#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317162.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_4317162
loop_
_publ_author_name
'Ulrike Lehmann'
'Julia Klingele'
'Vasile Lozan'
'Gunther Steinfeld'
'Marco H. Klingele'
'Steffen Käss'
'Axel Rodenstein'
'Berthold Kersting'
_publ_contact_author_address
; Institut fuer Anorganische Chemie
  Universitaet Leipzig, Johannisallee 29
  04103 Leipzig
  Germany
;
_publ_contact_author_email       b.kersting@uni-leipzig.de
_publ_contact_author_fax         '+49/(0)341/973 6199'
_publ_contact_author_name        'Prof. Dr Berthold Kersting'
_publ_contact_author_phone       '+49/(0)341/973 6143'
_publ_section_title
;
 Dependence of the Chemical Properties of Macrocyclic [NiII2L(μ-O2CR)]+
 Complexes on the Basicity of the Carboxylato Coligands (L2-= macrocyclic
 N6S2ligand)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11018
_journal_page_last               11029
_journal_paper_doi               10.1021/ic101574a
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source
;
 Crystals were grown by slow evaporation from a mixed ethanol/
 acetonitrile solvent system
;
_chemical_formula_structural
; 
 [Ni2L(u-O2CCF3)][BPh4].CH3CN 
;
_chemical_formula_sum            'C66 H87 B F3 N7 Ni2 O2 S2'
_chemical_formula_weight         1259.78
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.728(11)
_cell_angle_beta                 92.533(12)
_cell_angle_gamma                108.491(12)
_cell_formula_units_Z            2
_cell_length_a                   13.385(2)
_cell_length_b                   15.598(2)
_cell_length_c                   17.406(2)
_cell_measurement_temperature    213(2)
_cell_volume                     3263.6(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'STOE-IPDS I'
_diffrn_measurement_method       hemisphere
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30434
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13914
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                8878
_reflns_number_total             13914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101574a_si_001_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3263.4(9)
_cod_database_code               4317162
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
Ni1 Ni 1.125926(19) 0.926665(18) 0.248830(18) 0.02419(7) Uani 1 1 d . . .
Ni2 Ni 1.179493(19) 1.140817(18) 0.199011(18) 0.02521(7) Uani 1 1 d . . .
S1 S 1.05501(4) 0.97328(4) 0.13666(3) 0.02647(12) Uani 1 1 d . . .
S2 S 1.28619(4) 1.05035(4) 0.23457(4) 0.02898(12) Uani 1 1 d . . .
O1 O 1.08346(11) 1.02118(10) 0.33653(9) 0.0306(3) Uani 1 1 d . . .
O2 O 1.11471(11) 1.15810(10) 0.30471(10) 0.0309(3) Uani 1 1 d . . .
F1A F 1.0868(11) 1.2386(5) 0.4535(7) 0.121(6) Uani 0.511(19) 1 d PD A 1
F2A F 1.0656(15) 1.1159(11) 0.4838(6) 0.129(6) Uani 0.511(19) 1 d PD A 1
F3A F 0.9446(5) 1.1286(12) 0.4141(6) 0.132(6) Uani 0.511(19) 1 d PD A 1
F1B F 1.1192(9) 1.1747(12) 0.4873(5) 0.131(5) Uani 0.489(19) 1 d PD A 2
F2B F 0.9653(11) 1.0860(6) 0.4394(7) 0.118(5) Uani 0.489(19) 1 d PD A 2
F3B F 1.0226(16) 1.2212(10) 0.4269(9) 0.146(8) Uani 0.489(19) 1 d PD A 2
N1 N 0.96530(13) 0.81781(12) 0.24351(12) 0.0303(4) Uani 1 1 d . . .
N2 N 1.15606(14) 0.80345(12) 0.17585(13) 0.0365(5) Uani 1 1 d . . .
N3 N 1.21718(13) 0.90492(13) 0.34943(12) 0.0342(4) Uani 1 1 d . . .
N4 N 1.30892(14) 1.28085(12) 0.26220(13) 0.0351(5) Uani 1 1 d . . .
N5 N 1.24838(13) 1.16091(12) 0.09314(12) 0.0315(4) Uani 1 1 d . . .
N6 N 1.06041(13) 1.19752(12) 0.15064(12) 0.0289(4) Uani 1 1 d . . .
C1 C 0.93376(14) 0.98334(14) 0.16814(13) 0.0261(4) Uani 1 1 d . . .
C2 C 0.90289(15) 1.06006(14) 0.16365(14) 0.0284(5) Uani 1 1 d . . .
C3 C 0.81397(16) 1.07336(16) 0.19790(15) 0.0323(5) Uani 1 1 d . . .
H3 H 0.7959 1.1265 0.1966 0.039 Uiso 1 1 calc R . .
C4 C 0.75144(16) 1.00999(16) 0.23382(15) 0.0337(5) Uani 1 1 d . B .
C5 C 0.77683(16) 0.92865(16) 0.22935(15) 0.0347(5) Uani 1 1 d . . .
H5 H 0.7323 0.8822 0.2490 0.042 Uiso 1 1 calc R . .
C6 C 0.86612(15) 0.91353(14) 0.19673(14) 0.0290(5) Uani 1 1 d . . .
C7 C 0.88336(16) 0.81980(15) 0.18284(15) 0.0325(5) Uani 1 1 d . . .
H7A H 0.8152 0.7714 0.1823 0.039 Uiso 1 1 calc R . .
H7B H 0.9042 0.8013 0.1289 0.039 Uiso 1 1 calc R . .
C8 C 0.91971(18) 0.8232(2) 0.31999(17) 0.0462(6) Uani 1 1 d . . .
H8A H 0.8470 0.7789 0.3083 0.069 Uiso 1 1 calc R . .
H8B H 0.9203 0.8875 0.3454 0.069 Uiso 1 1 calc R . .
H8C H 0.9619 0.8067 0.3564 0.069 Uiso 1 1 calc R . .
C9 C 0.97904(17) 0.72291(15) 0.21112(17) 0.0410(6) Uani 1 1 d . . .
H9A H 0.9095 0.6735 0.1872 0.049 Uiso 1 1 calc R . .
H9B H 1.0088 0.7074 0.2557 0.049 Uiso 1 1 calc R . .
C10 C 1.05258(18) 0.72423(15) 0.14742(17) 0.0413(6) Uani 1 1 d . . .
H10A H 1.0656 0.6636 0.1311 0.050 Uiso 1 1 calc R . .
H10B H 1.0171 0.7296 0.0994 0.050 Uiso 1 1 calc R . .
C11 C 1.2066(3) 0.8169(2) 0.1041(2) 0.0745(11) Uani 1 1 d . . .
H11A H 1.2224 0.7603 0.0762 0.112 Uiso 1 1 calc R . .
H11B H 1.2721 0.8716 0.1216 0.112 Uiso 1 1 calc R . .
H11C H 1.1584 0.8277 0.0677 0.112 Uiso 1 1 calc R . .
C12 C 1.22824(19) 0.78024(17) 0.2281(2) 0.0514(8) Uani 1 1 d . . .
H12A H 1.3022 0.8149 0.2248 0.062 Uiso 1 1 calc R . .
H12B H 1.2167 0.7119 0.2069 0.062 Uiso 1 1 calc R . .
C13 C 1.2123(2) 0.80461(17) 0.3157(2) 0.0512(8) Uani 1 1 d . . .
H13A H 1.1430 0.7619 0.3206 0.061 Uiso 1 1 calc R . .
H13B H 1.2675 0.7946 0.3473 0.061 Uiso 1 1 calc R . .
C14 C 1.1773(2) 0.9193(2) 0.42891(18) 0.0565(8) Uani 1 1 d . . .
H14A H 1.1032 0.8789 0.4211 0.085 Uiso 1 1 calc R . .
H14B H 1.1833 0.9856 0.4520 0.085 Uiso 1 1 calc R . .
H14C H 1.2193 0.9029 0.4655 0.085 Uiso 1 1 calc R . .
C15 C 1.33198(16) 0.96653(15) 0.36647(16) 0.0344(5) Uani 1 1 d . . .
H15A H 1.3637 0.9498 0.3171 0.041 Uiso 1 1 calc R . .
H15B H 1.3679 0.9512 0.4083 0.041 Uiso 1 1 calc R . .
C16 C 1.35516(15) 1.07288(15) 0.39409(15) 0.0306(5) Uani 1 1 d . . .
C17 C 1.34696(15) 1.11797(15) 0.33540(14) 0.0295(5) Uani 1 1 d . . .
C18 C 1.39141(16) 1.21792(15) 0.35866(15) 0.0336(5) Uani 1 1 d . . .
C19 C 1.43101(17) 1.27064(16) 0.43998(16) 0.0375(6) Uani 1 1 d . . .
H19 H 1.4586 1.3375 0.4547 0.045 Uiso 1 1 calc R . .
C20 C 1.43139(17) 1.22797(16) 0.50058(16) 0.0366(5) Uani 1 1 d . . .
C21 C 1.39626(16) 1.12802(16) 0.47432(15) 0.0354(5) Uani 1 1 d . . .
H21 H 1.4007 1.0970 0.5126 0.043 Uiso 1 1 calc R . .
C22 C 1.40569(16) 1.26616(16) 0.29411(16) 0.0370(6) Uani 1 1 d . . .
H22A H 1.4624 1.3285 0.3164 0.044 Uiso 1 1 calc R . .
H22B H 1.4298 1.2280 0.2485 0.044 Uiso 1 1 calc R . .
C23 C 1.2834(2) 1.34946(17) 0.33088(18) 0.0491(7) Uani 1 1 d . . .
H23A H 1.2670 1.3219 0.3741 0.074 Uiso 1 1 calc R . .
H23B H 1.2225 1.3630 0.3123 0.074 Uiso 1 1 calc R . .
H23C H 1.3443 1.4081 0.3510 0.074 Uiso 1 1 calc R . .
C24 C 1.33772(19) 1.32396(17) 0.19652(17) 0.0443(6) Uani 1 1 d . . .
H24A H 1.4068 1.3757 0.2148 0.053 Uiso 1 1 calc R . .
H24B H 1.2843 1.3513 0.1851 0.053 Uiso 1 1 calc R . .
C25 C 1.34373(17) 1.25029(18) 0.11939(16) 0.0434(6) Uani 1 1 d . . .
H25A H 1.3520 1.2787 0.0756 0.052 Uiso 1 1 calc R . .
H25B H 1.4073 1.2338 0.1280 0.052 Uiso 1 1 calc R . .
C26 C 1.2806(2) 1.08002(18) 0.04630(17) 0.0448(6) Uani 1 1 d . . .
H26A H 1.2212 1.0207 0.0348 0.067 Uiso 1 1 calc R . .
H26B H 1.3405 1.0774 0.0779 0.067 Uiso 1 1 calc R . .
H26C H 1.3010 1.0894 -0.0043 0.067 Uiso 1 1 calc R . .
C27 C 1.16545(17) 1.16928(17) 0.03896(15) 0.0371(5) Uani 1 1 d . . .
H27A H 1.1140 1.1055 0.0107 0.045 Uiso 1 1 calc R . .
H27B H 1.1991 1.1955 -0.0021 0.045 Uiso 1 1 calc R . .
C28 C 1.10687(17) 1.23185(16) 0.08372(15) 0.0359(5) Uani 1 1 d . . .
H28A H 1.1561 1.2977 0.1064 0.043 Uiso 1 1 calc R . .
H28B H 1.0498 1.2309 0.0459 0.043 Uiso 1 1 calc R . .
C29 C 1.03528(19) 1.27424(16) 0.20997(17) 0.0410(6) Uani 1 1 d . . .
H29A H 1.0970 1.3323 0.2260 0.061 Uiso 1 1 calc R . .
H29B H 1.0164 1.2555 0.2574 0.061 Uiso 1 1 calc R . .
H29C H 0.9760 1.2853 0.1855 0.061 Uiso 1 1 calc R . .
C30 C 0.95706(16) 1.11888(15) 0.11197(15) 0.0315(5) Uani 1 1 d . . .
H30A H 0.9697 1.0758 0.0631 0.038 Uiso 1 1 calc R . .
H30B H 0.9077 1.1469 0.0946 0.038 Uiso 1 1 calc R . .
C31 C 0.65628(18) 1.02701(19) 0.27415(17) 0.0456(7) Uani 1 1 d D . .
C32A C 0.6689(5) 1.0284(5) 0.3592(4) 0.0625(17) Uani 0.602(7) 1 d PD B 1
H32A H 0.7268 1.0855 0.3910 0.094 Uiso 0.602(7) 1 calc PR B 1
H32B H 0.6848 0.9726 0.3615 0.094 Uiso 0.602(7) 1 calc PR B 1
H32C H 0.6034 1.0279 0.3811 0.094 Uiso 0.602(7) 1 calc PR B 1
C33A C 0.6336(5) 1.1119(5) 0.2661(5) 0.079(3) Uani 0.602(7) 1 d PD B 1
H33A H 0.5726 1.1176 0.2925 0.119 Uiso 0.602(7) 1 calc PR B 1
H33B H 0.6183 1.1045 0.2091 0.119 Uiso 0.602(7) 1 calc PR B 1
H33C H 0.6952 1.1689 0.2915 0.119 Uiso 0.602(7) 1 calc PR B 1
C34A C 0.5542(3) 0.9347(5) 0.2253(4) 0.089(3) Uani 0.602(7) 1 d PD B 1
H34A H 0.5682 0.8773 0.2248 0.134 Uiso 0.602(7) 1 calc PR B 1
H34B H 0.5406 0.9345 0.1701 0.134 Uiso 0.602(7) 1 calc PR B 1
H34C H 0.4924 0.9370 0.2518 0.134 Uiso 0.602(7) 1 calc PR B 1
C32B C 0.7017(7) 1.1372(5) 0.3382(6) 0.081(4) Uani 0.398(7) 1 d PD B 2
H32D H 0.6423 1.1557 0.3575 0.121 Uiso 0.398(7) 1 calc PR B 2
H32E H 0.7410 1.1804 0.3108 0.121 Uiso 0.398(7) 1 calc PR B 2
H32F H 0.7484 1.1402 0.3839 0.121 Uiso 0.398(7) 1 calc PR B 2
C33B C 0.5740(6) 1.0267(9) 0.2155(6) 0.082(4) Uani 0.398(7) 1 d PD B 2
H33D H 0.5502 0.9664 0.1718 0.122 Uiso 0.398(7) 1 calc PR B 2
H33E H 0.6032 1.0784 0.1936 0.122 Uiso 0.398(7) 1 calc PR B 2
H33F H 0.5141 1.0350 0.2424 0.122 Uiso 0.398(7) 1 calc PR B 2
C34B C 0.6179(7) 0.9697(7) 0.3301(6) 0.060(3) Uani 0.398(7) 1 d PD B 2
H34D H 0.6786 0.9675 0.3610 0.090 Uiso 0.398(7) 1 calc PR B 2
H34E H 0.5732 0.9053 0.2984 0.090 Uiso 0.398(7) 1 calc PR B 2
H34F H 0.5771 0.9992 0.3669 0.090 Uiso 0.398(7) 1 calc PR B 2
C35 C 1.4680(2) 1.28537(18) 0.59084(17) 0.0476(6) Uani 1 1 d . . .
C36 C 1.3688(3) 1.2610(2) 0.6368(2) 0.0688(9) Uani 1 1 d . . .
H36A H 1.3140 1.2808 0.6165 0.103 Uiso 1 1 calc R . .
H36B H 1.3906 1.2944 0.6945 0.103 Uiso 1 1 calc R . .
H36C H 1.3409 1.1928 0.6276 0.103 Uiso 1 1 calc R . .
C37 C 1.5043(3) 1.3924(2) 0.6077(2) 0.0686(9) Uani 1 1 d . . .
H37A H 1.5674 1.4125 0.5829 0.103 Uiso 1 1 calc R . .
H37B H 1.5206 1.4244 0.6658 0.103 Uiso 1 1 calc R . .
H37C H 1.4480 1.4088 0.5851 0.103 Uiso 1 1 calc R . .
C38 C 1.5527(3) 1.2566(3) 0.6254(2) 0.0833(11) Uani 1 1 d . . .
H38A H 1.5258 1.1884 0.6162 0.125 Uiso 1 1 calc R . .
H38B H 1.5715 1.2901 0.6832 0.125 Uiso 1 1 calc R . .
H38C H 1.6152 1.2727 0.5991 0.125 Uiso 1 1 calc R . .
C39 C 1.08615(15) 1.10408(14) 0.34660(14) 0.0278(5) Uani 1 1 d . A .
C40 C 1.0468(2) 1.14798(19) 0.4255(2) 0.0513(7) Uani 1 1 d D . .
N7 N 0.8682(5) 0.3424(4) 0.5463(4) 0.162(2) Uani 1 1 d . . .
C41 C 0.9000(4) 0.3586(4) 0.4919(4) 0.1084(15) Uani 1 1 d . . .
C42 C 0.9396(4) 0.3789(4) 0.4197(3) 0.1126(16) Uani 1 1 d . . .
H42A H 0.9060 0.3234 0.3723 0.169 Uiso 1 1 calc R . .
H42B H 1.0162 0.3939 0.4258 0.169 Uiso 1 1 calc R . .
H42C H 0.9227 0.4327 0.4133 0.169 Uiso 1 1 calc R . .
B1 B 0.76080(19) 0.43624(17) 0.16887(17) 0.0318(6) Uani 1 1 d . . .
C101 C 0.69429(16) 0.32702(15) 0.10703(15) 0.0315(5) Uani 1 1 d . . .
C102 C 0.60683(17) 0.30471(17) 0.04875(17) 0.0396(6) Uani 1 1 d . . .
H102 H 0.5843 0.3544 0.0436 0.047 Uiso 1 1 calc R . .
C103 C 0.55172(18) 0.21263(18) -0.00188(17) 0.0465(6) Uani 1 1 d . . .
H103 H 0.4935 0.2014 -0.0402 0.056 Uiso 1 1 calc R . .
C104 C 0.58159(19) 0.13698(16) 0.00356(17) 0.0418(6) Uani 1 1 d . . .
H104 H 0.5438 0.0745 -0.0304 0.050 Uiso 1 1 calc R . .
C105 C 0.66792(19) 0.15519(17) 0.05987(17) 0.0421(6) Uani 1 1 d . . .
H105 H 0.6894 0.1049 0.0646 0.050 Uiso 1 1 calc R . .
C106 C 0.72294(18) 0.24793(16) 0.10947(16) 0.0377(5) Uani 1 1 d . . .
H106 H 0.7823 0.2587 0.1466 0.045 Uiso 1 1 calc R . .
C201 C 0.71842(16) 0.50983(15) 0.13481(15) 0.0334(5) Uani 1 1 d . . .
C202 C 0.75216(19) 0.53666(17) 0.06720(17) 0.0427(6) Uani 1 1 d . . .
H202 H 0.8086 0.5196 0.0450 0.051 Uiso 1 1 calc R . .
C203 C 0.7064(2) 0.58710(19) 0.03141(19) 0.0523(7) Uani 1 1 d . . .
H203 H 0.7316 0.6025 -0.0142 0.063 Uiso 1 1 calc R . .
C204 C 0.6246(2) 0.6145(2) 0.0623(2) 0.0575(8) Uani 1 1 d . . .
H204 H 0.5934 0.6486 0.0385 0.069 Uiso 1 1 calc R . .
C205 C 0.5894(2) 0.5906(2) 0.1290(2) 0.0605(8) Uani 1 1 d . . .
H205 H 0.5334 0.6087 0.1509 0.073 Uiso 1 1 calc R . .
C206 C 0.6355(2) 0.53974(18) 0.16477(18) 0.0474(6) Uani 1 1 d . . .
H206 H 0.6099 0.5252 0.2106 0.057 Uiso 1 1 calc R . .
C301 C 0.73975(16) 0.44758(16) 0.26335(15) 0.0343(5) Uani 1 1 d . . .
C302 C 0.69230(18) 0.37158(18) 0.29268(17) 0.0416(6) Uani 1 1 d . . .
H302 H 0.6665 0.3094 0.2557 0.050 Uiso 1 1 calc R . .
C303 C 0.6815(2) 0.3840(2) 0.37445(19) 0.0521(7) Uani 1 1 d . . .
H303 H 0.6490 0.3307 0.3911 0.063 Uiso 1 1 calc R . .
C304 C 0.7185(2) 0.4742(2) 0.43066(19) 0.0573(8) Uani 1 1 d . . .
H304 H 0.7128 0.4829 0.4858 0.069 Uiso 1 1 calc R . .
C305 C 0.7642(2) 0.5516(2) 0.40442(19) 0.0565(7) Uani 1 1 d . . .
H305 H 0.7886 0.6136 0.4418 0.068 Uiso 1 1 calc R . .
C306 C 0.7740(2) 0.53803(18) 0.32334(18) 0.0464(6) Uani 1 1 d . . .
H306 H 0.8051 0.5921 0.3074 0.056 Uiso 1 1 calc R . .
C401 C 0.89024(16) 0.45693(14) 0.16447(15) 0.0319(5) Uani 1 1 d . . .
C402 C 0.97020(17) 0.50279(15) 0.23276(16) 0.0370(5) Uani 1 1 d . . .
H402 H 0.9502 0.5217 0.2843 0.044 Uiso 1 1 calc R . .
C403 C 1.07845(18) 0.52120(16) 0.22664(19) 0.0452(7) Uani 1 1 d . . .
H403 H 1.1295 0.5521 0.2737 0.054 Uiso 1 1 calc R . .
C404 C 1.11069(19) 0.49412(17) 0.1517(2) 0.0476(7) Uani 1 1 d . . .
H404 H 1.1834 0.5072 0.1474 0.057 Uiso 1 1 calc R . .
C405 C 1.03448(19) 0.44742(17) 0.08287(18) 0.0447(6) Uani 1 1 d . . .
H405 H 1.0552 0.4282 0.0316 0.054 Uiso 1 1 calc R . .
C406 C 0.92736(18) 0.42919(16) 0.09014(16) 0.0389(6) Uani 1 1 d . . .
H406 H 0.8770 0.3966 0.0428 0.047 Uiso 1 1 calc R . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 164.84(6) . . ?
O1 Ni1 N3 87.33(7) . . ?
N2 Ni1 N3 83.00(8) . . ?
O1 Ni1 N1 87.44(6) . . ?
N2 Ni1 N1 82.53(7) . . ?
N3 Ni1 N1 98.68(6) . . ?
O1 Ni1 S2 93.46(4) . . ?
N2 Ni1 S2 98.41(5) . . ?
N3 Ni1 S2 91.38(5) . . ?
N1 Ni1 S2 169.93(5) . . ?
O1 Ni1 S1 93.02(5) . . ?
N2 Ni1 S1 98.57(6) . . ?
N3 Ni1 S1 169.78(4) . . ?
N1 Ni1 S1 91.54(5) . . ?
S2 Ni1 S1 78.40(2) . . ?
O2 Ni2 N5 164.71(6) . . ?
O2 Ni2 N4 87.24(7) . . ?
N5 Ni2 N4 82.87(7) . . ?
O2 Ni2 N6 88.23(6) . . ?
N5 Ni2 N6 81.74(7) . . ?
N4 Ni2 N6 98.36(6) . . ?
O2 Ni2 S2 94.33(4) . . ?
N5 Ni2 S2 97.64(5) . . ?
N4 Ni2 S2 92.07(5) . . ?
N6 Ni2 S2 169.37(5) . . ?
O2 Ni2 S1 93.03(4) . . ?
N5 Ni2 S1 98.61(5) . . ?
N4 Ni2 S1 170.73(5) . . ?
N6 Ni2 S1 90.91(5) . . ?
S2 Ni2 S1 78.67(2) . . ?
C1 S1 Ni2 101.21(7) . . ?
C1 S1 Ni1 101.13(7) . . ?
Ni2 S1 Ni1 90.30(2) . . ?
C17 S2 Ni1 104.25(7) . . ?
C17 S2 Ni2 103.75(7) . . ?
Ni1 S2 Ni2 92.01(2) . . ?
C39 O1 Ni1 133.16(14) . . ?
C39 O2 Ni2 131.37(14) . . ?
C8 N1 C9 109.04(18) . . ?
C8 N1 C7 106.97(17) . . ?
C9 N1 C7 106.32(18) . . ?
C8 N1 Ni1 117.69(14) . . ?
C9 N1 Ni1 105.30(12) . . ?
C7 N1 Ni1 110.98(12) . . ?
C10 N2 C11 108.5(2) . . ?
C10 N2 C12 110.47(17) . . ?
C11 N2 C12 108.6(2) . . ?
C10 N2 Ni1 107.68(13) . . ?
C11 N2 Ni1 113.88(14) . . ?
C12 N2 Ni1 107.71(16) . . ?
C13 N3 C14 109.5(2) . . ?
C13 N3 C15 107.28(17) . . ?
C14 N3 C15 106.47(19) . . ?
C13 N3 Ni1 103.68(15) . . ?
C14 N3 Ni1 117.29(15) . . ?
C15 N3 Ni1 112.20(13) . . ?
C23 N4 C24 109.82(19) . . ?
C23 N4 C22 106.67(19) . . ?
C24 N4 C22 107.34(17) . . ?
C23 N4 Ni2 117.51(14) . . ?
C24 N4 Ni2 104.15(14) . . ?
C22 N4 Ni2 110.97(13) . . ?
C27 N5 C26 107.6(2) . . ?
C27 N5 C25 110.85(17) . . ?
C26 N5 C25 109.12(18) . . ?
C27 N5 Ni2 106.88(12) . . ?
C26 N5 Ni2 113.91(13) . . ?
C25 N5 Ni2 108.48(15) . . ?
C29 N6 C30 107.20(17) . . ?
C29 N6 C28 109.91(17) . . ?
C30 N6 C28 105.98(18) . . ?
C29 N6 Ni2 116.53(15) . . ?
C30 N6 Ni2 111.06(12) . . ?
C28 N6 Ni2 105.69(12) . . ?
C2 C1 C6 118.95(18) . . ?
C2 C1 S1 120.66(14) . . ?
C6 C1 S1 120.38(15) . . ?
C3 C2 C1 119.81(18) . . ?
C3 C2 C30 120.65(18) . . ?
C1 C2 C30 119.01(18) . . ?
C4 C3 C2 121.91(19) . . ?
C3 C4 C5 117.01(19) . . ?
C3 C4 C31 121.64(19) . . ?
C5 C4 C31 121.32(19) . . ?
C4 C5 C6 122.61(18) . . ?
C5 C6 C1 118.97(18) . . ?
C5 C6 C7 121.16(18) . . ?
C1 C6 C7 119.47(19) . . ?
N1 C7 C6 116.17(18) . . ?
N1 C9 C10 110.67(17) . . ?
N2 C10 C9 113.2(2) . . ?
N2 C12 C13 113.82(19) . . ?
N3 C13 C12 111.7(2) . . ?
N3 C15 C16 116.29(17) . . ?
C21 C16 C17 119.6(2) . . ?
C21 C16 C15 120.9(2) . . ?
C17 C16 C15 119.0(2) . . ?
C18 C17 C16 118.3(2) . . ?
C18 C17 S2 120.68(17) . . ?
C16 C17 S2 120.95(16) . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 C22 120.6(2) . . ?
C17 C18 C22 119.3(2) . . ?
C18 C19 C20 122.7(2) . . ?
C19 C20 C21 116.1(2) . . ?
C19 C20 C35 123.0(2) . . ?
C21 C20 C35 120.9(2) . . ?
C16 C21 C20 122.9(2) . . ?
N4 C22 C18 115.69(17) . . ?
N4 C24 C25 111.34(18) . . ?
N5 C25 C24 113.86(18) . . ?
N5 C27 C28 113.1(2) . . ?
N6 C28 C27 110.38(17) . . ?
N6 C30 C2 116.56(19) . . ?
C33B C31 C32A 137.8(4) . . ?
C33B C31 C33A 53.5(5) . . ?
C32A C31 C33A 112.5(4) . . ?
C33B C31 C34B 116.2(5) . . ?
C32A C31 C34B 36.4(4) . . ?
C33A C31 C34B 129.7(4) . . ?
C33B C31 C4 111.6(4) . . ?
C32A C31 C4 110.2(3) . . ?
C33A C31 C4 114.3(3) . . ?
C34B C31 C4 114.5(3) . . ?
C32A C31 C34A 107.5(4) . . ?
C33A C31 C34A 106.7(4) . . ?
C4 C31 C34A 105.1(3) . . ?
C33B C31 C32B 105.0(6) . . ?
C4 C31 C32B 106.4(3) . . ?
C38 C35 C37 111.4(3) . . ?
C38 C35 C20 110.3(2) . . ?
C37 C35 C20 113.4(2) . . ?
C38 C35 C36 108.2(3) . . ?
C37 C35 C36 105.4(3) . . ?
C20 C35 C36 107.8(2) . . ?
O1 C39 O2 131.9(2) . . ?
O1 C39 C40 113.72(18) . . ?
O2 C39 C40 114.42(18) . . ?
F3B C40 F1B 106.3(7) . . ?
F3B C40 F2B 108.3(6) . . ?
F1B C40 F2B 105.5(6) . . ?
F1A C40 F3A 105.2(5) . . ?
F1A C40 F2A 106.7(7) . . ?
F3A C40 F2A 106.0(6) . . ?
F1A C40 C39 114.0(5) . . ?
F3B C40 C39 114.3(5) . . ?
F1B C40 C39 110.6(5) . . ?
F2B C40 C39 111.3(4) . . ?
F3A C40 C39 111.2(4) . . ?
F2A C40 C39 113.1(4) . . ?
N7 C41 C42 178.9(8) . . ?
C301 B1 C101 111.68(17) . . ?
C301 B1 C201 110.42(18) . . ?
C101 B1 C201 106.42(18) . . ?
C301 B1 C401 109.12(18) . . ?
C101 B1 C401 107.69(18) . . ?
C201 B1 C401 111.47(17) . . ?
C102 C101 C106 114.3(2) . . ?
C102 C101 B1 123.97(19) . . ?
C106 C101 B1 121.7(2) . . ?
C103 C102 C101 123.0(2) . . ?
C104 C103 C102 120.7(2) . . ?
C105 C104 C103 118.7(2) . . ?
C104 C105 C106 119.9(2) . . ?
C105 C106 C101 123.4(2) . . ?
C206 C201 C202 114.4(2) . . ?
C206 C201 B1 122.0(2) . . ?
C202 C201 B1 123.1(2) . . ?
C203 C202 C201 123.4(2) . . ?
C204 C203 C202 120.4(3) . . ?
C203 C204 C205 118.3(2) . . ?
C204 C205 C206 121.1(3) . . ?
C205 C206 C201 122.4(3) . . ?
C302 C301 C306 114.0(2) . . ?
C302 C301 B1 125.0(2) . . ?
C306 C301 B1 121.0(2) . . ?
C303 C302 C301 123.1(2) . . ?
C304 C303 C302 120.2(3) . . ?
C303 C304 C305 118.8(3) . . ?
C304 C305 C306 120.2(3) . . ?
C305 C306 C301 123.6(2) . . ?
C406 C401 C402 114.8(2) . . ?
C406 C401 B1 121.3(2) . . ?
C402 C401 B1 123.9(2) . . ?
C403 C402 C401 122.4(2) . . ?
C404 C403 C402 120.3(2) . . ?
C403 C404 C405 119.2(2) . . ?
C404 C405 C406 119.7(3) . . ?
C405 C406 C401 123.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0345(15) . ?
Ni1 N2 2.1450(19) . ?
Ni1 N3 2.2558(19) . ?
Ni1 N1 2.2562(16) . ?
Ni1 S2 2.4663(7) . ?
Ni1 S1 2.5165(7) . ?
Ni2 O2 2.0526(15) . ?
Ni2 N5 2.1548(18) . ?
Ni2 N4 2.2428(18) . ?
Ni2 N6 2.2883(17) . ?
Ni2 S2 2.4731(7) . ?
Ni2 S1 2.4957(8) . ?
S1 C1 1.775(2) . ?
S2 C17 1.766(2) . ?
O1 C39 1.242(2) . ?
O2 C39 1.250(2) . ?
F1A C40 1.273(7) . ?
F2A C40 1.302(7) . ?
F3A C40 1.297(6) . ?
F1B C40 1.290(8) . ?
F2B C40 1.293(7) . ?
F3B C40 1.276(7) . ?
N1 C8 1.480(3) . ?
N1 C9 1.498(3) . ?
N1 C7 1.502(3) . ?
N2 C10 1.481(3) . ?
N2 C11 1.482(3) . ?
N2 C12 1.492(3) . ?
N3 C13 1.483(3) . ?
N3 C14 1.487(3) . ?
N3 C15 1.494(3) . ?
N4 C23 1.491(3) . ?
N4 C24 1.491(3) . ?
N4 C22 1.496(3) . ?
N5 C27 1.486(3) . ?
N5 C26 1.492(3) . ?
N5 C25 1.495(3) . ?
N6 C29 1.479(3) . ?
N6 C30 1.496(3) . ?
N6 C28 1.497(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.401(3) . ?
C2 C30 1.513(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.397(3) . ?
C4 C31 1.540(3) . ?
C5 C6 1.403(3) . ?
C6 C7 1.505(3) . ?
C9 C10 1.515(4) . ?
C12 C13 1.503(4) . ?
C15 C16 1.510(3) . ?
C16 C21 1.390(3) . ?
C16 C17 1.415(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.396(3) . ?
C18 C22 1.510(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.402(3) . ?
C20 C35 1.534(4) . ?
C24 C25 1.520(4) . ?
C27 C28 1.509(3) . ?
C31 C33B 1.466(7) . ?
C31 C32A 1.476(6) . ?
C31 C33A 1.491(5) . ?
C31 C34B 1.505(7) . ?
C31 C34A 1.615(6) . ?
C31 C32B 1.656(8) . ?
C35 C38 1.506(4) . ?
C35 C37 1.517(4) . ?
C35 C36 1.579(4) . ?
C39 C40 1.544(4) . ?
N7 C41 1.117(6) . ?
C41 C42 1.462(7) . ?
B1 C301 1.649(4) . ?
B1 C101 1.659(3) . ?
B1 C201 1.663(3) . ?
B1 C401 1.668(3) . ?
C101 C102 1.398(3) . ?
C101 C106 1.414(3) . ?
C102 C103 1.388(3) . ?
C103 C104 1.386(3) . ?
C104 C105 1.381(4) . ?
C105 C106 1.389(3) . ?
C201 C206 1.400(3) . ?
C201 C202 1.405(3) . ?
C202 C203 1.391(3) . ?
C203 C204 1.374(4) . ?
C204 C205 1.375(4) . ?
C205 C206 1.399(4) . ?
C301 C302 1.403(3) . ?
C301 C306 1.411(3) . ?
C302 C303 1.400(4) . ?
C303 C304 1.380(4) . ?
C304 C305 1.383(4) . ?
C305 C306 1.384(4) . ?
C401 C406 1.407(3) . ?
C401 C402 1.408(3) . ?
C402 C403 1.400(3) . ?
C403 C404 1.384(4) . ?
C404 C405 1.387(4) . ?
C405 C406 1.389(3) . ?
