#------------------------------------------------------------------------------
#$Date: 2022-08-18 01:57:54 +0300 (Thu, 18 Aug 2022) $
#$Revision: 277294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711007.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_7711007
loop_
_publ_author_name
'Schallenberg, David'
'Pardemann, Nils'
'Villinger, Alexander'
'Seidel, Wolfram Willy'
_publ_section_title
;
 Synthesis and Coordination Behaviour of 1H-1,2,3-Triazole-4,5-Dithiolates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00410K
_journal_year                    2022
_chemical_formula_moiety         'C35 H31 N3 Ni P2 S2, C H2 Cl2'
_chemical_formula_sum            'C36 H33 Cl2 N3 Ni P2 S2'
_chemical_formula_weight         763.32
_chemical_name_systematic
'[(1,2-Bis(diphenylphosphino)ethane)(1-benzyl-1H-1,2,3-triazole-4,5-dithiolato)nickel(II)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.336(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9178(4)
_cell_length_b                   16.9500(7)
_cell_length_c                   20.6572(9)
_cell_measurement_reflns_used    7199
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.40
_cell_volume                     3451.4(2)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker-Nonius Apex-X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42838
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.558
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane / n-pentane'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
The unit cell contains four dichloromethane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5555
_reflns_number_total             9095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00410k2.cif
_cod_data_source_block           is_schal258a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711007
_shelx_shelxl_version_number     2014/7
_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   0.671
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
P1 P 0.31066(8) 0.73340(4) 0.36960(4) 0.02954(18) Uani 1 1 d . . . . .
P2 P 0.46555(7) 0.62749(4) 0.29159(4) 0.02969(18) Uani 1 1 d D . . . .
S1 S 0.42706(7) 0.73341(4) 0.17341(4) 0.02987(17) Uani 1 1 d . . . . .
S2 S 0.19294(7) 0.82456(4) 0.24413(4) 0.03130(18) Uani 1 1 d . . . . .
Ni1 Ni 0.34488(3) 0.73153(2) 0.26767(2) 0.02490(11) Uani 1 1 d . . . . .
N1 N 0.1792(2) 0.90112(14) 0.12326(12) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.2378(3) 0.89667(16) 0.06726(13) 0.0397(6) Uani 1 1 d . . . . .
N3 N 0.3295(3) 0.83979(16) 0.07494(12) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.3271(3) 0.80885(17) 0.13540(14) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.2317(3) 0.84686(16) 0.16716(14) 0.0267(6) Uani 1 1 d . . . . .
C3 C 0.0653(3) 0.95520(17) 0.12724(17) 0.0377(7) Uani 1 1 d . . . . .
H3A H 0.0827 1.0047 0.1041 0.045 Uiso 1 1 calc R U . . .
H3B H 0.0591 0.9685 0.1735 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0693(3) 0.92073(19) 0.09794(15) 0.0357(7) Uani 1 1 d . . . . .
C5 C -0.1121(3) 0.8470(2) 0.11619(18) 0.0499(9) Uani 1 1 d . . . . .
H5 H -0.0545 0.8161 0.1460 0.060 Uiso 1 1 calc R U . . .
C6 C -0.2360(4) 0.8182(2) 0.09197(19) 0.0563(10) Uani 1 1 d . . . . .
H6 H -0.2629 0.7669 0.1038 0.068 Uiso 1 1 calc R U . . .
C7 C -0.3231(3) 0.8641(3) 0.04980(18) 0.0543(10) Uani 1 1 d . . . . .
H7 H -0.4113 0.8455 0.0346 0.065 Uiso 1 1 calc R U . . .
C8 C -0.2801(4) 0.9364(2) 0.03050(18) 0.0508(10) Uani 1 1 d . . . . .
H8 H -0.3380 0.9675 0.0010 0.061 Uiso 1 1 calc R U . . .
C9 C -0.1531(3) 0.96401(19) 0.05371(16) 0.0411(8) Uani 1 1 d . . . . .
H9 H -0.1231 1.0134 0.0390 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3675(3) 0.63930(17) 0.40737(15) 0.0366(7) Uani 1 1 d . . . . .
H10A H 0.3829 0.6448 0.4553 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2986 0.5977 0.3965 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4989(3) 0.61859(18) 0.38002(15) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.5270 0.5641 0.3923 0.047 Uiso 1 1 calc R U . . .
H11B H 0.5721 0.6552 0.3971 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1438(3) 0.75090(18) 0.39572(15) 0.0357(7) Uani 1 1 d . . . . .
C13 C 0.0881(4) 0.8256(2) 0.39250(18) 0.0518(9) Uani 1 1 d . . . . .
H13 H 0.1378 0.8684 0.3773 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0400(4) 0.8385(2) 0.41122(19) 0.0567(10) Uani 1 1 d . . . . .
H14 H -0.0780 0.8900 0.4084 0.068 Uiso 1 1 calc R U . . .
C15 C -0.1118(4) 0.7773(3) 0.43377(19) 0.0588(11) Uani 1 1 d . . . . .
H15 H -0.2001 0.7863 0.4459 0.071 Uiso 1 1 calc R U . . .
C16 C -0.0572(4) 0.7033(3) 0.4389(2) 0.0674(12) Uani 1 1 d . . . . .
H16 H -0.1054 0.6611 0.4560 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0699(4) 0.6908(2) 0.4187(2) 0.0554(10) Uani 1 1 d . . . . .
H17 H 0.1068 0.6390 0.4208 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4216(3) 0.80637(17) 0.41271(14) 0.0320(7) Uani 1 1 d . . . . .
C19 C 0.4433(4) 0.8061(2) 0.47970(16) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.3986 0.7682 0.5037 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5300(4) 0.8609(2) 0.51243(18) 0.0528(9) Uani 1 1 d . . . . .
H20 H 0.5445 0.8604 0.5587 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5951(4) 0.9160(2) 0.47777(19) 0.0547(10) Uani 1 1 d . . . . .
H21 H 0.6544 0.9535 0.5001 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5745(4) 0.9166(2) 0.4113(2) 0.0565(10) Uani 1 1 d . . . . .
H22 H 0.6194 0.9548 0.3877 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4885(3) 0.86219(18) 0.37800(16) 0.0411(8) Uani 1 1 d . . . . .
H23 H 0.4750 0.8628 0.3318 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3707(3) 0.53908(17) 0.26801(14) 0.0306(7) Uani 1 1 d . . . . .
C25 C 0.4180(3) 0.46409(18) 0.28670(16) 0.0404(8) Uani 1 1 d . . . . .
H25 H 0.5053 0.4580 0.3101 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3383(4) 0.3990(2) 0.27121(18) 0.0504(9) Uani 1 1 d . . . . .
H26 H 0.3707 0.3482 0.2846 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2140(4) 0.4064(2) 0.2370(2) 0.0566(10) Uani 1 1 d . . . . .
H27 H 0.1602 0.3609 0.2263 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1662(4) 0.4795(2) 0.2177(2) 0.0663(12) Uani 1 1 d . . . . .
H28 H 0.0791 0.4845 0.1938 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2439(3) 0.54591(18) 0.23287(18) 0.0434(8) Uani 1 1 d . . . . .
H29 H 0.2103 0.5964 0.2192 0.052 Uiso 1 1 calc R U . . .
C30A C 0.6293(4) 0.6210(4) 0.2668(3) 0.0364(11) Uani 0.582(6) 1 d DG U P A 1
C31A C 0.6707(4) 0.5611(3) 0.2275(3) 0.0463(12) Uani 0.582(6) 1 d G U P A 1
H31A H 0.6088 0.5208 0.2120 0.056 Uiso 0.582(6) 1 calc R U P A 1
C32A C 0.8027(4) 0.5603(2) 0.2107(3) 0.0503(12) Uani 0.582(6) 1 d G U P A 1
H32A H 0.8309 0.5194 0.1838 0.060 Uiso 0.582(6) 1 calc R U P A 1
C33A C 0.8932(3) 0.6192(3) 0.2333(3) 0.0475(12) Uani 0.582(6) 1 d G U P A 1
H33A H 0.9834 0.6186 0.2219 0.057 Uiso 0.582(6) 1 calc R U P A 1
C34A C 0.8519(4) 0.6791(3) 0.2727(3) 0.0466(12) Uani 0.582(6) 1 d G U P A 1
H34A H 0.9138 0.7194 0.2881 0.056 Uiso 0.582(6) 1 calc R U P A 1
C35A C 0.7199(5) 0.6800(3) 0.2894(3) 0.0435(11) Uani 0.582(6) 1 d G U P A 1
H35A H 0.6916 0.7209 0.3163 0.052 Uiso 0.582(6) 1 calc R U P A 1
C30B C 0.6306(6) 0.6190(6) 0.2542(5) 0.0428(13) Uani 0.418(6) 1 d DG U P A 2
C31B C 0.6438(5) 0.5667(5) 0.2035(4) 0.0492(14) Uani 0.418(6) 1 d G U P A 2
H31B H 0.5720 0.5313 0.1897 0.059 Uiso 0.418(6) 1 calc R U P A 2
C32B C 0.7620(7) 0.5660(4) 0.1731(4) 0.0528(14) Uani 0.418(6) 1 d G U P A 2
H32B H 0.7710 0.5302 0.1385 0.063 Uiso 0.418(6) 1 calc R U P A 2
C33B C 0.8670(5) 0.6177(4) 0.1934(4) 0.0545(14) Uani 0.418(6) 1 d G U P A 2
H33B H 0.9478 0.6173 0.1726 0.065 Uiso 0.418(6) 1 calc R U P A 2
C34B C 0.8538(6) 0.6701(4) 0.2441(4) 0.0503(13) Uani 0.418(6) 1 d G U P A 2
H34B H 0.9256 0.7054 0.2579 0.060 Uiso 0.418(6) 1 calc R U P A 2
C35B C 0.7356(8) 0.6708(6) 0.2745(4) 0.0469(13) Uani 0.418(6) 1 d G U P A 2
H35B H 0.7266 0.7066 0.3091 0.056 Uiso 0.418(6) 1 calc R U P A 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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C12 P1 C18 105.33(14) . . ?
C12 P1 C10 105.19(14) . . ?
C18 P1 C10 103.97(14) . . ?
C12 P1 Ni1 122.32(11) . . ?
C18 P1 Ni1 109.49(10) . . ?
C10 P1 Ni1 109.02(10) . . ?
C30A P2 C24 109.8(2) . . ?
C30A P2 C11 102.4(3) . . ?
C24 P2 C11 103.45(14) . . ?
C24 P2 C30B 106.0(3) . . ?
C11 P2 C30B 109.4(3) . . ?
C30A P2 Ni1 119.4(2) . . ?
C24 P2 Ni1 110.90(9) . . ?
C11 P2 Ni1 109.35(10) . . ?
C30B P2 Ni1 116.9(3) . . ?
C1 S1 Ni1 99.28(10) . . ?
C2 S2 Ni1 98.31(9) . . ?
P2 Ni1 P1 86.09(3) . . ?
P2 Ni1 S1 87.95(3) . . ?
P1 Ni1 S1 167.15(3) . . ?
P2 Ni1 S2 170.51(3) . . ?
P1 Ni1 S2 91.56(3) . . ?
S1 Ni1 S2 96.09(3) . . ?
N2 N1 C2 111.4(2) . . ?
N2 N1 C3 119.3(2) . . ?
C2 N1 C3 129.0(3) . . ?
N3 N2 N1 107.0(2) . . ?
N2 N3 C1 108.1(2) . . ?
N3 C1 C2 110.0(2) . . ?
N3 C1 S1 129.0(2) . . ?
C2 C1 S1 121.0(2) . . ?
N1 C2 C1 103.5(2) . . ?
N1 C2 S2 131.3(2) . . ?
C1 C2 S2 125.2(2) . . ?
N1 C3 C4 112.7(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 118.7(3) . . ?
C9 C4 C3 119.9(3) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 P1 106.2(2) . . ?
C11 C10 H10A 110.5 . . ?
P1 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
P1 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 P2 106.5(2) . . ?
C10 C11 H11A 110.4 . . ?
P2 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
P2 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 P1 121.3(3) . . ?
C13 C12 P1 120.5(3) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 122.0(4) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 P1 120.5(2) . . ?
C23 C18 P1 120.3(2) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 P2 119.2(2) . . ?
C25 C24 P2 122.1(2) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2 123.9(3) . . ?
C35A C30A P2 116.1(3) . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C31B C30B C35B 120.0 . . ?
C31B C30B P2 120.9(5) . . ?
C35B C30B P2 118.9(5) . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C30B C35B H35B 120.0 . . ?
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
P1 C12 1.821(3) . ?
P1 C18 1.822(3) . ?
P1 C10 1.837(3) . ?
P1 Ni1 2.1697(8) . ?
P2 C30A 1.760(3) . ?
P2 C24 1.807(3) . ?
P2 C11 1.826(3) . ?
P2 C30B 1.891(4) . ?
P2 Ni1 2.1576(8) . ?
S1 C1 1.750(3) . ?
S1 Ni1 2.1925(8) . ?
S2 C2 1.719(3) . ?
S2 Ni1 2.1982(8) . ?
N1 N2 1.353(3) . ?
N1 C2 1.355(3) . ?
N1 C3 1.464(4) . ?
N2 N3 1.322(3) . ?
N3 C1 1.357(4) . ?
C1 C2 1.370(4) . ?
C3 C4 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.377(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.370(5) . ?
C12 C13 1.380(4) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.386(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.358(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.5(3) . . . . ?
C3 N1 N2 N3 -175.2(2) . . . . ?
N1 N2 N3 C1 0.3(3) . . . . ?
N2 N3 C1 C2 0.0(3) . . . . ?
N2 N3 C1 S1 -178.8(2) . . . . ?
Ni1 S1 C1 N3 179.1(3) . . . . ?
Ni1 S1 C1 C2 0.4(2) . . . . ?
N2 N1 C2 C1 0.4(3) . . . . ?
C3 N1 C2 C1 174.5(3) . . . . ?
N2 N1 C2 S2 -178.1(2) . . . . ?
C3 N1 C2 S2 -4.0(5) . . . . ?
N3 C1 C2 N1 -0.3(3) . . . . ?
S1 C1 C2 N1 178.7(2) . . . . ?
N3 C1 C2 S2 178.4(2) . . . . ?
S1 C1 C2 S2 -2.7(4) . . . . ?
Ni1 S2 C2 N1 -178.5(3) . . . . ?
Ni1 S2 C2 C1 3.2(3) . . . . ?
N2 N1 C3 C4 82.2(3) . . . . ?
C2 N1 C3 C4 -91.5(4) . . . . ?
N1 C3 C4 C9 -130.3(3) . . . . ?
N1 C3 C4 C5 51.6(4) . . . . ?
C9 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C8 3.4(6) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C5 C4 C9 C8 3.3(5) . . . . ?
C3 C4 C9 C8 -174.9(3) . . . . ?
C7 C8 C9 C4 -1.9(5) . . . . ?
C12 P1 C10 C11 173.5(2) . . . . ?
C18 P1 C10 C11 -76.0(2) . . . . ?
Ni1 P1 C10 C11 40.7(2) . . . . ?
P1 C10 C11 P2 -50.2(2) . . . . ?
C30A P2 C11 C10 169.3(3) . . . . ?
C24 P2 C11 C10 -76.5(2) . . . . ?
C30B P2 C11 C10 170.8(4) . . . . ?
Ni1 P2 C11 C10 41.7(2) . . . . ?
C18 P1 C12 C17 -128.7(3) . . . . ?
C10 P1 C12 C17 -19.2(3) . . . . ?
Ni1 P1 C12 C17 105.6(3) . . . . ?
C18 P1 C12 C13 51.6(3) . . . . ?
C10 P1 C12 C13 161.1(3) . . . . ?
Ni1 P1 C12 C13 -74.1(3) . . . . ?
C17 C12 C13 C14 -0.9(5) . . . . ?
P1 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 -2.3(6) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
P1 C12 C17 C16 179.8(3) . . . . ?
C15 C16 C17 C12 2.1(6) . . . . ?
C12 P1 C18 C19 62.3(3) . . . . ?
C10 P1 C18 C19 -48.0(3) . . . . ?
Ni1 P1 C18 C19 -164.4(2) . . . . ?
C12 P1 C18 C23 -119.2(3) . . . . ?
C10 P1 C18 C23 130.4(3) . . . . ?
Ni1 P1 C18 C23 14.0(3) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
P1 C18 C19 C20 178.8(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
P1 C18 C23 C22 -178.9(3) . . . . ?
C30A P2 C24 C29 -127.6(4) . . . . ?
C11 P2 C24 C29 123.7(3) . . . . ?
C30B P2 C24 C29 -121.2(4) . . . . ?
Ni1 P2 C24 C29 6.6(3) . . . . ?
C30A P2 C24 C25 55.6(4) . . . . ?
C11 P2 C24 C25 -53.1(3) . . . . ?
C30B P2 C24 C25 62.0(4) . . . . ?
Ni1 P2 C24 C25 -170.3(2) . . . . ?
C29 C24 C25 C26 -1.1(5) . . . . ?
P2 C24 C25 C26 175.7(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C24 -0.3(6) . . . . ?
C25 C24 C29 C28 0.8(5) . . . . ?
P2 C24 C29 C28 -176.1(3) . . . . ?
C24 P2 C30A C31A 7.9(5) . . . . ?
C11 P2 C30A C31A 117.3(4) . . . . ?
Ni1 P2 C30A C31A -121.8(3) . . . . ?
C24 P2 C30A C35A -171.5(2) . . . . ?
C11 P2 C30A C35A -62.1(3) . . . . ?
Ni1 P2 C30A C35A 58.8(3) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
P2 C30A C31A C32A -179.4(5) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P2 C30A C35A C34A 179.5(5) . . . . ?
C24 P2 C30B C31B 17.9(6) . . . . ?
C11 P2 C30B C31B 128.9(4) . . . . ?
Ni1 P2 C30B C31B -106.2(5) . . . . ?
C24 P2 C30B C35B -167.4(3) . . . . ?
C11 P2 C30B C35B -56.4(4) . . . . ?
Ni1 P2 C30B C35B 68.5(4) . . . . ?
C35B C30B C31B C32B 0.0 . . . . ?
P2 C30B C31B C32B 174.6(7) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C30B 0.0 . . . . ?
C31B C30B C35B C34B 0.0 . . . . ?
P2 C30B C35B C34B -174.7(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 175 85 ' '
2 0.000 0.500 1.000 175 84 ' '
