#------------------------------------------------------------------------------
#$Date: 2020-06-13 00:14:25 +0300 (Sat, 13 Jun 2020) $
#$Revision: 253127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517764.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_4517764
loop_
_publ_author_name
'Qian, Yin'
'Shao, Dong-Sheng'
'Yao, Wan-Wan'
'Yao, Zhi-Yuan'
'Wang, Lifeng'
'Liu, Wenlong'
'Ren, Xiao-Ming'
_publ_section_title
;
 A promising phase change material with record high ionic conductivity
 over a wide temperature range of plastic crystal phase and magnetic
 thermal memory effect.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c04751
_journal_year                    2020
_chemical_formula_sum            'C14 H11 N6 Ni S4'
_chemical_formula_weight         450.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 127.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   42.1499(14)
_cell_length_b                   7.5617(2)
_cell_length_c                   28.9285(10)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.44
_cell_volume                     7291.3(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+215.5144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7347
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c04751_si_002.cif
_cod_data_source_block           173K_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517764
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.28355(3) 0.69726(13) 0.43342(4) 0.0224(2) Uani 1 1 d . . . . .
Ni2 Ni 0.26850(2) 0.54290(11) 0.21289(3) 0.0168(2) Uani 1 1 d . . . . .
S1 S 0.31702(5) 0.6545(2) 0.21706(7) 0.0213(3) Uani 1 1 d . . . . .
S2 S 0.30851(5) 0.4214(2) 0.29729(7) 0.0242(4) Uani 1 1 d . . . . .
S3 S 0.22823(5) 0.6476(2) 0.12588(7) 0.0218(4) Uani 1 1 d . . . . .
S4 S 0.22054(5) 0.4227(2) 0.20810(7) 0.0246(4) Uani 1 1 d . . . . .
S5 S 0.23688(5) 0.8306(3) 0.42901(8) 0.0281(4) Uani 1 1 d . . . . .
S6 S 0.24217(5) 0.5977(2) 0.34581(7) 0.0238(4) Uani 1 1 d . . . . .
S7 S 0.33137(5) 0.5839(3) 0.43593(8) 0.0291(4) Uani 1 1 d . . . . .
S8 S 0.32412(6) 0.7855(3) 0.52273(8) 0.0357(5) Uani 1 1 d . . . . .
N1 N 0.4279(2) 0.6553(11) 0.3093(3) 0.0398(17) Uani 1 1 d . . . . .
N2 N 0.4166(2) 0.3363(12) 0.4130(3) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.12070(19) 0.6436(12) -0.0035(3) 0.0409(18) Uani 1 1 d . . . . .
N4 N 0.1105(2) 0.3511(11) 0.1045(3) 0.0396(17) Uani 1 1 d . . . . .
N5 N 0.1271(2) 0.9049(11) 0.3293(3) 0.0395(17) Uani 1 1 d . . . . .
N6 N 0.1319(2) 0.5860(10) 0.2239(3) 0.0396(17) Uani 1 1 d . . . . .
N7 N 0.4334(3) 0.8163(19) 0.6453(4) 0.083(4) Uani 1 1 d . . . . .
N8 N 0.4436(2) 0.5481(14) 0.5362(3) 0.055(2) Uani 1 1 d . . . . .
N9 N 0.49154(18) 0.8561(10) 0.4435(3) 0.0331(15) Uani 1 1 d . . . . .
N10 N 0.48474(19) 1.0727(11) 0.3895(3) 0.0388(18) Uani 1 1 d . . . . .
C1 C 0.3977(2) 0.6209(10) 0.2980(3) 0.0276(15) Uani 1 1 d . . . . .
C2 C 0.3591(2) 0.5767(9) 0.2827(3) 0.0221(14) Uani 1 1 d . . . . .
C3 C 0.3554(2) 0.4741(9) 0.3176(3) 0.0235(14) Uani 1 1 d . . . . .
C4 C 0.3894(2) 0.3990(11) 0.3709(3) 0.0304(16) Uani 1 1 d . . . . .
C5 C 0.1476(2) 0.6113(11) 0.0431(3) 0.0305(16) Uani 1 1 d . . . . .
C6 C 0.18208(19) 0.5718(9) 0.1023(3) 0.0222(14) Uani 1 1 d . . . . .
C7 C 0.17887(19) 0.4751(9) 0.1387(3) 0.0215(13) Uani 1 1 d . . . . .
C8 C 0.1410(2) 0.4073(10) 0.1196(3) 0.0270(15) Uani 1 1 d . . . . .
C9 C 0.1570(2) 0.8480(10) 0.3430(3) 0.0288(16) Uani 1 1 d . . . . .
C10 C 0.1944(2) 0.7809(10) 0.3611(3) 0.0251(14) Uani 1 1 d . . . . .
C11 C 0.19666(19) 0.6731(9) 0.3239(3) 0.0214(13) Uani 1 1 d . . . . .
C12 C 0.1609(2) 0.6236(10) 0.2677(3) 0.0274(15) Uani 1 1 d . . . . .
C13 C 0.4052(3) 0.7721(17) 0.6005(4) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.3702(2) 0.7232(14) 0.5432(3) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.3734(2) 0.6331(13) 0.5057(3) 0.0345(18) Uani 1 1 d . . . . .
C16 C 0.4121(2) 0.5801(14) 0.5218(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.4825(2) 0.7172(14) 0.4688(4) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.458413 0.749447 0.464883 0.067 Uiso 1 1 calc R U . . .
H17B H 0.505160 0.703319 0.510287 0.067 Uiso 1 1 calc R U . . .
H17C H 0.477792 0.605615 0.448280 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5284(2) 0.8838(15) 0.4562(4) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.552384 0.819795 0.483682 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5242(3) 1.0180(16) 0.4225(4) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.544599 1.066468 0.421533 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4590(3) 1.1452(18) 0.2895(4) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.484429 1.108815 0.298170 0.090 Uiso 1 1 calc R U . . .
H20B H 0.446870 1.239494 0.260131 0.090 Uiso 1 1 calc R U . . .
H20C H 0.440703 1.043751 0.274428 0.090 Uiso 1 1 calc R U . . .
C21 C 0.4665(3) 1.2114(13) 0.3441(4) 0.045(2) Uani 1 1 d . . . . .
H21A H 0.484600 1.315063 0.358937 0.054 Uiso 1 1 calc R U . . .
H21B H 0.440815 1.250026 0.335152 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4661(2) 0.9724(12) 0.4035(3) 0.0325(17) Uani 1 1 d . . . . .
H22 H 0.438587 0.982432 0.387380 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1307(5) 0.363(2) 0.3397(6) 0.072(5) Uani 0.5 1 d D U P A -1
H26A H 0.136948 0.442828 0.319124 0.086 Uiso 0.5 1 calc R U P A -1
H26B H 0.117586 0.255430 0.315520 0.086 Uiso 0.5 1 calc R U P A -1
C28 C 0.1035(8) 0.453(5) 0.3491(14) 0.130(10) Uani 0.5 1 d D U P A -1
H28A H 0.098640 0.375141 0.371190 0.195 Uiso 0.5 1 calc R U P A -1
H28B H 0.078007 0.481184 0.311234 0.195 Uiso 0.5 1 calc R U P A -1
H28C H 0.116182 0.562811 0.371170 0.195 Uiso 0.5 1 calc R U P A -1
N13 N 0.1685(4) 0.3138(14) 0.3985(5) 0.064(4) Uani 0.5 1 d DG U P A -1
C23 C 0.2074(4) 0.325(2) 0.4224(6) 0.042(3) Uiso 0.5 1 d DG U P A -1
H23 H 0.218138 0.371090 0.404019 0.051 Uiso 0.5 1 calc R U P A -1
N14 N 0.2286(5) 0.262(2) 0.4768(6) 0.075(4) Uani 0.5 1 d DG U P A -1
C25 C 0.2027(5) 0.210(2) 0.4865(7) 0.055(3) Uani 0.5 1 d DG U P A -1
H25 H 0.209536 0.160115 0.521638 0.066 Uiso 0.5 1 calc R U P A -1
C24 C 0.1656(4) 0.2427(19) 0.4381(6) 0.069(4) Uani 0.5 1 d DG U P A -1
H24 H 0.141392 0.219241 0.432743 0.082 Uiso 0.5 1 calc R U P A -1
C27 C 0.2725(6) 0.241(4) 0.5235(12) 0.122(10) Uani 0.5 1 d D U P A -1
H27A H 0.280164 0.182338 0.559170 0.183 Uiso 0.5 1 d R U P A -1
H27B H 0.283980 0.360330 0.532967 0.183 Uiso 0.5 1 d R U P A -1
H27C H 0.282644 0.172783 0.506191 0.183 Uiso 0.5 1 d R U P A -1
N12 N 0.0095(3) 0.1210(13) 0.2698(4) 0.041(3) Uani 0.5 1 d DG U P B -2
C30 C 0.0124(3) 0.1624(17) 0.3157(5) 0.043(3) Uani 0.5 1 d DG U P B -2
H30 H -0.008132 0.151390 0.319918 0.051 Uiso 0.5 1 calc R U P B -2
C31 C 0.0483(3) 0.2214(17) 0.3548(5) 0.049(3) Uani 0.5 1 d G U P B -2
H31 H 0.058730 0.261351 0.392850 0.058 Uiso 0.5 1 calc R U P B -2
N11 N 0.0675(3) 0.2164(13) 0.3331(5) 0.051(3) Uani 0.5 1 d DG U P B -2
C29 C 0.0435(3) 0.1543(15) 0.2806(5) 0.044(3) Uani 0.5 1 d DG U P B -2
H29 H 0.049757 0.136426 0.254503 0.053 Uiso 0.5 1 calc R U P B -2
C32 C 0.1100(4) 0.271(2) 0.3620(11) 0.070(5) Uani 0.5 1 d D U P B -2
H32A H 0.111972 0.296667 0.330268 0.084 Uiso 0.5 1 calc R U P B -2
H32B H 0.114008 0.385456 0.381740 0.084 Uiso 0.5 1 calc R U P B -2
C33 C 0.1452(9) 0.158(5) 0.4053(16) 0.162(15) Uani 0.5 1 d D U P B -2
H33A H 0.147182 0.146687 0.440759 0.242 Uiso 0.5 1 calc R U P B -2
H33B H 0.169760 0.212555 0.415210 0.242 Uiso 0.5 1 calc R U P B -2
H33C H 0.141756 0.040786 0.388433 0.242 Uiso 0.5 1 calc R U P B -2
C34 C -0.0263(5) 0.047(2) 0.2133(7) 0.057(5) Uani 0.5 1 d D U P B -2
H34A H -0.020604 -0.074044 0.208432 0.086 Uiso 0.5 1 calc R U P B -2
H34B H -0.032333 0.120427 0.180834 0.086 Uiso 0.5 1 calc R U P B -2
H34C H -0.049454 0.047113 0.213564 0.086 Uiso 0.5 1 calc R U P B -2
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'
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
S5 Ni1 S6 92.40(7) . . ?
S5 Ni1 S7 175.26(9) . . ?
S6 Ni1 S7 88.14(7) . . ?
S5 Ni1 S8 87.22(8) . . ?
S6 Ni1 S8 176.97(9) . . ?
S7 Ni1 S8 92.49(8) . . ?
S4 Ni2 S1 177.98(8) . . ?
S4 Ni2 S2 86.87(7) . . ?
S1 Ni2 S2 92.63(7) . . ?
S4 Ni2 S3 92.47(7) . . ?
S1 Ni2 S3 87.90(7) . . ?
S2 Ni2 S3 176.13(8) . . ?
C2 S1 Ni2 103.4(2) . . ?
C3 S2 Ni2 103.2(2) . . ?
C6 S3 Ni2 103.5(2) . . ?
C7 S4 Ni2 103.1(2) . . ?
C10 S5 Ni1 104.1(3) . . ?
C11 S6 Ni1 103.7(2) . . ?
C15 S7 Ni1 102.9(3) . . ?
C14 S8 Ni1 103.3(3) . . ?
C22 N9 C18 108.3(7) . . ?
C22 N9 C17 126.6(6) . . ?
C18 N9 C17 125.1(7) . . ?
C22 N10 C19 107.9(7) . . ?
C22 N10 C21 126.6(7) . . ?
C19 N10 C21 125.4(7) . . ?
N1 C1 C2 179.0(8) . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 S1 120.2(5) . . ?
C1 C2 S1 117.9(5) . . ?
C2 C3 C4 122.2(6) . . ?
C2 C3 S2 120.5(5) . . ?
C4 C3 S2 117.2(5) . . ?
N2 C4 C3 178.7(10) . . ?
N3 C5 C6 179.4(10) . . ?
C7 C6 C5 121.8(6) . . ?
C7 C6 S3 119.9(5) . . ?
C5 C6 S3 118.3(5) . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 S4 121.0(5) . . ?
C8 C7 S4 118.0(5) . . ?
N4 C8 C7 179.3(10) . . ?
N5 C9 C10 178.5(10) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 S5 119.9(5) . . ?
C9 C10 S5 119.6(6) . . ?
C10 C11 C12 120.4(6) . . ?
C10 C11 S6 119.9(5) . . ?
C12 C11 S6 119.7(5) . . ?
N6 C12 C11 177.8(8) . . ?
N7 C13 C14 177.4(12) . . ?
C15 C14 C13 121.1(8) . . ?
C15 C14 S8 120.6(6) . . ?
C13 C14 S8 118.3(7) . . ?
C14 C15 C16 121.7(7) . . ?
C14 C15 S7 120.7(6) . . ?
C16 C15 S7 117.6(6) . . ?
N8 C16 C15 175.8(11) . . ?
N9 C17 H17A 109.5 . . ?
N9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N9 107.1(7) . . ?
C19 C18 H18 126.4 . . ?
N9 C18 H18 126.4 . . ?
C18 C19 N10 107.3(7) . . ?
C18 C19 H19 126.4 . . ?
N10 C19 H19 126.4 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 C20 111.1(9) . . ?
N10 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
N10 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N9 C22 N10 109.4(7) . . ?
N9 C22 H22 125.3 . . ?
N10 C22 H22 125.3 . . ?
C28 C26 N13 107.8(15) . . ?
C28 C26 H26A 110.1 . . ?
N13 C26 H26A 110.1 . . ?
C28 C26 H26B 110.1 . . ?
N13 C26 H26B 110.1 . . ?
H26A C26 H26B 108.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 N13 C23 108.0 . . ?
C24 N13 C26 118.7(12) . . ?
C23 N13 C26 133.3(12) . . ?
N14 C23 N13 108.0 . . ?
N14 C23 H23 126.0 . . ?
N13 C23 H23 126.0 . . ?
C23 N14 C25 108.0 . . ?
C23 N14 C27 131.9(15) . . ?
C25 N14 C27 120.1(15) . . ?
C24 C25 N14 108.0 . . ?
C24 C25 H25 126.0 . . ?
N14 C25 H25 126.0 . . ?
C25 C24 N13 108.0 . . ?
C25 C24 H24 126.0 . . ?
N13 C24 H24 126.0 . . ?
N14 C27 H27A 115.3 . . ?
N14 C27 H27B 106.6 . . ?
H27A C27 H27B 109.5 . . ?
N14 C27 H27C 106.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 N12 C30 108.0 . . ?
C29 N12 C34 124.3(11) . . ?
C30 N12 C34 127.7(11) . . ?
N12 C30 C31 108.0 . . ?
N12 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
N11 C31 C30 108.0 . . ?
N11 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
C31 N11 C29 108.0 . . ?
C31 N11 C32 127.6(13) . . ?
C29 N11 C32 124.3(13) . . ?
N11 C29 N12 108.0 . . ?
N11 C29 H29 126.0 . . ?
N12 C29 H29 126.0 . . ?
C33 C32 N11 123(2) . . ?
C33 C32 H32A 106.6 . . ?
N11 C32 H32A 106.6 . . ?
C33 C32 H32B 106.6 . . ?
N11 C32 H32B 106.6 . . ?
H32A C32 H32B 106.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N12 C34 H34A 109.5 . . ?
N12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 S5 2.144(2) . ?
Ni1 S6 2.1499(19) . ?
Ni1 S7 2.150(2) . ?
Ni1 S8 2.153(2) . ?
Ni2 S4 2.1420(19) . ?
Ni2 S1 2.1465(18) . ?
Ni2 S2 2.1467(18) . ?
Ni2 S3 2.1477(18) . ?
S1 C2 1.725(7) . ?
S2 C3 1.727(7) . ?
S3 C6 1.718(7) . ?
S4 C7 1.719(7) . ?
S5 C10 1.702(7) . ?
S6 C11 1.709(7) . ?
S7 C15 1.724(8) . ?
S8 C14 1.712(8) . ?
N1 C1 1.135(10) . ?
N2 C4 1.147(10) . ?
N3 C5 1.136(10) . ?
N4 C8 1.154(10) . ?
N5 C9 1.148(10) . ?
N6 C12 1.133(10) . ?
N7 C13 1.149(11) . ?
N8 C16 1.149(11) . ?
N9 C22 1.320(10) . ?
N9 C18 1.378(9) . ?
N9 C17 1.459(10) . ?
N10 C22 1.324(10) . ?
N10 C19 1.381(10) . ?
N10 C21 1.477(10) . ?
C1 C2 1.437(10) . ?
C2 C3 1.358(10) . ?
C3 C4 1.431(10) . ?
C5 C6 1.444(10) . ?
C6 C7 1.356(10) . ?
C7 C8 1.429(9) . ?
C9 C10 1.419(10) . ?
C10 C11 1.398(10) . ?
C11 C12 1.435(9) . ?
C13 C14 1.438(11) . ?
C14 C15 1.357(12) . ?
C15 C16 1.451(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.342(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.494(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C26 C28 1.496(10) . ?
C26 N13 1.500(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N13 C24 1.337(11) . ?
N13 C23 1.337(11) . ?
C23 N14 1.337(11) . ?
C23 H23 0.9500 . ?
N14 C25 1.337(11) . ?
N14 C27 1.488(9) . ?
C25 C24 1.337(11) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N12 C29 1.293(8) . ?
N12 C30 1.293(8) . ?
N12 C34 1.497(9) . ?
C30 C31 1.293(8) . ?
C30 H30 0.9500 . ?
C31 N11 1.293(8) . ?
C31 H31 0.9500 . ?
N11 C29 1.293(8) . ?
N11 C32 1.500(9) . ?
C29 H29 0.9500 . ?
C32 C33 1.492(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C34^b H34A^b N7 0.98 2.47 3.20(2) 130.5 8_455 yes
C33^b H33C^b N5 0.98 1.75 2.65(4) 150.9 1_545 yes
C29^b H29^b N1 0.95 2.54 3.472(13) 167.8 4_545 yes
C31^b H31^b N3 0.95 2.60 3.441(13) 148.3 6_566 yes
C30^b H30^b N1 0.95 2.52 3.453(12) 167.3 3_445 yes
C27^a H27B^a S5 0.98 2.94 3.63(3) 128.9 7_566 yes
C24^a H24^a N3 0.95 2.68 3.330(16) 125.7 6_566 yes
C25^a H25^a S3 0.95 2.99 3.641(15) 127.2 6_566 yes
C23^a H23^a S6 0.95 2.98 3.908(14) 165.6 . yes
C28^a H28C^a S8 0.98 2.76 3.62(4) 146.9 7_566 yes
C26^a H26B^a N5 0.99 2.67 3.470(19) 137.7 1_545 yes
C22 H22 N4 0.95 2.43 3.224(10) 140.6 4 yes
C18 H18 N3 0.95 2.68 3.313(10) 124.3 8_566 yes
C18 H18 N2 0.95 2.69 3.424(11) 134.2 5_666 yes
C17 H17B N2 0.98 2.63 3.484(11) 145.5 5_666 yes
C17 H17A N4 0.98 2.43 3.273(11) 143.4 4 yes
