#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005311.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_7005311
loop_
_publ_author_name
'Ismayilov, Rayyat Huseyn'
'Wang, Wen-Zhen'
'Lee, Gene-Hsiang'
'Wang, Rui-Ren'
'Liu, Isiah Po-Chun'
'Yeh, Chen-Yu'
'Peng, Shie-Ming'
_publ_section_title
;
 New versatile ligand family, pyrazine-modulated
 oligo-alpha-pyridylamino ligands, from coordination polymer to
 extended metal atom chains.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2898
_journal_page_last               2907
_journal_paper_doi               10.1039/b700533d
_journal_year                    2007
_chemical_formula_sum            'C35.25 H32 Cl2.5 N20 Ni3 O0.75'
_chemical_formula_weight         1012.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0440(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2247(3)
_cell_length_b                   10.3082(2)
_cell_length_c                   21.5836(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4066.91(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42288
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9312
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+2.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                5403
_reflns_number_total             9312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700533d.txt
_cod_data_source_block           ic10670
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4066.90(13)
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C35.25 H32 Cl2.50 N20 Ni3 O0.75'
_cod_database_code               7005311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39625(3) 0.22965(5) 0.29296(2) 0.02732(15) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.23362(7) 0.2500 0.02460(18) Uani 1 2 d S . .
Cl1 Cl 0.29640(6) 0.22476(11) 0.32970(5) 0.0382(3) Uani 1 1 d . . .
N1 N 0.34197(19) 0.2972(3) 0.19982(16) 0.0289(8) Uani 1 1 d . . .
N2 N 0.45342(18) 0.3633(3) 0.18988(15) 0.0261(8) Uani 1 1 d . . .
N3 N 0.56434(19) 0.4160(3) 0.17453(15) 0.0281(8) Uani 1 1 d . . .
N4 N 0.2691(2) 0.3695(4) 0.07125(17) 0.0383(9) Uani 1 1 d . . .
N5 N 0.5103(2) 0.6592(3) 0.12458(17) 0.0368(9) Uani 1 1 d . . .
N6 N 0.38679(19) 0.0406(3) 0.25516(16) 0.0289(8) Uani 1 1 d . . .
N7 N 0.45505(18) 0.1042(3) 0.18908(15) 0.0256(8) Uani 1 1 d . . .
N8 N 0.5248(2) 0.1634(3) 0.12323(16) 0.0295(8) Uani 1 1 d . . .
N9 N 0.3733(2) -0.2100(3) 0.20376(18) 0.0366(9) Uani 1 1 d . . .
N10 N 0.4134(2) 0.0906(4) 0.01120(17) 0.0423(10) Uani 1 1 d . . .
C1 C 0.2692(2) 0.2780(4) 0.1721(2) 0.0333(10) Uani 1 1 d . . .
H1A H 0.2420 0.2386 0.1971 0.040 Uiso 1 1 calc R . .
C2 C 0.2336(3) 0.3138(4) 0.1090(2) 0.0375(11) Uani 1 1 d . . .
H2A H 0.1825 0.2988 0.0915 0.045 Uiso 1 1 calc R . .
C3 C 0.3398(2) 0.3886(4) 0.0976(2) 0.0333(10) Uani 1 1 d . . .
H3A H 0.3663 0.4266 0.0716 0.040 Uiso 1 1 calc R . .
C4 C 0.3785(2) 0.3547(4) 0.16306(19) 0.0288(9) Uani 1 1 d . . .
C5 C 0.4946(2) 0.4509(4) 0.16886(19) 0.0276(9) Uani 1 1 d . . .
C6 C 0.4703(3) 0.5757(4) 0.1460(2) 0.0327(10) Uani 1 1 d . . .
H6A H 0.4229 0.6018 0.1458 0.039 Uiso 1 1 calc R . .
C7 C 0.5780(3) 0.6198(4) 0.1279(2) 0.0384(11) Uani 1 1 d . . .
H7A H 0.6079 0.6751 0.1117 0.046 Uiso 1 1 calc R . .
C8 C 0.6052(2) 0.5021(4) 0.15408(19) 0.0317(10) Uani 1 1 d . . .
H8A H 0.6544 0.4806 0.1579 0.038 Uiso 1 1 calc R . .
C9 C 0.3537(2) -0.0538(4) 0.2777(2) 0.0330(10) Uani 1 1 d . . .
H9A H 0.3352 -0.0357 0.3128 0.040 Uiso 1 1 calc R . .
C10 C 0.3457(2) -0.1764(4) 0.2516(2) 0.0355(11) Uani 1 1 d . . .
H10A H 0.3198 -0.2395 0.2679 0.043 Uiso 1 1 calc R . .
C11 C 0.4077(2) -0.1179(4) 0.1825(2) 0.0333(10) Uani 1 1 d . . .
H11A H 0.4284 -0.1384 0.1491 0.040 Uiso 1 1 calc R . .
C12 C 0.4151(2) 0.0097(4) 0.20727(19) 0.0280(9) Uani 1 1 d . . .
C13 C 0.4624(2) 0.1088(4) 0.1275(2) 0.0283(9) Uani 1 1 d . . .
C14 C 0.4073(3) 0.0717(4) 0.0704(2) 0.0358(11) Uani 1 1 d . . .
H14A H 0.3643 0.0317 0.0742 0.043 Uiso 1 1 calc R . .
C15 C 0.4755(3) 0.1458(4) 0.0082(2) 0.0382(11) Uani 1 1 d . . .
H15A H 0.4815 0.1606 -0.0333 0.046 Uiso 1 1 calc R . .
C16 C 0.5303(3) 0.1815(4) 0.0628(2) 0.0357(11) Uani 1 1 d . . .
H16A H 0.5734 0.2199 0.0583 0.043 Uiso 1 1 calc R . .
Ni3 Ni -0.01476(3) 0.70549(5) 0.13361(2) 0.02321(14) Uani 1 1 d . . .
Ni4 Ni 0.0000 0.70347(7) 0.2500 0.02077(17) Uani 1 2 d S . .
Cl2 Cl -0.02882(6) 0.70887(10) 0.02368(5) 0.0330(3) Uani 1 1 d . . .
N11 N 0.02915(18) 0.8936(3) 0.15525(15) 0.0255(8) Uani 1 1 d . . .
N12 N 0.07232(18) 0.8335(3) 0.26405(14) 0.0233(7) Uani 1 1 d . . .
N13 N 0.11946(18) 0.7680(3) 0.37193(15) 0.0246(7) Uani 1 1 d . . .
N14 N 0.0964(2) 1.1366(3) 0.18449(17) 0.0403(10) Uani 1 1 d . . .
N15 N 0.2618(2) 0.8259(4) 0.37208(17) 0.0389(9) Uani 1 1 d . . .
N16 N -0.05359(18) 0.5176(3) 0.13903(14) 0.0251(8) Uani 1 1 d . . .
N17 N -0.07207(17) 0.5730(3) 0.23723(14) 0.0227(7) Uani 1 1 d . . .
N18 N -0.09206(18) 0.6357(3) 0.33315(14) 0.0240(7) Uani 1 1 d . . .
N19 N -0.1056(2) 0.2669(3) 0.14578(18) 0.0399(10) Uani 1 1 d . . .
N20 N -0.23875(19) 0.5584(3) 0.28563(17) 0.0324(8) Uani 1 1 d . . .
C17 C 0.0223(3) 0.9851(4) 0.1094(2) 0.0354(11) Uani 1 1 d . . .
H17A H -0.0070 0.9673 0.0659 0.042 Uiso 1 1 calc R . .
C18 C 0.0565(3) 1.1035(4) 0.1234(2) 0.0451(13) Uani 1 1 d . . .
H18A H 0.0518 1.1638 0.0890 0.054 Uiso 1 1 calc R . .
C19 C 0.1009(2) 1.0492(4) 0.2302(2) 0.0309(10) Uani 1 1 d . . .
H19A H 0.1269 1.0709 0.2740 0.037 Uiso 1 1 calc R . .
C20 C 0.0689(2) 0.9247(4) 0.21697(18) 0.0245(9) Uani 1 1 d . . .
C21 C 0.1318(2) 0.8228(4) 0.31947(18) 0.0227(9) Uani 1 1 d . . .
C22 C 0.2037(2) 0.8529(4) 0.3214(2) 0.0319(10) Uani 1 1 d . . .
H22A H 0.2111 0.8948 0.2848 0.038 Uiso 1 1 calc R . .
C23 C 0.2481(3) 0.7695(5) 0.4231(2) 0.0381(11) Uani 1 1 d . . .
H23A H 0.2880 0.7479 0.4604 0.046 Uiso 1 1 calc R . .
C24 C 0.1779(2) 0.7418(4) 0.42327(19) 0.0314(10) Uani 1 1 d . . .
H24A H 0.1709 0.7031 0.4608 0.038 Uiso 1 1 calc R . .
C25 C -0.0563(2) 0.4281(4) 0.09284(19) 0.0327(10) Uani 1 1 d . . .
H25A H -0.0392 0.4504 0.0574 0.039 Uiso 1 1 calc R . .
C26 C -0.0828(3) 0.3067(4) 0.0958(2) 0.0395(12) Uani 1 1 d . . .
H26A H -0.0854 0.2477 0.0613 0.047 Uiso 1 1 calc R . .
C27 C -0.1028(2) 0.3539(4) 0.1915(2) 0.0319(10) Uani 1 1 d . . .
H27A H -0.1182 0.3290 0.2276 0.038 Uiso 1 1 calc R . .
C28 C -0.0782(2) 0.4814(4) 0.18900(17) 0.0234(9) Uani 1 1 d . . .
C29 C -0.1186(2) 0.5772(4) 0.27428(18) 0.0250(9) Uani 1 1 d . . .
C30 C -0.1924(2) 0.5372(4) 0.2524(2) 0.0301(10) Uani 1 1 d . . .
H30A H -0.2096 0.4930 0.2119 0.036 Uiso 1 1 calc R . .
C31 C -0.2115(2) 0.6189(4) 0.3437(2) 0.0323(10) Uani 1 1 d . . .
H31A H -0.2431 0.6367 0.3688 0.039 Uiso 1 1 calc R . .
C32 C -0.1400(2) 0.6549(4) 0.36713(19) 0.0275(9) Uani 1 1 d . . .
H32A H -0.1230 0.6950 0.4088 0.033 Uiso 1 1 calc R . .
O1 O 0.2526(3) 0.8331(6) 0.0332(3) 0.1125(19) Uiso 0.75 1 d PD A 1
C33 C 0.2944(6) 0.6610(8) -0.0115(5) 0.092(3) Uiso 0.75 1 d PD A 1
H33A H 0.3260 0.6372 -0.0377 0.138 Uiso 0.75 1 calc PR A 1
H33B H 0.2498 0.6082 -0.0248 0.138 Uiso 0.75 1 calc PR A 1
H33C H 0.3205 0.6455 0.0347 0.138 Uiso 0.75 1 calc PR A 1
C34 C 0.2739(6) 0.8058(8) -0.0219(4) 0.093(3) Uiso 0.75 1 d PD A 1
H34A H 0.3164 0.8592 -0.0229 0.111 Uiso 0.75 1 calc PR A 1
H34B H 0.2332 0.8197 -0.0627 0.111 Uiso 0.75 1 calc PR A 1
C35 C 0.2113(6) 0.9408(10) 0.0037(5) 0.084(4) Uiso 0.75 1 d PD A 1
H35A H 0.1767 0.9164 -0.0392 0.101 Uiso 0.75 1 calc PR A 1
H35B H 0.2437 1.0103 -0.0030 0.101 Uiso 0.75 1 calc PR A 1
C36 C 0.1696(8) 0.9873(15) 0.0489(7) 0.170(7) Uiso 0.75 1 d PD A 1
H36B H 0.1542 1.0774 0.0385 0.256 Uiso 0.75 1 calc PR A 1
H36C H 0.2014 0.9819 0.0942 0.256 Uiso 0.75 1 calc PR A 1
H36D H 0.1264 0.9326 0.0433 0.256 Uiso 0.75 1 calc PR A 1
C37 C 0.2526(3) 0.8331(6) 0.0332(3) 0.1125(19) Uiso 0.25 1 d PD B 2
H37A H 0.2147 0.7660 0.0296 0.135 Uiso 0.25 1 calc PR B 2
H37B H 0.2765 0.8422 0.0807 0.135 Uiso 0.25 1 calc PR B 2
Cl3 Cl 0.3154(4) 0.7411(7) 0.0157(4) 0.083(2) Uiso 0.25 1 d PD B 2
Cl4 Cl 0.2000(7) 0.9619(10) 0.0213(7) 0.123(4) Uiso 0.25 1 d PD 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'
O O 0.0106 0.0060 '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
N1 Ni1 N8 164.25(14) . 2_655 ?
N1 Ni1 N6 88.74(13) . . ?
N8 Ni1 N6 89.15(13) 2_655 . ?
N1 Ni1 N3 92.16(13) . 2_655 ?
N8 Ni1 N3 85.39(13) 2_655 2_655 ?
N6 Ni1 N3 163.01(13) . 2_655 ?
N1 Ni1 Cl1 96.81(10) . . ?
N8 Ni1 Cl1 98.94(10) 2_655 . ?
N6 Ni1 Cl1 97.64(10) . . ?
N3 Ni1 Cl1 99.10(10) 2_655 . ?
N1 Ni1 Ni2 81.48(10) . . ?
N8 Ni1 Ni2 82.77(10) 2_655 . ?
N6 Ni1 Ni2 81.43(9) . . ?
N3 Ni1 Ni2 81.93(9) 2_655 . ?
Cl1 Ni1 Ni2 178.05(4) . . ?
N7 Ni2 N7 89.85(19) 2_655 . ?
N7 Ni2 N2 90.26(14) 2_655 2_655 ?
N7 Ni2 N2 178.77(14) . 2_655 ?
N7 Ni2 N2 178.77(14) 2_655 . ?
N7 Ni2 N2 90.26(14) . . ?
N2 Ni2 N2 89.7(2) 2_655 . ?
N7 Ni2 Ni1 88.57(10) 2_655 . ?
N7 Ni2 Ni1 90.07(10) . . ?
N2 Ni2 Ni1 91.16(10) 2_655 . ?
N2 Ni2 Ni1 90.20(10) . . ?
N7 Ni2 Ni1 90.07(10) 2_655 2_655 ?
N7 Ni2 Ni1 88.57(10) . 2_655 ?
N2 Ni2 Ni1 90.20(10) 2_655 2_655 ?
N2 Ni2 Ni1 91.16(10) . 2_655 ?
Ni1 Ni2 Ni1 178.08(4) . 2_655 ?
C4 N1 C1 117.4(4) . . ?
C4 N1 Ni1 121.3(3) . . ?
C1 N1 Ni1 121.2(3) . . ?
C5 N2 C4 122.7(3) . . ?
C5 N2 Ni2 119.7(3) . . ?
C4 N2 Ni2 117.1(3) . . ?
C8 N3 C5 117.1(4) . . ?
C8 N3 Ni1 121.6(3) . 2_655 ?
C5 N3 Ni1 121.0(3) . 2_655 ?
C3 N4 C2 116.9(4) . . ?
C6 N5 C7 116.2(4) . . ?
C9 N6 C12 117.3(4) . . ?
C9 N6 Ni1 122.0(3) . . ?
C12 N6 Ni1 120.7(3) . . ?
C12 N7 C13 122.3(3) . . ?
C12 N7 Ni2 118.7(3) . . ?
C13 N7 Ni2 119.1(3) . . ?
C13 N8 C16 117.3(4) . . ?
C13 N8 Ni1 120.0(3) . 2_655 ?
C16 N8 Ni1 122.5(3) . 2_655 ?
C11 N9 C10 116.2(4) . . ?
C14 N10 C15 116.8(4) . . ?
N1 C1 C2 121.8(4) . . ?
N4 C2 C1 121.8(4) . . ?
N4 C3 C4 123.0(4) . . ?
N1 C4 N2 116.6(4) . . ?
N1 C4 C3 119.0(4) . . ?
N2 C4 C3 124.0(4) . . ?
N3 C5 N2 116.9(4) . . ?
N3 C5 C6 119.1(4) . . ?
N2 C5 C6 123.9(4) . . ?
N5 C6 C5 123.4(4) . . ?
N5 C7 C8 121.9(4) . . ?
N3 C8 C7 122.1(4) . . ?
N6 C9 C10 121.9(4) . . ?
N9 C10 C9 122.1(4) . . ?
N9 C11 C12 122.9(4) . . ?
N6 C12 N7 116.6(4) . . ?
N6 C12 C11 119.6(4) . . ?
N7 C12 C11 123.6(4) . . ?
N8 C13 N7 115.9(4) . . ?
N8 C13 C14 119.8(4) . . ?
N7 C13 C14 124.1(4) . . ?
N10 C14 C13 122.3(4) . . ?
N10 C15 C16 122.2(4) . . ?
N8 C16 C15 121.6(4) . . ?
N13 Ni3 N18 163.67(12) 2 2 ?
N13 Ni3 N16 86.25(13) 2 . ?
N18 Ni3 N16 89.53(13) 2 . ?
N13 Ni3 N11 92.38(13) 2 . ?
N18 Ni3 N11 87.52(13) 2 . ?
N16 Ni3 N11 164.64(12) . . ?
N13 Ni3 Cl2 97.66(9) 2 . ?
N18 Ni3 Cl2 98.55(9) 2 . ?
N16 Ni3 Cl2 98.14(9) . . ?
N11 Ni3 Cl2 97.21(9) . . ?
N13 Ni3 Ni4 82.17(9) 2 . ?
N18 Ni3 Ni4 81.63(8) 2 . ?
N16 Ni3 Ni4 82.20(8) . . ?
N11 Ni3 Ni4 82.46(8) . . ?
Cl2 Ni3 Ni4 179.62(4) . . ?
N12 Ni4 N12 89.5(2) . 2 ?
N12 Ni4 N17 90.69(14) . 2 ?
N12 Ni4 N17 179.19(13) 2 2 ?
N12 Ni4 N17 179.19(13) . . ?
N12 Ni4 N17 90.69(14) 2 . ?
N17 Ni4 N17 89.2(2) 2 . ?
N12 Ni4 Ni3 89.06(9) . 2 ?
N12 Ni4 Ni3 90.25(9) 2 2 ?
N17 Ni4 Ni3 90.55(9) 2 2 ?
N17 Ni4 Ni3 90.14(9) . 2 ?
N12 Ni4 Ni3 90.25(9) . . ?
N12 Ni4 Ni3 89.06(9) 2 . ?
N17 Ni4 Ni3 90.14(9) 2 . ?
N17 Ni4 Ni3 90.55(9) . . ?
Ni3 Ni4 Ni3 179.02(4) 2 . ?
C17 N11 C20 117.1(4) . . ?
C17 N11 Ni3 122.7(3) . . ?
C20 N11 Ni3 120.1(3) . . ?
C20 N12 C21 122.3(3) . . ?
C20 N12 Ni4 120.3(3) . . ?
C21 N12 Ni4 117.0(2) . . ?
C24 N13 C21 117.3(3) . . ?
C24 N13 Ni3 122.3(3) . 2 ?
C21 N13 Ni3 119.9(3) . 2 ?
C19 N14 C18 116.4(4) . . ?
C22 N15 C23 115.9(4) . . ?
C25 N16 C28 117.2(3) . . ?
C25 N16 Ni3 121.6(3) . . ?
C28 N16 Ni3 121.1(2) . . ?
C29 N17 C28 122.8(3) . . ?
C29 N17 Ni4 118.2(2) . . ?
C28 N17 Ni4 118.9(3) . . ?
C29 N18 C32 116.7(3) . . ?
C29 N18 Ni3 121.4(3) . 2 ?
C32 N18 Ni3 121.7(3) . 2 ?
C27 N19 C26 116.3(4) . . ?
C30 N20 C31 116.4(4) . . ?
N11 C17 C18 122.0(4) . . ?
N14 C18 C17 121.9(4) . . ?
N14 C19 C20 123.1(4) . . ?
N11 C20 N12 116.8(3) . . ?
N11 C20 C19 119.4(3) . . ?
N12 C20 C19 123.7(3) . . ?
N13 C21 N12 116.6(3) . . ?
N13 C21 C22 119.6(4) . . ?
N12 C21 C22 123.5(3) . . ?
N15 C22 C21 123.2(4) . . ?
N15 C23 C24 122.2(4) . . ?
N13 C24 C23 121.8(4) . . ?
N16 C25 C26 121.6(4) . . ?
N19 C26 C25 122.4(4) . . ?
N19 C27 C28 122.9(4) . . ?
N16 C28 N17 116.2(3) . . ?
N16 C28 C27 119.5(3) . . ?
N17 C28 C27 124.2(3) . . ?
N18 C29 N17 115.9(4) . . ?
N18 C29 C30 119.4(4) . . ?
N17 C29 C30 124.4(3) . . ?
N20 C30 C29 123.1(4) . . ?
N20 C31 C32 121.9(4) . . ?
N18 C32 C31 122.4(4) . . ?
C35 O1 C34 92.8(7) . . ?
O1 C34 C33 101.5(7) . . ?
O1 C35 C36 107.3(9) . . ?
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 N1 2.077(3) . ?
Ni1 N8 2.084(3) 2_655 ?
Ni1 N6 2.099(3) . ?
Ni1 N3 2.104(3) 2_655 ?
Ni1 Cl1 2.2934(12) . ?
Ni1 Ni2 2.4464(5) . ?
Ni2 N7 1.885(3) 2_655 ?
Ni2 N7 1.885(3) . ?
Ni2 N2 1.885(3) 2_655 ?
Ni2 N2 1.885(3) . ?
Ni2 Ni1 2.4464(5) 2_655 ?
N1 C4 1.350(5) . ?
N1 C1 1.355(5) . ?
N2 C5 1.368(5) . ?
N2 C4 1.378(5) . ?
N3 C8 1.346(5) . ?
N3 C5 1.356(5) . ?
N3 Ni1 2.104(3) 2_655 ?
N4 C3 1.316(5) . ?
N4 C2 1.343(6) . ?
N5 C6 1.327(5) . ?
N5 C7 1.344(6) . ?
N6 C9 1.334(5) . ?
N6 C12 1.347(5) . ?
N7 C12 1.371(5) . ?
N7 C13 1.381(5) . ?
N8 C13 1.353(5) . ?
N8 C16 1.353(5) . ?
N8 Ni1 2.084(3) 2_655 ?
N9 C11 1.317(5) . ?
N9 C10 1.344(5) . ?
N10 C14 1.333(5) . ?
N10 C15 1.342(6) . ?
C1 C2 1.372(6) . ?
C3 C4 1.422(6) . ?
C5 C6 1.406(6) . ?
C7 C8 1.371(6) . ?
C9 C10 1.372(6) . ?
C11 C12 1.410(6) . ?
C13 C14 1.406(6) . ?
C15 C16 1.366(6) . ?
Ni3 N13 2.081(3) 2 ?
Ni3 N18 2.082(3) 2 ?
Ni3 N16 2.092(3) . ?
Ni3 N11 2.108(3) . ?
Ni3 Cl2 2.3035(10) . ?
Ni3 Ni4 2.4393(5) . ?
Ni4 N12 1.887(3) . ?
Ni4 N12 1.887(3) 2 ?
Ni4 N17 1.889(3) 2 ?
Ni4 N17 1.889(3) . ?
Ni4 Ni3 2.4393(5) 2 ?
N11 C17 1.344(5) . ?
N11 C20 1.353(5) . ?
N12 C20 1.370(5) . ?
N12 C21 1.380(5) . ?
N13 C24 1.339(5) . ?
N13 C21 1.350(5) . ?
N13 Ni3 2.081(3) 2 ?
N14 C19 1.318(5) . ?
N14 C18 1.348(6) . ?
N15 C22 1.328(5) . ?
N15 C23 1.342(5) . ?
N16 C25 1.347(5) . ?
N16 C28 1.357(5) . ?
N17 C29 1.373(5) . ?
N17 C28 1.383(5) . ?
N18 C29 1.355(5) . ?
N18 C32 1.359(5) . ?
N18 Ni3 2.082(3) 2 ?
N19 C27 1.321(5) . ?
N19 C26 1.348(5) . ?
N20 C30 1.324(5) . ?
N20 C31 1.351(5) . ?
C17 C18 1.375(6) . ?
C19 C20 1.414(6) . ?
C21 C22 1.404(6) . ?
C23 C24 1.379(6) . ?
C25 C26 1.361(6) . ?
C27 C28 1.404(6) . ?
C29 C30 1.411(6) . ?
C31 C32 1.360(6) . ?
O1 C35 1.397(8) . ?
O1 C34 1.401(7) . ?
C33 C34 1.543(8) . ?
C35 C36 1.519(9) . ?
