Uani 1 1 d . . .
H1C H 0.0995 0.0470 0.4109 0.054 Uiso 1 1 calc R . .
H1D H 0.1283 0.0132 0.3182 0.054 Uiso 1 1 calc R . .
C18' C -0.0546(4) 0.1577(4) 0.3954(3) 0.0530(17) Uani 1 1 d . . .
H18C H -0.1225 0.1755 0.3716 0.064 Uiso 1 1 calc R . .
H18D H -0.0805 0.0899 0.4214 0.064 Uiso 1 1 calc R . .
C17' C 0.0170(4) 0.2510(5) 0.4667(3) 0.0544(18) Uani 1 1 d . . .
H17C H 0.0770 0.2276 0.4982 0.065 Uiso 1 1 calc R . .
H17D H -0.0312 0.2649 0.5085 0.065 Uiso 1 1 calc R . .
C16' C -0.0388(4) 0.4149(4) 0.3772(3) 0.0470(15) Uani 1 1 d . . .
H16C H -0.0972 0.3474 0.3449 0.056 Uiso 1 1 calc R . .
H16D H -0.0719 0.4468 0.4229 0.056 Uiso 1 1 calc R . .
C15' C -0.0025(4) 0.4965(4) 0.3163(3) 0.0485(16) Uani 1 1 d . . .
H15C H 0.0583 0.5625 0.3485 0.058 Uiso 1 1 calc R . .
H15D H -0.0673 0.5199 0.2939 0.058 Uiso 1 1 calc R . .
C14' C 0.1784(4) 0.5483(4) 0.2202(3) 0.0385(14) Uani 1 1 d . . .
H14C H 0.1896 0.5479 0.1591 0.046 Uiso 1 1 calc R . .
H14D H 0.1673 0.6190 0.2402 0.046 Uiso 1 1 calc R . .
B1 B 0.8144(3) 0.7721(4) 0.3269(3) 0.063(2) Uani 1 1 d D . .
F1 F 0.9119(3) 0.8572(3) 0.3448(3) 0.1314(18) Uani 1 1 d DU A .
F2 F 0.8284(6) 0.6702(4) 0.3310(5) 0.104(3) Uiso 0.50 1 d PD A 1
F3 F 0.7603(4) 0.7858(5) 0.4004(3) 0.0703(18) Uiso 0.50 1 d PD A 1
F4 F 0.7444(5) 0.7649(5) 0.2518(4) 0.083(2) Uiso 0.50 1 d PD A 1
F2' F 0.8423(6) 0.6887(5) 0.2793(5) 0.149(4) Uiso 0.50 1 d PD A 2
F3' F 0.7671(5) 0.7301(6) 0.3934(4) 0.099(3) Uiso 0.50 1 d PD A 2
F4' F 0.7365(5) 0.8027(5) 0.2706(4) 0.085(2) Uiso 0.50 1 d PD A 2
B2 B -0.2436(3) 0.2137(3) 0.1543(3) 0.0404(16) Uani 1 1 d D . .
F5 F -0.1657(2) 0.1982(2) 0.1050(2) 0.0695(10) Uani 1 1 d DU . .
F6 F -0.2082(2) 0.3222(2) 0.1960(2) 0.0658(11) Uani 1 1 d DU . .
F7 F -0.3464(2) 0.1933(3) 0.1004(2) 0.0713(11) Uani 1 1 d DU . .
F8 F -0.2591(4) 0.1416(3) 0.2133(2) 0.1174(16) Uani 1 1 d DU . .
B3 B -0.2672(3) 0.1845(3) 0.5521(3) 0.066(2) Uani 1 1 d D . .
F9 F -0.1801(4) 0.1451(5) 0.5775(4) 0.0640(17) Uiso 0.50 1 d PD B 3
F10 F -0.2251(8) 0.2890(6) 0.5987(6) 0.119(3) Uiso 0.50 1 d PD B 3
F11 F -0.2797(6) 0.2115(6) 0.4665(4) 0.091(2) Uiso 0.50 1 d PD B 3
F12 F -0.3694(5) 0.1432(6) 0.5783(5) 0.080(2) Uiso 0.50 1 d PD B 3
F9' F -0.2044(4) 0.1154(4) 0.5377(4) 0.0591(17) Uiso 0.50 1 d PD B 4
F10' F -0.2299(8) 0.2955(5) 0.5516(7) 0.129(3) Uiso 0.50 1 d PD B 4
F11' F -0.3728(5) 0.1082(6) 0.5296(5) 0.090(2) Uiso 0.50 1 d PD B 4
F12' F -0.2741(12) 0.1880(13) 0.6418(5) 0.215(6) Uiso 0.50 1 d PD B 4
C1S C 0.6103(7) -0.0311(6) 0.3396(4) 0.097(3) Uani 1 1 d . . .
H1S1 H 0.6503 -0.0821 0.3562 0.146 Uiso 1 1 calc R . .
H1S2 H 0.5628 -0.0219 0.3825 0.146 Uiso 1 1 calc R . .
H1S3 H 0.6653 0.0404 0.3371 0.146 Uiso 1 1 calc R . .
C2S C 0.5383(5) -0.0759(4) 0.2533(4) 0.066(2) Uani 1 1 d . . .
N3S N 0.4830(5) -0.1133(5) 0.1873(4) 0.096(2) Uani 1 1 d . . .
O1W O -0.0803(5) 0.2281(5) -0.2403(4) 0.148(2) Uani 1 1 d U . .
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'
B B 0.0013 0.0007 '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'
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'
Ni Ni 0.3393 1.1124 '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'
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
F Ni N1 93.56(12) . . ?
F Ni N2 89.99(13) . . ?
N1 Ni N2 81.11(14) . . ?
F Ni S3 175.51(7) . . ?
N1 Ni S3 89.71(11) . . ?
N2 Ni S3 93.56(11) . . ?
F Ni S1 89.46(9) . . ?
N1 Ni S1 81.81(11) . . ?
N2 Ni S1 162.84(9) . . ?
S3 Ni S1 87.96(5) . . ?
F Ni S2 91.38(8) . . ?
N1 Ni S2 161.52(11) . . ?
N2 Ni S2 81.10(9) . . ?
S3 Ni S2 86.46(5) . . ?
S1 Ni S2 116.06(5) . . ?
C18 S1 C1 101.8(2) . . ?
C18 S1 Ni 101.16(17) . . ?
C1 S1 Ni 97.51(18) . . ?
C17 S3 C16 103.7(2) . . ?
C17 S3 Ni 102.69(16) . . ?
C16 S3 Ni 101.73(16) . . ?
C14 S2 C15 100.2(2) . . ?
C14 S2 Ni 96.93(13) . . ?
C15 S2 Ni 100.23(15) . . ?
C13 N2 C7 121.5(4) . . ?
C13 N2 Ni 125.8(3) . . ?
C7 N2 Ni 112.7(3) . . ?
C2 N1 C6 119.1(3) . . ?
C2 N1 Ni 127.7(3) . . ?
C6 N1 Ni 113.2(3) . . ?
N2 C13 C12 119.8(4) . . ?
N2 C13 C14 117.8(4) . . ?
C12 C13 C14 122.3(4) . . ?
C11 C12 C13 119.2(5) . . ?
C12 C11 C8 121.6(5) . . ?
C11 C8 C7 116.5(4) . . ?
C11 C8 C9 127.2(5) . . ?
C7 C8 C9 116.3(4) . . ?
N2 C7 C8 121.5(4) . . ?
N2 C7 C6 116.5(4) . . ?
C8 C7 C6 122.0(4) . . ?
C10 C9 C8 120.9(5) . . ?
C9 C10 C5 122.4(4) . . ?
C6 C5 C10 118.6(5) . . ?
C6 C5 C4 116.2(4) . . ?
C10 C5 C4 125.1(4) . . ?
N1 C6 C5 124.0(4) . . ?
N1 C6 C7 116.3(3) . . ?
C5 C6 C7 119.8(4) . . ?
C3 C4 C5 119.8(4) . . ?
C4 C3 C2 119.5(5) . . ?
N1 C2 C3 121.4(4) . . ?
N1 C2 C1 117.1(3) . . ?
C3 C2 C1 121.5(4) . . ?
C2 C1 S1 115.8(3) . . ?
C17 C18 S1 114.3(3) . . ?
C18 C17 S3 114.6(3) . . ?
C15 C16 S3 109.0(3) . . ?
C16 C15 S2 111.6(3) . . ?
C13 C14 S2 112.7(3) . . ?
Ni F Ni' 161.31(12) . . ?
F Ni' N1' 93.64(13) . . ?
F Ni' N2' 94.72(12) . . ?
N1' Ni' N2' 80.89(14) . . ?
F Ni' S3' 168.75(7) . . ?
N1' Ni' S3' 93.79(11) . . ?
N2' Ni' S3' 94.78(10) . . ?
F Ni' S1' 85.49(8) . . ?
N1' Ni' S1' 81.52(10) . . ?
N2' Ni' S1' 162.39(11) . . ?
S3' Ni' S1' 87.27(5) . . ?
F Ni' S2' 89.71(9) . . ?
N1' Ni' S2' 161.77(10) . . ?
N2' Ni' S2' 80.97(11) . . ?
S3' Ni' S2' 85.85(5) . . ?
S1' Ni' S2' 116.63(5) . . ?
C18' S1' C1' 102.5(3) . . ?
C18' S1' Ni' 102.49(17) . . ?
C1' S1' Ni' 98.73(15) . . ?
C16' S3' C17' 102.7(2) . . ?
C16' S3' Ni' 98.69(16) . . ?
C17' S3' Ni' 101.95(18) . . ?
C14' S2' C15' 101.2(2) . . ?
C14' S2' Ni' 97.64(17) . . ?
C15' S2' Ni' 100.97(18) . . ?
C13' N2' C7' 119.7(3) . . ?
C13' N2' Ni' 126.9(3) . . ?
C7' N2' Ni' 113.4(3) . . ?
C2' N1' C6' 119.3(4) . . ?
C2' N1' Ni' 127.5(3) . . ?
C6' N1' Ni' 113.3(3) . . ?
N2' C13' C12' 120.1(4) . . ?
N2' C13' C14' 117.6(3) . . ?
C12' C13' C14' 122.3(4) . . ?
C11' C12' C13' 120.4(5) . . ?
C12' C11' C8' 119.7(4) . . ?
C11' C8' C7' 117.3(4) . . ?
C11' C8' C9' 125.4(4) . . ?
C7' C8' C9' 117.3(4) . . ?
N2' C7' C8' 122.8(4) . . ?
N2' C7' C6' 115.5(3) . . ?
C8' C7' C6' 121.7(4) . . ?
C10' C9' C8' 121.3(4) . . ?
C9' C10' C5' 121.8(4) . . ?
C6' C5' C4' 115.3(4) . . ?
C6' C5' C10' 119.1(4) . . ?
C4' C5' C10' 125.6(4) . . ?
N1' C6' C5' 124.3(4) . . ?
N1' C6' C7' 117.0(4) . . ?
C5' C6' C7' 118.8(4) . . ?
C3' C4' C5' 119.9(4) . . ?
C4' C3' C2' 120.4(4) . . ?
N1' C2' C3' 120.8(4) . . ?
N1' C2' C1' 117.2(4) . . ?
C3' C2' C1' 122.0(4) . . ?
C2' C1' S1' 114.8(3) . . ?
C17' C18' S1' 115.0(4) . . ?
C18' C17' S3' 113.8(4) . . ?
C15' C16' S3' 109.8(3) . . ?
C16' C15' S2' 111.6(4) . . ?
C13' C14' S2' 115.4(3) . . ?
F1 B1 F3' 119.0(4) . . ?
F1 B1 F4 116.9(4) . . ?
F3' B1 F4 117.7(5) . . ?
F1 B1 F2 114.1(5) . . ?
F3' B1 F2 71.3(5) . . ?
F4 B1 F2 108.2(5) . . ?
F1 B1 F2' 103.8(4) . . ?
F3' B1 F2' 107.7(6) . . ?
F4 B1 F2' 83.2(5) . . ?
F2 B1 F2' 37.6(5) . . ?
F1 B1 F4' 107.5(4) . . ?
F3' B1 F4' 110.9(5) . . ?
F4 B1 F4' 24.3(4) . . ?
F2 B1 F4' 130.2(5) . . ?
F2' B1 F4' 107.4(5) . . ?
F1 B1 F3 103.6(4) . . ?
F3' B1 F3 30.9(4) . . ?
F4 B1 F3 110.8(5) . . ?
F2 B1 F3 102.0(5) . . ?
F2' B1 F3 138.4(5) . . ?
F4' B1 F3 93.3(5) . . ?
F5 B2 F8 110.3(4) . . ?
F5 B2 F7 109.1(3) . . ?
F8 B2 F7 108.2(3) . . ?
F5 B2 F6 109.8(3) . . ?
F8 B2 F6 110.9(4) . . ?
F7 B2 F6 108.5(4) . . ?
F10' B3 F11' 131.6(7) . . ?
F10' B3 F10 31.9(6) . . ?
F11' B3 F10 134.2(6) . . ?
F10' B3 F12 116.2(6) . . ?
F11' B3 F12 35.5(4) . . ?
F10 B3 F12 102.6(6) . . ?
F10' B3 F9 112.0(6) . . ?
F11' B3 F9 116.4(5) . . ?
F10 B3 F9 99.9(5) . . ?
F12 B3 F9 120.0(5) . . ?
F10' B3 F9' 124.6(6) . . ?
F11' B3 F9' 98.5(5) . . ?
F10 B3 F9' 124.9(5) . . ?
F12 B3 F9' 118.7(5) . . ?
F9 B3 F9' 28.6(3) . . ?
F10' B3 F12' 97.7(8) . . ?
F11' B3 F12' 91.3(7) . . ?
F10 B3 F12' 66.4(8) . . ?
F12 B3 F12' 59.4(6) . . ?
F9 B3 F12' 81.2(8) . . ?
F9' B3 F12' 104.0(8) . . ?
F10' B3 F11 67.6(6) . . ?
F11' B3 F11 88.0(5) . . ?
F10 B3 F11 99.4(6) . . ?
F12 B3 F11 112.2(5) . . ?
F9 B3 F11 117.8(5) . . ?
F9' B3 F11 97.0(5) . . ?
F12' B3 F11 158.8(9) . . ?
N3S C2S C1S 178.0(7) . . ?
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
Ni F 1.967(3) . ?
Ni N1 2.013(3) . ?
Ni N2 2.031(4) . ?
Ni S3 2.3892(14) . ?
Ni S1 2.4278(15) . ?
Ni S2 2.4527(15) . ?
S1 C18 1.817(5) . ?
S1 C1 1.830(4) . ?
S3 C17 1.800(5) . ?
S3 C16 1.807(4) . ?
S2 C14 1.822(5) . ?
S2 C15 1.837(5) . ?
N2 C13 1.311(6) . ?
N2 C7 1.361(5) . ?
N1 C2 1.306(6) . ?
N1 C6 1.366(6) . ?
C13 C12 1.416(7) . ?
C13 C14 1.514(6) . ?
C12 C11 1.369(6) . ?
C11 C8 1.380(7) . ?
C8 C7 1.408(7) . ?
C8 C9 1.436(6) . ?
C7 C6 1.417(6) . ?
C9 C10 1.354(8) . ?
C10 C5 1.408(7) . ?
C5 C6 1.379(5) . ?
C5 C4 1.407(7) . ?
C4 C3 1.380(7) . ?
C3 C2 1.406(5) . ?
C2 C1 1.492(7) . ?
C18 C17 1.513(7) . ?
C16 C15 1.514(7) . ?
F Ni' 1.973(2) . ?
Ni' N1' 2.034(4) . ?
Ni' N2' 2.037(3) . ?
Ni' S3' 2.4091(14) . ?
Ni' S1' 2.4306(14) . ?
Ni' S2' 2.4735(15) . ?
S1' C18' 1.805(6) . ?
S1' C1' 1.828(5) . ?
S3' C16' 1.817(5) . ?
S3' C17' 1.821(6) . ?
S2' C14' 1.811(4) . ?
S2' C15' 1.841(5) . ?
N2' C13' 1.318(6) . ?
N2' C7' 1.364(5) . ?
N1' C2' 1.314(6) . ?
N1' C6' 1.349(5) . ?
C13' C12' 1.412(5) . ?
C13' C14' 1.505(6) . ?
C12' C11' 1.367(7) . ?
C11' C8' 1.388(7) . ?
C8' C7' 1.387(5) . ?
C8' C9' 1.447(7) . ?
C7' C6' 1.442(6) . ?
C9' C10' 1.348(7) . ?
C10' C5' 1.417(6) . ?
C5' C6' 1.401(6) . ?
C5' C4' 1.413(7) . ?
C4' C3' 1.363(6) . ?
C3' C2' 1.407(7) . ?
C2' C1' 1.519(6) . ?
C18' C17' 1.506(7) . ?
C16' C15' 1.494(7) . ?
B1 F1 1.335(5) . ?
B1 F3' 1.341(7) . ?
B1 F4 1.344(6) . ?
B1 F2 1.371(7) . ?
B1 F2' 1.389(8) . ?
B1 F4' 1.397(7) . ?
B1 F3 1.425(6) . ?
B2 F5 1.362(5) . ?
B2 F8 1.362(6) . ?
B2 F7 1.373(5) . ?
B2 F6 1.379(5) . ?
B3 F10' 1.354(7) . ?
B3 F11' 1.355(6) . ?
B3 F10 1.362(7) . ?
B3 F12 1.358(7) . ?
B3 F9 1.362(7) . ?
B3 F9' 1.366(7) . ?
B3 F12' 1.410(9) . ?
B3 F11 1.414(7) . ?
C1S C2S 1.467(9) . ?
C2S N3S 1.128(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F Ni S1 C18 164.61(15) . . . . ?
N1 Ni S1 C18 -101.71(18) . . . . ?
N2 Ni S1 C18 -107.2(4) . . . . ?
S3 Ni S1 C18 -11.71(14) . . . . ?
S2 Ni S1 C18 73.35(15) . . . . ?
F Ni S1 C1 -91.72(18) . . . . ?
N1 Ni S1 C1 1.96(19) . . . . ?
N2 Ni S1 C1 -3.5(4) . . . . ?
S3 Ni S1 C1 91.96(17) . . . . ?
S2 Ni S1 C1 177.02(17) . . . . ?
F Ni S3 C17 -64.7(11) . . . . ?
N1 Ni S3 C17 72.06(17) . . . . ?
N2 Ni S3 C17 153.13(16) . . . . ?
S1 Ni S3 C17 -9.76(13) . . . . ?
S2 Ni S3 C17 -126.03(14) . . . . ?
F Ni S3 C16 42.5(11) . . . . ?
N1 Ni S3 C16 179.2(2) . . . . ?
N2 Ni S3 C16 -99.69(19) . . . . ?
S1 Ni S3 C16 97.43(17) . . . . ?
S2 Ni S3 C16 -18.85(17) . . . . ?
F Ni S2 C14 74.27(17) . . . . ?
N1 Ni S2 C14 -31.3(4) . . . . ?
N2 Ni S2 C14 -15.51(18) . . . . ?
S3 Ni S2 C14 -109.67(16) . . . . ?
S1 Ni S2 C14 164.34(15) . . . . ?
F Ni S2 C15 175.9(2) . . . . ?
N1 Ni S2 C15 70.4(4) . . . . ?
N2 Ni S2 C15 86.2(2) . . . . ?
S3 Ni S2 C15 -7.99(19) . . . . ?
S1 Ni S2 C15 -93.98(19) . . . . ?
F Ni N2 C13 -84.0(4) . . . . ?
N1 Ni N2 C13 -177.6(4) . . . . ?
S3 Ni N2 C13 93.3(4) . . . . ?
S1 Ni N2 C13 -172.1(3) . . . . ?
S2 Ni N2 C13 7.4(3) . . . . ?
F Ni N2 C7 97.6(3) . . . . ?
N1 Ni N2 C7 4.0(3) . . . . ?
S3 Ni N2 C7 -85.2(3) . . . . ?
S1 Ni N2 C7 9.4(6) . . . . ?
S2 Ni N2 C7 -171.0(3) . . . . ?
F Ni N1 C2 89.1(4) . . . . ?
N2 Ni N1 C2 178.6(4) . . . . ?
S3 Ni N1 C2 -87.8(4) . . . . ?
S1 Ni N1 C2 0.2(4) . . . . ?
S2 Ni N1 C2 -165.7(3) . . . . ?
F Ni N1 C6 -92.4(3) . . . . ?
N2 Ni N1 C6 -3.0(3) . . . . ?
S3 Ni N1 C6 90.7(3) . . . . ?
S1 Ni N1 C6 178.7(3) . . . . ?
S2 Ni N1 C6 12.8(6) . . . . ?
C7 N2 C13 C12 1.9(7) . . . . ?
Ni N2 C13 C12 -176.4(3) . . . . ?
C7 N2 C13 C14 -174.2(4) . . . . ?
Ni N2 C13 C14 7.5(6) . . . . ?
N2 C13 C12 C11 -1.5(7) . . . . ?
C14 C13 C12 C11 174.5(5) . . . . ?
C13 C12 C11 C8 -0.3(8) . . . . ?
C12 C11 C8 C7 1.5(7) . . . . ?
C12 C11 C8 C9 -177.4(5) . . . . ?
C13 N2 C7 C8 -0.6(7) . . . . ?
Ni N2 C7 C8 177.9(3) . . . . ?
C13 N2 C7 C6 177.1(4) . . . . ?
Ni N2 C7 C6 -4.4(5) . . . . ?
C11 C8 C7 N2 -1.1(7) . . . . ?
C9 C8 C7 N2 177.9(4) . . . . ?
C11 C8 C7 C6 -178.7(4) . . . . ?
C9 C8 C7 C6 0.3(7) . . . . ?
C11 C8 C9 C10 179.2(5) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C5 0.2(8) . . . . ?
C9 C10 C5 C6 -1.4(8) . . . . ?
C9 C10 C5 C4 -178.9(5) . . . . ?
C2 N1 C6 C5 1.4(7) . . . . ?
Ni N1 C6 C5 -177.2(4) . . . . ?
C2 N1 C6 C7 -179.9(4) . . . . ?
Ni N1 C6 C7 1.5(5) . . . . ?
C10 C5 C6 N1 -179.3(4) . . . . ?
C4 C5 C6 N1 -1.6(7) . . . . ?
C10 C5 C6 C7 2.0(7) . . . . ?
C4 C5 C6 C7 179.7(4) . . . . ?
N2 C7 C6 N1 2.0(6) . . . . ?
C8 C7 C6 N1 179.7(4) . . . . ?
N2 C7 C6 C5 -179.2(4) . . . . ?
C8 C7 C6 C5 -1.5(7) . . . . ?
C6 C5 C4 C3 0.7(7) . . . . ?
C10 C5 C4 C3 178.3(5) . . . . ?
C5 C4 C3 C2 0.2(7) . . . . ?
C6 N1 C2 C3 -0.3(6) . . . . ?
Ni N1 C2 C3 178.1(3) . . . . ?
C6 N1 C2 C1 178.6(4) . . . . ?
Ni N1 C2 C1 -3.0(6) . . . . ?
C4 C3 C2 N1 -0.4(7) . . . . ?
C4 C3 C2 C1 -179.3(4) . . . . ?
N1 C2 C1 S1 4.8(6) . . . . ?
C3 C2 C1 S1 -176.3(4) . . . . ?
C18 S1 C1 C2 99.1(4) . . . . ?
Ni S1 C1 C2 -4.0(4) . . . . ?
C1 S1 C18 C17 -62.5(4) . . . . ?
Ni S1 C18 C17 37.7(3) . . . . ?
S1 C18 C17 S3 -52.5(4) . . . . ?
C16 S3 C17 C18 -69.2(3) . . . . ?
Ni S3 C17 C18 36.4(3) . . . . ?
C17 S3 C16 C15 156.5(3) . . . . ?
Ni S3 C16 C15 50.1(3) . . . . ?
S3 C16 C15 S2 -64.0(4) . . . . ?
C14 S2 C15 C16 140.6(3) . . . . ?
Ni S2 C15 C16 41.6(3) . . . . ?
N2 C13 C14 S2 -23.4(5) . . . . ?
C12 C13 C14 S2 160.7(4) . . . . ?
C15 S2 C14 C13 -77.9(3) . . . . ?
Ni S2 C14 C13 23.8(3) . . . . ?
N1 Ni F Ni' 3.0(5) . . . . ?
N2 Ni F Ni' -78.1(5) . . . . ?
S3 Ni F Ni' 139.7(8) . . . . ?
S1 Ni F Ni' 84.8(5) . . . . ?
S2 Ni F Ni' -159.2(5) . . . . ?
Ni F Ni' N1' -59.0(5) . . . . ?
Ni F Ni' N2' 22.2(5) . . . . ?
Ni F Ni' S3' 169.8(2) . . . . ?
Ni F Ni' S1' -140.1(5) . . . . ?
Ni F Ni' S2' 103.1(5) . . . . ?
F Ni' S1' C18' -164.3(2) . . . . ?
N1' Ni' S1' C18' 101.3(2) . . . . ?
N2' Ni' S1' C18' 104.3(4) . . . . ?
S3' Ni' S1' C18' 7.08(19) . . . . ?
S2' Ni' S1' C18' -76.90(19) . . . . ?
F Ni' S1' C1' 90.70(19) . . . . ?
N1' Ni' S1' C1' -3.7(2) . . . . ?
N2' Ni' S1' C1' -0.7(4) . . . . ?
S3' Ni' S1' C1' -97.91(18) . . . . ?
S2' Ni' S1' C1' 178.11(17) . . . . ?
F Ni' S3' C16' -40.7(5) . . . . ?
N1' Ni' S3' C16' -172.00(18) . . . . ?
N2' Ni' S3' C16' 106.84(19) . . . . ?
S1' Ni' S3' C16' -90.69(17) . . . . ?
S2' Ni' S3' C16' 26.27(16) . . . . ?
F Ni' S3' C17' 64.3(5) . . . . ?
N1' Ni' S3' C17' -67.0(2) . . . . ?
N2' Ni' S3' C17' -148.2(2) . . . . ?
S1' Ni' S3' C17' 14.32(18) . . . . ?
S2' Ni' S3' C17' 131.29(18) . . . . ?
F Ni' S2' C14' -87.64(17) . . . . ?
N1' Ni' S2' C14' 13.2(4) . . . . ?
N2' Ni' S2' C14' 7.19(18) . . . . ?
S3' Ni' S2' C14' 102.71(16) . . . . ?
S1' Ni' S2' C14' -172.44(16) . . . . ?
F Ni' S2' C15' 169.35(15) . . . . ?
N1' Ni' S2' C15' -89.8(4) . . . . ?
N2' Ni' S2' C15' -95.82(17) . . . . ?
S3' Ni' S2' C15' -0.30(14) . . . . ?
S1' Ni' S2' C15' 84.54(15) . . . . ?
F Ni' N2' C13' 86.6(3) . . . . ?
N1' Ni' N2' C13' 179.6(4) . . . . ?
S3' Ni' N2' C13' -87.3(3) . . . . ?
S1' Ni' N2' C13' 176.6(3) . . . . ?
S2' Ni' N2' C13' -2.3(3) . . . . ?
F Ni' N2' C7' -94.7(3) . . . . ?
N1' Ni' N2' C7' -1.8(3) . . . . ?
S3' Ni' N2' C7' 91.3(3) . . . . ?
S1' Ni' N2' C7' -4.7(5) . . . . ?
S2' Ni' N2' C7' 176.3(3) . . . . ?
F Ni' N1' C2' -83.2(4) . . . . ?
N2' Ni' N1' C2' -177.4(4) . . . . ?
S3' Ni' N1' C2' 88.3(4) . . . . ?
S1' Ni' N1' C2' 1.7(4) . . . . ?
S2' Ni' N1' C2' 176.6(3) . . . . ?
F Ni' N1' C6' 95.4(3) . . . . ?
N2' Ni' N1' C6' 1.2(3) . . . . ?
S3' Ni' N1' C6' -93.1(3) . . . . ?
S1' Ni' N1' C6' -179.8(3) . . . . ?
S2' Ni' N1' C6' -4.9(6) . . . . ?
C7' N2' C13' C12' -0.9(6) . . . . ?
Ni' N2' C13' C12' 177.7(3) . . . . ?
C7' N2' C13' C14' 175.9(4) . . . . ?
Ni' N2' C13' C14' -5.5(6) . . . . ?
N2' C13' C12' C11' 1.1(7) . . . . ?
C14' C13' C12' C11' -175.6(4) . . . . ?
C13' C12' C11' C8' -0.7(7) . . . . ?
C12' C11' C8' C7' 0.1(7) . . . . ?
C12' C11' C8' C9' 179.2(4) . . . . ?
C13' N2' C7' C8' 0.3(6) . . . . ?
Ni' N2' C7' C8' -178.5(3) . . . . ?
C13' N2' C7' C6' -179.2(4) . . . . ?
Ni' N2' C7' C6' 2.1(5) . . . . ?
C11' C8' C7' N2' 0.1(6) . . . . ?
C9' C8' C7' N2' -179.0(4) . . . . ?
C11' C8' C7' C6' 179.5(4) . . . . ?
C9' C8' C7' C6' 0.4(6) . . . . ?
C11' C8' C9' C10' -178.8(5) . . . . ?
C7' C8' C9' C10' 0.3(7) . . . . ?
C8' C9' C10' C5' -1.0(7) . . . . ?
C9' C10' C5' C6' 1.0(7) . . . . ?
C9' C10' C5' C4' -179.9(5) . . . . ?
C2' N1' C6' C5' -1.9(6) . . . . ?
Ni' N1' C6' C5' 179.3(3) . . . . ?
C2' N1' C6' C7' 178.3(4) . . . . ?
Ni' N1' C6' C7' -0.4(5) . . . . ?
C4' C5' C6' N1' 0.7(6) . . . . ?
C10' C5' C6' N1' 179.9(4) . . . . ?
C4' C5' C6' C7' -179.5(4) . . . . ?
C10' C5' C6' C7' -0.3(6) . . . . ?
N2' C7' C6' N1' -1.1(6) . . . . ?
C8' C7' C6' N1' 179.4(4) . . . . ?
N2' C7' C6' C5' 179.1(4) . . . . ?
C8' C7' C6' C5' -0.4(6) . . . . ?
C6' C5' C4' C3' 0.8(7) . . . . ?
C10' C5' C4' C3' -178.3(5) . . . . ?
C5' C4' C3' C2' -1.2(7) . . . . ?
C6' N1' C2' C3' 1.6(7) . . . . ?
Ni' N1' C2' C3' -179.9(3) . . . . ?
C6' N1' C2' C1' -176.6(4) . . . . ?
Ni' N1' C2' C1' 1.9(6) . . . . ?
C4' C3' C2' N1' 0.0(7) . . . . ?
C4' C3' C2' C1' 178.0(5) . . . . ?
N1' C2' C1' S1' -5.7(6) . . . . ?
C3' C2' C1' S1' 176.2(4) . . . . ?
C18' S1' C1' C2' -99.2(4) . . . . ?
Ni' S1' C1' C2' 5.8(4) . . . . ?
C1' S1' C18' C17' 67.7(5) . . . . ?
Ni' S1' C18' C17' -34.3(5) . . . . ?
S1' C18' C17' S3' 52.5(6) . . . . ?
C16' S3' C17' C18' 61.8(5) . . . . ?
Ni' S3' C17' C18' -40.1(4) . . . . ?
C17' S3' C16' C15' -161.5(3) . . . . ?
Ni' S3' C16' C15' -57.1(3) . . . . ?
S3' C16' C15' S2' 64.1(4) . . . . ?
C14' S2' C15' C16' -134.4(3) . . . . ?
Ni' S2' C15' C16' -34.2(3) . . . . ?
N2' C13' C14' S2' 12.9(5) . . . . ?
C12' C13' C14' S2' -170.4(4) . . . . ?
C15' S2' C14' C13' 90.7(4) . . . . ?
Ni' S2' C14' C13' -12.2(3) . . . . ?
