#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322913.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_4322913
loop_
_publ_author_name
'Berthold Kersting'
'Dieter Siebert'
_publ_contact_author
;
 Dr. Berthold Kersting
 Institut fuer Anorganische und Analytische Chemie
 Albertstr. 21
 79104 Freiburg
 Germany
;
_publ_contact_author_email       kerstber@sun2.ruf.uni-freiburg.de
_publ_contact_author_fax         '+49/(0)761/203 6001'
_publ_contact_author_phone       '+49/(0)761/203 6116'
_publ_section_title
;
 First Examples of Dinickel Complexes Containing the N3Ni(μ2-SR)3NiN3
 Core. Synthesis and Crystal Structures of [L2Ni2][BPh4]2 and
 [L3Ni2][BPh4]2 (L = 2,6-Di(aminomethyl)-4-tert-butyl-thiophenolate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3820
_journal_page_last               3828
_journal_paper_doi               10.1021/ic980131p
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        MeOH-CH3CN
_chemical_formula_structural
;        
  [(4-t-Bu-2,6(CH2NH2)2-C6H2SH)2Ni2][B(C6H5)4]2MeOHCH3CN
;
_chemical_formula_sum            'C75 H85 B2 N5 Ni2 O S2'
_chemical_formula_weight         1275.64
_chemical_melting_point          506(2)
_chemical_name_systematic
; 
 Di(2,6-di(aminomethyl)-4-tert-butyl-thiophenolato)dinickel(II)- 
 di(tetraphenylborate)-methanol-acetonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.940(4)
_cell_length_b                   13.901(3)
_cell_length_c                   23.918(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6855(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13792
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.93
_diffrn_standards_interval_count 'OCR every 200 refl.'
_diffrn_standards_interval_time  'ICR every 1800 s.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          1.2
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_obs          0.0580
_refine_ls_shift/esd_max         -0.202
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0814P)²+5.8367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1852
_refine_ls_wR_factor_obs         0.1475
_reflns_number_observed          8937
_reflns_number_total             13460
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980131p_1.cif
_cod_data_source_block           ni2l2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinic P' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+5.8367P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+5.8367P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6854.8(24)
_cod_database_code               4322913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 1.03615(2) 0.95483(4) 0.16848(2) 0.0479(2) Uani 1 d . .
Ni2 Ni 0.90173(2) 0.93152(4) 0.16924(2) 0.04369(15) Uani 1 d . .
S1 S 0.98536(5) 0.83482(8) 0.19243(4) 0.0486(2) Uani 1 d . .
N1 N 1.1192(2) 0.9268(3) 0.2280(2) 0.0616(10) Uani 1 d . .
H1A H 1.1481(2) 0.9221(3) 0.2091(2) 0.080 Uiso 1 calc R .
H1B H 1.1305(2) 0.9786(3) 0.2520(2) 0.080 Uiso 1 calc R .
N2 N 0.8722(2) 0.8913(3) 0.23314(15) 0.0544(8) Uani 1 d . .
H2A H 0.8755(2) 0.9425(3) 0.25703(15) 0.080 Uiso 1 calc R .
H2B H 0.8297(2) 0.8774(3) 0.21685(15) 0.080 Uiso 1 calc R .
C11 C 1.0160(2) 0.8340(3) 0.2716(2) 0.0498(9) Uani 1 d . .
C12 C 1.0827(2) 0.8417(3) 0.3017(2) 0.0569(11) Uani 1 d . .
C13 C 1.1049(2) 0.8474(3) 0.3632(2) 0.0653(12) Uani 1 d . .
H13A H 1.1493(2) 0.8530(3) 0.3832(2) 0.080 Uiso 1 calc R .
C14 C 1.0639(3) 0.8453(4) 0.3963(2) 0.0669(13) Uani 1 d . .
C15 C 0.9986(2) 0.8321(3) 0.3650(2) 0.0603(11) Uani 1 d . .
H15A H 0.9700(2) 0.8275(3) 0.3860(2) 0.080 Uiso 1 calc R .
C16 C 0.9741(2) 0.8255(3) 0.3034(2) 0.0516(10) Uani 1 d . .
C17 C 1.1282(2) 0.8413(4) 0.2670(2) 0.0662(13) Uani 1 d . .
H17A H 1.1725(2) 0.8399(4) 0.2944(2) 0.080 Uiso 1 calc R .
H17B H 1.1209(2) 0.7836(4) 0.2428(2) 0.080 Uiso 1 calc R .
C18 C 0.9037(2) 0.8090(3) 0.2716(2) 0.0610(11) Uani 1 d . .
H18A H 0.8982(2) 0.7516(3) 0.2473(2) 0.080 Uiso 1 calc R .
H18B H 0.8824(2) 0.7981(3) 0.3005(2) 0.080 Uiso 1 calc R .
C19 C 1.0886(3) 0.8597(4) 0.4640(2) 0.086(2) Uani 1 d . .
C31A C 1.1669(6) 0.8758(11) 0.4897(6) 0.093(4) Uiso 0.506(13) d P .
H31A H 1.1833(6) 0.8847(11) 0.5320(6) 0.080 Uiso 0.506(13) d PR .
H31B H 1.1843(6) 0.8176(11) 0.4797(6) 0.080 Uiso 0.506(13) d PR .
H31C H 1.1793(6) 0.9295(11) 0.4707(6) 0.080 Uiso 0.506(13) d PR .
C32A C 1.0817(9) 0.7651(12) 0.4922(7) 0.121(6) Uiso 0.506(13) d P .
H32A H 1.0360(9) 0.7540(12) 0.4813(7) 0.080 Uiso 0.506(13) d PR .
H32B H 1.1012(9) 0.7132(12) 0.4778(7) 0.080 Uiso 0.506(13) d PR .
H32C H 1.1008(9) 0.7688(12) 0.5348(7) 0.080 Uiso 0.506(13) d PR .
C33A C 1.0551(6) 0.9364(9) 0.4823(5) 0.080(4) Uiso 0.506(13) d P .
H33A H 1.0087(6) 0.9302(9) 0.4684(5) 0.080 Uiso 0.506(13) d PR .
H33B H 1.0711(6) 0.9421(9) 0.5249(5) 0.080 Uiso 0.506(13) d PR .
H33C H 1.0669(6) 0.9927(9) 0.4651(5) 0.080 Uiso 0.506(13) d PR .
C31B C 1.1472(6) 0.8201(11) 0.4963(6) 0.090(4) Uiso 0.494(13) d P .
H31D H 1.1798(6) 0.8439(11) 0.4815(6) 0.080 Uiso 0.494(13) d PR .
H31E H 1.1567(6) 0.8414(11) 0.5366(6) 0.080 Uiso 0.494(13) d PR .
H31F H 1.1469(6) 0.7511(11) 0.4952(6) 0.080 Uiso 0.494(13) d PR .
C32B C 1.0397(10) 0.8104(15) 0.4939(8) 0.144(7) Uiso 0.494(13) d P .
H32D H 1.0562(10) 0.8203(15) 0.5362(8) 0.080 Uiso 0.494(13) d PR .
H32E H 0.9984(10) 0.8417(15) 0.4773(8) 0.080 Uiso 0.494(13) d PR .
H32F H 1.0347(10) 0.7427(15) 0.4857(8) 0.080 Uiso 0.494(13) d PR .
C33B C 1.0841(8) 0.9669(10) 0.4757(6) 0.096(4) Uiso 0.494(13) d P .
H33D H 1.1135(8) 0.9961(10) 0.4588(6) 0.080 Uiso 0.494(13) d PR .
H33E H 1.0411(8) 0.9907(10) 0.4558(6) 0.080 Uiso 0.494(13) d PR .
H33F H 1.0973(8) 0.9823(10) 0.5173(6) 0.080 Uiso 0.494(13) d PR .
S2 S 0.94086(5) 0.97206(8) 0.10009(4) 0.0479(2) Uani 1 d . .
N3 N 1.0734(2) 1.0701(3) 0.1475(2) 0.0614(10) Uani 1 d . .
H3A H 1.0767(2) 1.1142(3) 0.1759(2) 0.080 Uiso 1 calc R .
H3B H 1.1141(2) 1.0556(3) 0.1494(2) 0.080 Uiso 1 calc R .
N4 N 0.83134(15) 1.0239(2) 0.1451(2) 0.0515(8) Uani 1 d . .
H4A H 0.79581(15) 0.9943(2) 0.1474(2) 0.080 Uiso 1 calc R .
H4B H 0.84133(15) 1.0713(2) 0.1724(2) 0.080 Uiso 1 calc R .
C21 C 0.9265(2) 1.0972(3) 0.0879(2) 0.0471(9) Uani 1 d . .
C22 C 0.9750(2) 1.1577(3) 0.0843(2) 0.0550(10) Uani 1 d . .
C23 C 0.9631(2) 1.2543(4) 0.0746(2) 0.0633(12) Uani 1 d . .
H23A H 0.9964(2) 1.2940(4) 0.0725(2) 0.080 Uiso 1 calc R .
C24 C 0.9030(2) 1.2951(3) 0.0676(2) 0.0613(11) Uani 1 d . .
C25 C 0.8548(2) 1.2322(3) 0.0710(2) 0.0566(11) Uani 1 d . .
H25A H 0.8139(2) 1.2568(3) 0.0662(2) 0.080 Uiso 1 calc R .
C26 C 0.8655(2) 1.1346(3) 0.0812(2) 0.0497(9) Uani 1 d . .
C27 C 1.0402(2) 1.1168(4) 0.0888(2) 0.0664(13) Uani 1 d . .
H27A H 1.0344(2) 1.0699(4) 0.0574(2) 0.080 Uiso 1 calc R .
H27B H 1.0675(2) 1.1681(4) 0.0829(2) 0.080 Uiso 1 calc R .
C28 C 0.8125(2) 1.0707(3) 0.0850(2) 0.0553(10) Uani 1 d . .
H28A H 0.8036(2) 1.0215(3) 0.0545(2) 0.080 Uiso 1 calc R .
H28B H 0.7733(2) 1.1081(3) 0.0781(2) 0.080 Uiso 1 calc R .
C29 C 0.8902(3) 1.4027(4) 0.0576(3) 0.0792(15) Uani 1 d . .
C41A C 0.9108(9) 1.4396(11) 0.0119(8) 0.125(6) Uiso 0.528(13) d P .
H41A H 0.8894(9) 1.4093(11) -0.0258(8) 0.080 Uiso 0.528(13) d PR .
H41B H 0.9039(9) 1.5079(11) 0.0080(8) 0.080 Uiso 0.528(13) d PR .
H41C H 0.9564(9) 1.4263(11) 0.0246(8) 0.080 Uiso 0.528(13) d PR .
C42A C 0.9270(9) 1.4553(11) 0.1182(7) 0.117(5) Uiso 0.528(13) d P .
H42A H 0.9729(9) 1.4440(11) 0.1305(7) 0.080 Uiso 0.528(13) d PR .
H42B H 0.9188(9) 1.5232(11) 0.1150(7) 0.080 Uiso 0.528(13) d PR .
H42C H 0.9103(9) 1.4283(11) 0.1470(7) 0.080 Uiso 0.528(13) d PR .
C43A C 0.8185(7) 1.4325(10) 0.0489(7) 0.110(5) Uiso 0.528(13) d P .
H43A H 0.7908(7) 1.4070(10) 0.0115(7) 0.080 Uiso 0.528(13) d PR .
H43B H 0.8061(7) 1.4063(10) 0.0805(7) 0.080 Uiso 0.528(13) d PR .
H43C H 0.8145(7) 1.5013(10) 0.0485(7) 0.080 Uiso 0.528(13) d PR .
C41B C 0.9465(8) 1.4569(10) 0.0429(7) 0.095(4) Uiso 0.472(13) d P .
H41D H 0.9875(8) 1.4553(10) 0.0747(7) 0.080 Uiso 0.472(13) d PR .
H41E H 0.9501(8) 1.4244(10) 0.0088(7) 0.080 Uiso 0.472(13) d PR .
H41F H 0.9339(8) 1.5225(10) 0.0328(7) 0.080 Uiso 0.472(13) d PR .
C42B C 0.8844(11) 1.4468(13) 0.1088(8) 0.126(6) Uiso 0.472(13) d P .
H42D H 0.8521(11) 1.4144(13) 0.1206(8) 0.080 Uiso 0.472(13) d PR .
H42E H 0.9258(11) 1.4412(13) 0.1399(8) 0.080 Uiso 0.472(13) d PR .
H42F H 0.8732(11) 1.5135(13) 0.1017(8) 0.080 Uiso 0.472(13) d PR .
C43B C 0.8294(7) 1.4154(11) 0.0032(7) 0.109(5) Uiso 0.472(13) d P .
H43D H 0.7936(7) 1.3857(11) 0.0110(7) 0.080 Uiso 0.472(13) d PR .
H43E H 0.8199(7) 1.4822(11) -0.0059(7) 0.080 Uiso 0.472(13) d PR .
H43F H 0.8362(7) 1.3840(11) -0.0299(7) 0.080 Uiso 0.472(13) d PR .
B1 B 0.8221(2) 1.3091(3) 0.2842(2) 0.0447(10) Uani 1 d . .
C101 C 0.8705(2) 1.4008(3) 0.3099(2) 0.0517(10) Uani 1 d . .
C102 C 0.9106(2) 1.4040(4) 0.3700(2) 0.0747(14) Uani 1 d . .
H10A H 0.9065(2) 1.3561(4) 0.3956(2) 0.080 Uiso 1 calc R .
C103 C 0.9556(3) 1.4758(6) 0.3921(3) 0.106(2) Uani 1 d . .
H10B H 0.9810(3) 1.4752(6) 0.4322(3) 0.080 Uiso 1 calc R .
C104 C 0.9638(4) 1.5472(6) 0.3568(4) 0.113(2) Uani 1 d . .
H10C H 0.9931(4) 1.5967(6) 0.3727(4) 0.080 Uiso 1 calc R .
C105 C 0.9287(3) 1.5452(4) 0.2981(4) 0.107(2) Uani 1 d . .
H10D H 0.9353(3) 1.5921(4) 0.2731(4) 0.080 Uiso 1 calc R .
C106 C 0.8823(3) 1.4729(4) 0.2748(3) 0.0763(14) Uani 1 d . .
H10E H 0.8586(3) 1.4733(4) 0.2343(3) 0.080 Uiso 1 calc R .
C111 C 0.7682(2) 1.3263(3) 0.2173(2) 0.0490(9) Uani 1 d . .
C112 C 0.7383(2) 1.4156(4) 0.1980(2) 0.0635(12) Uani 1 d . .
H11A H 0.7507(2) 1.4681(4) 0.2235(2) 0.080 Uiso 1 calc R .
C113 C 0.6910(3) 1.4287(5) 0.1426(3) 0.084(2) Uani 1 d . .
H11B H 0.6733(3) 1.4893(5) 0.1313(3) 0.080 Uiso 1 calc R .
C114 C 0.6707(3) 1.3527(6) 0.1047(2) 0.092(2) Uani 1 d . .
H11C H 0.6395(3) 1.3616(6) 0.0673(2) 0.080 Uiso 1 calc R .
C115 C 0.6964(2) 1.2633(5) 0.1221(2) 0.085(2) Uani 1 d . .
H11D H 0.6815(2) 1.2106(5) 0.0971(2) 0.080 Uiso 1 calc R .
C116 C 0.7448(2) 1.2515(4) 0.1772(2) 0.0671(13) Uani 1 d . .
H11E H 0.7624(2) 1.1905(4) 0.1876(2) 0.080 Uiso 1 calc R .
C121 C 0.8716(2) 1.2210(3) 0.2835(2) 0.0443(9) Uani 1 d . .
C122 C 0.9010(2) 1.2169(3) 0.2396(2) 0.0522(10) Uani 1 d . .
H12A H 0.8873(2) 1.2595(3) 0.2077(2) 0.080 Uiso 1 calc R .
C123 C 0.9492(2) 1.1519(4) 0.2421(2) 0.0625(12) Uani 1 d . .
H12B H 0.9672(2) 1.1510(4) 0.2121(2) 0.080 Uiso 1 calc R .
C124 C 0.9711(2) 1.0880(4) 0.2889(3) 0.0691(13) Uani 1 d . .
H12C H 1.0042(2) 1.0448(4) 0.2911(3) 0.080 Uiso 1 calc R .
C125 C 0.9431(3) 1.0896(4) 0.3319(3) 0.0770(14) Uani 1 d . .
H12D H 0.9570(3) 1.0466(4) 0.3635(3) 0.080 Uiso 1 calc R .
C126 C 0.8942(2) 1.1547(3) 0.3288(2) 0.0616(11) Uani 1 d . .
H12E H 0.8759(2) 1.1535(3) 0.3586(2) 0.080 Uiso 1 calc R .
C131 C 0.7795(2) 1.2809(3) 0.3268(2) 0.0448(9) Uani 1 d . .
C132 C 0.7432(2) 1.1958(3) 0.3157(2) 0.0574(11) Uani 1 d . .
H13B H 0.7452(2) 1.1555(3) 0.2854(2) 0.080 Uiso 1 calc R .
C133 C 0.7044(2) 1.1692(4) 0.3481(2) 0.0693(13) Uani 1 d . .
H13C H 0.6813(2) 1.1118(4) 0.3393(2) 0.080 Uiso 1 calc R .
C134 C 0.6996(2) 1.2263(4) 0.3928(2) 0.0682(13) Uani 1 d . .
H13D H 0.6733(2) 1.2083(4) 0.4143(2) 0.080 Uiso 1 calc R .
C135 C 0.7341(2) 1.3101(4) 0.4056(2) 0.0638(12) Uani 1 d . .
H13E H 0.7315(2) 1.3494(4) 0.4362(2) 0.080 Uiso 1 calc R .
C136 C 0.7733(2) 1.3373(3) 0.3729(2) 0.0515(10) Uani 1 d . .
H13F H 0.7960(2) 1.3950(3) 0.3821(2) 0.080 Uiso 1 calc R .
B2 B 1.2633(3) 1.0188(4) 0.1301(2) 0.0561(12) Uani 1 d . .
C201 C 1.2256(2) 1.1231(3) 0.1122(2) 0.0590(11) Uani 1 d . .
C202 C 1.1952(3) 1.1537(4) 0.0544(3) 0.088(2) Uani 1 d . .
H20A H 1.1960(3) 1.1135(4) 0.0236(3) 0.080 Uiso 1 calc R .
C203 C 1.1631(3) 1.2420(5) 0.0399(3) 0.113(3) Uani 1 d . .
H20B H 1.1437(3) 1.2599(5) 0.0003(3) 0.080 Uiso 1 calc R .
C204 C 1.1606(3) 1.3019(4) 0.0845(4) 0.098(2) Uani 1 d . .
H20C H 1.1402(3) 1.3614(4) 0.0755(4) 0.080 Uiso 1 calc R .
C205 C 1.1881(3) 1.2738(4) 0.1424(3) 0.085(2) Uani 1 d . .
H20D H 1.1856(3) 1.3133(4) 0.1729(3) 0.080 Uiso 1 calc R .
C206 C 1.2197(2) 1.1863(3) 0.1555(2) 0.0657(12) Uani 1 d . .
H20E H 1.2381(2) 1.1686(3) 0.1952(2) 0.080 Uiso 1 calc R .
C211 C 1.3183(2) 1.0306(3) 0.1967(2) 0.0612(11) Uani 1 d . .
C212 C 1.3800(3) 1.0655(4) 0.2051(3) 0.082(2) Uani 1 d . .
H21A H 1.3913(3) 1.0788(4) 0.1718(3) 0.080 Uiso 1 calc R .
C213 C 1.4254(3) 1.0812(5) 0.2608(4) 0.105(2) Uani 1 d . .
H21B H 1.4660(3) 1.1054(5) 0.2639(4) 0.080 Uiso 1 calc R .
C214 C 1.4120(4) 1.0622(5) 0.3108(3) 0.104(2) Uani 1 d . .
H21C H 1.4432(4) 1.0720(5) 0.3480(3) 0.080 Uiso 1 calc R .
C215 C 1.3512(4) 1.0280(4) 0.3055(3) 0.092(2) Uani 1 d . .
H21D H 1.3408(4) 1.0146(4) 0.3393(3) 0.080 Uiso 1 calc R .
C216 C 1.3064(3) 1.0142(4) 0.2496(2) 0.0754(14) Uani 1 d . .
H21E H 1.2654(3) 0.9923(4) 0.2468(2) 0.080 Uiso 1 calc R .
C221 C 1.2986(2) 0.9859(4) 0.0819(2) 0.0611(11) Uani 1 d . .
C222 C 1.3283(3) 1.0504(4) 0.0553(3) 0.080(2) Uani 1 d . .
H22A H 1.3262(3) 1.1158(4) 0.0627(3) 0.080 Uiso 1 calc R .
C223 C 1.3616(3) 1.0204(6) 0.0174(3) 0.090(2) Uani 1 d . .
H22B H 1.3806(3) 1.0661(6) 0.0002(3) 0.080 Uiso 1 calc R .
C224 C 1.3664(3) 0.9269(5) 0.0059(2) 0.085(2) Uani 1 d . .
H22C H 1.3896(3) 0.9075(5) -0.0182(2) 0.080 Uiso 1 calc R .
C225 C 1.3367(3) 0.8608(5) 0.0299(2) 0.081(2) Uani 1 d . .
H22D H 1.3388(3) 0.7958(5) 0.0215(2) 0.080 Uiso 1 calc R .
C226 C 1.3032(2) 0.8904(4) 0.0672(2) 0.0683(13) Uani 1 d . .
H22E H 1.2831(2) 0.8439(4) 0.0828(2) 0.080 Uiso 1 calc R .
C231 C 1.2110(2) 0.9338(3) 0.1275(2) 0.0555(10) Uani 1 d . .
C232 C 1.1489(2) 0.9320(4) 0.0838(2) 0.0636(12) Uani 1 d . .
H23B H 1.1360(2) 0.9840(4) 0.0580(2) 0.080 Uiso 1 calc R .
C233 C 1.1060(3) 0.8562(5) 0.0775(2) 0.0793(15) Uani 1 d . .
H23C H 1.0648(3) 0.8593(5) 0.0488(2) 0.080 Uiso 1 calc R .
C234 C 1.1240(3) 0.7765(4) 0.1132(3) 0.081(2) Uani 1 d . .
H23D H 1.0956(3) 0.7251(4) 0.1087(3) 0.080 Uiso 1 calc R .
C235 C 1.1843(3) 0.7739(4) 0.1554(2) 0.0760(14) Uani 1 d . .
H23E H 1.1969(3) 0.7199(4) 0.1796(2) 0.080 Uiso 1 calc R .
C236 C 1.2270(2) 0.8499(3) 0.1632(2) 0.0644(12) Uani 1 d . .
H23F H 1.2676(2) 0.8458(3) 0.1927(2) 0.080 Uiso 1 calc R .
N5 N 1.0974(4) 1.2465(7) 0.2483(4) 0.159(3) Uani 1 d . .
C51 C 1.0740(4) 1.2966(7) 0.2737(5) 0.120(3) Uani 1 d . .
C52 C 1.0444(4) 1.3510(6) 0.3080(4) 0.144(3) Uani 1 d . .
H52A H 1.0432(4) 1.4178(6) 0.2974(4) 0.080 Uiso 1 d R .
H52B H 1.0010(4) 1.3282(6) 0.3004(4) 0.080 Uiso 1 d R .
H52C H 1.0691(4) 1.3434(6) 0.3495(4) 0.080 Uiso 1 d R .
C53 C 1.1888(8) 1.0921(10) 0.3680(5) 0.227(7) Uani 1 d . .
O1 O 1.1728(4) 1.0890(6) 0.3064(4) 0.206(3) Uani 1 d . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N1 Ni1 S1 95.12(12) . . ?
N1 Ni1 S2 174.64(13) . . ?
N1 Ni1 N3 89.0(2) . . ?
N3 Ni1 S2 95.52(11) . . ?
N3 Ni1 S1 173.76(11) . . ?
S2 Ni1 S1 80.61(4) . . ?
N2 Ni2 S1 95.76(11) . . ?
N2 Ni2 S2 176.32(10) . . ?
N2 Ni2 N4 88.80(14) . . ?
N4 Ni2 S1 175.09(10) . . ?
N4 Ni2 S2 94.75(11) . . ?
S2 Ni2 S1 80.65(4) . . ?
Ni1 S1 Ni2 85.60(4) . . ?
C11 S1 Ni1 104.02(15) . . ?
C11 S1 Ni2 104.66(14) . . ?
C17 N1 Ni1 121.0(3) . . ?
C18 N2 Ni2 120.1(3) . . ?
S1 C11 C12 119.8(3) . . ?
S1 C11 C16 120.3(3) . . ?
C12 C11 C16 119.9(4) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 C17 119.4(4) . . ?
C13 C12 C17 121.9(4) . . ?
C12 C13 C14 122.9(4) . . ?
C13 C14 C15 116.7(4) . . ?
C13 C14 C19 122.4(5) . . ?
C15 C14 C19 120.9(5) . . ?
C14 C15 C16 122.4(4) . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 C18 120.1(4) . . ?
C15 C16 C18 120.6(4) . . ?
N1 C17 C12 112.0(4) . . ?
N2 C18 C16 112.4(4) . . ?
C14 C19 C31A 111.2(6) . . ?
C14 C19 C32A 107.8(8) . . ?
C14 C19 C33A 112.6(6) . . ?
C14 C19 C31B 117.9(7) . . ?
C14 C19 C32B 111.2(8) . . ?
C14 C19 C33B 107.5(6) . . ?
C31A C19 C32A 101.7(8) . . ?
C31A C19 C33A 111.3(8) . . ?
C32A C19 C33A 111.6(9) . . ?
C31B C19 C32B 102.4(10) . . ?
C31B C19 C33B 113.3(9) . . ?
C32B C19 C33B 103.7(10) . . ?
Ni1 S2 Ni2 85.87(4) . . ?
C21 S2 Ni1 107.54(13) . . ?
C21 S2 Ni2 106.55(13) . . ?
C27 N3 Ni1 119.3(3) . . ?
C28 N4 Ni2 120.2(3) . . ?
S2 C21 C22 120.7(3) . . ?
S2 C21 C26 119.6(3) . . ?
C22 C21 C26 119.7(4) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 C27 119.9(4) . . ?
C23 C22 C27 120.1(4) . . ?
C22 C23 C24 122.4(4) . . ?
C23 C24 C25 116.3(4) . . ?
C23 C24 C29 122.3(5) . . ?
C25 C24 C29 121.4(4) . . ?
C24 C25 C26 122.6(4) . . ?
C21 C26 C25 118.9(4) . . ?
C21 C26 C28 120.7(4) . . ?
C25 C26 C28 120.4(4) . . ?
N3 C27 C22 112.1(3) . . ?
N4 C28 C26 110.6(3) . . ?
C24 C29 C41A 112.8(8) . . ?
C24 C29 C42A 107.5(7) . . ?
C24 C29 C43A 113.7(7) . . ?
C24 C29 C41B 112.6(7) . . ?
C24 C29 C42B 110.8(8) . . ?
C24 C29 C43B 108.0(7) . . ?
C41A C29 C42A 110.1(10) . . ?
C41A C29 C43A 111.8(9) . . ?
C42A C29 C43A 100.1(9) . . ?
C41B C29 C42B 107.1(11) . . ?
C41B C29 C43B 106.1(9) . . ?
C42B C29 C43B 112.3(11) . . ?
C101 B1 C111 114.2(3) . . ?
C101 B1 C121 103.8(3) . . ?
C101 B1 C131 112.6(3) . . ?
C111 B1 C121 110.8(3) . . ?
C111 B1 C131 105.3(3) . . ?
C121 B1 C131 110.2(3) . . ?
C102 C101 B1 120.5(4) . . ?
C106 C101 B1 124.5(4) . . ?
C102 C101 C106 114.4(4) . . ?
C101 C102 C103 122.2(6) . . ?
C102 C103 C104 121.4(7) . . ?
C103 C104 C105 118.9(6) . . ?
C104 C105 C106 120.4(7) . . ?
C101 C106 C105 122.5(6) . . ?
C112 C111 B1 123.0(4) . . ?
C116 C111 B1 122.3(4) . . ?
C112 C111 C116 114.4(4) . . ?
C111 C112 C113 122.8(5) . . ?
C112 C113 C114 120.1(5) . . ?
C113 C114 C115 119.6(5) . . ?
C114 C115 C116 119.7(5) . . ?
C111 C116 C115 123.3(5) . . ?
C122 C121 B1 120.7(3) . . ?
C126 C121 B1 123.6(3) . . ?
C122 C121 C126 115.2(4) . . ?
C121 C122 C123 122.3(4) . . ?
C122 C123 C124 120.4(4) . . ?
C123 C124 C125 118.7(4) . . ?
C124 C125 C126 120.6(5) . . ?
C121 C126 C125 122.8(4) . . ?
C132 C131 B1 119.4(3) . . ?
C136 C131 B1 125.6(4) . . ?
C132 C131 C136 114.9(4) . . ?
C131 C132 C136 122.6(4) . . ?
C132 C133 C134 120.7(5) . . ?
C133 C134 C135 119.1(4) . . ?
C134 C135 C136 120.3(4) . . ?
C131 C136 C135 122.3(4) . . ?
C201 B2 C211 107.4(4) . . ?
C201 B2 C221 112.0(4) . . ?
C201 B2 C231 110.0(4) . . ?
C211 B2 C221 109.8(4) . . ?
C211 B2 C231 112.5(4) . . ?
C221 B2 C231 105.3(4) . . ?
C202 C201 B2 123.8(4) . . ?
C206 C201 B2 121.7(4) . . ?
C202 C201 C206 114.4(4) . . ?
C201 C202 C203 123.2(6) . . ?
C202 C203 C204 119.5(6) . . ?
C203 C204 C205 119.6(5) . . ?
C204 C205 C206 119.8(6) . . ?
C201 C206 C205 123.5(5) . . ?
C212 C211 B2 122.1(4) . . ?
C216 C211 B2 124.0(4) . . ?
C212 C211 C216 113.7(5) . . ?
C211 C212 C213 122.9(6) . . ?
C212 C213 C214 121.2(7) . . ?
C213 C214 C215 118.9(6) . . ?
C214 C215 C216 118.9(6) . . ?
C211 C216 C215 124.4(6) . . ?
C222 C221 B2 123.1(5) . . ?
C226 C221 B2 122.2(4) . . ?
C222 C221 C226 114.7(4) . . ?
C221 C222 C223 122.2(6) . . ?
C222 C223 C224 121.0(6) . . ?
C223 C224 C225 119.0(5) . . ?
C224 C225 C226 120.2(6) . . ?
C221 C226 C225 122.9(5) . . ?
C232 C231 C236 114.3(4) . . ?
C232 C231 B2 122.1(4) . . ?
C236 C231 B2 123.1(4) . . ?
C231 C232 C233 123.0(5) . . ?
C232 C233 C234 120.4(5) . . ?
C233 C234 C235 118.8(5) . . ?
C234 C235 C236 121.4(5) . . ?
C231 C236 C235 122.0(5) . . ?
N5 C51 C52 174.8(10) . . ?
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 N1 1.930(3) . ?
Ni1 N3 1.941(4) . ?
Ni1 S2 2.1828(13) . ?
Ni1 S1 2.1885(13) . ?
Ni1 Ni2 2.9731(9) . ?
Ni2 N2 1.935(3) . ?
Ni2 N4 1.939(3) . ?
Ni2 S2 2.1819(12) . ?
Ni2 S1 2.1875(12) . ?
S1 C11 1.779(4) . ?
N1 C17 1.481(6) . ?
N2 C18 1.482(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.384(6) . ?
C12 C13 1.385(6) . ?
C12 C17 1.500(6) . ?
C13 C14 1.386(7) . ?
C14 C15 1.384(7) . ?
C14 C19 1.534(6) . ?
C15 C16 1.389(6) . ?
C16 C18 1.488(6) . ?
C19 C31A 1.630(14) . ?
C19 C31B 1.370(13) . ?
C19 C32A 1.51(2) . ?
C19 C32B 1.63(2) . ?
C19 C33A 1.445(12) . ?
C19 C33B 1.525(14) . ?
S2 C21 1.774(4) . ?
N3 C27 1.493(6) . ?
N4 C28 1.500(5) . ?
C21 C22 1.382(6) . ?
C21 C26 1.394(5) . ?
C22 C23 1.373(6) . ?
C22 C27 1.508(6) . ?
C23 C24 1.392(6) . ?
C24 C25 1.396(6) . ?
C24 C29 1.526(7) . ?
C25 C26 1.385(6) . ?
C26 C28 1.491(6) . ?
C29 C41A 1.41(2) . ?
C29 C42B 1.41(2) . ?
C29 C42A 1.58(2) . ?
C29 C41B 1.585(15) . ?
C29 C43B 1.52(2) . ?
C29 C43A 1.569(14) . ?
B1 C101 1.638(6) . ?
B1 C111 1.649(6) . ?
B1 C121 1.641(6) . ?
B1 C131 1.649(6) . ?
C101 C102 1.405(6) . ?
C101 C106 1.388(7) . ?
C102 C103 1.376(8) . ?
C103 C104 1.355(10) . ?
C104 C105 1.350(10) . ?
C105 C106 1.403(8) . ?
C111 C112 1.406(6) . ?
C111 C116 1.389(6) . ?
C112 C113 1.388(7) . ?
C113 C114 1.363(8) . ?
C114 C115 1.369(8) . ?
C115 C116 1.391(7) . ?
C121 C122 1.410(5) . ?
C121 C126 1.380(6) . ?
C122 C123 1.378(6) . ?
C123 C124 1.380(7) . ?
C124 C125 1.366(7) . ?
C125 C126 1.387(6) . ?
C131 C132 1.400(6) . ?
C131 C136 1.397(5) . ?
C132 C133 1.381(6) . ?
C133 C134 1.365(7) . ?
C134 C135 1.366(7) . ?
C135 C136 1.398(6) . ?
B2 C201 1.651(7) . ?
B2 C211 1.645(7) . ?
B2 C221 1.658(6) . ?
B2 C231 1.635(7) . ?
C201 C202 1.382(7) . ?
C201 C206 1.397(6) . ?
C202 C203 1.398(8) . ?
C203 C204 1.369(10) . ?
C204 C205 1.363(9) . ?
C205 C206 1.381(7) . ?
C211 C212 1.386(7) . ?
C211 C216 1.395(7) . ?
C212 C213 1.380(9) . ?
C213 C214 1.352(10) . ?
C214 C215 1.381(10) . ?
C215 C216 1.377(8) . ?
C221 C222 1.384(7) . ?
C221 C226 1.386(7) . ?
C222 C223 1.408(7) . ?
C223 C224 1.340(9) . ?
C224 C225 1.362(8) . ?
C225 C226 1.397(6) . ?
C231 C232 1.404(6) . ?
C231 C236 1.417(6) . ?
C232 C233 1.386(7) . ?
C233 C234 1.372(8) . ?
C234 C235 1.362(8) . ?
C235 C236 1.381(7) . ?
N5 C51 1.153(10) . ?
C51 C52 1.425(11) . ?
C53 O1 1.393(12) . ?
