#------------------------------------------------------------------------------
#$Date: 2022-05-06 18:42:12 +0300 (Fri, 06 May 2022) $
#$Revision: 275113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/31/7013173.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_7013173
loop_
_publ_author_name
'Berry, John F.'
'Albert Cotton, F.'
'Murillo, Carlos A.'
_publ_section_title
;
 Making connections with molecular wires: extending tri-nickel chains
 with axial cyanide, dicyanamide, and phenylacetylide ligands
;
_journal_coden_ASTM              DTARAF
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3015
_journal_page_last               3021
_journal_paper_doi               10.1039/b305258c
_journal_year                    2003
_chemical_formula_moiety         'Ni3(C10H8N3)4(N3C2)2 (CH2Cl2)2.5'
_chemical_formula_sum            'C46.5 H37 Cl5 N18 Ni3'
_chemical_formula_weight         1201.32
_chemical_melting_point          ?
_chemical_name_common            Ni3(dpa)4(NCNCN)2,(CH2Cl2)2.5
_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_method           SHELXL-97
_cell_angle_alpha                102.8300(10)
_cell_angle_beta                 91.261(2)
_cell_angle_gamma                111.5660(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3181(8)
_cell_length_b                   11.9122(9)
_cell_length_c                   20.7918(15)
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     2525.2(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17215
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11074
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0583
_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)+(0.0448P)²+6.6699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                7551
_reflns_number_total             11074
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b305258c.txt
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C46.50 H37 Cl5 N18 Ni3'
_cod_database_code               7013173
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22656(5) 0.71220(5) 0.17815(3) 0.02427(14) Uani 1 1 d . . .
Ni2 Ni 0.10012(5) 0.71420(5) 0.26950(3) 0.01944(12) Uani 1 1 d . . .
Ni3 Ni -0.02418(5) 0.71814(5) 0.36190(3) 0.02194(13) Uani 1 1 d . . .
N1 N 0.1525(4) 0.5209(3) 0.17216(17) 0.0273(8) Uani 1 1 d . . .
N2 N -0.0104(3) 0.5492(3) 0.22953(17) 0.0246(8) Uani 1 1 d . . .
N3 N -0.1697(3) 0.5790(3) 0.29043(18) 0.0257(8) Uani 1 1 d . . .
N4 N 0.0591(4) 0.6965(3) 0.12502(17) 0.0271(8) Uani 1 1 d . . .
N5 N -0.0037(3) 0.7722(3) 0.22498(17) 0.0237(8) Uani 1 1 d . . .
N6 N -0.0564(3) 0.8560(3) 0.32586(17) 0.0240(8) Uani 1 1 d . . .
N7 N 0.2752(3) 0.9037(3) 0.20575(17) 0.0264(8) Uani 1 1 d . . .
N8 N 0.2110(3) 0.8795(3) 0.30809(16) 0.0227(7) Uani 1 1 d . . .
N9 N 0.1473(3) 0.8555(3) 0.41092(17) 0.0240(8) Uani 1 1 d . . .
N10 N 0.3658(3) 0.7317(3) 0.25189(18) 0.0264(8) Uani 1 1 d . . .
N11 N 0.2029(3) 0.6555(3) 0.31452(17) 0.0236(8) Uani 1 1 d . . .
N12 N 0.0397(3) 0.5830(3) 0.37785(17) 0.0238(8) Uani 1 1 d . . .
N13 N 0.3296(4) 0.7028(4) 0.1015(2) 0.0403(10) Uani 1 1 d . A .
N14 N 0.4002(16) 0.6415(15) -0.0073(9) 0.050 Uiso 0.330(13) 1 d P A 1
N14A N 0.4406(16) 0.6263(13) 0.0137(8) 0.050 Uiso 0.421(13) 1 d P A 2
N14B N 0.501(2) 0.667(2) 0.0402(11) 0.050 Uiso 0.249(11) 1 d P A 3
N15 N 0.6022(7) 0.7439(8) -0.0463(3) 0.102(3) Uani 1 1 d . A .
N16 N -0.1344(4) 0.7216(3) 0.43896(19) 0.0294(8) Uani 1 1 d . B .
N17 N -0.276(5) 0.752(5) 0.519(3) 0.050 Uiso 0.126(14) 1 d P B 1
N17A N -0.342(2) 0.658(4) 0.4819(12) 0.050 Uiso 0.33(4) 1 d P B 2
N17B N -0.3247(17) 0.703(3) 0.4927(10) 0.050 Uiso 0.55(4) 1 d P B 3
N18 N -0.3936(5) 0.6364(6) 0.5941(3) 0.0663(15) Uani 1 1 d . B .
C1 C 0.3851(7) 0.6793(6) 0.0595(3) 0.0607(18) Uani 1 1 d . . .
C2 C 0.5267(7) 0.7001(7) -0.0170(3) 0.0633(18) Uani 1 1 d . . .
C3 C -0.2196(5) 0.7061(5) 0.4665(3) 0.0407(12) Uani 1 1 d . . .
C4 C -0.3572(5) 0.6614(6) 0.5457(3) 0.0469(14) Uani 1 1 d . . .
C11 C 0.0410(4) 0.4675(4) 0.1966(2) 0.0256(9) Uani 1 1 d . . .
C12 C -0.0093(5) 0.3395(4) 0.1926(3) 0.0392(12) Uani 1 1 d . . .
H12A H -0.0869 0.3032 0.2085 0.047 Uiso 1 1 calc R . .
C13 C 0.0566(6) 0.2682(5) 0.1653(3) 0.0457(13) Uani 1 1 d . . .
H13A H 0.0233 0.1828 0.1618 0.055 Uiso 1 1 calc R . .
C14 C 0.1734(5) 0.3239(5) 0.1428(2) 0.0407(12) Uani 1 1 d . . .
H14A H 0.2205 0.2772 0.1251 0.049 Uiso 1 1 calc R . .
C15 C 0.2175(5) 0.4487(4) 0.1473(2) 0.0319(10) Uani 1 1 d . . .
H15A H 0.2960 0.4861 0.1326 0.038 Uiso 1 1 calc R . .
C31 C -0.1392(4) 0.5148(4) 0.2356(2) 0.0263(9) Uani 1 1 d . . .
C32 C -0.2357(5) 0.4277(4) 0.1857(2) 0.0379(11) Uani 1 1 d . . .
H32A H -0.2146 0.3837 0.1480 0.046 Uiso 1 1 calc R . .
C33 C -0.3615(5) 0.4083(5) 0.1935(3) 0.0490(14) Uani 1 1 d . . .
H33A H -0.4260 0.3508 0.1610 0.059 Uiso 1 1 calc R . .
C34 C -0.3920(5) 0.4738(5) 0.2493(3) 0.0459(13) Uani 1 1 d . . .
H34A H -0.4767 0.4616 0.2552 0.055 Uiso 1 1 calc R . .
C35 C -0.2939(4) 0.5575(4) 0.2958(3) 0.0342(11) Uani 1 1 d . . .
H35A H -0.3144 0.6023 0.3335 0.041 Uiso 1 1 calc R . .
C41 C -0.0298(4) 0.7300(4) 0.1568(2) 0.0269(9) Uani 1 1 d . . .
C42 C -0.1451(5) 0.7133(5) 0.1217(2) 0.0378(12) Uani 1 1 d . . .
H42A H -0.2069 0.7347 0.1442 0.045 Uiso 1 1 calc R . .
C43 C -0.1663(6) 0.6653(5) 0.0543(3) 0.0521(16) Uani 1 1 d . . .
H43A H -0.2420 0.6543 0.0305 0.062 Uiso 1 1 calc R . .
C44 C -0.0727(6) 0.6333(5) 0.0220(3) 0.0505(15) Uani 1 1 d . . .
H44A H -0.0842 0.6012 -0.0237 0.061 Uiso 1 1 calc R . .
C45 C 0.0364(5) 0.6499(5) 0.0588(2) 0.0381(12) Uani 1 1 d . . .
H45A H 0.0985 0.6279 0.0369 0.046 Uiso 1 1 calc R . .
C61 C -0.0446(4) 0.8586(4) 0.2614(2) 0.0239(9) Uani 1 1 d . . .
C62 C -0.0614(4) 0.9544(4) 0.2377(2) 0.0305(10) Uani 1 1 d . . .
H62A H -0.0564 0.9547 0.1931 0.037 Uiso 1 1 calc R . .
C63 C -0.0854(5) 1.0471(4) 0.2807(2) 0.0342(11) Uani 1 1 d . . .
H63A H -0.0965 1.1107 0.2654 0.041 Uiso 1 1 calc R . .
C64 C -0.0929(5) 1.0456(4) 0.3469(2) 0.0335(11) Uani 1 1 d . . .
H64A H -0.1077 1.1083 0.3769 0.040 Uiso 1 1 calc R . .
C65 C -0.0779(4) 0.9493(4) 0.3670(2) 0.0267(9) Uani 1 1 d . . .
H65A H -0.0829 0.9483 0.4115 0.032 Uiso 1 1 calc R . .
C71 C 0.2611(4) 0.9586(4) 0.2676(2) 0.0248(9) Uani 1 1 d . . .
C72 C 0.2863(4) 1.0867(4) 0.2853(2) 0.0320(10) Uani 1 1 d . . .
H72A H 0.2762 1.1243 0.3279 0.038 Uiso 1 1 calc R . .
C73 C 0.3255(5) 1.1562(5) 0.2399(3) 0.0416(13) Uani 1 1 d . . .
H73A H 0.3425 1.2411 0.2516 0.050 Uiso 1 1 calc R . .
C74 C 0.3398(5) 1.0991(5) 0.1763(3) 0.0412(12) Uani 1 1 d . . .
H74A H 0.3668 1.1446 0.1447 0.049 Uiso 1 1 calc R . .
C75 C 0.3129(5) 0.9740(5) 0.1616(2) 0.0361(11) Uani 1 1 d . . .
H75A H 0.3210 0.9352 0.1188 0.043 Uiso 1 1 calc R . .
C91 C 0.2381(4) 0.9183(4) 0.3763(2) 0.0233(9) Uani 1 1 d . . .
C92 C 0.3546(4) 1.0103(4) 0.4092(2) 0.0309(10) Uani 1 1 d . . .
H92A H 0.4169 1.0524 0.3852 0.037 Uiso 1 1 calc R . .
C93 C 0.3759(5) 1.0376(4) 0.4770(2) 0.0351(11) Uani 1 1 d . . .
H93A H 0.4517 1.1000 0.4994 0.042 Uiso 1 1 calc R . .
C94 C 0.2839(5) 0.9717(4) 0.5124(2) 0.0341(11) Uani 1 1 d . . .
H94A H 0.2974 0.9879 0.5583 0.041 Uiso 1 1 calc R . .
C95 C 0.1728(4) 0.8823(4) 0.4775(2) 0.0306(10) Uani 1 1 d . . .
H95A H 0.1115 0.8374 0.5010 0.037 Uiso 1 1 calc R . .
C101 C 0.3314(4) 0.6948(4) 0.3076(2) 0.0246(9) Uani 1 1 d . . .
C102 C 0.4254(4) 0.7080(4) 0.3576(2) 0.0295(10) Uani 1 1 d . . .
H10A H 0.4015 0.6819 0.3960 0.035 Uiso 1 1 calc R . .
C103 C 0.5521(4) 0.7596(4) 0.3490(2) 0.0352(11) Uani 1 1 d . . .
H10B H 0.6149 0.7685 0.3815 0.042 Uiso 1 1 calc R . .
C104 C 0.5862(5) 0.7983(5) 0.2917(3) 0.0394(12) Uani 1 1 d . . .
H10C H 0.6716 0.8336 0.2850 0.047 Uiso 1 1 calc R . .
C105 C 0.4909(4) 0.7834(4) 0.2452(2) 0.0349(11) Uani 1 1 d . . .
H10D H 0.5137 0.8104 0.2069 0.042 Uiso 1 1 calc R . .
C121 C 0.1448(4) 0.5721(4) 0.35174(19) 0.0229(9) Uani 1 1 d . . .
C122 C 0.1821(5) 0.4744(4) 0.3582(2) 0.0330(10) Uani 1 1 d . . .
H12B H 0.2545 0.4675 0.3405 0.040 Uiso 1 1 calc R . .
C123 C 0.1100(5) 0.3897(4) 0.3910(3) 0.0376(12) Uani 1 1 d . . .
H12C H 0.1330 0.3240 0.3951 0.045 Uiso 1 1 calc R . .
C124 C 0.0032(5) 0.4009(4) 0.4181(2) 0.0370(11) Uani 1 1 d . . .
H12D H -0.0460 0.3445 0.4409 0.044 Uiso 1 1 calc R . .
C125 C -0.0273(5) 0.4986(4) 0.4100(2) 0.0314(10) Uani 1 1 d . . .
H12E H -0.0990 0.5067 0.4281 0.038 Uiso 1 1 calc R . .
C1S C -0.3614(6) 1.2984(6) 0.3687(3) 0.068(2) Uani 1 1 d D . .
H1SA H -0.4477 1.2947 0.3606 0.082 Uiso 1 1 calc R . .
H1SB H -0.3028 1.3729 0.3578 0.082 Uiso 1 1 calc R . .
Cl1 Cl -0.3467(2) 1.1667(3) 0.31752(15) 0.1162(9) Uani 1 1 d D . .
Cl2 Cl -0.32762(17) 1.3067(2) 0.45303(11) 0.0880(7) Uani 1 1 d D . .
C2S C -0.0887(8) 0.9370(19) 0.0039(8) 0.149(11) Uani 0.50 1 d PD . .
H2SA H -0.1532 0.9558 0.0291 0.179 Uiso 0.50 1 calc PR . .
H2SB H -0.1227 0.8485 -0.0172 0.179 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.0523(2) 0.97627(19) 0.05838(10) 0.0859(6) Uani 1 1 d D . .
C3S C -0.3842(16) 1.0417(18) 0.0784(9) 0.147(8) Uiso 0.57 1 d PD C 1
H3SA H -0.4420 0.9689 0.0458 0.177 Uiso 0.57 1 calc PR C 1
H3SB H -0.4353 1.0806 0.1043 0.177 Uiso 0.57 1 calc PR C 1
Cl4 Cl -0.2960(4) 0.9929(4) 0.1327(2) 0.0897(13) Uiso 0.57 1 d PD C 1
Cl5 Cl -0.2809(4) 1.1494(3) 0.03607(19) 0.0771(10) Uiso 0.57 1 d PD C 1
C3SA C -0.2785(19) 1.0285(17) 0.0596(7) 0.087(6) Uiso 0.43 1 d PD D 2
H3SC H -0.1866 1.0594 0.0583 0.104 Uiso 0.43 1 calc PR D 2
H3SD H -0.3186 0.9465 0.0295 0.104 Uiso 0.43 1 calc PR D 2
Cl4A Cl -0.3221(6) 1.0311(6) 0.1434(3) 0.0990(19) Uiso 0.43 1 d PD D 2
Cl5A Cl -0.3453(7) 1.1340(6) 0.0441(3) 0.110(2) Uiso 0.43 1 d PD D 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'
Cl Cl 0.1484 0.1585 '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
N13 Ni1 N7 99.10(16) . . ?
N13 Ni1 N10 97.27(16) . . ?
N7 Ni1 N10 89.16(14) . . ?
N13 Ni1 N1 95.72(16) . . ?
N7 Ni1 N1 165.14(15) . . ?
N10 Ni1 N1 87.84(14) . . ?
N13 Ni1 N4 97.66(16) . . ?
N7 Ni1 N4 88.09(14) . . ?
N10 Ni1 N4 165.07(15) . . ?
N1 Ni1 N4 91.08(14) . . ?
N13 Ni1 Ni2 177.59(13) . . ?
N7 Ni1 Ni2 83.31(10) . . ?
N10 Ni1 Ni2 82.59(10) . . ?
N1 Ni1 Ni2 81.87(11) . . ?
N4 Ni1 Ni2 82.51(10) . . ?
N8 Ni2 N2 179.10(16) . . ?
N8 Ni2 N5 89.98(15) . . ?
N2 Ni2 N5 89.57(15) . . ?
N8 Ni2 N11 90.25(15) . . ?
N2 Ni2 N11 90.20(15) . . ?
N5 Ni2 N11 179.50(17) . . ?
N8 Ni2 Ni1 89.20(11) . . ?
N2 Ni2 Ni1 90.02(11) . . ?
N5 Ni2 Ni1 90.59(11) . . ?
N11 Ni2 Ni1 89.86(11) . . ?
N8 Ni2 Ni3 90.16(11) . . ?
N2 Ni2 Ni3 90.62(11) . . ?
N5 Ni2 Ni3 89.75(11) . . ?
N11 Ni2 Ni3 89.81(11) . . ?
Ni1 Ni2 Ni3 179.28(3) . . ?
N16 Ni3 N12 98.53(14) . . ?
N16 Ni3 N9 98.51(15) . . ?
N12 Ni3 N9 89.55(13) . . ?
N16 Ni3 N6 96.76(14) . . ?
N12 Ni3 N6 164.69(14) . . ?
N9 Ni3 N6 87.31(13) . . ?
N16 Ni3 N3 96.74(15) . . ?
N12 Ni3 N3 88.99(13) . . ?
N9 Ni3 N3 164.73(14) . . ?
N6 Ni3 N3 90.11(13) . . ?
N16 Ni3 Ni2 178.34(11) . . ?
N12 Ni3 Ni2 82.67(10) . . ?
N9 Ni3 Ni2 82.63(10) . . ?
N6 Ni3 Ni2 82.07(10) . . ?
N3 Ni3 Ni2 82.11(10) . . ?
C15 N1 C11 118.3(4) . . ?
C15 N1 Ni1 121.2(3) . . ?
C11 N1 Ni1 120.5(3) . . ?
C11 N2 C31 122.9(4) . . ?
C11 N2 Ni2 118.6(3) . . ?
C31 N2 Ni2 118.5(3) . . ?
C35 N3 C31 118.3(4) . . ?
C35 N3 Ni3 121.3(3) . . ?
C31 N3 Ni3 120.2(3) . . ?
C45 N4 C41 118.5(4) . . ?
C45 N4 Ni1 120.9(3) . . ?
C41 N4 Ni1 120.6(3) . . ?
C61 N5 C41 123.0(3) . . ?
C61 N5 Ni2 118.3(3) . . ?
C41 N5 Ni2 118.6(3) . . ?
C65 N6 C61 118.9(4) . . ?
C65 N6 Ni3 120.9(3) . . ?
C61 N6 Ni3 120.0(3) . . ?
C71 N7 C75 118.7(4) . . ?
C71 N7 Ni1 119.9(3) . . ?
C75 N7 Ni1 121.2(3) . . ?
C71 N8 C91 122.0(4) . . ?
C71 N8 Ni2 119.1(3) . . ?
C91 N8 Ni2 118.8(3) . . ?
C95 N9 C91 118.3(4) . . ?
C95 N9 Ni3 121.1(3) . . ?
C91 N9 Ni3 120.6(3) . . ?
C101 N10 C105 119.0(4) . . ?
C101 N10 Ni1 120.2(3) . . ?
C105 N10 Ni1 120.8(3) . . ?
C101 N11 C121 122.8(3) . . ?
C101 N11 Ni2 119.0(3) . . ?
C121 N11 Ni2 118.2(3) . . ?
C125 N12 C121 118.3(4) . . ?
C125 N12 Ni3 120.7(3) . . ?
C121 N12 Ni3 120.8(3) . . ?
C1 N13 Ni1 169.2(5) . . ?
C2 N14 C1 109.4(12) . . ?
C1 N14A C2 117.4(11) . . ?
C2 N14B C1 109.7(15) . . ?
C3 N16 Ni3 160.7(4) . . ?
C4 N17 C3 114(3) . . ?
C4 N17A C3 117.1(18) . . ?
C3 N17B C4 122.7(10) . . ?
N13 C1 N14A 166.6(9) . . ?
N13 C1 N14 153.8(11) . . ?
N14A C1 N14 30.6(7) . . ?
N13 C1 N14B 147.2(12) . . ?
N14A C1 N14B 33.2(9) . . ?
N14 C1 N14B 59.0(12) . . ?
N15 C2 N14A 168.2(10) . . ?
N15 C2 N14B 145.5(13) . . ?
N14A C2 N14B 34.6(9) . . ?
N15 C2 N14 153.0(11) . . ?
N14A C2 N14 30.7(7) . . ?
N14B C2 N14 61.6(12) . . ?
N16 C3 N17B 168.3(8) . . ?
N16 C3 N17A 161.5(16) . . ?
N17B C3 N17A 21.3(9) . . ?
N16 C3 N17 148(2) . . ?
N17B C3 N17 31.7(19) . . ?
N17A C3 N17 50(2) . . ?
N18 C4 N17B 170.5(11) . . ?
N18 C4 N17A 163.3(18) . . ?
N17B C4 N17A 21.6(10) . . ?
N18 C4 N17 145(2) . . ?
N17B C4 N17 32.0(19) . . ?
N17A C4 N17 52(3) . . ?
N1 C11 N2 115.1(4) . . ?
N1 C11 C12 120.8(4) . . ?
N2 C11 C12 123.9(4) . . ?
C13 C12 C11 119.6(5) . . ?
C12 C13 C14 119.6(5) . . ?
C15 C14 C13 118.4(5) . . ?
N1 C15 C14 123.3(5) . . ?
N3 C31 N2 115.8(4) . . ?
N3 C31 C32 120.4(4) . . ?
N2 C31 C32 123.5(4) . . ?
C33 C32 C31 119.3(5) . . ?
C34 C33 C32 120.1(5) . . ?
C35 C34 C33 117.9(5) . . ?
N3 C35 C34 124.0(5) . . ?
N4 C41 N5 115.8(4) . . ?
N4 C41 C42 120.6(4) . . ?
N5 C41 C42 123.5(4) . . ?
C43 C42 C41 119.9(5) . . ?
C42 C43 C44 118.8(5) . . ?
C45 C44 C43 118.7(5) . . ?
N4 C45 C44 123.5(5) . . ?
N6 C61 N5 115.8(4) . . ?
N6 C61 C62 120.1(4) . . ?
N5 C61 C62 123.9(4) . . ?
C63 C62 C61 119.6(4) . . ?
C62 C63 C64 119.7(4) . . ?
C65 C64 C63 118.2(4) . . ?
N6 C65 C64 123.5(4) . . ?
N7 C71 N8 115.6(4) . . ?
N7 C71 C72 120.2(4) . . ?
N8 C71 C72 124.0(4) . . ?
C73 C72 C71 120.1(5) . . ?
C72 C73 C74 119.5(5) . . ?
C75 C74 C73 118.0(4) . . ?
N7 C75 C74 123.5(5) . . ?
N9 C91 N8 115.5(4) . . ?
N9 C91 C92 120.7(4) . . ?
N8 C91 C92 123.6(4) . . ?
C93 C92 C91 119.5(4) . . ?
C92 C93 C94 119.8(4) . . ?
C95 C94 C93 118.0(4) . . ?
N9 C95 C94 123.7(4) . . ?
N10 C101 N11 116.0(4) . . ?
N10 C101 C102 120.4(4) . . ?
N11 C101 C102 123.4(4) . . ?
C103 C102 C101 119.3(4) . . ?
C102 C103 C104 119.7(4) . . ?
C105 C104 C103 118.3(4) . . ?
N10 C105 C104 123.4(5) . . ?
N12 C121 N11 115.2(3) . . ?
N12 C121 C122 120.7(4) . . ?
N11 C121 C122 123.8(4) . . ?
C123 C122 C121 119.0(5) . . ?
C122 C123 C124 120.5(4) . . ?
C125 C124 C123 117.4(4) . . ?
N12 C125 C124 124.2(5) . . ?
Cl1 C1S Cl2 110.9(4) . . ?
Cl3 C2S Cl3 110.0(4) . 2_575 ?
C2S Cl3 C2S 70.0(4) . 2_575 ?
Cl5 C3S Cl4 112.3(9) . . ?
Cl5A C3SA Cl4A 96.6(8) . . ?
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 N13 2.003(4) . ?
Ni1 N7 2.078(4) . ?
Ni1 N10 2.087(3) . ?
Ni1 N1 2.092(4) . ?
Ni1 N4 2.099(4) . ?
Ni1 Ni2 2.4044(8) . ?
Ni2 N8 1.879(3) . ?
Ni2 N2 1.882(3) . ?
Ni2 N5 1.883(3) . ?
Ni2 N11 1.887(3) . ?
Ni2 Ni3 2.4082(8) . ?
Ni3 N16 2.054(4) . ?
Ni3 N12 2.075(3) . ?
Ni3 N9 2.079(3) . ?
Ni3 N6 2.090(3) . ?
Ni3 N3 2.112(4) . ?
N1 C15 1.353(6) . ?
N1 C11 1.355(6) . ?
N2 C11 1.375(5) . ?
N2 C31 1.378(5) . ?
N3 C35 1.346(6) . ?
N3 C31 1.352(6) . ?
N4 C45 1.346(6) . ?
N4 C41 1.348(6) . ?
N5 C61 1.367(5) . ?
N5 C41 1.380(5) . ?
N6 C65 1.346(5) . ?
N6 C61 1.355(5) . ?
N7 C71 1.349(5) . ?
N7 C75 1.350(5) . ?
N8 C71 1.379(5) . ?
N8 C91 1.381(5) . ?
N9 C95 1.349(5) . ?
N9 C91 1.356(5) . ?
N10 C101 1.343(5) . ?
N10 C105 1.345(6) . ?
N11 C101 1.377(5) . ?
N11 C121 1.379(5) . ?
N12 C125 1.340(5) . ?
N12 C121 1.355(5) . ?
N13 C1 1.131(7) . ?
N14 C2 1.385(17) . ?
N14 C1 1.396(17) . ?
N14A C1 1.324(14) . ?
N14A C2 1.332(14) . ?
N14B C2 1.34(2) . ?
N14B C1 1.44(2) . ?
N15 C2 1.100(8) . ?
N16 C3 1.110(6) . ?
N17 C4 1.36(4) . ?
N17 C3 1.39(4) . ?
N17A C4 1.34(2) . ?
N17A C3 1.37(2) . ?
N17B C3 1.312(13) . ?
N17B C4 1.315(13) . ?
N18 C4 1.153(7) . ?
C11 C12 1.400(6) . ?
C12 C13 1.367(7) . ?
C13 C14 1.388(7) . ?
C14 C15 1.364(7) . ?
C31 C32 1.409(6) . ?
C32 C33 1.375(7) . ?
C33 C34 1.373(8) . ?
C34 C35 1.369(7) . ?
C41 C42 1.407(6) . ?
C42 C43 1.370(7) . ?
C43 C44 1.390(8) . ?
C44 C45 1.363(7) . ?
C61 C62 1.410(6) . ?
C62 C63 1.373(6) . ?
C63 C64 1.385(7) . ?
C64 C65 1.368(6) . ?
C71 C72 1.404(6) . ?
C72 C73 1.366(6) . ?
C73 C74 1.388(7) . ?
C74 C75 1.367(7) . ?
C91 C92 1.405(6) . ?
C92 C93 1.369(6) . ?
C93 C94 1.388(7) . ?
C94 C95 1.369(6) . ?
C101 C102 1.412(6) . ?
C102 C103 1.371(7) . ?
C103 C104 1.383(7) . ?
C104 C105 1.367(7) . ?
C121 C122 1.407(6) . ?
C122 C123 1.369(7) . ?
C123 C124 1.382(7) . ?
C124 C125 1.371(6) . ?
C1S Cl1 1.755(6) . ?
C1S Cl2 1.761(6) . ?
C2S Cl3 1.785(5) . ?
C2S Cl3 1.794(5) 2_575 ?
Cl3 C2S 1.794(5) 2_575 ?
C3S Cl5 1.797(12) . ?
C3S Cl4 1.810(12) . ?
C3SA Cl5A 1.766(12) . ?
C3SA Cl4A 1.818(12) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-06T18:40:00+03:00
'Updated bibliographic information.'
