#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560717.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_1560717
loop_
_publ_author_name
'Rubín-Osanz, Marcos'
'Lambert, François'
'Shao, Feng'
'Rivière, Eric'
'Guillot, Régis'
'Suaud, Nicolas'
'Guihéry, Nathalie'
'Zueco, David'
'Barra, Anne-Laure'
'Mallah, Talal'
'Luis, Fernando'
_publ_section_title
;
 Chemical tuning of spin clock transitions in molecular monomers based on
 nuclear spin-free Ni(ii)
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5123
_journal_page_last               5133
_journal_paper_doi               10.1039/D0SC05856D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C16 H27 N8 Ni S, C N S, 0.5(C H4 O)'
_chemical_formula_sum            'C17.5 H29 N9 Ni O0.5 S2'
_chemical_formula_weight         496.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8018(4)
_cell_length_b                   16.4349(4)
_cell_length_c                   19.1348(5)
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.76
_cell_measurement_theta_min      2.51
_cell_volume                     4544.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            145386
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.858
_diffrn_reflns_theta_min         1.584
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         16791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+4.9647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14103
_reflns_number_total             16791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05856d2.cif
_cod_data_source_block           Ni(imdipa)NCS2
_cod_depositor_comments
;
          Adding full bibliography for 1560717.cif.

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C35 H58 N18 Ni2 O S4'
_cod_original_formula_weight         992.65
_cod_original_formula_moiety         '2(C16 H27 N8 Ni S), 2(C N S), C H4 O '
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560717
_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   0.726
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.05920(10) 0.33384(9) 0.93744(8) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.053903 0.322014 0.984989 0.019 Uiso 1 1 calc R U . . .
C2 C 0.01041(11) 0.29661(9) 0.87737(8) 0.0190(3) Uani 1 1 d . . . . .
H2 H -0.034772 0.255053 0.874962 0.023 Uiso 1 1 calc R U . . .
C3 C 0.10427(11) 0.38820(9) 0.84801(8) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.15005(13) 0.44639(11) 0.80675(8) 0.0259(3) Uani 1 1 d . . . . .
H4A H 0.173809 0.416792 0.769382 0.031 Uiso 1 1 calc R U . . .
H4B H 0.104760 0.487452 0.782962 0.031 Uiso 1 1 calc R U . . .
C5 C 0.24987(13) 0.56473(10) 0.82543(8) 0.0239(3) Uani 1 1 d . . . . .
H5A H 0.193612 0.599007 0.813776 0.029 Uiso 1 1 calc R U . . .
H5B H 0.270283 0.553737 0.780366 0.029 Uiso 1 1 calc R U . . .
C7 C 0.29426(12) 0.64920(10) 0.93983(8) 0.0218(3) Uani 1 1 d . . . . .
H7A H 0.337248 0.694228 0.958293 0.026 Uiso 1 1 calc R U . . .
H7B H 0.232285 0.673400 0.922091 0.026 Uiso 1 1 calc R U . . .
C8 C 0.24527(12) 0.64309(9) 1.05043(8) 0.0209(3) Uani 1 1 d . . . . .
H8A H 0.184137 0.662053 1.023458 0.025 Uiso 1 1 calc R U . . .
H8B H 0.283878 0.691948 1.064992 0.025 Uiso 1 1 calc R U . . .
C9 C 0.23149(12) 0.60027(10) 1.11769(8) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.215552 0.641647 1.150640 0.027 Uiso 1 1 calc R U . . .
H9B H 0.291027 0.575336 1.141679 0.027 Uiso 1 1 calc R U . . .
C10 C 0.15732(11) 0.53458(9) 1.10621(8) 0.0183(3) Uani 1 1 d . . . . .
H10A H 0.147230 0.516709 1.153338 0.022 Uiso 1 1 calc R U . . .
H10B H 0.098517 0.557968 1.079013 0.022 Uiso 1 1 calc R U . . .
C11 C 0.38477(11) 0.57390(10) 1.03849(8) 0.0205(3) Uani 1 1 d . . . . .
H11A H 0.417236 0.623886 1.057289 0.031 Uiso 1 1 calc R U . . .
H11B H 0.417406 0.547923 1.004993 0.031 Uiso 1 1 calc R U . . .
H11C H 0.382999 0.536604 1.078134 0.031 Uiso 1 1 calc R U . . .
C12 C 0.25606(10) 0.41274(9) 1.11137(7) 0.0166(2) Uani 1 1 d . . . . .
H12A H 0.228548 0.366875 1.133089 0.020 Uiso 1 1 calc R U . . .
H12B H 0.292665 0.446233 1.150435 0.020 Uiso 1 1 calc R U . . .
C13 C 0.31704(9) 0.38102(9) 1.06519(7) 0.0138(2) Uani 1 1 d . . . . .
C14 C 0.43044(11) 0.32008(10) 1.02875(8) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.482776 0.287223 1.027177 0.024 Uiso 1 1 calc R U . . .
C15 C 0.38252(10) 0.36801(9) 0.97523(8) 0.0169(2) Uani 1 1 d . . . . .
H15 H 0.395972 0.374261 0.929184 0.020 Uiso 1 1 calc R U . . .
C16 C 0.03801(10) 0.60762(9) 0.89939(7) 0.0146(2) Uani 1 1 d . . . . .
N1 N 0.11746(9) 0.39134(7) 0.91852(6) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.22727(10) 0.48701(8) 0.85641(7) 0.0181(2) Uani 1 1 d . . . . .
H112 H 0.282352 0.451285 0.857929 0.022 Uiso 1 1 calc R U . . .
N3 N 0.28918(9) 0.59395(8) 1.00084(7) 0.0169(2) Uani 1 1 d . . . . .
N4 N 0.18165(8) 0.46283(7) 1.06706(6) 0.0138(2) Uani 1 1 d . . . . .
H4 H 0.125376 0.427442 1.058741 0.017 Uiso 1 1 calc R U . . .
N5 N 0.31128(8) 0.40605(8) 0.99865(6) 0.0138(2) Uani 1 1 d . . . . .
N6 N 0.09372(10) 0.56375(8) 0.93103(7) 0.0203(2) Uani 1 1 d . . . . .
N7 N 0.04004(10) 0.33156(8) 0.82094(7) 0.0197(2) Uani 1 1 d . . . . .
H226 H 0.020647 0.319246 0.775403 0.024 Uiso 1 1 calc R U . . .
N8 N 0.38790(9) 0.32878(8) 1.08542(7) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.404052 0.304610 1.127303 0.022 Uiso 1 1 calc R U . . .
S1 S -0.04156(3) 0.66930(2) 0.85525(2) 0.01660(7) Uani 1 1 d . . . . .
Ni1 Ni 0.20498(2) 0.48703(2) 0.96315(2) 0.01203(4) Uani 1 1 d . . . . .
C6 C 0.32551(13) 0.61053(10) 0.87654(8) 0.0238(3) Uani 1 1 d . . . . .
H6A H 0.349760 0.653791 0.849599 0.029 Uiso 1 1 calc R U . . .
H6B H 0.376964 0.572480 0.895078 0.029 Uiso 1 1 calc R U . . .
C17 C 0.07076(10) 0.33803(9) 0.44180(7) 0.0151(2) Uani 1 1 d . . . . .
H17 H 0.074501 0.321655 0.489957 0.018 Uiso 1 1 calc R U . . .
C18 C 0.02152(11) 0.29901(9) 0.38276(8) 0.0179(3) Uani 1 1 d . . . . .
H18 H -0.015127 0.251416 0.381921 0.021 Uiso 1 1 calc R U . . .
C19 C 0.09179(10) 0.40533(9) 0.34991(7) 0.0147(2) Uani 1 1 d . . . . .
C20 C 0.12690(11) 0.46906(9) 0.30726(7) 0.0180(3) Uani 1 1 d . . . . .
H20A H 0.137740 0.445639 0.262114 0.022 Uiso 1 1 calc R U . . .
H20B H 0.081263 0.513703 0.295308 0.022 Uiso 1 1 calc R U . . .
C21 C 0.24705(15) 0.57197(12) 0.31744(9) 0.0299(4) Uani 1 1 d . . . . .
H21A H 0.194491 0.609668 0.301386 0.036 Uiso 1 1 calc R U . . .
H21B H 0.269291 0.554246 0.274656 0.036 Uiso 1 1 calc R U . . .
C22 C 0.32434(14) 0.61665(13) 0.36785(10) 0.0312(4) Uani 1 1 d . . . . .
H22A H 0.351878 0.656813 0.339983 0.037 Uiso 1 1 calc R U . . .
H22B H 0.373231 0.577069 0.388581 0.037 Uiso 1 1 calc R U . . .
C23 C 0.29305(14) 0.66092(11) 0.42891(9) 0.0277(4) Uani 1 1 d . . . . .
H23A H 0.336244 0.706563 0.444831 0.033 Uiso 1 1 calc R U . . .
H23B H 0.231202 0.684697 0.409746 0.033 Uiso 1 1 calc R U . . .
C24 C 0.24574(12) 0.66395(10) 0.54053(9) 0.0247(3) Uani 1 1 d . . . . .
H24A H 0.184436 0.682122 0.513247 0.030 Uiso 1 1 calc R U . . .
H24B H 0.285022 0.712991 0.551825 0.030 Uiso 1 1 calc R U . . .
C25 C 0.23300(12) 0.62703(11) 0.61067(9) 0.0253(3) Uani 1 1 d . . . . .
H25A H 0.216575 0.671244 0.640795 0.030 Uiso 1 1 calc R U . . .
H25B H 0.293103 0.604295 0.636065 0.030 Uiso 1 1 calc R U . . .
C26 C 0.16010(11) 0.56049(11) 0.60441(8) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.152833 0.545435 0.652990 0.026 Uiso 1 1 calc R U . . .
H26B H 0.100046 0.582117 0.577789 0.026 Uiso 1 1 calc R U . . .
C27 C 0.38314(11) 0.59065(10) 0.53060(9) 0.0219(3) Uani 1 1 d . . . . .
H27A H 0.381612 0.557728 0.573026 0.033 Uiso 1 1 calc R U . . .
H27B H 0.417286 0.641111 0.545237 0.033 Uiso 1 1 calc R U . . .
H27C H 0.413899 0.560011 0.498452 0.033 Uiso 1 1 calc R U . . .
C28 C 0.25929(10) 0.43901(10) 0.61247(7) 0.0171(3) Uani 1 1 d . . . . .
H28A H 0.233485 0.397508 0.640190 0.021 Uiso 1 1 calc R U . . .
H28B H 0.300009 0.475544 0.646602 0.021 Uiso 1 1 calc R U . . .
C29 C 0.31321(9) 0.39884(9) 0.56506(7) 0.0137(2) Uani 1 1 d . . . . .
C30 C 0.41412(11) 0.32303(10) 0.52614(9) 0.0216(3) Uani 1 1 d . . . . .
H30 H 0.460656 0.284049 0.523523 0.026 Uiso 1 1 calc R U . . .
C31 C 0.37118(11) 0.37367(10) 0.47308(8) 0.0188(3) Uani 1 1 d . . . . .
H31 H 0.382825 0.375852 0.426200 0.023 Uiso 1 1 calc R U . . .
C32 C 0.02529(10) 0.61606(9) 0.40061(7) 0.0144(2) Uani 1 1 d . . . . .
C34 C 0.33301(12) 0.27445(11) 0.24916(8) 0.0223(3) Uani 1 1 d . . . . .
C35 C 0.9791(2) 0.0407(2) 0.78033(16) 0.0591(8) Uani 1 1 d . . . . .
H35A H 1.002326 0.000918 0.818094 0.089 Uiso 1 1 calc R U . . .
H35B H 0.929639 0.072934 0.793477 0.089 Uiso 1 1 calc R U . . .
H35C H 1.029710 0.076840 0.774565 0.089 Uiso 1 1 calc R U . . .
N9 N 0.11426(8) 0.40504(8) 0.42057(6) 0.0139(2) Uani 1 1 d . . . . .
N10 N 0.21466(10) 0.50018(8) 0.35159(7) 0.0183(2) Uani 1 1 d . . . . .
H10 H 0.261414 0.456745 0.349808 0.022 Uiso 1 1 calc R U . . .
N11 N 0.28765(10) 0.61040(8) 0.49304(7) 0.0192(2) Uani 1 1 d . . . . .
N12 N 0.18338(9) 0.48640(8) 0.56753(6) 0.0157(2) Uani 1 1 d . . . . .
H12 H 0.127586 0.450736 0.562357 0.019 Uiso 1 1 calc R U . . .
N13 N 0.30806(8) 0.42142(8) 0.49786(6) 0.0142(2) Uani 1 1 d . . . . .
N14 N 0.08899(10) 0.57947(8) 0.43094(7) 0.0202(2) Uani 1 1 d . . . . .
N15 N 0.03575(9) 0.34257(8) 0.32473(7) 0.0175(2) Uani 1 1 d . . . . .
H150 H 0.012463 0.331453 0.279425 0.021 Uiso 1 1 calc R U . . .
N16 N 0.37666(9) 0.33957(8) 0.58432(7) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.391410 0.315812 0.626466 0.021 Uiso 1 1 calc R U . . .
N18 N 0.39023(13) 0.25622(12) 0.22024(9) 0.0356(4) Uani 1 1 d . . . . .
S2 S -0.06542(3) 0.66742(2) 0.35884(2) 0.01710(7) Uani 1 1 d . . . . .
S4 S 0.25463(3) 0.30223(3) 0.29314(2) 0.02827(9) Uani 1 1 d . . . . .
Ni2 Ni 0.20159(2) 0.50370(2) 0.46106(2) 0.01249(4) Uani 1 1 d . . . . .
O1 O 0.94436(17) -0.00025(18) 0.71552(14) 0.0830(9) Uani 1 1 d . . . . .
H100 H 0.986616 -0.028367 0.704541 0.125 Uiso 1 1 calc R U . . .
C33 C 0.13361(13) 0.84974(11) 0.72642(8) 0.0243(3) Uani 1 1 d . . . . .
N17 N 0.10746(15) 0.91136(12) 0.69902(9) 0.0396(4) Uani 1 1 d . . . . .
S3 S 0.16994(3) 0.76321(3) 0.76453(2) 0.02615(9) 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 0.0031 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 0.1250 0.1239 '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'
O O 0.0109 0.0061 '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
C2 C1 N1 109.48(13) . . ?
C1 C2 N7 105.88(13) . . ?
N1 C3 N7 110.77(13) . . ?
N1 C3 C4 122.08(13) . . ?
N7 C3 C4 126.92(13) . . ?
N2 C4 C3 109.00(12) . . ?
N2 C5 C6 111.71(12) . . ?
N3 C7 C6 116.26(13) . . ?
N3 C8 C9 116.32(13) . . ?
C8 C9 C10 115.56(13) . . ?
N4 C10 C9 113.00(13) . . ?
N4 C12 C13 109.00(11) . . ?
N5 C13 N8 111.04(13) . . ?
N5 C13 C12 122.80(12) . . ?
N8 C13 C12 126.02(12) . . ?
C15 C14 N8 106.25(13) . . ?
C14 C15 N5 109.12(13) . . ?
N6 C16 S1 179.34(15) . . ?
C3 N1 C1 106.17(12) . . ?
C3 N1 Ni1 112.74(10) . . ?
C1 N1 Ni1 140.59(10) . . ?
C5 N2 C4 110.08(12) . . ?
C5 N2 Ni1 118.59(10) . . ?
C4 N2 Ni1 110.88(10) . . ?
C11 N3 C7 108.15(12) . . ?
C11 N3 C8 108.19(12) . . ?
C7 N3 C8 105.64(12) . . ?
C11 N3 Ni1 113.50(10) . . ?
C7 N3 Ni1 110.64(9) . . ?
C8 N3 Ni1 110.38(9) . . ?
C10 N4 C12 112.56(11) . . ?
C10 N4 Ni1 115.45(9) . . ?
C12 N4 Ni1 112.76(9) . . ?
C13 N5 C15 106.07(12) . . ?
C13 N5 Ni1 113.81(10) . . ?
C15 N5 Ni1 140.12(10) . . ?
C16 N6 Ni1 165.20(13) . . ?
C3 N7 C2 107.70(12) . . ?
C13 N8 C14 107.53(12) . . ?
N6 Ni1 N5 176.42(5) . . ?
N6 Ni1 N1 87.36(5) . . ?
N5 Ni1 N1 90.59(5) . . ?
N6 Ni1 N4 96.45(5) . . ?
N5 Ni1 N4 80.67(5) . . ?
N1 Ni1 N4 91.69(5) . . ?
N6 Ni1 N2 89.64(6) . . ?
N5 Ni1 N2 92.88(5) . . ?
N1 Ni1 N2 79.66(5) . . ?
N4 Ni1 N2 169.20(5) . . ?
N6 Ni1 N3 88.18(5) . . ?
N5 Ni1 N3 94.03(5) . . ?
N1 Ni1 N3 174.40(5) . . ?
N4 Ni1 N3 92.19(5) . . ?
N2 Ni1 N3 96.92(5) . . ?
C5 C6 C7 114.21(15) . . ?
C18 C17 N9 109.32(12) . . ?
C17 C18 N15 106.03(13) . . ?
N9 C19 N15 111.28(13) . . ?
N9 C19 C20 121.55(13) . . ?
N15 C19 C20 127.16(12) . . ?
N10 C20 C19 107.22(11) . . ?
N10 C21 C22 112.18(14) . . ?
C21 C22 C23 113.85(17) . . ?
N11 C23 C22 116.14(15) . . ?
N11 C24 C25 116.67(14) . . ?
C24 C25 C26 115.98(14) . . ?
N12 C26 C25 113.14(13) . . ?
N12 C28 C29 108.63(11) . . ?
N13 C29 N16 110.99(13) . . ?
N13 C29 C28 122.85(13) . . ?
N16 C29 C28 126.05(13) . . ?
C31 C30 N16 106.18(13) . . ?
C30 C31 N13 109.46(13) . . ?
N14 C32 S2 179.10(15) . . ?
N18 C34 S4 177.58(19) . . ?
C19 N9 C17 105.90(12) . . ?
C19 N9 Ni2 111.79(10) . . ?
C17 N9 Ni2 142.31(10) . . ?
C21 N10 C20 110.54(12) . . ?
C21 N10 Ni2 121.10(11) . . ?
C20 N10 Ni2 108.39(9) . . ?
C27 N11 C24 108.27(12) . . ?
C27 N11 C23 107.78(13) . . ?
C24 N11 C23 105.95(13) . . ?
C27 N11 Ni2 113.59(10) . . ?
C24 N11 Ni2 110.56(10) . . ?
C23 N11 Ni2 110.36(10) . . ?
C28 N12 C26 112.37(12) . . ?
C28 N12 Ni2 112.86(9) . . ?
C26 N12 Ni2 115.80(10) . . ?
C29 N13 C31 105.85(12) . . ?
C29 N13 Ni2 113.01(9) . . ?
C31 N13 Ni2 140.61(10) . . ?
C32 N14 Ni2 166.46(13) . . ?
C19 N15 C18 107.46(12) . . ?
C29 N16 C30 107.51(12) . . ?
N14 Ni2 N13 174.42(5) . . ?
N14 Ni2 N9 88.14(5) . . ?
N13 Ni2 N9 89.07(5) . . ?
N14 Ni2 N12 94.94(5) . . ?
N13 Ni2 N12 80.38(5) . . ?
N9 Ni2 N12 93.11(5) . . ?
N14 Ni2 N10 88.94(5) . . ?
N13 Ni2 N10 95.23(5) . . ?
N9 Ni2 N10 78.38(5) . . ?
N12 Ni2 N10 170.55(5) . . ?
N14 Ni2 N11 88.88(5) . . ?
N13 Ni2 N11 94.26(5) . . ?
N9 Ni2 N11 174.71(5) . . ?
N12 Ni2 N11 91.50(5) . . ?
N10 Ni2 N11 97.20(5) . . ?
N17 C33 S3 179.8(2) . . ?
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
C1 C2 1.363(2) . ?
C1 N1 1.3795(19) . ?
C2 N7 1.376(2) . ?
C3 N1 1.3217(18) . ?
C3 N7 1.3511(19) . ?
C3 C4 1.493(2) . ?
C4 N2 1.478(2) . ?
C5 N2 1.477(2) . ?
C5 C6 1.518(2) . ?
C7 N3 1.494(2) . ?
C7 C6 1.525(2) . ?
C8 N3 1.497(2) . ?
C8 C9 1.519(2) . ?
C9 C10 1.521(2) . ?
C10 N4 1.4827(19) . ?
C11 N3 1.479(2) . ?
C12 N4 1.4850(18) . ?
C12 C13 1.487(2) . ?
C13 N5 1.3231(17) . ?
C13 N8 1.3460(18) . ?
C14 C15 1.363(2) . ?
C14 N8 1.374(2) . ?
C15 N5 1.3813(19) . ?
C16 N6 1.1621(19) . ?
C16 S1 1.6424(15) . ?
N1 Ni1 2.0980(12) . ?
N2 Ni1 2.1382(13) . ?
N3 Ni1 2.1846(13) . ?
N4 Ni1 2.1279(12) . ?
N5 Ni1 2.0606(12) . ?
N6 Ni1 2.0594(14) . ?
C17 C18 1.365(2) . ?
C17 N9 1.3804(18) . ?
C18 N15 1.375(2) . ?
C19 N9 1.3207(17) . ?
C19 N15 1.3458(19) . ?
C19 C20 1.489(2) . ?
C20 N10 1.481(2) . ?
C21 N10 1.478(2) . ?
C21 C22 1.517(3) . ?
C22 C23 1.531(3) . ?
C23 N11 1.498(2) . ?
C24 N11 1.493(2) . ?
C24 C25 1.521(3) . ?
C25 C26 1.523(3) . ?
C26 N12 1.485(2) . ?
C27 N11 1.476(2) . ?
C28 N12 1.4799(19) . ?
C28 C29 1.486(2) . ?
C29 N13 1.3246(17) . ?
C29 N16 1.3480(18) . ?
C30 C31 1.359(2) . ?
C30 N16 1.374(2) . ?
C31 N13 1.3803(19) . ?
C32 N14 1.1621(19) . ?
C32 S2 1.6401(15) . ?
C34 N18 1.147(2) . ?
C34 S4 1.6385(17) . ?
C35 O1 1.407(3) . ?
N9 Ni2 2.1136(12) . ?
N10 Ni2 2.1457(13) . ?
N11 Ni2 2.1760(13) . ?
N12 Ni2 2.1311(12) . ?
N13 Ni2 2.0803(12) . ?
N14 Ni2 2.0605(14) . ?
C33 N17 1.167(3) . ?
C33 S3 1.6351(19) . ?
