#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205243.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_7205243
loop_
_publ_author_name
'Wang, Xiao-Juan'
'Zhan, Cai-Hong'
'Feng, Yun-Long'
'Lan, You-Zhao'
'Yin, Jian-Ling'
'Cheng, Jian-Wen'
_publ_section_title
;
 Two unusual (4,6)- and 8-connected metal--organic frameworks
 constructed from flexible 1,4-benzenebis(thioacetic acid) and
 pyridine-based ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_paper_doi               10.1039/c0ce00283f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C46 H47 N4 Ni2 O9 S4'
_chemical_formula_weight         1045.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 98.7260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4203(3)
_cell_length_b                   7.99250(10)
_cell_length_c                   21.9329(4)
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.67
_cell_volume                     2325.33(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18236
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  .855
_exptl_absorpt_correction_T_min  .790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          .329
_exptl_crystal_size_mid          .187
_exptl_crystal_size_min          .149
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+4.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                4255
_reflns_number_total             5316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00283F.TXT
_cod_data_source_block           y2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7205243
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0651
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ni1 Ni 0.62504(3) 0.54062(5) 0.766568(19) 0.03406(14) Uani 1 1 d . . .
S1 S 0.6621(2) 0.2008(5) 0.97955(12) 0.1143(13) Uani 0.60 1 d PDU A 1
S1' S 0.5494(4) 0.1734(5) 0.9506(2) 0.1031(15) Uani 0.40 1 d PDU B 2
S2 S 0.54351(8) 0.84544(12) 0.56866(5) 0.0510(3) Uani 1 1 d . . .
O1 O 0.5982(2) 0.3581(4) 0.83131(14) 0.0545(7) Uani 1 1 d . . .
O2 O 0.7467(3) 0.2277(5) 0.84675(17) 0.0828(12) Uani 1 1 d . . .
O3 O 0.63831(18) 0.7166(3) 0.69953(11) 0.0407(5) Uani 1 1 d . . .
O4 O 0.78530(18) 0.6645(3) 0.66578(11) 0.0456(6) Uani 1 1 d . . .
O1W O 0.7500 0.4027(4) 0.7500 0.0359(7) Uani 1 2 d S . .
H5A H 0.7644 0.3304 0.7784 0.043 Uiso 0.50 1 d PR . .
N1 N 0.5055(2) 0.6795(4) 0.79195(14) 0.0440(7) Uani 1 1 d . . .
N2 N -0.0241(2) 1.4121(4) 0.79986(14) 0.0437(7) Uani 1 1 d . . .
H2A H -0.0679 1.4645 0.7741 0.052 Uiso 1 1 calc R . .
C1 C 0.5800(7) 0.3669(14) 0.9914(4) 0.078(3) Uani 0.60 1 d PDU A 1
C2 C 0.596(3) 0.526(2) 0.9712(11) 0.152(13) Uani 0.60 1 d PDU . 1
H2B H 0.6541 0.5576 0.9563 0.183 Uiso 0.60 1 calc PR . 1
C3 C 0.5015(8) 0.3364(14) 1.0244(4) 0.079(3) Uani 0.60 1 d PDU . 1
H3A H 0.5014 0.2354 1.0455 0.094 Uiso 0.60 1 calc PR . 1
C4 C 0.6139(6) 0.1391(9) 0.9023(4) 0.0577(19) Uani 0.60 1 d PDU A 1
H4A H 0.6321 0.0239 0.8955 0.069 Uiso 0.60 1 calc PR A 1
H4B H 0.5410 0.1479 0.8952 0.069 Uiso 0.60 1 calc PR A 1
C1' C 0.5120(11) 0.3656(14) 0.9760(6) 0.070(3) Uani 0.40 1 d PDU . 2
C2' C 0.556(2) 0.513(2) 0.9601(9) 0.088(8) Uani 0.40 1 d PDU . 2
H2'A H 0.5816 0.5129 0.9230 0.106 Uiso 0.40 1 calc PR . 2
C3' C 0.4361(12) 0.365(3) 1.0121(8) 0.079(5) Uani 0.40 1 d PDU . 2
H3'A H 0.3879 0.2821 1.0135 0.095 Uiso 0.40 1 calc PR . 2
C4' C 0.6717(11) 0.214(3) 0.9329(9) 0.106(6) Uani 0.40 1 d PDU B 2
H4'A H 0.7015 0.3091 0.9567 0.127 Uiso 0.40 1 calc PR B 2
H4'B H 0.7149 0.1178 0.9428 0.127 Uiso 0.40 1 calc PR B 2
C5 C 0.6599(4) 0.2562(6) 0.8579(2) 0.0688(14) Uani 1 1 d . . .
C6 C 0.5255(3) 0.6513(4) 0.53060(16) 0.0402(8) Uani 1 1 d . . .
C7 C 0.4398(3) 0.6384(5) 0.48589(16) 0.0427(8) Uani 1 1 d . . .
H7A H 0.3990 0.7317 0.4764 0.051 Uiso 1 1 calc R . .
C8 C 0.5851(3) 0.5103(5) 0.54428(17) 0.0446(8) Uani 1 1 d . . .
H8A H 0.6422 0.5164 0.5740 0.054 Uiso 1 1 calc R . .
C9 C 0.6717(3) 0.8423(5) 0.60575(17) 0.0438(8) Uani 1 1 d . . .
H9A H 0.7133 0.8094 0.5753 0.053 Uiso 1 1 calc R . .
H9B H 0.6905 0.9559 0.6181 0.053 Uiso 1 1 calc R . .
C10 C 0.6992(2) 0.7297(4) 0.66210(14) 0.0344(7) Uani 1 1 d . . .
C11 C 0.4272(3) 0.6079(7) 0.8115(3) 0.0740(14) Uani 1 1 d . . .
H11A H 0.4247 0.4917 0.8131 0.089 Uiso 1 1 calc R . .
C12 C 0.3485(4) 0.6988(9) 0.8297(3) 0.0913(18) Uani 1 1 d . . .
H12A H 0.2958 0.6424 0.8438 0.110 Uiso 1 1 calc R . .
C13 C 0.3471(4) 0.8667(8) 0.8273(2) 0.0736(14) Uani 1 1 d . . .
C14 C 0.4272(5) 0.9405(7) 0.8057(3) 0.0823(16) Uani 1 1 d . . .
H14A H 0.4299 1.0564 0.8026 0.099 Uiso 1 1 calc R . .
C15 C 0.5046(4) 0.8441(6) 0.7885(2) 0.0644(12) Uani 1 1 d . . .
H15A H 0.5577 0.8979 0.7740 0.077 Uiso 1 1 calc R . .
C16 C 0.2608(5) 0.9634(10) 0.8482(3) 0.114(3) Uani 1 1 d . . .
H16A H 0.2225 1.0164 0.8123 0.137 Uiso 1 1 calc R . .
H16B H 0.2165 0.8838 0.8640 0.137 Uiso 1 1 calc R . .
C17 C 0.2872(5) 1.0873(10) 0.8935(3) 0.101(2) Uani 1 1 d . . .
H17A H 0.3159 1.1818 0.8745 0.121 Uiso 1 1 calc R . .
H17B H 0.3392 1.0427 0.9249 0.121 Uiso 1 1 calc R . .
C18 C 0.1989(4) 1.1505(8) 0.9252(2) 0.0832(18) Uani 1 1 d . . .
H18A H 0.1683 1.0558 0.9429 0.100 Uiso 1 1 calc R . .
H18B H 0.2252 1.2252 0.9586 0.100 Uiso 1 1 calc R . .
C19 C 0.1195(3) 1.2408(6) 0.88185(19) 0.0579(12) Uani 1 1 d . . .
C20 C 0.0441(3) 1.1580(6) 0.8435(2) 0.0592(11) Uani 1 1 d . . .
H20A H 0.0407 1.0419 0.8445 0.071 Uiso 1 1 calc R . .
C21 C -0.0252(3) 1.2459(5) 0.8043(2) 0.0531(10) Uani 1 1 d . . .
H21A H -0.0757 1.1871 0.7795 0.064 Uiso 1 1 calc R . .
C22 C 0.0472(3) 1.4936(6) 0.83672(19) 0.0536(10) Uani 1 1 d . . .
H22A H 0.0479 1.6099 0.8350 0.064 Uiso 1 1 calc R . .
C23 C 0.1202(3) 1.4139(7) 0.8774(2) 0.0596(11) Uani 1 1 d . . .
H23A H 0.1696 1.4758 0.9019 0.071 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'
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
O4 Ni1 O3 94.77(10) 2_656 . ?
O4 Ni1 O1W 88.97(9) 2_656 . ?
O3 Ni1 O1W 94.46(9) . . ?
O4 Ni1 N1 86.56(11) 2_656 . ?
O3 Ni1 N1 88.88(11) . . ?
O1W Ni1 N1 174.62(9) . . ?
O4 Ni1 N2 176.08(11) 2_656 2_546 ?
O3 Ni1 N2 87.44(11) . 2_546 ?
O1W Ni1 N2 94.10(10) . 2_546 ?
N1 Ni1 N2 90.25(12) . 2_546 ?
O4 Ni1 O1 89.31(12) 2_656 . ?
O3 Ni1 O1 174.93(11) . . ?
O1W Ni1 O1 88.61(10) . . ?
N1 Ni1 O1 88.36(12) . . ?
N2 Ni1 O1 88.32(12) 2_546 . ?
C1 S1 C4 101.7(4) . . ?
C1' S1' C4' 103.3(9) . . ?
C6 S2 C9 104.86(18) . . ?
C5 O1 Ni1 126.9(3) . . ?
C10 O3 Ni1 131.5(2) . . ?
C10 O4 Ni1 133.5(2) . 2_656 ?
Ni1 O1W Ni1 116.13(15) 2_656 . ?
Ni1 O1W H5A 112.8 2_656 . ?
Ni1 O1W H5A 109.3 . . ?
C15 N1 C11 116.7(4) . . ?
C15 N1 Ni1 121.0(3) . . ?
C11 N1 Ni1 122.3(3) . . ?
C22 N2 C21 117.4(4) . . ?
C22 N2 Ni1 120.8(3) . 2_566 ?
C21 N2 Ni1 121.7(3) . 2_566 ?
C22 N2 H2A 121.3 . . ?
C21 N2 H2A 121.3 . . ?
Ni1 N2 H2A 3.3 2_566 . ?
C2 C1 C3 119.6(17) . . ?
C2 C1 S1 121.3(17) . . ?
C3 C1 S1 118.9(9) . . ?
C1 C2 C3 115(2) . 3_667 ?
C1 C2 H2B 122.6 . . ?
C3 C2 H2B 122.6 3_667 . ?
C1 C3 C2 124.1(10) . 3_667 ?
C1 C3 H3A 118.0 . . ?
C2 C3 H3A 118.0 3_667 . ?
C5 C4 S1 107.9(5) . . ?
C5 C4 H4A 110.1 . . ?
S1 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
S1 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C3' C1' C2' 121.8(17) . . ?
C3' C1' S1' 117.1(12) . . ?
C2' C1' S1' 121.1(14) . . ?
C3' C1' C2' 32.8(10) . 3_667 ?
C2' C1' C2' 91.2(13) . 3_667 ?
S1' C1' C2' 145.7(9) . 3_667 ?
C3' C2' C1' 126.6(17) 3_667 . ?
C3' C2' C1' 40.7(10) 3_667 3_667 ?
C1' C2' C1' 88.8(13) . 3_667 ?
C3' C2' H2'A 116.7 3_667 . ?
C1' C2' H2'A 116.7 . . ?
C1' C2' H2'A 150.2 3_667 . ?
C2' C3' C1' 106.6(16) 3_667 . ?
C2' C3' H3'A 126.7 3_667 . ?
C1' C3' H3'A 126.7 . . ?
C5 C4' S1' 107.6(10) . . ?
C5 C4' H4'A 110.2 . . ?
S1' C4' H4'A 110.2 . . ?
C5 C4' H4'B 110.2 . . ?
S1' C4' H4'B 110.2 . . ?
H4'A C4' H4'B 108.5 . . ?
O1 C5 O2 127.1(4) . . ?
O1 C5 C4 113.0(5) . . ?
O2 C5 C4 119.2(5) . . ?
O1 C5 C4' 123.6(6) . . ?
O2 C5 C4' 101.9(6) . . ?
C4 C5 C4' 40.7(7) . . ?
C8 C6 C7 118.5(3) . . ?
C8 C6 S2 125.4(3) . . ?
C7 C6 S2 115.9(3) . . ?
C8 C7 C6 121.0(3) 3_666 . ?
C8 C7 H7A 119.5 3_666 . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C6 120.5(3) 3_666 . ?
C7 C8 H8A 119.8 3_666 . ?
C6 C8 H8A 119.8 . . ?
C10 C9 S2 118.3(3) . . ?
C10 C9 H9A 107.7 . . ?
S2 C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
S2 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
O3 C10 O4 127.5(3) . . ?
O3 C10 C9 118.7(3) . . ?
O4 C10 C9 113.7(3) . . ?
N1 C11 C12 122.8(5) . . ?
N1 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 115.8(5) . . ?
C12 C13 C16 120.2(6) . . ?
C14 C13 C16 124.0(6) . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
N1 C15 C14 122.6(5) . . ?
N1 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C17 C16 C13 116.7(6) . . ?
C17 C16 H16A 108.1 . . ?
C13 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
C13 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 114.7(6) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 113.0(4) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C23 116.5(4) . . ?
C20 C19 C18 122.6(5) . . ?
C23 C19 C18 120.8(5) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
N2 C21 C20 123.1(4) . . ?
N2 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
N2 C22 C23 122.9(4) . . ?
N2 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C22 C23 C19 119.7(5) . . ?
C22 C23 H23A 120.2 . . ?
C19 C23 H23A 120.2 . . ?
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 O4 2.022(3) 2_656 ?
Ni1 O3 2.062(2) . ?
Ni1 O1W 2.0846(18) . ?
Ni1 N1 2.094(3) . ?
Ni1 N2 2.101(3) 2_546 ?
Ni1 O1 2.104(3) . ?
S1 C1 1.769(11) . ?
S1 C4 1.788(9) . ?
S1' C1' 1.734(12) . ?
S1' C4' 1.774(13) . ?
S2 C6 1.761(4) . ?
S2 C9 1.788(4) . ?
O1 C5 1.243(5) . ?
O2 C5 1.247(5) . ?
O3 C10 1.248(4) . ?
O4 C10 1.259(4) . ?
O4 Ni1 2.022(2) 2_656 ?
O1W Ni1 2.0845(18) 2_656 ?
O1W H5A 0.8501 . ?
N1 C15 1.318(5) . ?
N1 C11 1.324(6) . ?
N2 C22 1.326(5) . ?
N2 C21 1.332(5) . ?
N2 Ni1 2.101(3) 2_566 ?
N2 H2A 0.8600 . ?
C1 C2 1.377(10) . ?
C1 C3 1.388(8) . ?
C2 C3 1.72(4) 3_667 ?
C2 H2B 0.9300 . ?
C3 C2 1.72(4) 3_667 ?
C3 H3A 0.9300 . ?
C4 C5 1.546(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1' C3' 1.381(9) . ?
C1' C2' 1.385(9) . ?
C1' C2' 2.03(3) 3_667 ?
C2' C3' 1.15(3) 3_667 ?
C2' C1' 2.03(3) 3_667 ?
C2' H2'A 0.9300 . ?
C3' C2' 1.15(3) 3_667 ?
C3' H3'A 0.9300 . ?
C4' C5 1.662(19) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C6 C8 1.388(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.377(5) 3_666 ?
C7 H7A 0.9300 . ?
C8 C7 1.377(5) 3_666 ?
C8 H8A 0.9300 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.389(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.343(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(8) . ?
C13 C16 1.520(7) . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.409(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.547(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.501(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.382(7) . ?
C19 C23 1.387(7) . ?
C20 C21 1.362(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(6) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
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
O4 Ni1 O1 C5 -68.2(4) 2_656 . . . ?
O1W Ni1 O1 C5 20.8(4) . . . . ?
N1 Ni1 O1 C5 -154.8(4) . . . . ?
N2 Ni1 O1 C5 114.9(4) 2_546 . . . ?
O4 Ni1 O3 C10 90.8(3) 2_656 . . . ?
O1W Ni1 O3 C10 1.5(3) . . . . ?
N1 Ni1 O3 C10 177.2(3) . . . . ?
N2 Ni1 O3 C10 -92.5(3) 2_546 . . . ?
O4 Ni1 O1W Ni1 -53.97(8) 2_656 . . 2_656 ?
O3 Ni1 O1W Ni1 40.74(7) . . . 2_656 ?
N2 Ni1 O1W Ni1 128.49(9) 2_546 . . 2_656 ?
O1 Ni1 O1W Ni1 -143.30(9) . . . 2_656 ?
O4 Ni1 N1 C15 60.9(4) 2_656 . . . ?
O3 Ni1 N1 C15 -33.9(4) . . . . ?
N2 Ni1 N1 C15 -121.4(4) 2_546 . . . ?
O1 Ni1 N1 C15 150.3(4) . . . . ?
O4 Ni1 N1 C11 -119.8(4) 2_656 . . . ?
O3 Ni1 N1 C11 145.3(4) . . . . ?
N2 Ni1 N1 C11 57.9(4) 2_546 . . . ?
O1 Ni1 N1 C11 -30.4(4) . . . . ?
C4 S1 C1 C2 -82.8(15) . . . . ?
C4 S1 C1 C3 100.3(8) . . . . ?
C3 C1 C2 C3 -13(2) . . . 3_667 ?
S1 C1 C2 C3 170.1(9) . . . 3_667 ?
C2 C1 C3 C2 14(3) . . . 3_667 ?
S1 C1 C3 C2 -168.8(11) . . . 3_667 ?
C1 S1 C4 C5 83.4(5) . . . . ?
C4' S1' C1' C3' -159.0(14) . . . . ?
C4' S1' C1' C2' 21.6(19) . . . . ?
C4' S1' C1' C2' -137(2) . . . 3_667 ?
C3' C1' C2' C3' 28(4) . . . 3_667 ?
S1' C1' C2' C3' -152(3) . . . 3_667 ?
C2' C1' C2' C3' 16(3) 3_667 . . 3_667 ?
C3' C1' C2' C1' 12.5(19) . . . 3_667 ?
S1' C1' C2' C1' -168.1(15) . . . 3_667 ?
C2' C1' C2' C1' 0.000(1) 3_667 . . 3_667 ?
C2' C1' C3' C2' -24(3) . . . 3_667 ?
S1' C1' C3' C2' 157.0(19) . . . 3_667 ?
C1' S1' C4' C5 -95.0(12) . . . . ?
Ni1 O1 C5 O2 -9.0(9) . . . . ?
Ni1 O1 C5 C4 -179.5(4) . . . . ?
Ni1 O1 C5 C4' 135.4(10) . . . . ?
S1 C4 C5 O1 -107.5(5) . . . . ?
S1 C4 C5 O2 81.2(6) . . . . ?
S1 C4 C5 C4' 7.8(8) . . . . ?
S1' C4' C5 O1 49.5(15) . . . . ?
S1' C4' C5 O2 -158.8(9) . . . . ?
S1' C4' C5 C4 -37.6(7) . . . . ?
C9 S2 C6 C8 19.7(4) . . . . ?
C9 S2 C6 C7 -164.7(3) . . . . ?
C8 C6 C7 C8 -0.3(6) . . . 3_666 ?
S2 C6 C7 C8 -176.2(3) . . . 3_666 ?
C7 C6 C8 C7 0.3(6) . . . 3_666 ?
S2 C6 C8 C7 175.8(3) . . . 3_666 ?
C6 S2 C9 C10 -72.4(3) . . . . ?
Ni1 O3 C10 O4 -21.0(5) . . . . ?
Ni1 O3 C10 C9 161.8(2) . . . . ?
Ni1 O4 C10 O3 -9.8(6) 2_656 . . . ?
Ni1 O4 C10 C9 167.6(2) 2_656 . . . ?
S2 C9 C10 O3 -38.1(4) . . . . ?
S2 C9 C10 O4 144.3(3) . . . . ?
C15 N1 C11 C12 -2.1(8) . . . . ?
Ni1 N1 C11 C12 178.6(5) . . . . ?
N1 C11 C12 C13 1.2(10) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C11 C12 C13 C16 -179.2(6) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C16 C13 C14 C15 178.7(6) . . . . ?
C11 N1 C15 C14 1.6(8) . . . . ?
Ni1 N1 C15 C14 -179.1(4) . . . . ?
C13 C14 C15 N1 -0.2(9) . . . . ?
C12 C13 C16 C17 125.5(8) . . . . ?
C14 C13 C16 C17 -53.9(10) . . . . ?
C13 C16 C17 C18 -165.2(6) . . . . ?
C16 C17 C18 C19 -65.2(9) . . . . ?
C17 C18 C19 C20 82.5(7) . . . . ?
C17 C18 C19 C23 -95.8(6) . . . . ?
C23 C19 C20 C21 -0.5(6) . . . . ?
C18 C19 C20 C21 -178.9(4) . . . . ?
C22 N2 C21 C20 -1.5(6) . . . . ?
Ni1 N2 C21 C20 174.7(3) 2_566 . . . ?
C19 C20 C21 N2 0.9(6) . . . . ?
C21 N2 C22 C23 1.7(6) . . . . ?
Ni1 N2 C22 C23 -174.5(3) 2_566 . . . ?
N2 C22 C23 C19 -1.4(6) . . . . ?
C20 C19 C23 C22 0.7(6) . . . . ?
C18 C19 C23 C22 179.2(4) . . . . ?
