#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:20:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179573 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/38/4503899.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_4503899
loop_
_publ_author_name
'Lu, Zhenda'
'Wen, Lili'
'Ni, Zhaoping'
'Li, Yizhi'
'Zhu, Huizhen'
'Meng, Qingjin'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescent and Magnetic Studies of
 Metal−Organic Frameworks Assembled with 5-Sulfosalicylic Acid and
 1,4-Bis(imidazol-1-ylmethyl)-benzene
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              268
_journal_paper_doi               10.1021/cg060287x
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C35 H34 N8 Ni O7 S, H2 O'
_chemical_formula_sum            'C35 H36 N8 Ni O8 S'
_chemical_formula_weight         787.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           triclinic
_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                 116.116(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6836(16)
_cell_length_b                   16.7300(10)
_cell_length_c                   18.9155(10)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.29
_cell_volume                     7013.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19096
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.418
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0464
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3679
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060287xsi20060516_074001.cif
_cod_data_source_block           6
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503899
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
Ni1 Ni 0.0000 0.5000 0.5000 0.02833(15) Uani 1 2 d S
Ni2 Ni 0.5000 0.5000 0.5000 0.02964(16) Uani 1 2 d S
C1 C 0.01392(14) 0.6516(2) 0.41062(19) 0.0368(9) Uani 1 1 d .
H1 H -0.0048 0.6852 0.4323 0.044 Uiso 1 1 calc R
C2 C 0.03763(15) 0.6758(2) 0.36208(19) 0.0409(9) Uani 1 1 d .
H2 H 0.0382 0.7275 0.3444 0.049 Uiso 1 1 calc R
C3 C 0.05012(14) 0.5477(2) 0.38264(19) 0.0388(9) Uani 1 1 d .
H3A H 0.0619 0.4953 0.3807 0.047 Uiso 1 1 calc R
C4 C 0.09643(15) 0.6055(2) 0.29926(19) 0.0477(10) Uani 1 1 d .
H4A H 0.0767 0.6373 0.2518 0.057 Uiso 1 1 calc R
H4B H 0.0984 0.5507 0.2837 0.057 Uiso 1 1 calc R
C5 C 0.15962(15) 0.6367(2) 0.34714(19) 0.0358(9) Uani 1 1 d .
C6 C 0.17559(15) 0.7118(2) 0.33533(19) 0.0406(9) Uani 1 1 d .
H6 H 0.1478 0.7435 0.2954 0.049 Uiso 1 1 calc R
C7 C 0.23297(15) 0.7415(2) 0.38229(19) 0.0388(9) Uani 1 1 d .
H7A H 0.2433 0.7926 0.3732 0.047 Uiso 1 1 d R
C8 C 0.27454(15) 0.6955(2) 0.4418(2) 0.0324(8) Uani 1 1 d .
C9 C 0.25853(15) 0.6191(2) 0.4526(2) 0.0456(10) Uani 1 1 d .
H9 H 0.2864 0.5869 0.4919 0.055 Uiso 1 1 calc R
C10 C 0.20163(16) 0.5900(2) 0.4058(2) 0.0460(10) Uani 1 1 d .
H10 H 0.1914 0.5384 0.4138 0.055 Uiso 1 1 calc R
C11 C 0.33656(14) 0.72808(19) 0.49496(19) 0.0394(9) Uani 1 1 d .
H11A H 0.3368 0.7855 0.4883 0.047 Uiso 1 1 calc R
H11B H 0.3456 0.7174 0.5494 0.047 Uiso 1 1 calc R
C12 C 0.39898(16) 0.7140(2) 0.4200(2) 0.0519(11) Uani 1 1 d .
H12 H 0.3853 0.7587 0.3877 0.062 Uiso 1 1 calc R
C13 C 0.43867(16) 0.6588(2) 0.4191(2) 0.0471(10) Uani 1 1 d .
H13 H 0.4567 0.6590 0.3851 0.056 Uiso 1 1 calc R
C14 C 0.41433(14) 0.6257(2) 0.50947(19) 0.0356(9) Uani 1 1 d .
H14 H 0.4123 0.5988 0.5513 0.043 Uiso 1 1 calc R
C15 C -0.01750(16) 0.3678(2) 0.3773(2) 0.0484(11) Uani 1 1 d .
H15 H -0.0561 0.3857 0.3438 0.058 Uiso 1 1 calc R
C16 C 0.01193(17) 0.3071(2) 0.3615(2) 0.0541(11) Uani 1 1 d .
H16 H -0.0022 0.2764 0.3158 0.065 Uiso 1 1 calc R
C17 C 0.06801(16) 0.3570(2) 0.4754(2) 0.0405(9) Uani 1 1 d .
H17 H 0.1013 0.3662 0.5233 0.049 Uiso 1 1 calc R
C18 C 0.11735(16) 0.2488(2) 0.4342(2) 0.0505(10) Uani 1 1 d .
H18A H 0.1022 0.1991 0.4059 0.061 Uiso 1 1 calc R
H18B H 0.1413 0.2361 0.4893 0.061 Uiso 1 1 calc R
C19 C 0.15663(17) 0.2901(2) 0.4026(2) 0.0438(10) Uani 1 1 d .
C20 C 0.20752(17) 0.3324(2) 0.4518(2) 0.0493(10) Uani 1 1 d .
H20 H 0.2181 0.3348 0.5054 0.059 Uiso 1 1 calc R
C21 C 0.24296(16) 0.3712(2) 0.4225(2) 0.0475(10) Uani 1 1 d .
H21 H 0.2774 0.3986 0.4565 0.057 Uiso 1 1 calc R
C22 C 0.22715(16) 0.3692(2) 0.3433(2) 0.0418(9) Uani 1 1 d .
C23 C 0.17624(16) 0.3282(2) 0.2942(2) 0.0536(11) Uani 1 1 d .
H23 H 0.1651 0.3269 0.2404 0.064 Uiso 1 1 calc R
C24 C 0.14130(16) 0.2888(2) 0.3237(2) 0.0575(12) Uani 1 1 d .
H24 H 0.1070 0.2612 0.2896 0.069 Uiso 1 1 calc R
C25 C 0.26302(15) 0.4125(2) 0.3079(2) 0.0555(11) Uani 1 1 d .
H25A H 0.2512 0.3926 0.2550 0.067 Uiso 1 1 calc R
H25B H 0.2531 0.4689 0.3040 0.067 Uiso 1 1 calc R
C26 C 0.36685(16) 0.4600(2) 0.3949(2) 0.0450(10) Uani 1 1 d .
H26 H 0.3556 0.5124 0.3982 0.054 Uiso 1 1 calc R
C27 C 0.41889(17) 0.3548(2) 0.4099(2) 0.0519(11) Uani 1 1 d .
H27 H 0.4514 0.3198 0.4259 0.062 Uiso 1 1 calc R
C28 C 0.36110(18) 0.3354(2) 0.3630(2) 0.0553(11) Uani 1 1 d .
H28 H 0.3465 0.2855 0.3414 0.066 Uiso 1 1 calc R
C29 C -0.19629(13) 0.51873(18) 0.36795(17) 0.0270(8) Uani 1 1 d .
C30 C -0.19711(15) 0.5897(2) 0.32879(19) 0.0357(9) Uani 1 1 d .
C31 C -0.25078(16) 0.6308(2) 0.2884(2) 0.0547(11) Uani 1 1 d .
H31 H -0.2513 0.6774 0.2612 0.066 Uiso 1 1 calc R
C32 C -0.30318(15) 0.6030(2) 0.2883(2) 0.0494(10) Uani 1 1 d .
H32 H -0.3390 0.6309 0.2610 0.059 Uiso 1 1 calc R
C33 C -0.30304(14) 0.53361(19) 0.32860(18) 0.0317(8) Uani 1 1 d .
C34 C -0.25009(13) 0.49188(19) 0.36717(16) 0.0283(8) Uani 1 1 d .
H34 H -0.2501 0.4448 0.3933 0.034 Uiso 1 1 calc R
C35 C -0.14027(15) 0.4680(2) 0.40480(19) 0.0350(9) Uani 1 1 d .
N1 N 0.01822(12) 0.39880(15) 0.44993(16) 0.0329(7) Uani 1 1 d .
N2 N 0.06605(13) 0.30001(16) 0.42545(18) 0.0401(8) Uani 1 1 d .
N3 N 0.32836(13) 0.40306(19) 0.35342(16) 0.0426(8) Uani 1 1 d .
N4 N 0.42270(12) 0.43358(16) 0.43060(16) 0.0362(7) Uani 1 1 d .
N5 N 0.02115(11) 0.57086(16) 0.42360(15) 0.0346(7) Uani 1 1 d .
N6 N 0.06064(11) 0.60863(18) 0.34423(15) 0.0360(7) Uani 1 1 d .
N7 N 0.38298(11) 0.69171(15) 0.47694(15) 0.0312(7) Uani 1 1 d .
N8 N 0.44835(11) 0.60273(16) 0.47594(15) 0.0325(7) Uani 1 1 d .
O1 O -0.09109(9) 0.50366(13) 0.41273(11) 0.0362(5) Uani 1 1 d .
O2 O -0.14416(10) 0.39852(15) 0.42114(16) 0.0665(8) Uani 1 1 d .
O3 O -0.14608(10) 0.62059(14) 0.32904(14) 0.0478(7) Uani 1 1 d .
H3 H -0.1177 0.5903 0.3528 0.072 Uiso 1 1 calc R
O4 O -0.37476(11) 0.54077(16) 0.39472(15) 0.0740(9) Uani 1 1 d .
O5 O -0.41887(10) 0.52590(17) 0.25551(14) 0.0766(9) Uani 1 1 d .
O6 O -0.36642(11) 0.41591(15) 0.34039(17) 0.0762(9) Uani 1 1 d .
O7 O 0.51343(9) 0.51843(13) 0.39809(11) 0.0447(7) Uani 1 1 d .
H7B H 0.5449 0.5468 0.4107 0.067 Uiso 1 1 d R
H7D H 0.4831 0.5430 0.3638 0.067 Uiso 1 1 d R
O8 O 0.0000 0.8456(2) 0.2500 0.0778(13) Uani 1 2 d S
H8D H 0.0321 0.8528 0.2447 0.093 Uiso 0.50 1 d PR
H8A H -0.0297 0.8660 0.2109 0.117 Uiso 0.50 1 d PR
O9 O 0.0000 0.15126(18) 0.2500 0.0597(11) Uani 1 2 d S
H9A H 0.0000 0.1080 0.2735 0.090 Uiso 0.50 1 d PR
H9C H 0.0313 0.1531 0.2421 0.090 Uiso 0.50 1 d PR
S3 S -0.37099(4) 0.50037(6) 0.32942(5) 0.0405(2) 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'
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
N1 Ni1 N1 180.0 . 5_566
N1 Ni1 N5 88.69(10) . .
N1 Ni1 N5 91.31(10) 5_566 .
N1 Ni1 N5 91.31(10) . 5_566
N1 Ni1 N5 88.69(10) 5_566 5_566
N5 Ni1 N5 180.00(13) . 5_566
N1 Ni1 O1 92.10(9) . .
N1 Ni1 O1 87.90(9) 5_566 .
N5 Ni1 O1 87.01(9) . .
N5 Ni1 O1 92.99(9) 5_566 .
N1 Ni1 O1 87.90(9) . 5_566
N1 Ni1 O1 92.10(9) 5_566 5_566
N5 Ni1 O1 92.99(9) . 5_566
N5 Ni1 O1 87.01(9) 5_566 5_566
O1 Ni1 O1 180.0 . 5_566
N8 Ni2 N8 180.000(1) 5_666 .
N8 Ni2 N4 89.98(10) 5_666 5_666
N8 Ni2 N4 90.02(10) . 5_666
N8 Ni2 N4 90.02(10) 5_666 .
N8 Ni2 N4 89.98(10) . .
N4 Ni2 N4 180.00(12) 5_666 .
N8 Ni2 O7 89.60(9) 5_666 .
N8 Ni2 O7 90.40(9) . .
N4 Ni2 O7 91.65(9) 5_666 .
N4 Ni2 O7 88.35(9) . .
N8 Ni2 O7 90.40(9) 5_666 5_666
N8 Ni2 O7 89.60(9) . 5_666
N4 Ni2 O7 88.35(9) 5_666 5_666
N4 Ni2 O7 91.65(9) . 5_666
O7 Ni2 O7 180.000(1) . 5_666
C2 C1 N5 110.8(3) . .
C2 C1 H1 124.6 . .
N5 C1 H1 124.6 . .
C1 C2 N6 105.9(3) . .
C1 C2 H2 127.1 . .
N6 C2 H2 127.1 . .
N5 C3 N6 112.2(3) . .
N5 C3 H3A 123.9 . .
N6 C3 H3A 123.9 . .
N6 C4 C5 111.4(3) . .
N6 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N6 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C6 C5 C10 118.9(3) . .
C6 C5 C4 121.1(3) . .
C10 C5 C4 120.0(3) . .
C5 C6 C7 120.7(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 120.3(3) . .
C8 C7 H7A 119.9 . .
C6 C7 H7A 119.8 . .
C7 C8 C9 118.7(3) . .
C7 C8 C11 120.9(3) . .
C9 C8 C11 120.4(3) . .
C10 C9 C8 120.6(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C5 120.7(3) . .
C9 C10 H10 119.7 . .
C5 C10 H10 119.7 . .
N7 C11 C8 111.2(3) . .
N7 C11 H11A 109.4 . .
C8 C11 H11A 109.4 . .
N7 C11 H11B 109.4 . .
C8 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C13 C12 N7 106.8(3) . .
C13 C12 H12 126.6 . .
N7 C12 H12 126.6 . .
C12 C13 N8 109.6(3) . .
C12 C13 H13 125.2 . .
N8 C13 H13 125.2 . .
N8 C14 N7 112.6(3) . .
N8 C14 H14 123.7 . .
N7 C14 H14 123.7 . .
C16 C15 N1 109.6(3) . .
C16 C15 H15 125.2 . .
N1 C15 H15 125.2 . .
N2 C16 C15 106.3(3) . .
N2 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
N1 C17 N2 112.8(3) . .
N1 C17 H17 123.6 . .
N2 C17 H17 123.6 . .
N2 C18 C19 111.0(3) . .
N2 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
N2 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C24 C19 C20 118.3(4) . .
C24 C19 C18 120.4(4) . .
C20 C19 C18 121.3(4) . .
C19 C20 C21 121.2(4) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C22 C21 C20 119.9(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 119.1(3) . .
C23 C22 C25 118.8(3) . .
C21 C22 C25 122.1(3) . .
C22 C23 C24 120.9(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C19 C24 C23 120.7(4) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N3 C25 C22 113.4(3) . .
N3 C25 H25A 108.9 . .
C22 C25 H25A 108.9 . .
N3 C25 H25B 108.9 . .
C22 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
N4 C26 N3 112.2(3) . .
N4 C26 H26 123.9 . .
N3 C26 H26 123.9 . .
C28 C27 N4 109.9(3) . .
C28 C27 H27 125.0 . .
N4 C27 H27 125.0 . .
C27 C28 N3 106.5(3) . .
C27 C28 H28 126.8 . .
N3 C28 H28 126.8 . .
C30 C29 C34 118.5(3) . .
C30 C29 C35 121.4(3) . .
C34 C29 C35 119.9(3) . .
O3 C30 C31 118.2(3) . .
O3 C30 C29 121.6(3) . .
C31 C30 C29 120.1(3) . .
C32 C31 C30 120.2(3) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 120.5(3) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 119.2(3) . .
C34 C33 S3 121.2(2) . .
C32 C33 S3 119.6(3) . .
C33 C34 C29 121.3(3) . .
C33 C34 H34 119.3 . .
C29 C34 H34 119.3 . .
O2 C35 O1 125.6(3) . .
O2 C35 C29 119.8(3) . .
O1 C35 C29 114.5(3) . .
C17 N1 C15 104.7(3) . .
C17 N1 Ni1 128.5(2) . .
C15 N1 Ni1 126.3(2) . .
C17 N2 C16 106.6(3) . .
C17 N2 C18 125.2(3) . .
C16 N2 C18 127.5(3) . .
C26 N3 C28 106.8(3) . .
C26 N3 C25 125.9(3) . .
C28 N3 C25 127.3(3) . .
C26 N4 C27 104.6(3) . .
C26 N4 Ni2 127.1(3) . .
C27 N4 Ni2 128.3(2) . .
C3 N5 C1 104.2(3) . .
C3 N5 Ni1 126.8(2) . .
C1 N5 Ni1 128.8(2) . .
C3 N6 C2 106.9(3) . .
C3 N6 C4 126.5(3) . .
C2 N6 C4 126.3(3) . .
C14 N7 C12 106.4(3) . .
C14 N7 C11 126.3(3) . .
C12 N7 C11 127.1(3) . .
C14 N8 C13 104.6(3) . .
C14 N8 Ni2 126.9(2) . .
C13 N8 Ni2 128.4(2) . .
C35 O1 Ni1 133.7(2) . .
C30 O3 H3 109.5 . .
Ni2 O7 H7B 108.5 . .
Ni2 O7 H7D 109.1 . .
H7B O7 H7D 109.5 . .
H8D O8 H8A 109.5 . .
H9A O9 H9C 109.5 . .
O6 S3 O5 114.42(17) . .
O6 S3 O4 111.68(17) . .
O5 S3 O4 110.87(17) . .
O6 S3 C33 107.31(15) . .
O5 S3 C33 105.86(15) . .
O4 S3 C33 106.11(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.083(3) .
Ni1 N1 2.083(3) 5_566
Ni1 N5 2.105(3) .
Ni1 N5 2.105(3) 5_566
Ni1 O1 2.1252(19) .
Ni1 O1 2.1252(19) 5_566
Ni2 N8 2.068(3) 5_666
Ni2 N8 2.068(3) .
Ni2 N4 2.096(3) 5_666
Ni2 N4 2.096(3) .
Ni2 O7 2.1174(19) .
Ni2 O7 2.1174(19) 5_666
C1 C2 1.350(4) .
C1 N5 1.371(4) .
C1 H1 0.9300 .
C2 N6 1.366(4) .
C2 H2 0.9300 .
C3 N5 1.323(4) .
C3 N6 1.341(4) .
C3 H3A 0.9300 .
C4 N6 1.472(4) .
C4 C5 1.510(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.365(4) .
C5 C10 1.379(4) .
C6 C7 1.391(4) .
C6 H6 0.9300 .
C7 C8 1.377(4) .
C7 H7A 0.9297 .
C8 C9 1.380(4) .
C8 C11 1.515(4) .
C9 C10 1.378(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N7 1.464(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.352(4) .
C12 N7 1.352(4) .
C12 H12 0.9300 .
C13 N8 1.366(4) .
C13 H13 0.9300 .
C14 N8 1.313(3) .
C14 N7 1.334(4) .
C14 H14 0.9300 .
C15 C16 1.357(4) .
C15 N1 1.367(4) .
C15 H15 0.9300 .
C16 N2 1.357(4) .
C16 H16 0.9300 .
C17 N1 1.308(4) .
C17 N2 1.328(4) .
C17 H17 0.9300 .
C18 N2 1.477(4) .
C18 C19 1.511(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C24 1.369(4) .
C19 C20 1.383(5) .
C20 C21 1.385(4) .
C20 H20 0.9300 .
C21 C22 1.373(4) .
C21 H21 0.9300 .
C22 C23 1.372(4) .
C22 C25 1.509(4) .
C23 C24 1.383(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 N3 1.465(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N4 1.316(4) .
C26 N3 1.329(4) .
C26 H26 0.9300 .
C27 C28 1.347(4) .
C27 N4 1.366(4) .
C27 H27 0.9300 .
C28 N3 1.356(4) .
C28 H28 0.9300 .
C29 C30 1.395(4) .
C29 C34 1.396(4) .
C29 C35 1.507(4) .
C30 O3 1.359(3) .
C30 C31 1.386(4) .
C31 C32 1.374(4) .
C31 H31 0.9300 .
C32 C33 1.389(4) .
C32 H32 0.9300 .
C33 C34 1.374(4) .
C33 S3 1.773(3) .
C34 H34 0.9300 .
C35 O2 1.217(3) .
C35 O1 1.301(4) .
O3 H3 0.8200 .
O4 S3 1.447(2) .
O5 S3 1.442(2) .
O6 S3 1.426(2) .
O7 H7B 0.8501 .
O7 H7D 0.8499 .
O8 H8D 0.8501 .
O8 H8A 0.8499 .
O9 H9A 0.8501 .
O9 H9C 0.8499 .
