#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:40:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179930 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022537.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_7022537
loop_
_publ_author_name
'Gong, Yun'
'Jiang, Peng-Gang'
'Wang, Ying-Xia'
'Wu, Tao'
'Lin, Jian-Hua'
_publ_section_title
;
 Metal-organic frameworks based on
 1,3,5-triazine-2,4,6-triyltrithio-triacetate: structures, topologies,
 photoluminescence and photocatalytic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7196
_journal_page_last               7203
_journal_paper_doi               10.1039/c3dt00054k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C108 H134 N24 Ni6 O43 S12'
_chemical_formula_weight         3193.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 125.962(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.068(3)
_cell_length_b                   13.5170(12)
_cell_length_c                   20.8591(18)
_cell_measurement_reflns_used    6274
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4825
_cell_measurement_theta_min      2.487
_cell_volume                     7090.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0376
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17440
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.699
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0537
_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)+(0.0608P)²+38.5853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4704
_reflns_number_total             6233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00054k.txt
_cod_data_source_block           111203g
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7022537
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.08688(6) 0.2500 0.0335(2) Uani 1 2 d S . .
Ni2 Ni 0.27480(2) 0.41331(4) 0.14005(3) 0.03210(18) Uani 1 1 d . . .
N1 N 0.45881(17) 0.3544(3) -0.0803(2) 0.0409(10) Uani 1 1 d . . .
N2 N 0.41769(16) 0.3000(3) -0.0195(2) 0.0376(9) Uani 1 1 d . . .
N3 N 0.40988(16) 0.4690(3) -0.0592(2) 0.0377(9) Uani 1 1 d . . .
N4 N 0.5000 0.2417(4) 0.2500 0.0314(12) Uani 1 2 d S . .
N5 N 0.5000 0.9322(4) 0.2500 0.0531(18) Uani 1 2 d S . .
N6 N 0.28075(15) 0.5661(3) 0.1303(2) 0.0358(9) Uani 1 1 d . . .
N7 N 0.26069(15) 0.9332(3) 0.3018(2) 0.0350(9) Uani 1 1 d . . .
O1 O 0.46597(14) 0.0849(2) 0.1294(2) 0.0406(8) Uani 1 1 d . . .
O2 O 0.53510(16) 0.1127(4) 0.1265(2) 0.0728(14) Uani 1 1 d . . .
O3 O 0.31120(14) 0.3840(3) 0.0833(2) 0.0442(8) Uani 1 1 d . . .
O4 O 0.3178(2) 0.2183(3) 0.0883(3) 0.0795(16) Uani 1 1 d . . .
O5 O 0.33989(16) 0.7210(3) -0.1990(2) 0.0644(12) Uani 1 1 d . . .
O6 O 0.34932(13) 0.5889(2) -0.25405(19) 0.0398(8) Uani 1 1 d . . .
O7 O 0.42304(14) 0.0836(2) 0.2210(2) 0.0471(9) Uani 1 1 d . . .
H7D H 0.4211 0.1379 0.2397 0.057 Uiso 1 1 d R . .
H7E H 0.4252 0.0391 0.2515 0.057 Uiso 1 1 d R . .
O8 O 0.26386(14) 0.2614(2) 0.1463(2) 0.0421(8) Uani 1 1 d . . .
H8B H 0.2843 0.2456 0.1949 0.051 Uiso 1 1 d R . .
H8C H 0.2756 0.2321 0.1234 0.051 Uiso 1 1 d R . .
O9 O 0.20216(14) 0.4145(3) 0.0292(2) 0.0462(9) Uani 1 1 d . . .
H9E H 0.1973 0.3728 -0.0051 0.055 Uiso 1 1 d R . .
H9F H 0.1778 0.4579 0.0057 0.055 Uiso 1 1 d R . .
O10 O 0.1222(2) 0.4483(5) 0.4480(4) 0.0842(15) Uani 0.75 1 d P . .
H10C H 0.0967 0.4893 0.4228 0.101 Uiso 0.75 1 d PR . .
H10D H 0.1220 0.4243 0.4856 0.101 Uiso 0.75 1 d PR . .
O11 O 0.1141(2) 0.3679(5) 0.5876(4) 0.0842(15) Uani 0.75 1 d P . .
H11C H 0.0893 0.3819 0.5921 0.101 Uiso 0.75 1 d PR . .
H11D H 0.1325 0.3214 0.6199 0.101 Uiso 0.75 1 d PR . .
O12 O 0.0973(7) 0.2858(15) 0.4667(11) 0.080(6) Uani 0.25 1 d P . .
H12C H 0.1042 0.3369 0.4503 0.096 Uiso 0.25 1 d PR . .
H12D H 0.1007 0.3014 0.5089 0.096 Uiso 0.25 1 d PR . .
S1 S 0.46915(6) 0.16731(10) -0.04661(8) 0.0444(3) Uani 1 1 d . . .
S2 S 0.45928(5) 0.53462(11) -0.12101(8) 0.0469(3) Uani 1 1 d . . .
S3 S 0.36438(5) 0.42479(10) 0.00982(8) 0.0430(3) Uani 1 1 d . . .
C1 C 0.44593(18) 0.2862(4) -0.0483(3) 0.0347(11) Uani 1 1 d . . .
C2 C 0.40056(19) 0.3934(4) -0.0272(3) 0.0371(11) Uani 1 1 d . . .
C3 C 0.43957(18) 0.4454(4) -0.0834(3) 0.0378(11) Uani 1 1 d . . .
C4 C 0.4872(2) 0.1000(3) 0.0946(3) 0.0383(11) Uani 1 1 d . . .
C5 C 0.4488(2) 0.0969(4) 0.0044(3) 0.0425(12) Uani 1 1 d . . .
H5A H 0.4145 0.1214 -0.0113 0.051 Uiso 1 1 calc R . .
H5B H 0.4440 0.0285 -0.0126 0.051 Uiso 1 1 calc R . .
C6 C 0.3244(2) 0.3034(4) 0.0701(3) 0.0462(13) Uani 1 1 d . . .
C7 C 0.3526(2) 0.3026(4) 0.0306(3) 0.0453(13) Uani 1 1 d . . .
H7A H 0.3313 0.2657 -0.0186 0.054 Uiso 1 1 calc R . .
H7B H 0.3863 0.2686 0.0647 0.054 Uiso 1 1 calc R . .
C8 C 0.3660(2) 0.6500(4) -0.1995(3) 0.0408(12) Uani 1 1 d . . .
C9 C 0.4237(2) 0.6417(4) -0.1262(3) 0.0463(13) Uani 1 1 d . . .
H9A H 0.4238 0.6428 -0.0796 0.056 Uiso 1 1 calc R . .
H9B H 0.4428 0.6998 -0.1240 0.056 Uiso 1 1 calc R . .
C10 C 0.4573(2) 0.2938(4) 0.2295(3) 0.0445(12) Uani 1 1 d . . .
H10 H 0.4270 0.2596 0.2160 0.053 Uiso 1 1 calc R . .
C11 C 0.4555(3) 0.3953(4) 0.2272(4) 0.0587(16) Uani 1 1 d . . .
H11 H 0.4241 0.4278 0.2102 0.070 Uiso 1 1 calc R . .
C12 C 0.5000 0.4493(5) 0.2500 0.067(3) Uani 1 2 d S . .
C13 C 0.5164(4) 0.8810(4) 0.2133(4) 0.079(2) Uani 1 1 d . . .
H13 H 0.5159 0.9140 0.1738 0.095 Uiso 1 1 calc R A 1
C14 C 0.5341(6) 0.7834(8) 0.2282(7) 0.045(3) Uani 0.50 1 d P . 1
H14 H 0.5523 0.7573 0.2092 0.054 Uiso 0.50 1 calc PR . 1
C14' C 0.4986(7) 0.7770(9) 0.1943(9) 0.057(3) Uani 0.50 1 d P . 2
H14' H 0.4765 0.7487 0.1442 0.068 Uiso 0.50 1 d PR . 2
C15 C 0.5231(4) 0.7267(6) 0.2729(6) 0.045(3) Uani 0.50 1 d P . .
C16 C 0.4820(4) 0.5599(8) 0.2303(7) 0.048(3) Uani 0.50 1 d P . .
H16A H 0.4661 0.5739 0.1750 0.058 Uiso 0.50 1 d PR . .
H16B H 0.4564 0.5749 0.2413 0.058 Uiso 0.50 1 d PR . .
C17 C 0.5331(5) 0.6168(8) 0.2846(8) 0.058(3) Uani 0.50 1 d P . .
H17A H 0.5486 0.6001 0.3393 0.070 Uiso 0.50 1 d PR . .
H17B H 0.5584 0.5985 0.2737 0.070 Uiso 0.50 1 d PR . .
C18 C 0.3204(2) 0.6058(4) 0.1308(3) 0.0462(13) Uani 1 1 d . . .
H18 H 0.3477 0.5647 0.1409 0.055 Uiso 1 1 calc R . .
C19 C 0.3226(2) 0.7051(4) 0.1171(3) 0.0489(13) Uani 1 1 d . . .
H19 H 0.3512 0.7293 0.1187 0.059 Uiso 1 1 calc R . .
C20 C 0.2824(2) 0.7689(4) 0.1009(3) 0.0394(12) Uani 1 1 d . . .
C21 C 0.2421(2) 0.7282(4) 0.1019(3) 0.0411(12) Uani 1 1 d . . .
H21 H 0.2147 0.7681 0.0931 0.049 Uiso 1 1 calc R . .
C22 C 0.2421(2) 0.6282(4) 0.1158(3) 0.0403(12) Uani 1 1 d . . .
H22 H 0.2141 0.6026 0.1152 0.048 Uiso 1 1 calc R . .
C28 C 0.2389(2) 0.9911(4) 0.2380(3) 0.0431(12) Uani 1 1 d . . .
H28 H 0.2097 1.0296 0.2238 0.052 Uiso 1 1 calc R . .
C29 C 0.2573(2) 0.9966(4) 0.1919(3) 0.0439(12) Uani 1 1 d . . .
H29 H 0.2409 1.0384 0.1482 0.053 Uiso 1 1 calc R . .
C25 C 0.30044(19) 0.9398(4) 0.2109(3) 0.0367(11) Uani 1 1 d . . .
C26 C 0.32299(19) 0.8809(4) 0.2769(3) 0.0410(12) Uani 1 1 d . . .
H26 H 0.3522 0.8416 0.2923 0.049 Uiso 1 1 calc R . .
C27 C 0.30286(19) 0.8797(4) 0.3202(3) 0.0410(12) Uani 1 1 d . . .
H27 H 0.3193 0.8395 0.3649 0.049 Uiso 1 1 calc R . .
C23 C 0.2830(2) 0.8767(4) 0.0838(3) 0.0470(13) Uani 1 1 d . . .
H23A H 0.2470 0.9024 0.0546 0.056 Uiso 1 1 calc R . .
H23B H 0.2950 0.8832 0.0502 0.056 Uiso 1 1 calc R . .
C24 C 0.3190(2) 0.9392(4) 0.1585(3) 0.0442(12) Uani 1 1 d . . .
H24A H 0.3549 0.9132 0.1881 0.053 Uiso 1 1 calc R . .
H24B H 0.3198 1.0065 0.1432 0.053 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
O1 Ni1 O1 178.54(18) . 2_655
O1 Ni1 N5 89.27(9) . 1_545
O1 Ni1 N5 89.27(9) 2_655 1_545
O1 Ni1 N4 90.73(9) . .
O1 Ni1 N4 90.73(9) 2_655 .
N5 Ni1 N4 180.000(1) 1_545 .
O1 Ni1 O7 91.87(14) . 2_655
O1 Ni1 O7 88.10(14) 2_655 2_655
N5 Ni1 O7 88.79(9) 1_545 2_655
N4 Ni1 O7 91.21(9) . 2_655
O1 Ni1 O7 88.10(14) . .
O1 Ni1 O7 91.87(14) 2_655 .
N5 Ni1 O7 88.79(9) 1_545 .
N4 Ni1 O7 91.21(9) . .
O7 Ni1 O7 177.59(19) 2_655 .
O6 Ni2 O9 175.96(14) 6_566 .
O6 Ni2 N7 91.35(14) 6_566 4_545
O9 Ni2 N7 92.69(15) . 4_545
O6 Ni2 N6 90.62(14) 6_566 .
O9 Ni2 N6 89.12(14) . .
N7 Ni2 N6 92.08(16) 4_545 .
O6 Ni2 O8 92.30(13) 6_566 .
O9 Ni2 O8 88.10(14) . .
N7 Ni2 O8 85.96(14) 4_545 .
N6 Ni2 O8 176.52(15) . .
O6 Ni2 O3 87.92(14) 6_566 .
O9 Ni2 O3 88.06(14) . .
N7 Ni2 O3 176.48(15) 4_545 .
N6 Ni2 O3 91.37(15) . .
O8 Ni2 O3 90.63(14) . .
C1 N1 C3 113.5(4) . .
C1 N2 C2 113.4(4) . .
C3 N3 C2 114.0(4) . .
C10 N4 C10 116.1(6) 2_655 .
C10 N4 Ni1 121.9(3) 2_655 .
C10 N4 Ni1 121.9(3) . .
C13 N5 C13 117.6(7) . 2_655
C13 N5 Ni1 121.2(3) . 1_565
C13 N5 Ni1 121.2(3) 2_655 1_565
C18 N6 C22 116.5(4) . .
C18 N6 Ni2 121.9(3) . .
C22 N6 Ni2 121.3(3) . .
C28 N7 C27 116.1(4) . .
C28 N7 Ni2 121.6(3) . 4
C27 N7 Ni2 121.8(3) . 4
C4 O1 Ni1 129.3(3) . .
C6 O3 Ni2 129.9(3) . .
C8 O6 Ni2 126.4(3) . 6_565
Ni1 O7 H7D 103.1 . .
Ni1 O7 H7E 103.0 . .
H7D O7 H7E 105.2 . .
Ni2 O8 H8B 106.6 . .
Ni2 O8 H8C 106.5 . .
H8B O8 H8C 106.6 . .
Ni2 O9 H9E 118.2 . .
Ni2 O9 H9F 131.7 . .
H9E O9 H9F 108.3 . .
H10C O10 H10D 108.2 . .
H11C O11 H11D 108.0 . .
H12C O12 H12D 107.9 . .
C1 S1 C5 102.3(2) . .
C3 S2 C9 102.7(3) . .
C2 S3 C7 99.1(2) . .
N1 C1 N2 126.8(5) . .
N1 C1 S1 113.8(4) . .
N2 C1 S1 119.4(4) . .
N2 C2 N3 126.1(5) . .
N2 C2 S3 119.2(4) . .
N3 C2 S3 114.6(4) . .
N3 C3 N1 126.1(5) . .
N3 C3 S2 120.9(4) . .
N1 C3 S2 112.9(4) . .
O2 C4 O1 126.1(5) . .
O2 C4 C5 119.5(5) . .
O1 C4 C5 114.3(4) . .
C4 C5 S1 115.0(4) . .
C4 C5 H5A 108.5 . .
S1 C5 H5A 108.5 . .
C4 C5 H5B 108.5 . .
S1 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
O3 C6 O4 126.5(5) . .
O3 C6 C7 119.6(5) . .
O4 C6 C7 113.8(5) . .
C6 C7 S3 112.9(4) . .
C6 C7 H7A 109.0 . .
S3 C7 H7A 109.0 . .
C6 C7 H7B 109.0 . .
S3 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
O6 C8 O5 125.9(5) . .
O6 C8 C9 118.7(5) . .
O5 C8 C9 115.4(5) . .
C8 C9 S2 116.1(4) . .
C8 C9 H9A 108.3 . .
S2 C9 H9A 108.3 . .
C8 C9 H9B 108.3 . .
S2 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
N4 C10 C11 123.5(5) . .
N4 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C10 C11 C12 120.4(6) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C11 116.0(7) . 2_655
C11 C12 C16 136.8(6) . 2_655
C11 C12 C16 106.5(5) 2_655 2_655
C11 C12 C16 106.5(5) . .
C11 C12 C16 136.8(6) 2_655 .
C16 C12 C16 34.2(7) 2_655 .
N5 C13 C14 126.7(7) . .
N5 C13 C14' 116.0(8) . .
C14 C13 C14' 36.4(6) . .
N5 C13 H13 116.7 . .
C14 C13 H13 116.7 . .
C14' C13 H13 114.1 . .
C13 C14 C15 116.7(11) . .
C13 C14 C15 97.6(9) . 2_655
C15 C14 C15 37.1(8) . 2_655
C13 C14 H14 121.7 . .
C15 C14 H14 121.7 . .
C15 C14 H14 129.3 2_655 .
C15 C14' C13 123.1(10) 2_655 .
C15 C14' C15 47.4(9) 2_655 .
C13 C14' C15 105.4(11) . .
C15 C14' H14' 95.8 2_655 .
C13 C14' H14' 127.3 . .
C15 C14' H14' 127.3 . .
C15 C15 C14' 71.5(12) 2_655 2_655
C15 C15 C14 96.9(12) 2_655 .
C14' C15 C14 116.2(8) 2_655 .
C15 C15 C14' 61.0(10) 2_655 .
C14' C15 C14' 103.6(11) 2_655 .
C14 C15 C14' 35.9(7) . .
C15 C15 C17 99.8(6) 2_655 .
C14' C15 C17 121.0(11) 2_655 .
C14 C15 C17 122.7(11) . .
C14' C15 C17 123.0(10) . .
C15 C15 C14 46.1(9) 2_655 2_655
C14' C15 C14 25.5(7) 2_655 2_655
C14 C15 C14 111.2(10) . 2_655
C14' C15 C14 86.2(7) . 2_655
C17 C15 C14 119.7(9) . 2_655
C17 C16 C16 116.3(11) 2_655 2_655
C17 C16 C17 85.7(15) 2_655 .
C16 C16 C17 30.6(5) 2_655 .
C17 C16 C12 170.5(14) 2_655 .
C16 C16 C12 72.9(4) 2_655 .
C17 C16 C12 103.5(7) . .
C17 C16 H16A 66.8 2_655 .
C16 C16 H16A 124.4 2_655 .
C17 C16 H16A 111.6 . .
C12 C16 H16A 110.7 . .
C17 C16 H16B 63.1 2_655 .
C16 C16 H16B 121.6 2_655 .
C17 C16 H16B 111.3 . .
C12 C16 H16B 110.7 . .
H16A C16 H16B 108.9 . .
C16 C17 C15 143.8(16) 2_655 .
C16 C17 C16 33.1(10) 2_655 .
C15 C17 C16 110.8(9) . .
C16 C17 C17 63.7(11) 2_655 2_655
C15 C17 C17 80.2(6) . 2_655
C16 C17 C17 30.6(5) . 2_655
C16 C17 H17A 90.3 2_655 .
C15 C17 H17A 109.4 . .
C16 C17 H17A 109.8 . .
C17 C17 H17A 121.3 2_655 .
C16 C17 H17B 91.9 2_655 .
C15 C17 H17B 109.3 . .
C16 C17 H17B 109.6 . .
C17 C17 H17B 123.5 2_655 .
H17A C17 H17B 107.9 . .
N6 C18 C19 123.1(5) . .
N6 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C18 C19 C20 120.5(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 116.3(5) . .
C21 C20 C23 122.0(5) . .
C19 C20 C23 121.6(5) . .
C20 C21 C22 120.3(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
N6 C22 C21 123.2(5) . .
N6 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
N7 C28 C29 123.4(5) . .
N7 C28 H28 118.3 . .
C29 C28 H28 118.3 . .
C28 C29 C25 119.9(5) . .
C28 C29 H29 120.0 . .
C25 C29 H29 120.0 . .
C26 C25 C29 116.4(5) . .
C26 C25 C24 122.5(5) . .
C29 C25 C24 120.9(5) . .
C27 C26 C25 120.5(5) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N7 C27 C26 123.6(5) . .
N7 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
C20 C23 C24 113.3(4) . .
C20 C23 H23A 108.9 . .
C24 C23 H23A 108.9 . .
C20 C23 H23B 108.9 . .
C24 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C25 C24 C23 112.3(4) . .
C25 C24 H24A 109.1 . .
C23 C24 H24A 109.1 . .
C25 C24 H24B 109.1 . .
C23 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.078(3) .
Ni1 O1 2.078(3) 2_655
Ni1 N5 2.091(5) 1_545
Ni1 N4 2.093(5) .
Ni1 O7 2.094(4) 2_655
Ni1 O7 2.094(4) .
Ni2 O6 2.058(3) 6_566
Ni2 O9 2.077(3) .
Ni2 N7 2.081(4) 4_545
Ni2 N6 2.094(4) .
Ni2 O8 2.097(3) .
Ni2 O3 2.100(3) .
N1 C1 1.331(6) .
N1 C3 1.352(6) .
N2 C1 1.336(6) .
N2 C2 1.342(6) .
N3 C3 1.324(6) .
N3 C2 1.343(6) .
N4 C10 1.331(6) 2_655
N4 C10 1.331(6) .
N5 C13 1.334(6) .
N5 C13 1.334(6) 2_655
N5 Ni1 2.091(5) 1_565
N6 C18 1.338(6) .
N6 C22 1.345(6) .
N7 C28 1.336(6) .
N7 C27 1.340(6) .
N7 Ni2 2.081(4) 4
O1 C4 1.253(6) .
O2 C4 1.234(6) .
O3 C6 1.250(6) .
O4 C6 1.265(7) .
O5 C8 1.262(6) .
O6 C8 1.246(6) .
O6 Ni2 2.058(3) 6_565
O7 H7D 0.8500 .
O7 H7E 0.8499 .
O8 H8B 0.8501 .
O8 H8C 0.8502 .
O9 H9E 0.8499 .
O9 H9F 0.8500 .
O10 H10C 0.8500 .
O10 H10D 0.8503 .
O11 H11C 0.8500 .
O11 H11D 0.8499 .
O12 H12C 0.8499 .
O12 H12D 0.8499 .
S1 C1 1.753(5) .
S1 C5 1.798(5) .
S2 C3 1.735(5) .
S2 C9 1.786(6) .
S3 C2 1.750(5) .
S3 C7 1.799(5) .
C4 C5 1.525(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.516(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.530(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.372(7) .
C10 H10 0.9300 .
C11 C12 1.377(8) .
C11 H11 0.9300 .
C12 C11 1.377(8) 2_655
C12 C16 1.564(12) 2_655
C12 C16 1.564(12) .
C13 C14 1.393(13) .
C13 C14' 1.478(15) .
C13 H13 0.9300 .
C14 C15 1.395(16) .
C14 C15 1.924(17) 2_655
C14 H14 0.9300 .
C14' C15 1.388(17) 2_655
C14' C15 1.504(18) .
C14' H14' 0.9300 .
C15 C15 1.17(2) 2_655
C15 C14' 1.388(17) 2_655
C15 C17 1.508(14) .
C15 C14 1.924(17) 2_655
C16 C17 0.859(12) 2_655
C16 C16 0.92(2) 2_655
C16 C17 1.511(14) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C16 0.859(12) 2_655
C17 C17 1.68(2) 2_655
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.382(7) .
C18 H18 0.9300 .
C19 C20 1.387(8) .
C19 H19 0.9300 .
C20 C21 1.378(7) .
C20 C23 1.503(7) .
C21 C22 1.382(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C28 C29 1.381(7) .
C28 H28 0.9300 .
C29 C25 1.384(7) .
C29 H29 0.9300 .
C25 C26 1.374(7) .
C25 C24 1.506(7) .
C26 C27 1.367(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C23 C24 1.531(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
