#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508597.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_4508597
loop_
_publ_author_name
'Goswami, Arijit'
'Bala, Sukhen'
'Pachfule, Pradip'
'Mondal, Raju'
_publ_section_title
;
 Comprehensive Study on Mutual Interplay of Multiple V-Shaped Ligands on
 the Helical Nature of a Series of Coordination Polymers and Their
 Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5487
_journal_paper_doi               10.1021/cg401469f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C36 H38 N10 Ni O8 S2'
_chemical_formula_weight         861.59
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.739(6)
_cell_length_b                   15.730(7)
_cell_length_c                   18.234(8)
_cell_measurement_reflns_used    6259
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.23
_cell_volume                     3941(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.1145
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44670
_diffrn_reflns_theta_full        30.97
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.499623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.2236 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         12113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0602
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                6945
_reflns_number_total             12113
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg401469f_si_004.cif
_cod_data_source_block           12sg017_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4508597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ni1 Ni 0.75648(3) 0.97461(3) 0.17834(2) 0.02280(12) Uani 1 1 d .
S1 S 0.32010(9) 0.92888(9) 0.45455(6) 0.0453(3) Uani 1 1 d .
N1 N 0.7171(2) 0.8850(2) 0.09767(15) 0.0252(7) Uani 1 1 d .
O1 O 0.60476(17) 1.00479(19) 0.20274(12) 0.0284(6) Uani 1 1 d .
N1A N 0.7557(2) 0.8779(2) 0.26137(13) 0.0252(7) Uani 1 1 d .
C1 C 0.7474(3) 0.8675(3) 0.02847(17) 0.0282(8) Uani 1 1 d .
C1A C 0.7255(3) 0.8747(3) 0.33221(17) 0.0257(9) Uani 1 1 d .
S2 S 0.21772(7) 0.99184(10) 0.51393(5) 0.0480(4) Uani 1 1 d .
N2 N 0.6331(2) 0.8417(2) 0.10563(16) 0.0311(8) Uani 1 1 d .
H2A H 0.5992 0.8417 0.1452 0.037 Uiso 1 1 calc R
O2 O 0.5071(2) 0.8878(2) 0.20942(16) 0.0426(8) Uani 1 1 d .
N2A N 0.8003(2) 0.8015(2) 0.24924(16) 0.0268(7) Uani 1 1 d .
H2AA H 0.8245 0.7864 0.2077 0.032 Uiso 1 1 calc R
C2 C 0.6817(3) 0.8131(3) -0.0073(2) 0.0332(10) Uani 1 1 d .
C2A C 0.7527(3) 0.7969(3) 0.36476(17) 0.0289(8) Uani 1 1 d .
C3 C 0.6081(3) 0.7982(3) 0.0441(2) 0.0338(10) Uani 1 1 d .
C3A C 0.8018(3) 0.7519(3) 0.31070(19) 0.0292(9) Uani 1 1 d .
O3 O 0.59167(18) 1.04457(19) 0.66233(12) 0.0286(6) Uani 1 1 d .
N3A N 0.7571(2) 0.9264(2) 0.59689(14) 0.0269(7) Uani 1 1 d .
N3 N 0.6959(2) 0.9362(2) -0.24172(16) 0.0272(7) Uani 1 1 d .
O4 O 0.55458(19) 1.1837(2) 0.64513(13) 0.0308(7) Uani 1 1 d .
C4A C 0.7027(3) 0.8744(3) 0.55624(19) 0.0294(9) Uani 1 1 d .
N4A N 0.8506(2) 0.9174(3) 0.56961(16) 0.0314(8) Uani 1 1 d .
H4AA H 0.9001 0.9449 0.5861 0.038 Uiso 1 1 calc R
C4 C 0.7304(3) 0.8681(3) -0.20410(18) 0.0272(9) Uani 1 1 d .
N4 N 0.6133(2) 0.9594(3) -0.20482(16) 0.0332(9) Uani 1 1 d .
H4A H 0.5771 1.0016 -0.2172 0.040 Uiso 1 1 calc R
N5 N 0.4453(2) 1.1421(3) 0.19615(18) 0.0355(9) Uani 1 1 d .
O5 O 0.4594(3) 1.2192(3) 0.20077(17) 0.0531(9) Uani 1 1 d .
C5A C 0.7598(3) 0.8321(3) 0.50274(17) 0.0285(8) Uani 1 1 d .
C5 C 0.6699(3) 0.8500(3) -0.14316(19) 0.0301(9) Uani 1 1 d .
O6 O 0.4454(2) 1.1013(2) 0.13747(14) 0.0401(8) Uani 1 1 d .
N6 N 0.4048(3) 1.1447(3) 0.78210(18) 0.0411(9) Uani 1 1 d .
C6A C 0.8551(3) 0.8606(3) 0.51422(19) 0.0336(10) Uani 1 1 d .
C6 C 0.5948(3) 0.9080(3) -0.14640(19) 0.0331(10) Uani 1 1 d .
C7 C 0.6847(3) 0.7801(3) -0.08610(18) 0.0339(10) Uani 1 1 d .
H7A H 0.7471 0.7529 -0.0947 0.041 Uiso 1 1 calc R
H7B H 0.6344 0.7374 -0.0923 0.041 Uiso 1 1 calc R
C7A C 0.7287(3) 0.7690(3) 0.44323(18) 0.0363(10) Uani 1 1 d .
H7AA H 0.6591 0.7600 0.4470 0.044 Uiso 1 1 calc R
H7AB H 0.7604 0.7149 0.4526 0.044 Uiso 1 1 calc R
O7 O 0.3511(3) 1.1879(3) 0.8218(2) 0.0703(12) Uani 1 1 d .
C8A C 0.6776(3) 0.9477(3) 0.3699(2) 0.0309(9) Uani 1 1 d .
H8AA H 0.6542 0.9873 0.3339 0.046 Uiso 1 1 calc R
H8AB H 0.7239 0.9755 0.4012 0.046 Uiso 1 1 calc R
H8AC H 0.6241 0.9273 0.3987 0.046 Uiso 1 1 calc R
C8 C 0.8419(3) 0.9015(3) -0.0012(2) 0.0335(10) Uani 1 1 d .
H8A H 0.8492 0.9599 0.0129 0.050 Uiso 1 1 calc R
H8B H 0.8418 0.8973 -0.0538 0.050 Uiso 1 1 calc R
H8C H 0.8950 0.8688 0.0182 0.050 Uiso 1 1 calc R
O8 O 0.4901(2) 1.1281(2) 0.79683(14) 0.0420(8) Uani 1 1 d .
C9A C 0.8516(4) 0.6656(3) 0.3111(2) 0.0420(11) Uani 1 1 d .
H9AA H 0.9090 0.6679 0.2811 0.063 Uiso 1 1 calc R
H9AB H 0.8078 0.6235 0.2919 0.063 Uiso 1 1 calc R
H9AC H 0.8693 0.6509 0.3604 0.063 Uiso 1 1 calc R
C9 C 0.5155(3) 0.7482(3) 0.0402(2) 0.0448(12) Uani 1 1 d .
H9A H 0.4754 0.7617 0.0816 0.067 Uiso 1 1 calc R
H9B H 0.5303 0.6885 0.0405 0.067 Uiso 1 1 calc R
H9C H 0.4815 0.7622 -0.0042 0.067 Uiso 1 1 calc R
C10A C 0.5960(3) 0.8654(3) 0.5700(2) 0.0401(11) Uani 1 1 d .
H10A H 0.5765 0.9045 0.6077 0.060 Uiso 1 1 calc R
H10B H 0.5821 0.8084 0.5854 0.060 Uiso 1 1 calc R
H10C H 0.5609 0.8777 0.5257 0.060 Uiso 1 1 calc R
C10 C 0.8212(3) 0.8240(3) -0.2283(2) 0.0388(11) Uani 1 1 d .
H10D H 0.8260 0.8264 -0.2808 0.058 Uiso 1 1 calc R
H10E H 0.8193 0.7657 -0.2127 0.058 Uiso 1 1 calc R
H10F H 0.8767 0.8516 -0.2069 0.058 Uiso 1 1 calc R
C11A C 0.9492(3) 0.8366(4) 0.4784(2) 0.0458(12) Uani 1 1 d .
H11A H 1.0019 0.8653 0.5026 0.069 Uiso 1 1 calc R
H11B H 0.9476 0.8528 0.4277 0.069 Uiso 1 1 calc R
H11C H 0.9584 0.7762 0.4821 0.069 Uiso 1 1 calc R
C11 C 0.5048(4) 0.9208(4) -0.0997(3) 0.0526(14) Uani 1 1 d .
H11D H 0.4692 0.9691 -0.1174 0.079 Uiso 1 1 calc R
H11E H 0.5238 0.9303 -0.0497 0.079 Uiso 1 1 calc R
H11F H 0.4645 0.8711 -0.1025 0.079 Uiso 1 1 calc R
C12 C 0.4562(3) 1.0109(3) 0.27197(19) 0.0324(10) Uani 1 1 d .
C13 C 0.4222(3) 1.0942(3) 0.26340(19) 0.0298(9) Uani 1 1 d .
C14 C 0.3610(3) 1.1328(3) 0.3142(2) 0.0383(11) Uani 1 1 d .
H14A H 0.3417 1.1891 0.3082 0.046 Uiso 1 1 calc R
C15 C 0.3288(3) 1.0855(4) 0.3748(2) 0.0394(11) Uani 1 1 d .
H15A H 0.2872 1.1101 0.4090 0.047 Uiso 1 1 calc R
C16 C 0.3591(3) 1.0015(3) 0.3836(2) 0.0337(10) Uani 1 1 d .
C17 C 0.4228(3) 0.9639(3) 0.33330(19) 0.0340(10) Uani 1 1 d .
H17A H 0.4432 0.9081 0.3401 0.041 Uiso 1 1 calc R
C18 C 0.5291(3) 0.9644(3) 0.22248(18) 0.0280(9) Uani 1 1 d .
C19 C 0.2820(3) 1.0371(3) 0.58978(19) 0.0342(10) Uani 1 1 d .
C20 C 0.2219(3) 1.0642(3) 0.6483(2) 0.0360(10) Uani 1 1 d .
H20A H 0.1547 1.0589 0.6449 0.043 Uiso 1 1 calc R
C21 C 0.2635(3) 1.0986(3) 0.7105(2) 0.0361(10) Uani 1 1 d .
H21A H 0.2245 1.1150 0.7497 0.043 Uiso 1 1 calc R
C22 C 0.3631(3) 1.1087(3) 0.7142(2) 0.0292(9) Uani 1 1 d .
C23 C 0.4255(3) 1.0854(3) 0.65538(18) 0.0278(9) Uani 1 1 d .
C24 C 0.3820(3) 1.0493(3) 0.59356(19) 0.0316(10) Uani 1 1 d .
H24A H 0.4208 1.0331 0.5541 0.038 Uiso 1 1 calc R
C25 C 0.5342(3) 1.1074(3) 0.65492(18) 0.0270(9) Uani 1 1 d .
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'
Ni Ni 0.3393 1.1124 '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'
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 N3 176.94(12) . 2_675
N1 Ni1 O3 93.49(11) . 2_674
N3 Ni1 O3 83.45(11) 2_675 2_674
N1 Ni1 N1A 90.96(12) . .
N3 Ni1 N1A 89.17(13) 2_675 .
O3 Ni1 N1A 90.05(11) 2_674 .
N1 Ni1 N3A 88.87(12) . 2_674
N3 Ni1 N3A 91.29(13) 2_675 2_674
O3 Ni1 N3A 95.31(11) 2_674 2_674
N1A Ni1 N3A 174.63(13) . 2_674
N1 Ni1 O1 92.45(11) . .
N3 Ni1 O1 90.60(11) 2_675 .
O3 Ni1 O1 174.04(10) 2_674 .
N1A Ni1 O1 90.33(11) . .
N3A Ni1 O1 84.32(11) 2_674 .
C16 S1 S2 106.17(16) . .
N2 N1 C1 105.1(3) . .
N2 N1 Ni1 118.8(2) . .
C1 N1 Ni1 134.9(3) . .
C18 O1 Ni1 136.9(3) . .
C1A N1A N2A 105.0(3) . .
C1A N1A Ni1 134.3(3) . .
N2A N1A Ni1 120.5(2) . .
N1 C1 C2 111.0(4) . .
N1 C1 C8 121.8(3) . .
C2 C1 C8 127.1(3) . .
N1A C1A C2A 110.5(3) . .
N1A C1A C8A 123.0(3) . .
C2A C1A C8A 126.2(3) . .
C19 S2 S1 105.31(15) . .
N1 N2 C3 112.5(3) . .
N1 N2 H2A 123.7 . .
C3 N2 H2A 123.7 . .
C3A N2A N1A 112.1(3) . .
C3A N2A H2AA 123.9 . .
N1A N2A H2AA 123.9 . .
C3 C2 C1 104.9(3) . .
C3 C2 C7 126.3(4) . .
C1 C2 C7 128.8(4) . .
C3A C2A C1A 105.8(3) . .
C3A C2A C7A 128.4(4) . .
C1A C2A C7A 125.8(4) . .
N2 C3 C2 106.6(4) . .
N2 C3 C9 121.3(4) . .
C2 C3 C9 132.1(4) . .
N2A C3A C2A 106.5(4) . .
N2A C3A C9A 121.4(3) . .
C2A C3A C9A 132.2(4) . .
C25 O3 Ni1 137.2(3) . 2_675
C4A N3A N4A 104.9(3) . .
C4A N3A Ni1 140.9(3) . 2_675
N4A N3A Ni1 113.6(2) . 2_675
C4 N3 N4 104.5(3) . .
C4 N3 Ni1 139.4(3) . 2_674
N4 N3 Ni1 114.6(3) . 2_674
N3A C4A C5A 111.1(3) . .
N3A C4A C10A 121.0(4) . .
C5A C4A C10A 127.9(4) . .
C6A N4A N3A 112.3(3) . .
C6A N4A H4AA 123.8 . .
N3A N4A H4AA 123.8 . .
N3 C4 C5 110.6(3) . .
N3 C4 C10 120.6(3) . .
C5 C4 C10 128.9(4) . .
C6 N4 N3 112.4(3) . .
C6 N4 H4A 123.8 . .
N3 N4 H4A 123.8 . .
O5 N5 O6 124.4(4) . .
O5 N5 C13 118.7(4) . .
O6 N5 C13 116.8(4) . .
C6A C5A C4A 105.4(3) . .
C6A C5A C7A 125.0(4) . .
C4A C5A C7A 129.6(4) . .
C6 C5 C4 105.8(3) . .
C6 C5 C7 127.2(4) . .
C4 C5 C7 127.0(4) . .
O8 N6 O7 123.8(4) . .
O8 N6 C22 118.1(3) . .
O7 N6 C22 118.0(4) . .
N4A C6A C5A 106.3(3) . .
N4A C6A C11A 122.2(4) . .
C5A C6A C11A 131.5(4) . .
N4 C6 C5 106.7(3) . .
N4 C6 C11 120.9(4) . .
C5 C6 C11 132.4(4) . .
C5 C7 C2 113.1(4) . .
C5 C7 H7A 109.0 . .
C2 C7 H7A 109.0 . .
C5 C7 H7B 109.0 . .
C2 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C5A C7A C2A 114.6(3) . .
C5A C7A H7AA 108.6 . .
C2A C7A H7AA 108.6 . .
C5A C7A H7AB 108.6 . .
C2A C7A H7AB 108.6 . .
H7AA C7A H7AB 107.6 . .
C1A C8A H8AA 109.5 . .
C1A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C1A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C1 C8 H8A 109.5 . .
C1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3A C9A H9AA 109.5 . .
C3A C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C3A C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C4A C10A H10A 109.5 . .
C4A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C4A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C4 C10 H10D 109.5 . .
C4 C10 H10E 109.5 . .
H10D C10 H10E 109.5 . .
C4 C10 H10F 109.5 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
C6A C11A H11A 109.5 . .
C6A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C6A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C6 C11 H11D 109.5 . .
C6 C11 H11E 109.5 . .
H11D C11 H11E 109.5 . .
C6 C11 H11F 109.5 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C13 C12 C17 118.0(4) . .
C13 C12 C18 126.7(3) . .
C17 C12 C18 115.3(4) . .
C14 C13 C12 122.4(4) . .
C14 C13 N5 117.5(4) . .
C12 C13 N5 120.0(3) . .
C13 C14 C15 118.9(5) . .
C13 C14 H14A 120.6 . .
C15 C14 H14A 120.6 . .
C16 C15 C14 119.9(4) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C17 120.8(4) . .
C15 C16 S1 126.3(3) . .
C17 C16 S1 112.8(4) . .
C16 C17 C12 119.9(4) . .
C16 C17 H17A 120.0 . .
C12 C17 H17A 120.0 . .
O2 C18 O1 128.1(4) . .
O2 C18 C12 114.2(3) . .
O1 C18 C12 117.6(4) . .
C24 C19 C20 119.9(4) . .
C24 C19 S2 125.6(3) . .
C20 C19 S2 114.5(3) . .
C21 C20 C19 119.8(4) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 119.7(4) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C21 C22 C23 122.2(4) . .
C21 C22 N6 118.1(3) . .
C23 C22 N6 119.8(3) . .
C24 C23 C22 117.1(3) . .
C24 C23 C25 120.3(3) . .
C22 C23 C25 122.3(3) . .
C19 C24 C23 121.3(4) . .
C19 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
O4 C25 O3 128.6(4) . .
O4 C25 C23 116.0(4) . .
O3 C25 C23 115.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.108(3) .
Ni1 N3 2.126(3) 2_675
Ni1 O3 2.128(3) 2_674
Ni1 N1A 2.147(3) .
Ni1 N3A 2.160(3) 2_674
Ni1 O1 2.184(3) .
S1 C16 1.807(4) .
S1 S2 2.0326(19) .
N1 N2 1.347(4) .
N1 C1 1.357(4) .
O1 C18 1.270(5) .
N1A C1A 1.358(4) .
N1A N2A 1.366(5) .
C1 C2 1.404(6) .
C1 C8 1.504(6) .
C1A C2A 1.411(6) .
C1A C8A 1.490(6) .
S2 C19 1.789(4) .
N2 C3 1.359(5) .
N2 H2A 0.8600 .
O2 C18 1.265(5) .
N2A C3A 1.366(5) .
N2A H2AA 0.8600 .
C2 C3 1.399(6) .
C2 C7 1.529(5) .
C2A C3A 1.389(5) .
C2A C7A 1.533(5) .
C3 C9 1.497(6) .
C3A C9A 1.520(6) .
O3 C25 1.272(5) .
O3 Ni1 2.128(3) 2_675
N3A C4A 1.333(5) .
N3A N4A 1.384(4) .
N3A Ni1 2.160(3) 2_675
N3 C4 1.358(5) .
N3 N4 1.369(4) .
N3 Ni1 2.126(3) 2_674
O4 C25 1.245(5) .
C4A C5A 1.418(5) .
C4A C10A 1.493(6) .
N4A C6A 1.350(5) .
N4A H4AA 0.8600 .
C4 C5 1.416(5) .
C4 C10 1.494(6) .
N4 C6 1.360(5) .
N4 H4A 0.8600 .
N5 O5 1.230(5) .
N5 O6 1.248(5) .
N5 C13 1.474(5) .
C5A C6A 1.400(6) .
C5A C7A 1.532(5) .
C5 C6 1.379(6) .
C5 C7 1.527(6) .
N6 O8 1.231(4) .
N6 O7 1.237(5) .
N6 C22 1.478(5) .
C6A C11A 1.496(6) .
C6 C11 1.514(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C8A H8AA 0.9600 .
C8A H8AB 0.9600 .
C8A H8AC 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9A H9AA 0.9600 .
C9A H9AB 0.9600 .
C9A H9AC 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10A H10A 0.9600 .
C10A H10B 0.9600 .
C10A H10C 0.9600 .
C10 H10D 0.9600 .
C10 H10E 0.9600 .
C10 H10F 0.9600 .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C11 H11D 0.9600 .
C11 H11E 0.9600 .
C11 H11F 0.9600 .
C12 C13 1.400(6) .
C12 C17 1.417(5) .
C12 C18 1.533(5) .
C13 C14 1.392(6) .
C14 C15 1.403(6) .
C14 H14A 0.9300 .
C15 C16 1.394(7) .
C15 H15A 0.9300 .
C16 C17 1.399(6) .
C17 H17A 0.9300 .
C19 C24 1.389(5) .
C19 C20 1.415(5) .
C20 C21 1.380(6) .
C20 H20A 0.9300 .
C21 C22 1.379(6) .
C21 H21A 0.9300 .
C22 C23 1.422(5) .
C23 C24 1.396(5) .
C23 C25 1.533(5) .
C24 H24A 0.9300 .
