#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019565.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_7019565
loop_
_publ_author_name
'Song, Li-Cheng'
'Sun, Xiao-Jing'
'Zhao, Pei-Hua'
'Li, Jia-Peng'
'Song, Hai-Bin'
_publ_section_title
;
 Synthesis, characterization and some properties of mononuclear Ni and
 trinuclear NiFe(2) complexes related to the active site of
 [NiFe]-hydrogenases.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8941
_journal_page_last               8950
_journal_paper_doi               10.1039/c2dt30609c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C25 H26.5 Br2 N2 Ni O2 S3'
_chemical_formula_weight         701.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.53(2)
_cell_angle_beta                 97.18(4)
_cell_angle_gamma                100.87(3)
_cell_formula_units_Z            2
_cell_length_a                   8.950(4)
_cell_length_b                   9.773(4)
_cell_length_c                   16.464(7)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1346.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9866
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_T_max  0.6936
_exptl_absorpt_correction_T_min  0.5057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             705
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.267
_refine_diff_density_min         -4.654
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+6.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3479
_reflns_number_total             4643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30609c.txt
_cod_data_source_block           2'
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1346.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H26.50 Br2 N2 Ni O2 S3'
_cod_database_code               7019565
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 0.83256(9) 0.66791(8) 0.21510(5) 0.0123(2) Uani 1 1 d . . .
Br1 Br 0.64830(7) 0.71370(7) 0.10199(4) 0.0162(2) Uani 1 1 d . . .
Br2 Br 0.84479(19) 0.65385(15) 0.52815(6) 0.0879(6) Uani 1 1 d . . .
S1 S 0.94466(18) 0.92248(17) 0.26727(11) 0.0150(4) Uani 1 1 d . . .
S2 S 1.04488(17) 0.67131(17) 0.13220(10) 0.0136(3) Uani 1 1 d . . .
S3 S 1.02179(18) 0.59786(17) 0.31020(10) 0.0144(3) Uani 1 1 d . . .
N1 N 0.7065(6) 0.7215(6) 0.3122(3) 0.0148(12) Uani 1 1 d . . .
N2 N 0.7444(6) 0.4422(5) 0.1773(3) 0.0133(11) Uani 1 1 d . . .
C1 C 0.5646(7) 0.6432(7) 0.3116(4) 0.0169(14) Uani 1 1 d . . .
H1 H 0.5228 0.5552 0.2676 0.020 Uiso 1 1 calc R . .
C2 C 0.4787(7) 0.6874(8) 0.3732(5) 0.0206(15) Uani 1 1 d . . .
H2 H 0.3805 0.6287 0.3720 0.025 Uiso 1 1 calc R . .
C3 C 0.5348(7) 0.8159(7) 0.4361(4) 0.0194(15) Uani 1 1 d . . .
H3 H 0.4761 0.8476 0.4785 0.023 Uiso 1 1 calc R . .
C4 C 0.6783(8) 0.8981(8) 0.4364(4) 0.0201(15) Uani 1 1 d . . .
H4 H 0.7186 0.9889 0.4782 0.024 Uiso 1 1 calc R . .
C5 C 0.7631(7) 0.8473(7) 0.3752(4) 0.0149(13) Uani 1 1 d . . .
C6 C 0.9263(7) 0.9286(7) 0.3773(4) 0.0170(14) Uani 1 1 d . . .
H6A H 1.0028 0.8821 0.4019 0.020 Uiso 1 1 calc R . .
H6B H 0.9447 1.0304 0.4126 0.020 Uiso 1 1 calc R . .
C7 C 1.1434(7) 0.9292(7) 0.2655(4) 0.0157(14) Uani 1 1 d . . .
C8 C 1.2586(8) 1.0444(7) 0.3203(4) 0.0186(14) Uani 1 1 d . . .
H8 H 1.2308 1.1174 0.3618 0.022 Uiso 1 1 calc R . .
C9 C 1.4124(8) 1.0523(8) 0.3143(5) 0.0227(16) Uani 1 1 d . . .
H9 H 1.4905 1.1292 0.3525 0.027 Uiso 1 1 calc R . .
C10 C 1.4523(7) 0.9477(7) 0.2524(4) 0.0175(14) Uani 1 1 d . . .
H10 H 1.5580 0.9540 0.2480 0.021 Uiso 1 1 calc R . .
C11 C 1.3407(7) 0.8343(7) 0.1971(5) 0.0189(15) Uani 1 1 d . . .
H11 H 1.3693 0.7635 0.1546 0.023 Uiso 1 1 calc R . .
C12 C 1.1863(7) 0.8244(7) 0.2041(4) 0.0139(13) Uani 1 1 d . . .
C13 C 1.1250(7) 0.5300(7) 0.1563(4) 0.0137(13) Uani 1 1 d . . .
C14 C 1.1982(8) 0.4506(7) 0.0969(4) 0.0190(14) Uani 1 1 d . . .
H14 H 1.2051 0.4724 0.0442 0.023 Uiso 1 1 calc R . .
C15 C 1.2600(8) 0.3408(7) 0.1153(5) 0.0219(15) Uani 1 1 d . . .
H15 H 1.3100 0.2869 0.0751 0.026 Uiso 1 1 calc R . .
C16 C 1.2499(8) 0.3084(7) 0.1923(5) 0.0207(15) Uani 1 1 d . . .
H16 H 1.2930 0.2323 0.2041 0.025 Uiso 1 1 calc R . .
C17 C 1.1777(7) 0.3856(7) 0.2519(4) 0.0185(14) Uani 1 1 d . . .
H17 H 1.1714 0.3630 0.3044 0.022 Uiso 1 1 calc R . .
C18 C 1.1143(7) 0.4969(7) 0.2337(4) 0.0151(13) Uani 1 1 d . . .
C19 C 0.8746(8) 0.4503(7) 0.3189(4) 0.0173(14) Uani 1 1 d . . .
H19A H 0.9238 0.3855 0.3454 0.021 Uiso 1 1 calc R . .
H19B H 0.8045 0.4896 0.3559 0.021 Uiso 1 1 calc R . .
C20 C 0.7829(7) 0.3650(7) 0.2316(4) 0.0151(14) Uani 1 1 d . . .
C21 C 0.7450(8) 0.2164(8) 0.2081(5) 0.0237(16) Uani 1 1 d . . .
H21 H 0.7720 0.1655 0.2478 0.028 Uiso 1 1 calc R . .
C22 C 0.6667(8) 0.1399(8) 0.1257(5) 0.0279(17) Uani 1 1 d . . .
H22 H 0.6418 0.0367 0.1080 0.033 Uiso 1 1 calc R . .
C23 C 0.6265(8) 0.2182(8) 0.0707(5) 0.0265(17) Uani 1 1 d . . .
H23 H 0.5727 0.1695 0.0142 0.032 Uiso 1 1 calc R . .
C24 C 0.6653(7) 0.3687(7) 0.0986(4) 0.0170(14) Uani 1 1 d . . .
H24 H 0.6351 0.4217 0.0607 0.020 Uiso 1 1 calc R . .
O1 O 0.2210(10) 0.7516(8) 0.5428(5) 0.081(3) Uani 1 1 d U . .
H1A H 0.2389 0.7029 0.4960 0.097 Uiso 1 1 d R . .
H1B H 0.2787 0.7352 0.5827 0.097 Uiso 1 1 d R . .
O2 O 0.5696(14) 0.4009(13) 0.4408(8) 0.044(3) Uani 0.50 1 d PU . .
O3 O -0.0326(11) 0.9426(11) 0.0894(7) 0.025(2) Uani 0.50 1 d PDU . 1
C25 C 0.055(4) 0.963(5) 0.027(2) 0.052(5) Uani 0.50 1 d PDU . 1
C26 C -0.024(3) 1.039(4) -0.031(2) 0.034(4) Uani 0.50 1 d PDU . 1
O3' O -0.034(4) 0.121(2) 0.003(2) 0.079(7) Uani 0.25 1 d PDU A 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'
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'
Br Br -0.2901 2.4595 '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
N1 Ni1 N2 98.0(2) . .
N1 Ni1 S1 80.95(16) . .
N2 Ni1 S1 175.64(16) . .
N1 Ni1 S3 91.41(15) . .
N2 Ni1 S3 80.59(15) . .
S1 Ni1 S3 95.17(7) . .
N1 Ni1 S2 161.41(16) . .
N2 Ni1 S2 97.37(15) . .
S1 Ni1 S2 82.90(6) . .
S3 Ni1 S2 80.93(6) . .
N1 Ni1 Br1 95.39(15) . .
N2 Ni1 Br1 94.56(15) . .
S1 Ni1 Br1 89.77(6) . .
S3 Ni1 Br1 172.15(5) . .
S2 Ni1 Br1 93.67(6) . .
C7 S1 C6 104.2(3) . .
C7 S1 Ni1 102.2(2) . .
C6 S1 Ni1 93.3(2) . .
C13 S2 C12 98.4(3) . .
C13 S2 Ni1 100.7(2) . .
C12 S2 Ni1 99.4(2) . .
C18 S3 C19 99.1(3) . .
C18 S3 Ni1 100.5(2) . .
C19 S3 Ni1 91.2(2) . .
C1 N1 C5 118.0(6) . .
C1 N1 Ni1 123.1(5) . .
C5 N1 Ni1 118.7(4) . .
C24 N2 C20 118.2(5) . .
C24 N2 Ni1 122.9(4) . .
C20 N2 Ni1 118.5(4) . .
N1 C1 C2 121.8(6) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 120.2(6) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 118.5(6) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C3 C4 C5 119.5(7) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 121.9(6) . .
N1 C5 C6 116.8(5) . .
C4 C5 C6 121.2(6) . .
C5 C6 S1 107.1(4) . .
C5 C6 H6A 110.3 . .
S1 C6 H6A 110.3 . .
C5 C6 H6B 110.3 . .
S1 C6 H6B 110.3 . .
H6A C6 H6B 108.5 . .
C12 C7 C8 119.0(6) . .
C12 C7 S1 119.6(5) . .
C8 C7 S1 121.3(5) . .
C9 C8 C7 120.4(7) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.7(6) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 121.0(6) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 119.5(6) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C7 120.5(6) . .
C11 C12 S2 117.9(5) . .
C7 C12 S2 121.6(5) . .
C14 C13 C18 120.0(6) . .
C14 C13 S2 119.4(5) . .
C18 C13 S2 120.6(5) . .
C15 C14 C13 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.4(6) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C17 C16 C15 120.9(6) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 119.1(6) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C17 C18 C13 120.0(6) . .
C17 C18 S3 119.6(5) . .
C13 C18 S3 120.4(5) . .
C20 C19 S3 110.0(4) . .
C20 C19 H19A 109.7 . .
S3 C19 H19A 109.7 . .
C20 C19 H19B 109.7 . .
S3 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N2 C20 C21 122.0(6) . .
N2 C20 C19 117.0(5) . .
C21 C20 C19 120.9(6) . .
C20 C21 C22 119.9(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 118.1(7) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C24 119.4(7) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
N2 C24 C23 122.3(6) . .
N2 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
H1A O1 H1B 107.1 . .
C26 O3 C25 8(3) 2_575 .
C26 C25 O3 37(10) 2_575 .
C26 C25 C26 75(10) 2_575 .
O3 C25 C26 110.0(19) . .
C26 C25 C25 65(10) 2_575 2_575
O3 C25 C25 101(2) . 2_575
C26 C25 C25 9.7(12) . 2_575
C25 C26 O3 134(10) 2_575 2_575
C25 C26 C26 94(10) 2_575 2_575
O3 C26 C26 128(4) 2_575 2_575
C25 C26 C25 105(10) 2_575 .
O3 C26 C25 118(2) 2_575 .
C26 C26 C25 10.6(17) 2_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.088(5) .
Ni1 N2 2.100(5) .
Ni1 S1 2.389(2) .
Ni1 S3 2.470(2) .
Ni1 S2 2.474(2) .
Ni1 Br1 2.5132(14) .
S1 C7 1.772(6) .
S1 C6 1.826(7) .
S2 C13 1.777(6) .
S2 C12 1.807(6) .
S3 C18 1.786(7) .
S3 C19 1.809(6) .
N1 C1 1.351(8) .
N1 C5 1.356(8) .
N2 C24 1.346(9) .
N2 C20 1.358(8) .
C1 C2 1.381(9) .
C1 H1 0.9500 .
C2 C3 1.371(10) .
C2 H2 0.9500 .
C3 C4 1.379(10) .
C3 H3 0.9500 .
C4 C5 1.385(9) .
C4 H4 0.9500 .
C5 C6 1.517(9) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.394(9) .
C7 C8 1.402(9) .
C8 C9 1.381(9) .
C8 H8 0.9500 .
C9 C10 1.385(10) .
C9 H9 0.9500 .
C10 C11 1.380(10) .
C10 H10 0.9500 .
C11 C12 1.388(9) .
C11 H11 0.9500 .
C13 C14 1.399(9) .
C13 C18 1.402(9) .
C14 C15 1.376(9) .
C14 H14 0.9500 .
C15 C16 1.391(10) .
C15 H15 0.9500 .
C16 C17 1.386(9) .
C16 H16 0.9500 .
C17 C18 1.396(9) .
C17 H17 0.9500 .
C19 C20 1.511(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.369(9) .
C21 C22 1.395(11) .
C21 H21 0.9500 .
C22 C23 1.382(11) .
C22 H22 0.9500 .
C23 C24 1.386(10) .
C23 H23 0.9500 .
C24 H24 0.9500 .
O1 H1A 0.8500 .
O1 H1B 0.8500 .
O3 C26 1.18(3) 2_575
O3 C25 1.396(10) .
C25 C26 0.28(5) 2_575
C25 C26 1.533(10) .
C25 C25 1.63(8) 2_575
C26 C25 0.28(5) 2_575
C26 O3 1.18(3) 2_575
C26 C26 1.49(6) 2_575
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_4
N1 Ni1 S1 C7 138.8(3) . .
N2 Ni1 S1 C7 62(2) . .
S3 Ni1 S1 C7 48.2(2) . .
S2 Ni1 S1 C7 -32.0(2) . .
Br1 Ni1 S1 C7 -125.7(2) . .
N1 Ni1 S1 C6 33.5(3) . .
N2 Ni1 S1 C6 -43(2) . .
S3 Ni1 S1 C6 -57.1(2) . .
S2 Ni1 S1 C6 -137.3(2) . .
Br1 Ni1 S1 C6 129.0(2) . .
N1 Ni1 S2 C13 99.6(5) . .
N2 Ni1 S2 C13 -46.2(3) . .
S1 Ni1 S2 C13 129.4(2) . .
S3 Ni1 S2 C13 32.9(2) . .
Br1 Ni1 S2 C13 -141.3(2) . .
N1 Ni1 S2 C12 -0.9(5) . .
N2 Ni1 S2 C12 -146.7(2) . .
S1 Ni1 S2 C12 28.9(2) . .
S3 Ni1 S2 C12 -67.5(2) . .
Br1 Ni1 S2 C12 118.2(2) . .
N1 Ni1 S3 C18 163.9(3) . .
N2 Ni1 S3 C18 66.0(3) . .
S1 Ni1 S3 C18 -115.1(2) . .
S2 Ni1 S3 C18 -33.1(2) . .
Br1 Ni1 S3 C18 13.8(5) . .
N1 Ni1 S3 C19 64.4(3) . .
N2 Ni1 S3 C19 -33.5(3) . .
S1 Ni1 S3 C19 145.5(2) . .
S2 Ni1 S3 C19 -132.6(2) . .
Br1 Ni1 S3 C19 -85.7(4) . .
N2 Ni1 N1 C1 -29.5(5) . .
S1 Ni1 N1 C1 154.8(5) . .
S3 Ni1 N1 C1 -110.2(5) . .
S2 Ni1 N1 C1 -175.3(4) . .
Br1 Ni1 N1 C1 65.9(5) . .
N2 Ni1 N1 C5 156.3(5) . .
S1 Ni1 N1 C5 -19.4(4) . .
S3 Ni1 N1 C5 75.6(4) . .
S2 Ni1 N1 C5 10.5(8) . .
Br1 Ni1 N1 C5 -108.3(4) . .
N1 Ni1 N2 C24 118.3(5) . .
S1 Ni1 N2 C24 -165.4(17) . .
S3 Ni1 N2 C24 -151.6(5) . .
S2 Ni1 N2 C24 -72.2(5) . .
Br1 Ni1 N2 C24 22.1(5) . .
N1 Ni1 N2 C20 -69.1(5) . .
S1 Ni1 N2 C20 7(2) . .
S3 Ni1 N2 C20 21.0(4) . .
S2 Ni1 N2 C20 100.5(4) . .
Br1 Ni1 N2 C20 -165.2(4) . .
C5 N1 C1 C2 -0.6(9) . .
Ni1 N1 C1 C2 -174.8(5) . .
N1 C1 C2 C3 1.7(10) . .
C1 C2 C3 C4 -0.5(10) . .
C2 C3 C4 C5 -1.8(10) . .
C1 N1 C5 C4 -1.8(9) . .
Ni1 N1 C5 C4 172.6(5) . .
C1 N1 C5 C6 176.6(5) . .
Ni1 N1 C5 C6 -9.0(7) . .
C3 C4 C5 N1 3.1(10) . .
C3 C4 C5 C6 -175.3(6) . .
N1 C5 C6 S1 42.3(7) . .
C4 C5 C6 S1 -139.3(5) . .
C7 S1 C6 C5 -150.8(4) . .
Ni1 S1 C6 C5 -47.3(4) . .
C6 S1 C7 C12 127.6(5) . .
Ni1 S1 C7 C12 31.0(5) . .
C6 S1 C7 C8 -57.5(6) . .
Ni1 S1 C7 C8 -154.1(5) . .
C12 C7 C8 C9 -1.0(10) . .
S1 C7 C8 C9 -176.0(5) . .
C7 C8 C9 C10 1.6(10) . .
C8 C9 C10 C11 -0.8(10) . .
C9 C10 C11 C12 -0.5(10) . .
C10 C11 C12 C7 1.1(9) . .
C10 C11 C12 S2 -178.3(5) . .
C8 C7 C12 C11 -0.3(9) . .
S1 C7 C12 C11 174.7(5) . .
C8 C7 C12 S2 179.1(5) . .
S1 C7 C12 S2 -5.9(7) . .
C13 S2 C12 C11 55.6(5) . .
Ni1 S2 C12 C11 158.0(5) . .
C13 S2 C12 C7 -123.8(5) . .
Ni1 S2 C12 C7 -21.4(5) . .
C12 S2 C13 C14 -107.5(5) . .
Ni1 S2 C13 C14 151.2(5) . .
C12 S2 C13 C18 73.1(5) . .
Ni1 S2 C13 C18 -28.2(5) . .
C18 C13 C14 C15 -0.4(10) . .
S2 C13 C14 C15 -179.8(5) . .
C13 C14 C15 C16 0.2(10) . .
C14 C15 C16 C17 0.0(10) . .
C15 C16 C17 C18 0.2(10) . .
C16 C17 C18 C13 -0.4(9) . .
C16 C17 C18 S3 -179.7(5) . .
C14 C13 C18 C17 0.5(9) . .
S2 C13 C18 C17 179.9(5) . .
C14 C13 C18 S3 179.8(5) . .
S2 C13 C18 S3 -0.8(7) . .
C19 S3 C18 C17 -58.5(6) . .
Ni1 S3 C18 C17 -151.4(5) . .
C19 S3 C18 C13 122.2(5) . .
Ni1 S3 C18 C13 29.3(5) . .
C18 S3 C19 C20 -53.9(5) . .
Ni1 S3 C19 C20 47.0(4) . .
C24 N2 C20 C21 0.6(9) . .
Ni1 N2 C20 C21 -172.4(5) . .
C24 N2 C20 C19 178.7(5) . .
Ni1 N2 C20 C19 5.7(7) . .
S3 C19 C20 N2 -41.4(7) . .
S3 C19 C20 C21 136.7(6) . .
N2 C20 C21 C22 1.1(10) . .
C19 C20 C21 C22 -176.9(6) . .
C20 C21 C22 C23 -1.5(11) . .
C21 C22 C23 C24 0.3(11) . .
C20 N2 C24 C23 -1.9(9) . .
Ni1 N2 C24 C23 170.8(5) . .
C22 C23 C24 N2 1.5(11) . .
C26 O3 C25 C26 23(25) 2_575 .
C26 O3 C25 C25 20(23) 2_575 2_575
C26 C25 C26 C25 0.000(16) 2_575 2_575
O3 C25 C26 C25 -14(15) . 2_575
C26 C25 C26 O3 -162(19) 2_575 2_575
O3 C25 C26 O3 -176(4) . 2_575
C25 C25 C26 O3 -162(19) 2_575 2_575
O3 C25 C26 C26 -14(15) . 2_575
C25 C25 C26 C26 0.00(2) 2_575 2_575
