#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:29:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179063 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302528.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_4302528
loop_
_publ_author_name
'Deguang Huang'
'Liang Deng'
'Jibin Sun'
'R. H. Holm'
_publ_section_title
;
Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer
Complexes and Related Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6159
_journal_page_last               6166
_journal_paper_doi               10.1021/ic900494u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H33 Fe N6 Ni O2 S2, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C22 H35 Cl2 F3 Fe N6 Ni O5 S3'
_chemical_formula_weight         802.20
_chemical_name_common            '[Ni(pdtc)-CN-Fe(Me6-tren)](CF3SO3)(CH2Cl2)'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.966(2)
_cell_angle_beta                 94.132(2)
_cell_angle_gamma                97.477(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3583(9)
_cell_length_b                   12.8007(12)
_cell_length_c                   14.5878(13)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.505
_cell_volume                     1720.0(3)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.632 (Bruker AXS, 2001)'
_computing_data_reduction
;
SAINT V7.34A (Bruker AXS, 2006), SADABS (Bruker AXS, 2004)              
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans, 0.3 degree'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9689
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.9227
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+1.8358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4702
_reflns_number_total             6218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900494u_si_001_11.cif
_cod_data_source_block           compound21
_cod_depositor_comments
;
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 
;
_cod_database_code               4302528
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 0.24836(7) 0.31207(5) 0.58519(4) 0.03745(19) Uani 1 1 d . . .
Fe1 Fe 0.30105(7) 0.18084(5) 0.25937(4) 0.03090(19) Uani 1 1 d . . .
S1 S 0.27950(17) 0.16473(10) 0.64112(9) 0.0497(3) Uani 1 1 d . . .
S2 S 0.2171(2) 0.46258(11) 0.53402(9) 0.0606(4) Uani 1 1 d . . .
O1 O 0.2443(4) 0.1370(3) 0.8149(2) 0.0569(10) Uani 1 1 d . . .
O2 O 0.1497(5) 0.6193(3) 0.6430(3) 0.0633(11) Uani 1 1 d . . .
N1 N 0.1987(4) 0.3644(3) 0.7021(2) 0.0352(9) Uani 1 1 d . . .
N2 N 0.3087(5) 0.2263(3) 0.3975(3) 0.0460(10) Uani 1 1 d . . .
N3 N 0.2907(4) 0.1400(3) 0.1103(3) 0.0407(10) Uani 1 1 d . . .
N4 N 0.0779(4) 0.1117(3) 0.2395(3) 0.0407(9) Uani 1 1 d . . .
N5 N 0.3571(5) 0.3390(3) 0.2185(3) 0.0436(10) Uani 1 1 d . . .
N6 N 0.4555(4) 0.0702(3) 0.2599(3) 0.0454(10) Uani 1 1 d . . .
C1 C 0.2387(5) 0.1955(4) 0.7534(3) 0.0424(11) Uani 1 1 d . . .
C2 C 0.1939(5) 0.3031(4) 0.7726(3) 0.0372(11) Uani 1 1 d . . .
C3 C 0.1476(6) 0.3376(4) 0.8564(3) 0.0455(12) Uani 1 1 d . . .
H3 H 0.1410 0.2921 0.9045 0.055 Uiso 1 1 calc R . .
C4 C 0.1113(6) 0.4379(4) 0.8701(3) 0.0457(12) Uani 1 1 d . . .
H4 H 0.0797 0.4627 0.9274 0.055 Uiso 1 1 calc R . .
C5 C 0.1215(5) 0.5022(4) 0.7986(3) 0.0438(12) Uani 1 1 d . . .
H5 H 0.0998 0.5727 0.8068 0.053 Uiso 1 1 calc R . .
C6 C 0.1633(5) 0.4632(4) 0.7159(3) 0.0375(11) Uani 1 1 d . . .
C7 C 0.1716(6) 0.5273(4) 0.6351(3) 0.0447(12) Uani 1 1 d . . .
C8 C 0.2878(6) 0.2597(4) 0.4701(3) 0.0416(11) Uani 1 1 d . . .
C9 C 0.1366(6) 0.1127(5) 0.0765(3) 0.0526(14) Uani 1 1 d . . .
H9A H 0.1280 0.0685 0.0167 0.063 Uiso 1 1 calc R . .
H9B H 0.0944 0.1782 0.0665 0.063 Uiso 1 1 calc R . .
C10 C 0.0538(6) 0.0526(5) 0.1462(4) 0.0535(14) Uani 1 1 d . . .
H10A H -0.0508 0.0418 0.1260 0.064 Uiso 1 1 calc R . .
H10B H 0.0859 -0.0178 0.1489 0.064 Uiso 1 1 calc R . .
C11 C -0.0099(6) 0.2000(5) 0.2438(4) 0.0508(13) Uani 1 1 d . . .
H11A H -0.1126 0.1717 0.2316 0.076 Uiso 1 1 calc R . .
H11B H 0.0181 0.2479 0.1974 0.076 Uiso 1 1 calc R . .
H11C H 0.0067 0.2389 0.3054 0.076 Uiso 1 1 calc R . .
C12 C 0.0320(6) 0.0408(4) 0.3098(4) 0.0520(13) Uani 1 1 d . . .
H12A H -0.0719 0.0160 0.2983 0.078 Uiso 1 1 calc R . .
H12B H 0.0518 0.0794 0.3714 0.078 Uiso 1 1 calc R . .
H12C H 0.0856 -0.0201 0.3063 0.078 Uiso 1 1 calc R . .
C13 C 0.3585(6) 0.2340(4) 0.0692(3) 0.0470(13) Uani 1 1 d . . .
H13A H 0.3255 0.2289 0.0027 0.056 Uiso 1 1 calc R . .
H13B H 0.4649 0.2360 0.0747 0.056 Uiso 1 1 calc R . .
C14 C 0.3194(6) 0.3346(4) 0.1173(3) 0.0504(13) Uani 1 1 d . . .
H14A H 0.3723 0.3968 0.0927 0.061 Uiso 1 1 calc R . .
H14B H 0.2144 0.3370 0.1052 0.061 Uiso 1 1 calc R . .
C15 C 0.5147(7) 0.3680(5) 0.2395(4) 0.0635(16) Uani 1 1 d . . .
H15A H 0.5438 0.4398 0.2229 0.095 Uiso 1 1 calc R . .
H15B H 0.5654 0.3181 0.2039 0.095 Uiso 1 1 calc R . .
H15C H 0.5394 0.3653 0.3056 0.095 Uiso 1 1 calc R . .
C16 C 0.2842(8) 0.4226(4) 0.2671(4) 0.0642(16) Uani 1 1 d . . .
H16A H 0.3121 0.4905 0.2426 0.096 Uiso 1 1 calc R . .
H16B H 0.3138 0.4287 0.3334 0.096 Uiso 1 1 calc R . .
H16C H 0.1791 0.4032 0.2571 0.096 Uiso 1 1 calc R . .
C17 C 0.3719(6) 0.0495(5) 0.0938(4) 0.0548(14) Uani 1 1 d . . .
H17A H 0.4058 0.0485 0.0310 0.066 Uiso 1 1 calc R . .
H17B H 0.3074 -0.0175 0.0975 0.066 Uiso 1 1 calc R . .
C18 C 0.5013(6) 0.0576(5) 0.1648(4) 0.0561(15) Uani 1 1 d . . .
H18A H 0.5485 -0.0071 0.1567 0.067 Uiso 1 1 calc R . .
H18B H 0.5727 0.1190 0.1551 0.067 Uiso 1 1 calc R . .
C19 C 0.3880(6) -0.0331(4) 0.2853(4) 0.0588(15) Uani 1 1 d . . .
H19A H 0.4577 -0.0839 0.2819 0.088 Uiso 1 1 calc R . .
H19B H 0.3027 -0.0593 0.2426 0.088 Uiso 1 1 calc R . .
H19C H 0.3588 -0.0245 0.3484 0.088 Uiso 1 1 calc R . .
C20 C 0.5839(6) 0.1081(5) 0.3263(4) 0.0631(16) Uani 1 1 d . . .
H20A H 0.6544 0.0580 0.3213 0.095 Uiso 1 1 calc R . .
H20B H 0.5537 0.1133 0.3893 0.095 Uiso 1 1 calc R . .
H20C H 0.6282 0.1778 0.3121 0.095 Uiso 1 1 calc R . .
C21 C 0.6976(7) 0.3308(6) 0.9340(4) 0.0653(17) Uani 1 1 d . . .
S3 S 0.81589(14) 0.25419(10) 0.99558(9) 0.0451(3) Uani 1 1 d . . .
F1 F 0.5858(4) 0.2697(4) 0.8887(3) 0.0938(13) Uani 1 1 d . . .
F2 F 0.7635(5) 0.3922(4) 0.8804(3) 0.1096(17) Uani 1 1 d . . .
F3 F 0.6405(5) 0.3964(3) 0.9959(3) 0.0938(13) Uani 1 1 d . . .
O3 O 0.9356(4) 0.3295(3) 1.0343(2) 0.0489(9) Uani 1 1 d . . .
O4 O 0.8561(5) 0.1855(4) 0.9192(4) 0.0869(16) Uani 1 1 d . . .
O5 O 0.7268(5) 0.2048(5) 1.0567(4) 0.0950(18) Uani 1 1 d . . .
C22 C 0.1803(7) 0.7226(2) 0.45005(16) 0.093(2) Uani 0.85 1 d PDU A 1
H22A H 0.2733 0.7081 0.4796 0.111 Uiso 0.85 1 calc PR A 1
H22B H 0.1023 0.6709 0.4687 0.111 Uiso 0.85 1 calc PR A 1
Cl1 Cl 0.1505(4) 0.8530(2) 0.48936(16) 0.0936(10) Uani 0.85 1 d PDU A 1
Cl2 Cl 0.1843(3) 0.70619(19) 0.32795(15) 0.1031(9) Uani 0.85 1 d PDU A 1
C22' C 0.1803(7) 0.7226(2) 0.45005(16) 0.093(2) Uani 0.15 1 d PDU B 2
H22C H 0.1126 0.6788 0.4022 0.111 Uiso 0.15 1 calc PR B 2
H22D H 0.1669 0.6928 0.5097 0.111 Uiso 0.15 1 calc PR B 2
Cl1' Cl 0.1383(15) 0.8546(4) 0.4584(10) 0.083(3) Uani 0.15 1 d PDU B 2
Cl2' Cl 0.3610(10) 0.7167(8) 0.4215(14) 0.119(7) Uani 0.15 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C8 Ni1 N1 177.4(2) . . ?
C8 Ni1 S1 91.39(16) . . ?
N1 Ni1 S1 88.95(12) . . ?
C8 Ni1 S2 90.61(16) . . ?
N1 Ni1 S2 89.07(12) . . ?
S1 Ni1 S2 177.96(6) . . ?
N2 Fe1 N4 97.97(16) . . ?
N2 Fe1 N6 100.04(17) . . ?
N4 Fe1 N6 115.50(16) . . ?
N2 Fe1 N5 95.70(16) . . ?
N4 Fe1 N5 117.83(16) . . ?
N6 Fe1 N5 121.10(16) . . ?
N2 Fe1 N3 177.18(17) . . ?
N4 Fe1 N3 82.26(15) . . ?
N6 Fe1 N3 82.34(16) . . ?
N5 Fe1 N3 81.74(15) . . ?
C1 S1 Ni1 99.21(17) . . ?
C7 S2 Ni1 98.77(17) . . ?
C2 N1 C6 118.7(4) . . ?
C2 N1 Ni1 120.7(3) . . ?
C6 N1 Ni1 120.6(3) . . ?
C8 N2 Fe1 166.2(4) . . ?
C9 N3 C17 111.8(4) . . ?
C9 N3 C13 111.3(4) . . ?
C17 N3 C13 110.9(4) . . ?
C9 N3 Fe1 107.5(3) . . ?
C17 N3 Fe1 107.7(3) . . ?
C13 N3 Fe1 107.4(3) . . ?
C12 N4 C11 108.0(4) . . ?
C12 N4 C10 109.9(4) . . ?
C11 N4 C10 109.8(4) . . ?
C12 N4 Fe1 114.3(3) . . ?
C11 N4 Fe1 107.1(3) . . ?
C10 N4 Fe1 107.7(3) . . ?
C15 N5 C14 110.0(4) . . ?
C15 N5 C16 107.8(4) . . ?
C14 N5 C16 109.3(4) . . ?
C15 N5 Fe1 107.2(3) . . ?
C14 N5 Fe1 107.6(3) . . ?
C16 N5 Fe1 114.9(3) . . ?
C19 N6 C18 109.7(4) . . ?
C19 N6 C20 108.1(4) . . ?
C18 N6 C20 109.8(4) . . ?
C19 N6 Fe1 110.3(3) . . ?
C18 N6 Fe1 106.8(3) . . ?
C20 N6 Fe1 112.1(3) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 S1 124.8(4) . . ?
C2 C1 S1 115.2(3) . . ?
N1 C2 C3 121.3(5) . . ?
N1 C2 C1 115.9(4) . . ?
C3 C2 C1 122.9(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N1 C6 C5 122.1(4) . . ?
N1 C6 C7 116.0(4) . . ?
C5 C6 C7 121.9(4) . . ?
O2 C7 C6 120.3(4) . . ?
O2 C7 S2 124.1(4) . . ?
C6 C7 S2 115.6(4) . . ?
N2 C8 Ni1 178.3(5) . . ?
N3 C9 C10 110.4(4) . . ?
N3 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N4 C10 C9 111.0(4) . . ?
N4 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N4 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.8(4) . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N5 C14 C13 110.1(4) . . ?
N5 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 110.6(4) . . ?
N3 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N6 C18 C17 110.7(4) . . ?
N6 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F2 C21 F1 111.1(5) . . ?
F2 C21 F3 105.3(6) . . ?
F1 C21 F3 105.5(5) . . ?
F2 C21 S3 113.5(5) . . ?
F1 C21 S3 111.6(5) . . ?
F3 C21 S3 109.4(4) . . ?
O5 S3 O3 117.6(3) . . ?
O5 S3 O4 116.2(4) . . ?
O3 S3 O4 111.5(2) . . ?
O5 S3 C21 103.4(3) . . ?
O3 S3 C21 104.8(3) . . ?
O4 S3 C21 100.7(3) . . ?
Cl2 C22 Cl1 111.65(9) . . ?
Cl2 C22 H22A 109.3 . . ?
Cl1 C22 H22A 109.3 . . ?
Cl2 C22 H22B 109.3 . . ?
Cl1 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
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 C8 1.834(5) . ?
Ni1 N1 1.890(4) . ?
Ni1 S1 2.1640(14) . ?
Ni1 S2 2.1723(15) . ?
Fe1 N2 2.042(4) . ?
Fe1 N4 2.148(4) . ?
Fe1 N6 2.151(4) . ?
Fe1 N5 2.170(4) . ?
Fe1 N3 2.185(4) . ?
S1 C1 1.733(5) . ?
S2 C7 1.735(5) . ?
O1 C1 1.220(6) . ?
O2 C7 1.219(6) . ?
N1 C2 1.347(6) . ?
N1 C6 1.350(6) . ?
N2 C8 1.148(6) . ?
N3 C9 1.477(6) . ?
N3 C17 1.478(7) . ?
N3 C13 1.480(6) . ?
N4 C12 1.478(6) . ?
N4 C11 1.481(6) . ?
N4 C10 1.487(6) . ?
N5 C15 1.476(7) . ?
N5 C14 1.487(6) . ?
N5 C16 1.497(7) . ?
N6 C19 1.479(6) . ?
N6 C18 1.482(6) . ?
N6 C20 1.490(7) . ?
C1 C2 1.499(7) . ?
C2 C3 1.382(7) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(7) . ?
C9 C10 1.522(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 C14 1.513(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F2 1.288(7) . ?
C21 F1 1.320(7) . ?
C21 F3 1.363(8) . ?
C21 S3 1.813(7) . ?
S3 O5 1.399(4) . ?
S3 O3 1.427(4) . ?
S3 O4 1.461(4) . ?
C22 Cl2 1.7791(10) . ?
C22 Cl1 1.7804(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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
C8 Ni1 S1 C1 -177.6(2) . . . . ?
N1 Ni1 S1 C1 -0.2(2) . . . . ?
S2 Ni1 S1 C1 14(2) . . . . ?
C8 Ni1 S2 C7 178.4(3) . . . . ?
N1 Ni1 S2 C7 1.0(2) . . . . ?
S1 Ni1 S2 C7 -13(2) . . . . ?
C8 Ni1 N1 C2 96(4) . . . . ?
S1 Ni1 N1 C2 -1.8(4) . . . . ?
S2 Ni1 N1 C2 178.7(4) . . . . ?
C8 Ni1 N1 C6 -82(4) . . . . ?
S1 Ni1 N1 C6 180.0(4) . . . . ?
S2 Ni1 N1 C6 0.5(4) . . . . ?
N4 Fe1 N2 C8 -47.0(18) . . . . ?
N6 Fe1 N2 C8 -164.8(18) . . . . ?
N5 Fe1 N2 C8 72.2(18) . . . . ?
N3 Fe1 N2 C8 47(4) . . . . ?
N2 Fe1 N3 C9 -82(3) . . . . ?
N4 Fe1 N3 C9 12.8(3) . . . . ?
N6 Fe1 N3 C9 130.0(4) . . . . ?
N5 Fe1 N3 C9 -106.9(4) . . . . ?
N2 Fe1 N3 C17 157(3) . . . . ?
N4 Fe1 N3 C17 -107.8(3) . . . . ?
N6 Fe1 N3 C17 9.3(3) . . . . ?
N5 Fe1 N3 C17 132.4(3) . . . . ?
N2 Fe1 N3 C13 38(3) . . . . ?
N4 Fe1 N3 C13 132.6(3) . . . . ?
N6 Fe1 N3 C13 -110.2(3) . . . . ?
N5 Fe1 N3 C13 12.9(3) . . . . ?
N2 Fe1 N4 C12 -46.2(4) . . . . ?
N6 Fe1 N4 C12 59.0(4) . . . . ?
N5 Fe1 N4 C12 -147.0(3) . . . . ?
N3 Fe1 N4 C12 136.6(4) . . . . ?
N2 Fe1 N4 C11 73.3(3) . . . . ?
N6 Fe1 N4 C11 178.5(3) . . . . ?
N5 Fe1 N4 C11 -27.4(3) . . . . ?
N3 Fe1 N4 C11 -103.8(3) . . . . ?
N2 Fe1 N4 C10 -168.6(3) . . . . ?
N6 Fe1 N4 C10 -63.4(4) . . . . ?
N5 Fe1 N4 C10 90.6(4) . . . . ?
N3 Fe1 N4 C10 14.2(3) . . . . ?
N2 Fe1 N5 C15 77.6(4) . . . . ?
N4 Fe1 N5 C15 179.7(3) . . . . ?
N6 Fe1 N5 C15 -27.8(4) . . . . ?
N3 Fe1 N5 C15 -103.6(3) . . . . ?
N2 Fe1 N5 C14 -164.1(3) . . . . ?
N4 Fe1 N5 C14 -62.0(4) . . . . ?
N6 Fe1 N5 C14 90.5(4) . . . . ?
N3 Fe1 N5 C14 14.7(3) . . . . ?
N2 Fe1 N5 C16 -42.1(4) . . . . ?
N4 Fe1 N5 C16 60.0(4) . . . . ?
N6 Fe1 N5 C16 -147.5(4) . . . . ?
N3 Fe1 N5 C16 136.7(4) . . . . ?
N2 Fe1 N6 C19 80.1(4) . . . . ?
N4 Fe1 N6 C19 -23.8(4) . . . . ?
N5 Fe1 N6 C19 -176.9(3) . . . . ?
N3 Fe1 N6 C19 -101.4(4) . . . . ?
N2 Fe1 N6 C18 -160.7(3) . . . . ?
N4 Fe1 N6 C18 95.4(3) . . . . ?
N5 Fe1 N6 C18 -57.7(4) . . . . ?
N3 Fe1 N6 C18 17.8(3) . . . . ?
N2 Fe1 N6 C20 -40.4(4) . . . . ?
N4 Fe1 N6 C20 -144.3(3) . . . . ?
N5 Fe1 N6 C20 62.6(4) . . . . ?
N3 Fe1 N6 C20 138.1(4) . . . . ?
Ni1 S1 C1 O1 -178.0(4) . . . . ?
Ni1 S1 C1 C2 1.9(4) . . . . ?
C6 N1 C2 C3 3.0(7) . . . . ?
Ni1 N1 C2 C3 -175.2(4) . . . . ?
C6 N1 C2 C1 -178.3(4) . . . . ?
Ni1 N1 C2 C1 3.5(6) . . . . ?
O1 C1 C2 N1 176.4(4) . . . . ?
S1 C1 C2 N1 -3.5(6) . . . . ?
O1 C1 C2 C3 -4.9(8) . . . . ?
S1 C1 C2 C3 175.2(4) . . . . ?
N1 C2 C3 C4 -2.8(8) . . . . ?
C1 C2 C3 C4 178.6(5) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C2 N1 C6 C5 -0.7(7) . . . . ?
Ni1 N1 C6 C5 177.5(4) . . . . ?
C2 N1 C6 C7 179.7(4) . . . . ?
Ni1 N1 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 N1 -1.7(8) . . . . ?
C4 C5 C6 C7 177.9(5) . . . . ?
N1 C6 C7 O2 -175.7(5) . . . . ?
C5 C6 C7 O2 4.7(8) . . . . ?
N1 C6 C7 S2 3.0(6) . . . . ?
C5 C6 C7 S2 -176.6(4) . . . . ?
Ni1 S2 C7 O2 176.4(5) . . . . ?
Ni1 S2 C7 C6 -2.2(4) . . . . ?
Fe1 N2 C8 Ni1 34(16) . . . . ?
N1 Ni1 C8 N2 -1(18) . . . . ?
S1 Ni1 C8 N2 96(15) . . . . ?
S2 Ni1 C8 N2 -84(15) . . . . ?
C17 N3 C9 C10 80.5(5) . . . . ?
C13 N3 C9 C10 -154.9(4) . . . . ?
Fe1 N3 C9 C10 -37.5(5) . . . . ?
C12 N4 C10 C9 -164.3(5) . . . . ?
C11 N4 C10 C9 77.2(5) . . . . ?
Fe1 N4 C10 C9 -39.1(5) . . . . ?
N3 C9 C10 N4 52.9(6) . . . . ?
C9 N3 C13 C14 78.7(5) . . . . ?
C17 N3 C13 C14 -156.1(4) . . . . ?
Fe1 N3 C13 C14 -38.7(5) . . . . ?
C15 N5 C14 C13 76.4(5) . . . . ?
C16 N5 C14 C13 -165.4(4) . . . . ?
Fe1 N5 C14 C13 -40.0(5) . . . . ?
N3 C13 C14 N5 54.4(6) . . . . ?
C9 N3 C17 C18 -152.8(4) . . . . ?
C13 N3 C17 C18 82.4(5) . . . . ?
Fe1 N3 C17 C18 -34.8(5) . . . . ?
C19 N6 C18 C17 77.2(5) . . . . ?
C20 N6 C18 C17 -164.1(5) . . . . ?
Fe1 N6 C18 C17 -42.3(5) . . . . ?
N3 C17 C18 N6 53.5(6) . . . . ?
F2 C21 S3 O5 172.9(6) . . . . ?
F1 C21 S3 O5 -60.7(5) . . . . ?
F3 C21 S3 O5 55.7(5) . . . . ?
F2 C21 S3 O3 49.1(6) . . . . ?
F1 C21 S3 O3 175.5(4) . . . . ?
F3 C21 S3 O3 -68.1(5) . . . . ?
F2 C21 S3 O4 -66.7(6) . . . . ?
F1 C21 S3 O4 59.7(5) . . . . ?
F3 C21 S3 O4 176.1(4) . . . . ?
