#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107690.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_7107690
loop_
_publ_author_name
and
'Ryo Sekiya'
'Shin-ichi Nishikiori'
_publ_section_title
;
 Adsorption and separation of poly-aromatic hydrocarbons by a
 hydrogen-bonded coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              5022
_journal_paper_doi               10.1039/c2cc31586f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C14 H10 N4 Ni O4 S2), C16 H10'
_chemical_formula_sum            'C44 H30 N8 Ni2 O8 S4'
_chemical_formula_weight         1044.42
_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_date             2012-02-18T16:20:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.1770(10)
_cell_angle_beta                 97.7850(10)
_cell_angle_gamma                107.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1430(6)
_cell_length_b                   14.1170(8)
_cell_length_c                   14.3720(8)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.27
_cell_volume                     2101.9(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Rigaku Raxis Rapid'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12860
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0389
_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)+(0.0420P)²+0.9735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7541
_reflns_number_total             9093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31586f.txt
_cod_data_source_block           pyrene_inclusion
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core 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_database_code               7107690
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
C1 C 0.7824(2) 0.54459(16) 0.60848(16) 0.0124(4) Uani 1 1 d .
C2 C 1.2898(2) 0.57674(16) 0.60233(15) 0.0123(4) Uani 1 1 d .
C3 C 0.5409(2) 0.56918(16) 0.10047(15) 0.0124(4) Uani 1 1 d .
C4 C -0.0385(2) 0.42537(16) -0.10100(16) 0.0131(4) Uani 1 1 d .
C11 C 0.3796(2) 0.71148(17) -0.01424(17) 0.0166(5) Uani 1 1 d .
H11 H 0.4255 0.7164 0.0479 0.02 Uiso 1 1 calc R
C12 C 0.4012(2) 0.79732(18) -0.05375(17) 0.0182(5) Uani 1 1 d .
H12A H 0.4611 0.8595 -0.0196 0.022 Uiso 1 1 calc R
C13 C 0.3336(2) 0.79096(17) -0.14432(16) 0.0145(5) Uani 1 1 d .
C14 C 0.2501(2) 0.69850(17) -0.19259(16) 0.0159(5) Uani 1 1 d .
H14 H 0.204 0.6916 -0.2552 0.019 Uiso 1 1 calc R
C15 C 0.2347(2) 0.61587(17) -0.14813(16) 0.0158(5) Uani 1 1 d .
H15 H 0.1776 0.5524 -0.1819 0.019 Uiso 1 1 calc R
C16 C 0.3489(2) 0.88385(17) -0.18622(16) 0.0156(5) Uani 1 1 d .
C21 C 0.2859(2) 0.34287(18) 0.13434(18) 0.0194(5) Uani 1 1 d .
H21 H 0.373 0.3727 0.1307 0.023 Uiso 1 1 calc R
C22 C 0.2564(2) 0.27027(18) 0.18988(18) 0.0211(5) Uani 1 1 d .
H22 H 0.3222 0.2522 0.225 0.025 Uiso 1 1 calc R
C23 C 0.1293(2) 0.22392(17) 0.19380(16) 0.0157(5) Uani 1 1 d .
C24 C 0.0374(2) 0.25335(17) 0.14203(17) 0.0165(5) Uani 1 1 d .
H24 H -0.0506 0.2221 0.1419 0.02 Uiso 1 1 calc R
C25 C 0.0751(2) 0.32887(17) 0.09027(16) 0.0164(5) Uani 1 1 d .
H25 H 0.0111 0.3501 0.0568 0.02 Uiso 1 1 calc R
C26 C 0.0884(2) 0.14498(17) 0.25247(17) 0.0173(5) Uani 1 1 d .
C31 C 1.0584(2) 0.72995(17) 0.52508(16) 0.0146(5) Uani 1 1 d .
H31 H 1.101 0.7287 0.5866 0.017 Uiso 1 1 calc R
C32 C 1.0645(2) 0.82268(17) 0.50162(16) 0.0165(5) Uani 1 1 d .
H32 H 1.1114 0.8835 0.5456 0.02 Uiso 1 1 calc R
C33 C 1.0007(2) 0.82516(17) 0.41274(16) 0.0141(5) Uani 1 1 d .
C34 C 0.9319(2) 0.73425(17) 0.35145(17) 0.0172(5) Uani 1 1 d .
H34 H 0.8849 0.7334 0.2908 0.021 Uiso 1 1 calc R
C35 C 0.9329(2) 0.64544(17) 0.38008(17) 0.0168(5) Uani 1 1 d .
H35 H 0.887 0.5837 0.3372 0.02 Uiso 1 1 calc R
C36 C 1.0135(2) 0.92336(17) 0.38069(16) 0.0162(5) Uani 1 1 d .
C41 C 0.6345(2) 0.71580(17) 0.47797(16) 0.0152(5) Uani 1 1 d .
H41 H 0.6769 0.7209 0.5413 0.018 Uiso 1 1 calc R
C42 C 0.6633(2) 0.80067(17) 0.43661(16) 0.0153(5) Uani 1 1 d .
H42A H 0.7249 0.8621 0.4706 0.018 Uiso 1 1 calc R
C43 C 0.6004(2) 0.79415(17) 0.34456(16) 0.0136(5) Uani 1 1 d .
C44 C 0.5135(2) 0.70205(17) 0.29660(16) 0.0147(5) Uani 1 1 d .
H44 H 0.4696 0.6951 0.2333 0.018 Uiso 1 1 calc R
C45 C 0.4920(2) 0.62098(17) 0.34261(16) 0.0145(5) Uani 1 1 d .
H45 H 0.4335 0.558 0.3089 0.017 Uiso 1 1 calc R
C46 C 0.6223(2) 0.88513(17) 0.29954(16) 0.0148(5) Uani 1 1 d .
C101 C 0.6016(2) 0.97629(18) 0.66083(17) 0.0189(5) Uani 1 1 d .
H101 H 0.6505 0.9842 0.7226 0.023 Uiso 1 1 calc R
C102 C 0.5179(2) 0.88533(19) 0.61899(17) 0.0196(5) Uani 1 1 d .
H102 H 0.5098 0.8305 0.6516 0.024 Uiso 1 1 calc R
C103 C 0.4403(2) 0.86903(18) 0.52603(17) 0.0169(5) Uani 1 1 d .
C104 C 0.3543(2) 0.77498(18) 0.48036(17) 0.0185(5) Uani 1 1 d .
H104 H 0.3442 0.7192 0.5119 0.022 Uiso 1 1 calc R
C105 C 0.2833(2) 0.76173(19) 0.38982(18) 0.0207(5) Uani 1 1 d .
H105 H 0.2256 0.6971 0.3597 0.025 Uiso 1 1 calc R
C106 C 0.2963(2) 0.84259(18) 0.34292(17) 0.0194(5) Uani 1 1 d .
H106 H 0.2467 0.8328 0.281 0.023 Uiso 1 1 calc R
C107 C 0.6190(2) 1.06198(18) 0.61462(17) 0.0178(5) Uani 1 1 d .
C108 C 0.4553(2) 0.95188(17) 0.47802(17) 0.0153(5) Uani 1 1 d .
C201 C 0.8689(2) 0.86321(18) 0.07661(18) 0.0232(6) Uani 1 1 d .
H201 H 0.8391 0.8091 0.1089 0.028 Uiso 1 1 calc R
C202 C 1.0008(2) 0.89669(17) 0.06877(17) 0.0190(5) Uani 1 1 d .
C203 C 1.0879(3) 0.85095(19) 0.10572(17) 0.0231(6) Uani 1 1 d .
H203 H 1.0602 0.797 0.1386 0.028 Uiso 1 1 calc R
C204 C 1.2139(3) 0.8839(2) 0.09464(18) 0.0273(6) Uani 1 1 d .
H204 H 1.2717 0.8515 0.1192 0.033 Uiso 1 1 calc R
C205 C 1.2571(2) 0.9634(2) 0.04825(18) 0.0255(6) Uani 1 1 d .
H205 H 1.3444 0.9857 0.0422 0.031 Uiso 1 1 calc R
C206 C 1.1736(2) 1.01118(18) 0.01018(17) 0.0192(5) Uani 1 1 d .
C207 C 0.7865(2) 0.90695(19) 0.03917(18) 0.0234(6) Uani 1 1 d .
H207 H 0.6995 0.883 0.0456 0.028 Uiso 1 1 calc R
C208 C 1.0439(2) 0.97702(17) 0.01966(16) 0.0171(5) Uani 1 1 d .
N1 N 0.68047(18) 0.54416(14) 0.57679(13) 0.0148(4) Uani 1 1 d .
N2 N 1.18262(18) 0.56292(14) 0.57482(13) 0.0138(4) Uani 1 1 d .
N3 N 0.42993(18) 0.54172(14) 0.08298(13) 0.0143(4) Uani 1 1 d .
N4 N 0.07010(18) 0.44642(14) -0.07155(14) 0.0142(4) Uani 1 1 d .
N11 N 0.29672(17) 0.62139(14) -0.05961(13) 0.0144(4) Uani 1 1 d .
N21 N 0.19731(17) 0.37357(14) 0.08501(13) 0.0134(4) Uani 1 1 d .
N31 N 0.99545(17) 0.64150(14) 0.46551(13) 0.0132(4) Uani 1 1 d .
N41 N 0.54945(17) 0.62649(14) 0.43277(13) 0.0129(4) Uani 1 1 d .
O11 O 0.41899(16) 0.96695(12) -0.14225(12) 0.0201(4) Uani 1 1 d .
O12 O 0.28022(16) 0.86703(12) -0.27175(12) 0.0199(4) Uani 1 1 d .
H120 H 0.2906 0.9218 -0.291 0.03 Uiso 1 1 calc R
O21 O 0.18348(16) 0.14111(13) 0.31572(13) 0.0270(4) Uani 1 1 d .
H210 H 0.1571 0.093 0.3439 0.04 Uiso 1 1 calc R
O22 O -0.02140(15) 0.09108(12) 0.24218(12) 0.0213(4) Uani 1 1 d .
O31 O 1.09645(16) 1.00173(12) 0.42097(12) 0.0224(4) Uani 1 1 d .
O32 O 0.92979(15) 0.91513(12) 0.30369(12) 0.0204(4) Uani 1 1 d .
H320 H 0.939 0.9724 0.2899 0.031 Uiso 1 1 calc R
O41 O 0.69281(15) 0.96844(12) 0.34199(12) 0.0187(4) Uani 1 1 d .
O42 O 0.55712(16) 0.86721(12) 0.21161(12) 0.0208(4) Uani 1 1 d .
H420 H 0.5664 0.922 0.1924 0.031 Uiso 1 1 calc R
S1 S 0.92673(5) 0.54412(4) 0.65254(4) 0.01495(13) Uani 1 1 d .
S2 S 0.44386(5) 0.59891(4) 0.64059(4) 0.01391(12) Uani 1 1 d .
S3 S 0.69772(5) 0.60900(4) 0.12471(4) 0.01594(13) Uani 1 1 d .
S4 S 0.19276(5) 0.60358(4) 0.14044(4) 0.01496(13) Uani 1 1 d .
Ni1 Ni 0.5 0.5 0.5 0.01119(10) Uani 1 2 d S
Ni2 Ni 1 0.5 0.5 0.01079(10) Uani 1 2 d S
Ni3 Ni 0.24843(3) 0.49455(2) 0.00935(2) 0.01157(8) 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 0 '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 0.006 '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 C1 S1 179.4(2) . .
N2 C2 S2 178.7(2) . 1_655
N3 C3 S3 179.4(2) . .
N4 C4 S4 178.8(2) . 2_565
N11 C11 C12 123.1(2) . .
N11 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C13 118.8(2) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C14 C13 C12 118.8(2) . .
C14 C13 C16 121.3(2) . .
C12 C13 C16 119.9(2) . .
C13 C14 C15 118.8(2) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
N11 C15 C14 123.1(2) . .
N11 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
O11 C16 O12 124.8(2) . .
O11 C16 C13 121.7(2) . .
O12 C16 C13 113.51(19) . .
N21 C21 C22 123.3(2) . .
N21 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
C21 C22 C23 119.1(2) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 118.2(2) . .
C24 C23 C26 118.9(2) . .
C22 C23 C26 122.9(2) . .
C23 C24 C25 119.2(2) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
N21 C25 C24 123.3(2) . .
N21 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
O22 C26 O21 124.4(2) . .
O22 C26 C23 122.7(2) . .
O21 C26 C23 112.9(2) . .
N31 C31 C32 123.5(2) . .
N31 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C31 C32 C33 118.7(2) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C32 C33 C34 118.5(2) . .
C32 C33 C36 120.7(2) . .
C34 C33 C36 120.6(2) . .
C35 C34 C33 118.8(2) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
N31 C35 C34 123.5(2) . .
N31 C35 H35 118.3 . .
C34 C35 H35 118.3 . .
O31 C36 O32 124.2(2) . .
O31 C36 C33 122.6(2) . .
O32 C36 C33 113.14(19) . .
N41 C41 C42 123.2(2) . .
N41 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C41 C42 C43 118.7(2) . .
C41 C42 H42A 120.6 . .
C43 C42 H42A 120.6 . .
C42 C43 C44 118.7(2) . .
C42 C43 C46 120.6(2) . .
C44 C43 C46 120.7(2) . .
C45 C44 C43 118.8(2) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N41 C45 C44 123.4(2) . .
N41 C45 H45 118.3 . .
C44 C45 H45 118.3 . .
O41 C46 O42 124.0(2) . .
O41 C46 C43 122.2(2) . .
O42 C46 C43 113.76(19) . .
C102 C101 C107 121.8(2) . .
C102 C101 H101 119.1 . .
C107 C101 H101 119.1 . .
C101 C102 C103 121.6(2) . .
C101 C102 H102 119.2 . .
C103 C102 H102 119.2 . .
C104 C103 C108 119.0(2) . .
C104 C103 C102 122.8(2) . .
C108 C103 C102 118.2(2) . .
C105 C104 C103 121.1(2) . .
C105 C104 H104 119.5 . .
C103 C104 H104 119.5 . .
C104 C105 C106 120.2(2) . .
C104 C105 H105 119.9 . .
C106 C105 H105 119.9 . .
C105 C106 C107 120.9(2) . 2_676
C105 C106 H106 119.5 . .
C107 C106 H106 119.5 2_676 .
C106 C107 C108 119.1(2) 2_676 2_676
C106 C107 C101 122.9(2) 2_676 .
C108 C107 C101 118.0(2) 2_676 .
C103 C108 C107 119.6(2) . 2_676
C103 C108 C108 120.2(3) . 2_676
C107 C108 C108 120.2(3) 2_676 2_676
C207 C201 C202 121.2(2) . .
C207 C201 H201 119.4 . .
C202 C201 H201 119.4 . .
C203 C202 C208 119.0(2) . .
C203 C202 C201 122.1(2) . .
C208 C202 C201 118.8(2) . .
C204 C203 C202 120.4(2) . .
C204 C203 H203 119.8 . .
C202 C203 H203 119.8 . .
C203 C204 C205 120.9(2) . .
C203 C204 H204 119.6 . .
C205 C204 H204 119.6 . .
C204 C205 C206 120.7(2) . .
C204 C205 H205 119.7 . .
C206 C205 H205 119.7 . .
C205 C206 C208 119.0(2) . .
C205 C206 C207 122.7(2) . 2_775
C208 C206 C207 118.3(2) . 2_775
C201 C207 C206 121.7(2) . 2_775
C201 C207 H207 119.2 . .
C206 C207 H207 119.2 2_775 .
C206 C208 C202 120.1(2) . .
C206 C208 C208 120.3(3) . 2_775
C202 C208 C208 119.6(3) . 2_775
C1 N1 Ni1 161.96(18) . .
C2 N2 Ni2 161.80(18) . .
C3 N3 Ni3 161.45(18) . .
C4 N4 Ni3 166.49(19) . .
C15 N11 C11 117.4(2) . .
C15 N11 Ni3 120.06(15) . .
C11 N11 Ni3 122.25(15) . .
C25 N21 C21 117.0(2) . .
C25 N21 Ni3 120.97(15) . .
C21 N21 Ni3 121.93(16) . .
C31 N31 C35 116.95(19) . .
C31 N31 Ni2 122.43(15) . .
C35 N31 Ni2 120.56(15) . .
C41 N41 C45 117.1(2) . .
C41 N41 Ni1 122.50(15) . .
C45 N41 Ni1 120.31(15) . .
C16 O12 H120 109.5 . .
C26 O21 H210 109.5 . .
C36 O32 H320 109.5 . .
C46 O42 H420 109.5 . .
C1 S1 Ni2 99.57(8) . .
C2 S2 Ni1 100.87(8) 1_455 .
C3 S3 Ni3 102.10(8) . 2_665
C4 S4 Ni3 99.65(8) 2_565 .
N1 Ni1 N1 180 2_666 .
N1 Ni1 N41 89.85(7) 2_666 .
N1 Ni1 N41 90.15(7) . .
N1 Ni1 N41 90.15(7) 2_666 2_666
N1 Ni1 N41 89.85(7) . 2_666
N41 Ni1 N41 180 . 2_666
N1 Ni1 S2 93.10(5) 2_666 .
N1 Ni1 S2 86.90(5) . .
N41 Ni1 S2 92.72(5) . .
N41 Ni1 S2 87.28(5) 2_666 .
N1 Ni1 S2 86.90(5) 2_666 2_666
N1 Ni1 S2 93.10(5) . 2_666
N41 Ni1 S2 87.28(5) . 2_666
N41 Ni1 S2 92.72(5) 2_666 2_666
S2 Ni1 S2 180 . 2_666
N2 Ni2 N2 180.0000(10) 2_766 .
N2 Ni2 N31 88.19(7) 2_766 .
N2 Ni2 N31 91.81(7) . .
N2 Ni2 N31 91.81(7) 2_766 2_766
N2 Ni2 N31 88.19(7) . 2_766
N31 Ni2 N31 180.0000(10) . 2_766
N2 Ni2 S1 92.61(6) 2_766 .
N2 Ni2 S1 87.39(6) . .
N31 Ni2 S1 89.28(5) . .
N31 Ni2 S1 90.72(5) 2_766 .
N2 Ni2 S1 87.39(6) 2_766 2_766
N2 Ni2 S1 92.61(6) . 2_766
N31 Ni2 S1 90.72(5) . 2_766
N31 Ni2 S1 89.28(5) 2_766 2_766
S1 Ni2 S1 180.0000(10) . 2_766
N3 Ni3 N4 176.76(8) . .
N3 Ni3 N21 91.04(7) . .
N4 Ni3 N21 90.71(7) . .
N3 Ni3 N11 88.87(7) . .
N4 Ni3 N11 89.55(7) . .
N21 Ni3 N11 176.48(7) . .
N3 Ni3 S3 92.34(6) . 2_665
N4 Ni3 S3 84.82(6) . 2_665
N21 Ni3 S3 93.91(5) . 2_665
N11 Ni3 S3 89.61(5) . 2_665
N3 Ni3 S4 88.47(6) . .
N4 Ni3 S4 94.32(6) . .
N21 Ni3 S4 88.12(5) . .
N11 Ni3 S4 88.36(5) . .
S3 Ni3 S4 177.80(2) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.163(3) .
C1 S1 1.649(2) .
C2 N2 1.156(3) .
C2 S2 1.651(2) 1_655
C3 N3 1.162(3) .
C3 S3 1.642(2) .
C4 N4 1.160(3) .
C4 S4 1.644(2) 2_565
C11 N11 1.345(3) .
C11 C12 1.382(3) .
C11 H11 0.95 .
C12 C13 1.390(3) .
C12 H12A 0.95 .
C13 C14 1.381(3) .
C13 C16 1.494(3) .
C14 C15 1.387(3) .
C14 H14 0.95 .
C15 N11 1.343(3) .
C15 H15 0.95 .
C16 O11 1.227(3) .
C16 O12 1.307(3) .
C21 N21 1.346(3) .
C21 C22 1.379(3) .
C21 H21 0.95 .
C22 C23 1.388(3) .
C22 H22 0.95 .
C23 C24 1.381(3) .
C23 C26 1.495(3) .
C24 C25 1.384(3) .
C24 H24 0.95 .
C25 N21 1.341(3) .
C25 H25 0.95 .
C26 O22 1.213(3) .
C26 O21 1.319(3) .
C31 N31 1.343(3) .
C31 C32 1.383(3) .
C31 H31 0.95 .
C32 C33 1.385(3) .
C32 H32 0.95 .
C33 C34 1.389(3) .
C33 C36 1.496(3) .
C34 C35 1.376(3) .
C34 H34 0.95 .
C35 N31 1.344(3) .
C35 H35 0.95 .
C36 O31 1.219(3) .
C36 O32 1.315(3) .
C41 N41 1.345(3) .
C41 C42 1.386(3) .
C41 H41 0.95 .
C42 C43 1.388(3) .
C42 H42A 0.95 .
C43 C44 1.389(3) .
C43 C46 1.491(3) .
C44 C45 1.379(3) .
C44 H44 0.95 .
C45 N41 1.346(3) .
C45 H45 0.95 .
C46 O41 1.224(3) .
C46 O42 1.320(3) .
C101 C102 1.344(3) .
C101 C107 1.438(3) .
C101 H101 0.95 .
C102 C103 1.438(3) .
C102 H102 0.95 .
C103 C104 1.396(3) .
C103 C108 1.421(3) .
C104 C105 1.385(3) .
C104 H104 0.95 .
C105 C106 1.388(3) .
C105 H105 0.95 .
C106 C107 1.394(3) 2_676
C106 H106 0.95 .
C107 C106 1.394(3) 2_676
C107 C108 1.424(3) 2_676
C108 C107 1.424(3) 2_676
C108 C108 1.425(4) 2_676
C201 C207 1.344(4) .
C201 C202 1.432(3) .
C201 H201 0.95 .
C202 C203 1.402(3) .
C202 C208 1.420(3) .
C203 C204 1.383(4) .
C203 H203 0.95 .
C204 C205 1.386(4) .
C204 H204 0.95 .
C205 C206 1.399(3) .
C205 H205 0.95 .
C206 C208 1.415(3) .
C206 C207 1.433(3) 2_775
C207 C206 1.433(3) 2_775
C207 H207 0.95 .
C208 C208 1.423(5) 2_775
N1 Ni1 2.0297(19) .
N2 Ni2 2.0403(18) .
N3 Ni3 2.0209(19) .
N4 Ni3 2.0300(19) .
N11 Ni3 2.1361(19) .
N21 Ni3 2.1331(19) .
N31 Ni2 2.1384(18) .
N41 Ni1 2.1176(19) .
O12 H120 0.84 .
O21 H210 0.84 .
O32 H320 0.84 .
O42 H420 0.84 .
S1 Ni2 2.5010(6) .
S2 C2 1.651(2) 1_455
S2 Ni1 2.5447(6) .
S3 Ni3 2.4970(6) 2_665
S4 C4 1.644(2) 2_565
S4 Ni3 2.5208(6) .
Ni1 N1 2.0297(19) 2_666
Ni1 N41 2.1176(19) 2_666
Ni1 S2 2.5447(6) 2_666
Ni2 N2 2.0403(18) 2_766
Ni2 N31 2.1384(18) 2_766
Ni2 S1 2.5010(6) 2_766
Ni3 S3 2.4970(6) 2_665
