#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003366.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_7003366
loop_
_publ_author_name
'Pugh, David'
'Boyle, Aimee'
'Danopoulos, Andreas A.'
_publ_section_title
;
 ‘Pincer’ pyridine dicarbene complexes of nickel and
 their derivatives. Unusual ring opening of a coordinated
 imidazol-2-ylidene
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1087
_journal_page_last               1094
_journal_paper_doi               10.1039/b715769j
_journal_year                    2008
_chemical_formula_moiety         'C41 H49 F6 N5 Ni O7 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H65 F6 N5 Ni O9 S2'
_chemical_formula_weight         1104.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7194(19)
_cell_length_b                   25.510(3)
_cell_length_c                   14.1716(13)
_cell_measurement_reflns_used    6193
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6685.0(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'enCIFer (2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28442
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0933P)²+16.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                4876
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715769j.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        6685.2(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7003366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3893(2) 0.18511(16) -0.0705(3) 0.0350(9) Uani 1 1 d . . .
C2 C 0.3172(2) 0.19718(18) -0.1141(4) 0.0443(11) Uani 1 1 d . . .
C3 C 0.2952(3) 0.2491(2) -0.1523(4) 0.0521(12) Uani 1 1 d . . .
H3 H 0.2469 0.2592 -0.1834 0.063 Uiso 1 1 calc R . .
C4 C 0.3418(3) 0.2852(2) -0.1454(4) 0.0553(13) Uani 1 1 d . . .
H4 H 0.3255 0.3199 -0.1724 0.066 Uiso 1 1 calc R . .
C5 C 0.4127(3) 0.27178(19) -0.0995(4) 0.0484(11) Uani 1 1 d . . .
H5 H 0.4446 0.2976 -0.0941 0.058 Uiso 1 1 calc R . .
C6 C 0.4380(2) 0.22084(17) -0.0611(4) 0.0400(10) Uani 1 1 d . . .
C7 C 0.2646(3) 0.1582(2) -0.1208(4) 0.0540(13) Uani 1 1 d . . .
H7 H 0.2926 0.1257 -0.0795 0.065 Uiso 1 1 calc R . .
C8 C 0.2331(3) 0.1791(2) -0.0571(5) 0.0688(16) Uani 1 1 d . . .
H8A H 0.2726 0.1885 0.0226 0.103 Uiso 1 1 calc R . .
H8B H 0.2030 0.1520 -0.0559 0.103 Uiso 1 1 calc R . .
H8C H 0.2036 0.2102 -0.0974 0.103 Uiso 1 1 calc R . .
C9 C 0.2067(3) 0.1432(3) -0.2463(5) 0.0795(18) Uani 1 1 d . . .
H9A H 0.1825 0.1749 -0.2917 0.119 Uiso 1 1 calc R . .
H9B H 0.1711 0.1201 -0.2494 0.119 Uiso 1 1 calc R . .
H9C H 0.2291 0.1248 -0.2786 0.119 Uiso 1 1 calc R . .
C10 C 0.5150(2) 0.20496(19) -0.0133(4) 0.0457(11) Uani 1 1 d . . .
H10 H 0.5314 0.1803 0.0525 0.055 Uiso 1 1 calc R . .
C11 C 0.5693(3) 0.2500(2) 0.0343(5) 0.0593(14) Uani 1 1 d . . .
H11A H 0.6183 0.2358 0.0743 0.089 Uiso 1 1 calc R . .
H11B H 0.5655 0.2705 0.0890 0.089 Uiso 1 1 calc R . .
H11C H 0.5588 0.2725 -0.0297 0.089 Uiso 1 1 calc R . .
C12 C 0.5174(3) 0.1752(3) -0.1028(6) 0.0782(19) Uani 1 1 d . . .
H12A H 0.4850 0.1449 -0.1293 0.117 Uiso 1 1 calc R . .
H12B H 0.5670 0.1631 -0.0685 0.117 Uiso 1 1 calc R . .
H12C H 0.5020 0.1982 -0.1688 0.117 Uiso 1 1 calc R . .
C13 C 0.4441(2) 0.11126(16) 0.0727(3) 0.0307(9) Uani 1 1 d . . .
C14 C 0.3892(2) 0.09030(17) -0.1181(3) 0.0387(10) Uani 1 1 d . . .
H14 H 0.3652 0.0945 -0.1992 0.046 Uiso 1 1 calc R . .
C15 C 0.4091(2) 0.04486(17) -0.0597(3) 0.0365(9) Uani 1 1 d . . .
H15 H 0.4022 0.0106 -0.0908 0.044 Uiso 1 1 calc R . .
C16 C 0.4717(2) 0.02345(15) 0.1517(3) 0.0304(9) Uani 1 1 d . . .
C17 C 0.4701(2) -0.03031(17) 0.1455(4) 0.0376(10) Uani 1 1 d . . .
H17 H 0.4498 -0.0483 0.0743 0.045 Uiso 1 1 calc R . .
C18 C 0.5000 -0.0568(2) 0.2500 0.0429(15) Uani 1 2 d S . .
H18 H 0.5000 -0.0940 0.2500 0.051 Uiso 1 2 calc SR . .
C36 C 0.3036(3) 0.0554(2) 0.1753(4) 0.0519(12) Uani 1 1 d . . .
C38 C 0.4361(2) 0.24239(16) 0.1986(4) 0.0397(10) Uani 1 1 d . . .
H38A H 0.4112 0.2358 0.2360 0.048 Uiso 1 1 calc R . .
H38B H 0.4021 0.2351 0.1146 0.048 Uiso 1 1 calc R . .
C39 C 0.4626(3) 0.2979(2) 0.2185(7) 0.087(2) Uani 1 1 d . . .
H39A H 0.4414 0.3156 0.1431 0.104 Uiso 1 1 calc R . .
H39B H 0.4473 0.3171 0.2616 0.104 Uiso 1 1 calc R . .
C42 C 0.2931(4) 0.9021(3) 0.0186(6) 0.100(2) Uani 1 1 d . . .
H42A H 0.3227 0.9059 -0.0115 0.120 Uiso 1 1 calc R . .
H42B H 0.2841 0.9375 0.0363 0.120 Uiso 1 1 calc R . .
C43 C 0.2251(4) 0.8773(4) -0.0677(7) 0.115(3) Uani 1 1 d . . .
H43A H 0.2162 0.8785 -0.1449 0.139 Uiso 1 1 calc R . .
H43B H 0.1845 0.8949 -0.0727 0.139 Uiso 1 1 calc R . .
C44 C 0.2331(6) 0.8231(4) -0.0277(7) 0.155(4) Uani 1 1 d . . .
H44A H 0.2332 0.7989 -0.0822 0.186 Uiso 1 1 calc R . .
H44B H 0.1922 0.8135 -0.0240 0.186 Uiso 1 1 calc R . .
C45 C 0.3038(4) 0.8187(3) 0.0914(6) 0.087(2) Uani 1 1 d . . .
H45A H 0.2957 0.8045 0.1481 0.104 Uiso 1 1 calc R . .
H45B H 0.3381 0.7956 0.0896 0.104 Uiso 1 1 calc R . .
N1 N 0.41090(17) 0.13073(13) -0.0359(3) 0.0348(8) Uani 1 1 d . . .
N2 N 0.44196(16) 0.05831(13) 0.0559(3) 0.0307(7) Uani 1 1 d . . .
N3 N 0.5000 0.04984(17) 0.2500 0.0305(10) Uani 1 2 d S . .
O1 O 0.39503(14) 0.12964(11) 0.2237(2) 0.0363(6) Uani 1 1 d . . .
O2 O 0.31025(18) 0.14449(13) 0.2711(3) 0.0533(9) Uani 1 1 d . . .
O3 O 0.40780(15) 0.08136(12) 0.3829(2) 0.0421(7) Uani 1 1 d . . .
O7 O 0.5000 0.21004(15) 0.2500 0.0411(10) Uani 1 2 d S . .
O8 O 0.3306(3) 0.87133(18) 0.1207(4) 0.0868(13) Uani 1 1 d . . .
F1 F 0.26587(16) 0.03338(13) 0.2094(3) 0.0725(9) Uani 1 1 d . . .
F2 F 0.34418(18) 0.01809(13) 0.1756(3) 0.0778(10) Uani 1 1 d . . .
F3 F 0.25771(19) 0.07211(15) 0.0689(3) 0.0933(12) Uani 1 1 d . . .
S1 S 0.36018(5) 0.10888(4) 0.27501(9) 0.0356(3) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.12891(3) 0.2500 0.0299(2) Uani 1 2 d S . .
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'
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
C6 C1 C2 124.1(4) . . ?
C6 C1 N1 120.1(4) . . ?
C2 C1 N1 115.8(4) . . ?
C1 C2 C3 116.0(4) . . ?
C1 C2 C7 123.9(4) . . ?
C3 C2 C7 120.2(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 116.8(4) . . ?
C1 C6 C10 121.3(4) . . ?
C5 C6 C10 121.9(4) . . ?
C2 C7 C9 110.6(4) . . ?
C2 C7 C8 110.8(4) . . ?
C9 C7 C8 113.0(4) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 110.8(4) . . ?
C12 C10 C11 109.7(4) . . ?
C6 C10 C11 114.9(4) . . ?
C12 C10 H10 107.0 . . ?
C6 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 103.0(3) . . ?
N1 C13 Ni1 146.1(3) . . ?
N2 C13 Ni1 110.8(3) . . ?
C15 C14 N1 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
N1 C14 H14 126.5 . . ?
C14 C15 N2 105.7(4) . . ?
C14 C15 H15 127.1 . . ?
N2 C15 H15 127.1 . . ?
N3 C16 C17 123.5(4) . . ?
N3 C16 N2 110.8(3) . . ?
C17 C16 N2 125.7(4) . . ?
C16 C17 C18 116.0(4) . . ?
C16 C17 H17 122.0 . . ?
C18 C17 H17 122.0 . . ?
C17 C18 C17 121.9(6) 2_655 . ?
C17 C18 H18 119.0 2_655 . ?
C17 C18 H18 119.0 . . ?
F3 C36 F2 109.0(5) . . ?
F3 C36 F1 107.8(4) . . ?
F2 C36 F1 106.9(4) . . ?
F3 C36 S1 112.0(4) . . ?
F2 C36 S1 110.8(3) . . ?
F1 C36 S1 110.1(4) . . ?
O7 C38 C39 105.6(4) . . ?
O7 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O7 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
C39 C39 C38 109.2(3) 2_655 . ?
C39 C39 H39A 109.8 2_655 . ?
C38 C39 H39A 109.8 . . ?
C39 C39 H39B 109.8 2_655 . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
O8 C42 C43 109.7(7) . . ?
O8 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
O8 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 104.7(7) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 C45 108.3(7) . . ?
C43 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O8 C45 C44 104.6(6) . . ?
O8 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
O8 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C13 N1 C14 111.5(3) . . ?
C13 N1 C1 126.0(3) . . ?
C14 N1 C1 122.0(3) . . ?
C13 N2 C15 112.9(3) . . ?
C13 N2 C16 120.1(3) . . ?
C15 N2 C16 127.0(3) . . ?
C16 N3 C16 119.1(5) . 2_655 ?
C16 N3 Ni1 120.4(2) . . ?
C16 N3 Ni1 120.4(2) 2_655 . ?
S1 O1 Ni1 140.30(17) . . ?
C38 O7 C38 110.4(4) 2_655 . ?
C38 O7 Ni1 124.8(2) 2_655 . ?
C38 O7 Ni1 124.8(2) . . ?
C42 O8 C45 108.7(5) . . ?
O2 S1 O3 116.11(19) . . ?
O2 S1 O1 113.63(18) . . ?
O3 S1 O1 114.66(17) . . ?
O2 S1 C36 104.9(2) . . ?
O3 S1 C36 102.2(2) . . ?
O1 S1 C36 103.1(2) . . ?
N3 Ni1 O7 180.0 . . ?
N3 Ni1 C13 77.63(11) . . ?
O7 Ni1 C13 102.37(11) . . ?
N3 Ni1 C13 77.63(11) . 2_655 ?
O7 Ni1 C13 102.37(11) . 2_655 ?
C13 Ni1 C13 155.3(2) . 2_655 ?
N3 Ni1 O1 90.48(8) . . ?
O7 Ni1 O1 89.52(8) . . ?
C13 Ni1 O1 87.49(12) . . ?
C13 Ni1 O1 92.71(12) 2_655 . ?
N3 Ni1 O1 90.48(8) . 2_655 ?
O7 Ni1 O1 89.52(8) . 2_655 ?
C13 Ni1 O1 92.71(12) . 2_655 ?
C13 Ni1 O1 87.49(12) 2_655 2_655 ?
O1 Ni1 O1 179.03(15) . 2_655 ?
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
C1 C6 1.380(6) . ?
C1 C2 1.407(6) . ?
C1 N1 1.458(5) . ?
C2 C3 1.409(6) . ?
C2 C7 1.515(7) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9500 . ?
C6 C10 1.519(6) . ?
C7 C9 1.525(7) . ?
C7 C8 1.538(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.506(7) . ?
C10 C11 1.525(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.355(5) . ?
C13 N2 1.368(5) . ?
C13 Ni1 2.103(4) . ?
C14 C15 1.341(6) . ?
C14 N1 1.413(5) . ?
C14 H14 0.9500 . ?
C15 N2 1.392(5) . ?
C15 H15 0.9500 . ?
C16 N3 1.329(4) . ?
C16 C17 1.373(6) . ?
C16 N2 1.423(5) . ?
C17 C18 1.393(5) . ?
C17 H17 0.9500 . ?
C18 C17 1.393(5) 2_655 ?
C18 H18 0.9500 . ?
C36 F3 1.310(5) . ?
C36 F2 1.322(6) . ?
C36 F1 1.327(5) . ?
C36 S1 1.844(5) . ?
C38 O7 1.446(4) . ?
C38 C39 1.499(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C39 1.388(10) 2_655 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 O8 1.416(8) . ?
C42 C43 1.444(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.467(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.514(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O8 1.432(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N3 C16 1.329(4) 2_655 ?
N3 Ni1 2.017(4) . ?
O1 S1 1.450(3) . ?
O1 Ni1 2.190(3) . ?
O2 S1 1.429(3) . ?
O3 S1 1.442(3) . ?
O7 C38 1.446(4) 2_655 ?
O7 Ni1 2.069(4) . ?
Ni1 C13 2.103(4) 2_655 ?
Ni1 O1 2.190(3) 2_655 ?
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
C6 C1 C2 C3 1.6(6) . . . . ?
N1 C1 C2 C3 -177.4(4) . . . . ?
C6 C1 C2 C7 -178.0(4) . . . . ?
N1 C1 C2 C7 3.0(6) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C7 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
N1 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C10 -179.9(4) . . . . ?
N1 C1 C6 C10 -0.9(6) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 C10 178.4(4) . . . . ?
C1 C2 C7 C9 -109.3(5) . . . . ?
C3 C2 C7 C9 71.1(6) . . . . ?
C1 C2 C7 C8 124.5(5) . . . . ?
C3 C2 C7 C8 -55.1(6) . . . . ?
C1 C6 C10 C12 77.0(5) . . . . ?
C5 C6 C10 C12 -101.7(5) . . . . ?
C1 C6 C10 C11 -157.9(4) . . . . ?
C5 C6 C10 C11 23.4(6) . . . . ?
N1 C14 C15 N2 0.2(4) . . . . ?
N3 C16 C17 C18 0.3(5) . . . . ?
N2 C16 C17 C18 -177.4(3) . . . . ?
C16 C17 C18 C17 -0.1(2) . . . 2_655 ?
O7 C38 C39 C39 -2.2(10) . . . 2_655 ?
O8 C42 C43 C44 -17.2(11) . . . . ?
C42 C43 C44 C45 6.9(12) . . . . ?
C43 C44 C45 O8 5.4(11) . . . . ?
N2 C13 N1 C14 -0.4(4) . . . . ?
Ni1 C13 N1 C14 174.6(4) . . . . ?
N2 C13 N1 C1 170.7(3) . . . . ?
Ni1 C13 N1 C1 -14.2(7) . . . . ?
C15 C14 N1 C13 0.1(5) . . . . ?
C15 C14 N1 C1 -171.4(4) . . . . ?
C6 C1 N1 C13 86.1(5) . . . . ?
C2 C1 N1 C13 -94.8(5) . . . . ?
C6 C1 N1 C14 -103.6(5) . . . . ?
C2 C1 N1 C14 75.5(5) . . . . ?
N1 C13 N2 C15 0.6(4) . . . . ?
Ni1 C13 N2 C15 -176.5(2) . . . . ?
N1 C13 N2 C16 -179.5(3) . . . . ?
Ni1 C13 N2 C16 3.4(4) . . . . ?
C14 C15 N2 C13 -0.5(5) . . . . ?
C14 C15 N2 C16 179.6(4) . . . . ?
N3 C16 N2 C13 -1.1(5) . . . . ?
C17 C16 N2 C13 176.9(4) . . . . ?
N3 C16 N2 C15 178.8(3) . . . . ?
C17 C16 N2 C15 -3.2(6) . . . . ?
C17 C16 N3 C16 -0.2(3) . . . 2_655 ?
N2 C16 N3 C16 177.9(3) . . . 2_655 ?
C17 C16 N3 Ni1 179.8(3) . . . . ?
N2 C16 N3 Ni1 -2.1(3) . . . . ?
C39 C38 O7 C38 0.8(4) . . . 2_655 ?
C39 C38 O7 Ni1 -179.2(4) . . . . ?
C43 C42 O8 C45 21.6(9) . . . . ?
C44 C45 O8 C42 -16.1(8) . . . . ?
Ni1 O1 S1 O2 142.7(3) . . . . ?
Ni1 O1 S1 O3 5.8(3) . . . . ?
Ni1 O1 S1 C36 -104.4(3) . . . . ?
F3 C36 S1 O2 61.2(4) . . . . ?
F2 C36 S1 O2 -176.8(3) . . . . ?
F1 C36 S1 O2 -58.7(4) . . . . ?
F3 C36 S1 O3 -177.2(4) . . . . ?
F2 C36 S1 O3 -55.2(4) . . . . ?
F1 C36 S1 O3 62.9(4) . . . . ?
F3 C36 S1 O1 -57.9(4) . . . . ?
F2 C36 S1 O1 64.0(4) . . . . ?
F1 C36 S1 O1 -177.9(3) . . . . ?
C16 N3 Ni1 O7 -82(21) . . . . ?
C16 N3 Ni1 O7 98(27) 2_655 . . . ?
C16 N3 Ni1 C13 3.1(2) . . . . ?
C16 N3 Ni1 C13 -176.9(2) 2_655 . . . ?
C16 N3 Ni1 C13 -176.9(2) . . . 2_655 ?
C16 N3 Ni1 C13 3.1(2) 2_655 . . 2_655 ?
C16 N3 Ni1 O1 90.42(19) . . . . ?
C16 N3 Ni1 O1 -89.58(19) 2_655 . . . ?
C16 N3 Ni1 O1 -89.58(19) . . . 2_655 ?
C16 N3 Ni1 O1 90.42(19) 2_655 . . 2_655 ?
C38 O7 Ni1 N3 -30(33) 2_655 . . . ?
C38 O7 Ni1 N3 150(100) . . . . ?
C38 O7 Ni1 C13 -114.7(2) 2_655 . . . ?
C38 O7 Ni1 C13 65.3(2) . . . . ?
C38 O7 Ni1 C13 65.3(2) 2_655 . . 2_655 ?
C38 O7 Ni1 C13 -114.7(2) . . . 2_655 ?
C38 O7 Ni1 O1 158.0(2) 2_655 . . . ?
C38 O7 Ni1 O1 -22.0(2) . . . . ?
C38 O7 Ni1 O1 -22.0(2) 2_655 . . 2_655 ?
C38 O7 Ni1 O1 158.0(2) . . . 2_655 ?
N1 C13 Ni1 N3 -178.1(5) . . . . ?
N2 C13 Ni1 N3 -3.3(2) . . . . ?
N1 C13 Ni1 O7 1.9(5) . . . . ?
N2 C13 Ni1 O7 176.7(2) . . . . ?
N1 C13 Ni1 C13 -178.1(5) . . . 2_655 ?
N2 C13 Ni1 C13 -3.3(2) . . . 2_655 ?
N1 C13 Ni1 O1 90.9(5) . . . . ?
N2 C13 Ni1 O1 -94.3(3) . . . . ?
N1 C13 Ni1 O1 -88.2(5) . . . 2_655 ?
N2 C13 Ni1 O1 86.6(3) . . . 2_655 ?
S1 O1 Ni1 N3 54.4(3) . . . . ?
S1 O1 Ni1 O7 -125.6(3) . . . . ?
S1 O1 Ni1 C13 132.0(3) . . . . ?
S1 O1 Ni1 C13 -23.2(3) . . . 2_655 ?
S1 O1 Ni1 O1 -125.6(3) . . . 2_655 ?
