#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179255 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/75/4317538.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_4317538
loop_
_publ_author_name
'Sergey V. Kryatov'
'B. Sharmila Mohanraj'
'Vladislav V. Tarasov'
'Olga P. Kryatova'
'Elena V. Rybak-Akimova'
'Bharathi Nuthakki'
'James F. Rusling'
'Richard J. Staples'
'Alexander Y. Nazarenko'
_publ_section_title
;
 Nickel(II) Complexes with Tetra- and Pentadentate Aminopyridine Ligands:
 Synthesis, Structure, Electrochemistry, and Reduction to Nickel(I)
 Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              923
_journal_page_last               930
_journal_paper_doi               10.1021/ic010397n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         Ni(C24N5H31)(ClO4)2
_chemical_formula_sum            'C24 H31 Cl2 N5 Ni O8'
_chemical_formula_weight         647.15
_chemical_name_systematic
; 
  ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   40.638(19)
_cell_length_b                   7.6872(7)
_cell_length_c                   40.183(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11
_cell_volume                     11000(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.462
_diffrn_measured_fraction_theta_max 0.462
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            10701
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        <0.3%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+35.3269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                5848
_reflns_number_total             9743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010397n_1.cif
_cod_data_source_block           al17n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+35.3269P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+35.3269P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11000(6)
_cod_database_code               4317538
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.248242(17) 0.72237(8) -0.116308(16) 0.03740(17) Uani 1 d . . .
N1 N 0.28452(11) 0.5053(5) -0.09646(11) 0.0420(9) Uani 1 d . . .
N2 N 0.27409(12) 0.8787(5) -0.13774(11) 0.0460(10) Uani 1 d . . .
N3 N 0.21388(12) 0.6008(6) -0.16701(11) 0.0500(11) Uani 1 d . . .
N4 N 0.27332(12) 0.8047(6) -0.05839(11) 0.0444(10) Uani 1 d . . .
N5 N 0.20496(12) 0.8958(6) -0.12469(13) 0.0560(12) Uani 1 d . . .
C1 C 0.25261(17) 0.9639(8) -0.05871(17) 0.0630(16) Uani 1 d . . .
H1A H 0.2617 1.0611 -0.0669 0.080 Uiso 1 d R . .
H1B H 0.2567 0.9875 -0.0335 0.080 Uiso 1 d R . .
C2 C 0.21112(17) 0.9390(9) -0.08591(17) 0.0652(17) Uani 1 d . . .
H2A H 0.2017 0.8461 -0.0769 0.080 Uiso 1 d R . .
H2B H 0.1976 1.0431 -0.0870 0.080 Uiso 1 d R . .
C3 C 0.31354(15) 0.8460(8) -0.04260(15) 0.0571(15) Uani 1 d . . .
H3A H 0.3238 0.8821 -0.0166 0.080 Uiso 1 d R . .
H3B H 0.3267 0.7449 -0.0439 0.080 Uiso 1 d R . .
H3C H 0.3162 0.9383 -0.0572 0.080 Uiso 1 d R . .
C11 C 0.30526(15) 0.4490(7) -0.11199(15) 0.0509(13) Uani 1 d . . .
H11A H 0.2997 0.4938 -0.1364 0.080 Uiso 1 d R . .
C12 C 0.33422(15) 0.3315(7) -0.09446(17) 0.0548(14) Uani 1 d . . .
H12A H 0.3482 0.2926 -0.1067 0.080 Uiso 1 d R . .
C13 C 0.34264(16) 0.2708(8) -0.05933(18) 0.0591(15) Uani 1 d . . .
H13A H 0.3633 0.1925 -0.0460 0.080 Uiso 1 d R . .
C14 C 0.32085(16) 0.3220(7) -0.04334(16) 0.0542(14) Uani 1 d . . .
H14A H 0.3263 0.2805 -0.0187 0.080 Uiso 1 d R . .
C15 C 0.29139(14) 0.4364(6) -0.06310(14) 0.0436(12) Uani 1 d . . .
C16 C 0.26466(16) 0.4874(8) -0.04880(16) 0.0547(14) Uani 1 d . . .
H16A H 0.2677 0.4072 -0.0292 0.080 Uiso 1 d R . .
H16B H 0.2395 0.4748 -0.0693 0.080 Uiso 1 d R . .
C17 C 0.26936(17) 0.6702(7) -0.03350(15) 0.0539(14) Uani 1 d . . .
H17A H 0.2480 0.6997 -0.0304 0.080 Uiso 1 d R . .
H17B H 0.2912 0.6739 -0.0089 0.080 Uiso 1 d R . .
C21 C 0.31039(15) 0.8548(7) -0.12760(15) 0.0513(13) Uani 1 d . . .
H21A H 0.3249 0.7811 -0.1062 0.080 Uiso 1 d R . .
C22 C 0.32743(18) 0.9300(8) -0.14631(17) 0.0610(16) Uani 1 d . . .
H22A H 0.3533 0.9057 -0.1385 0.080 Uiso 1 d R . .
C23 C 0.3070(2) 1.0374(9) -0.17592(18) 0.0702(18) Uani 1 d . . .
H23A H 0.3181 1.0909 -0.1897 0.080 Uiso 1 d R . .
C24 C 0.2705(2) 1.0680(8) -0.18604(16) 0.0671(18) Uani 1 d . . .
H24A H 0.2560 1.1465 -0.2065 0.080 Uiso 1 d R . .
C25 C 0.25373(16) 0.9889(7) -0.16691(15) 0.0545(14) Uani 1 d . . .
C26 C 0.21398(18) 1.0226(9) -0.17765(17) 0.0715(18) Uani 1 d . . .
H26A H 0.1993 0.9226 -0.1907 0.080 Uiso 1 d R . .
H26B H 0.2052 1.1190 -0.1950 0.080 Uiso 1 d R . .
C27 C 0.2074(2) 1.0595(9) -0.1438(2) 0.077(2) Uani 1 d . . .
H27A H 0.2279 1.1288 -0.1256 0.080 Uiso 1 d R . .
H27B H 0.1847 1.1252 -0.1522 0.080 Uiso 1 d R . .
C31 C 0.22469(18) 0.5607(8) -0.19283(15) 0.0604(15) Uani 1 d . . .
H31A H 0.2487 0.5998 -0.1890 0.080 Uiso 1 d R . .
C32 C 0.2018(2) 0.4658(9) -0.22490(16) 0.080(2) Uani 1 d . . .
H32A H 0.2100 0.4388 -0.2431 0.080 Uiso 1 d R . .
C33 C 0.1679(2) 0.4105(10) -0.2305(2) 0.093(3) Uani 1 d . . .
H33A H 0.1522 0.3404 -0.2522 0.080 Uiso 1 d R . .
C34 C 0.15634(19) 0.4561(9) -0.2048(2) 0.081(2) Uani 1 d . . .
H34A H 0.1322 0.4197 -0.2085 0.080 Uiso 1 d R . .
C35 C 0.17941(15) 0.5540(8) -0.17309(16) 0.0586(15) Uani 1 d . . .
C36 C 0.16681(16) 0.6256(10) -0.14647(17) 0.0713(19) Uani 1 d . . .
H36A H 0.1836 0.5867 -0.1211 0.080 Uiso 1 d R . .
H36B H 0.1421 0.5827 -0.1535 0.080 Uiso 1 d R . .
C37 C 0.16689(16) 0.8216(10) -0.14688(18) 0.0735(19) Uani 1 d . . .
H37A H 0.1567 0.8594 -0.1728 0.080 Uiso 1 d R . .
H37B H 0.1510 0.8652 -0.1372 0.080 Uiso 1 d R . .
Ni2 Ni 0.500422(18) 0.89722(9) 0.133709(17) 0.04333(19) Uani 1 d . . .
N11 N 0.45221(11) 0.7435(6) 0.10611(12) 0.0459(10) Uani 1 d . . .
N12 N 0.48644(12) 1.1193(6) 0.10191(12) 0.0455(10) Uani 1 d . . .
N13 N 0.52490(12) 0.7865(6) 0.10433(12) 0.0506(11) Uani 1 d . . .
N14 N 0.48210(14) 0.9573(7) 0.17389(13) 0.0607(13) Uani 1 d . . .
N15 N 0.55370(13) 0.9872(7) 0.17668(13) 0.0597(13) Uani 1 d . . .
C4 C 0.5108(2) 1.0689(10) 0.20226(18) 0.079(2) Uani 1 d . . .
H4A H 0.5079 1.0736 0.2246 0.080 Uiso 1 d R . .
H4B H 0.5085 1.1848 0.1925 0.080 Uiso 1 d R . .
C5 C 0.54822(19) 0.9998(10) 0.21171(16) 0.077(2) Uani 1 d . . .
H5A H 0.5675 1.0719 0.2305 0.080 Uiso 1 d R . .
H5B H 0.5506 0.8858 0.2224 0.080 Uiso 1 d R . .
C6 C 0.4449(2) 1.0538(11) 0.1568(2) 0.087(2) Uani 1 d . . .
H6A H 0.4381 1.0776 0.1761 0.080 Uiso 1 d R . .
H6B H 0.4475 1.1613 0.1461 0.080 Uiso 1 d R . .
H6C H 0.4258 0.9841 0.1372 0.080 Uiso 1 d R . .
C41 C 0.42707(16) 0.7469(8) 0.06892(16) 0.0564(14) Uani 1 d . . .
H41A H 0.4325 0.8168 0.0524 0.080 Uiso 1 d R . .
C42 C 0.39414(17) 0.6555(9) 0.05418(19) 0.0680(17) Uani 1 d . . .
H42A H 0.3768 0.6632 0.0275 0.080 Uiso 1 d R . .
C43 C 0.38579(17) 0.5561(9) 0.0768(2) 0.0738(19) Uani 1 d . . .
H43A H 0.3625 0.4936 0.0667 0.080 Uiso 1 d R . .
C44 C 0.41128(18) 0.5472(8) 0.1142(2) 0.0680(17) Uani 1 d . . .
H44A H 0.4065 0.4751 0.1309 0.080 Uiso 1 d R . .
C45 C 0.44458(15) 0.6397(7) 0.12867(16) 0.0517(13) Uani 1 d . . .
C46 C 0.47401(18) 0.6344(9) 0.16950(17) 0.0667(17) Uani 1 d . . .
H46A H 0.4979 0.6152 0.1706 0.080 Uiso 1 d R . .
H46B H 0.4691 0.5371 0.1814 0.080 Uiso 1 d R . .
C47 C 0.4772(2) 0.7976(10) 0.19167(18) 0.078(2) Uani 1 d . . .
H47A H 0.4546 0.8091 0.1934 0.080 Uiso 1 d R . .
H47B H 0.4978 0.7872 0.2170 0.080 Uiso 1 d R . .
C51 C 0.45031(16) 1.1566(8) 0.07773(17) 0.0570(14) Uani 1 d . . .
H51A H 0.4315 1.0961 0.0812 0.080 Uiso 1 d R . .
C52 C 0.43885(19) 1.2747(9) 0.04885(17) 0.0662(16) Uani 1 d . . .
H52A H 0.4126 1.2944 0.0321 0.080 Uiso 1 d R . .
C53 C 0.4655(2) 1.3608(9) 0.04459(18) 0.0732(19) Uani 1 d . . .
H53A H 0.4585 1.4430 0.0243 0.080 Uiso 1 d R . .
C54 C 0.5028(2) 1.3299(9) 0.06935(18) 0.0691(17) Uani 1 d . . .
H54A H 0.5220 1.3915 0.0669 0.080 Uiso 1 d R . .
C55 C 0.51266(16) 1.2115(8) 0.09809(17) 0.0553(14) Uani 1 d . . .
C56 C 0.55386(17) 1.1820(9) 0.12698(18) 0.0681(17) Uani 1 d . . .
H56A H 0.5686 1.2749 0.1250 0.080 Uiso 1 d R . .
H56B H 0.5619 1.0755 0.1206 0.080 Uiso 1 d R . .
C57 C 0.56159(19) 1.1658(9) 0.16774(18) 0.0732(18) Uani 1 d . . .
H57B H 0.5873 1.1957 0.1848 0.080 Uiso 1 d R . .
H57A H 0.5458 1.2475 0.1714 0.080 Uiso 1 d R . .
C61 C 0.51251(16) 0.8125(8) 0.06705(16) 0.0558(14) Uani 1 d . . .
H61A H 0.4890 0.8721 0.0529 0.080 Uiso 1 d R . .
C62 C 0.53144(17) 0.7602(9) 0.04853(18) 0.0695(18) Uani 1 d . . .
H62A H 0.5213 0.7803 0.0218 0.080 Uiso 1 d R . .
C63 C 0.56497(18) 0.6766(10) 0.0688(2) 0.078(2) Uani 1 d . . .
H63A H 0.5793 0.6404 0.0568 0.080 Uiso 1 d R . .
C64 C 0.57851(17) 0.6450(9) 0.1072(2) 0.0675(17) Uani 1 d . . .
H64A H 0.6017 0.5838 0.1218 0.080 Uiso 1 d R . .
C65 C 0.55818(16) 0.7036(8) 0.12437(17) 0.0573(14) Uani 1 d . . .
C66 C 0.57293(17) 0.6898(9) 0.16667(17) 0.0704(19) Uani 1 d . . .
H66A H 0.5938 0.6105 0.1774 0.080 Uiso 1 d R . .
H66B H 0.5536 0.6456 0.1716 0.080 Uiso 1 d R . .
C67 C 0.58485(17) 0.8684(10) 0.18470(18) 0.0740(19) Uani 1 d . . .
H67A H 0.5998 0.8555 0.2117 0.080 Uiso 1 d R . .
H67B H 0.6004 0.9204 0.1755 0.080 Uiso 1 d R . .
Cl1 Cl 0.67560(4) 0.4802(2) 0.20588(4) 0.0612(4) Uani 1 d . . .
O11 O 0.6684(2) 0.5511(10) 0.17183(17) 0.139(3) Uani 1 d . . .
O12 O 0.6748(2) 0.6119(11) 0.2288(2) 0.166(3) Uani 1 d . . .
O13 O 0.70841(17) 0.3821(12) 0.2200(2) 0.156(3) Uani 1 d . . .
O14 O 0.64589(19) 0.3641(9) 0.1977(2) 0.152(3) Uani 1 d . . .
Cl2 Cl 0.41460(4) 0.7976(3) -0.03655(4) 0.0698(4) Uani 1 d . . .
O21 O 0.44975(17) 0.7375(13) -0.0190(2) 0.184(4) Uani 1 d . . .
O22 O 0.4055(3) 0.840(2) -0.07134(19) 0.264(7) Uani 1 d . . .
O23 O 0.3922(3) 0.6579(12) -0.0368(3) 0.202(4) Uani 1 d . . .
O24 O 0.4093(3) 0.9271(11) -0.0168(3) 0.199(4) Uani 1 d . . .
Cl3 Cl 0.16633(4) 0.3929(2) -0.05756(4) 0.0545(4) Uani 1 d . . .
O31 O 0.18061(15) 0.5640(6) -0.05372(16) 0.0936(16) Uani 1 d . . .
O32 O 0.1531(2) 0.3308(8) -0.09426(14) 0.124(2) Uani 1 d . . .
O33 O 0.13867(13) 0.3878(7) -0.04533(17) 0.0978(17) Uani 1 d . . .
O34 O 0.19590(15) 0.2782(8) -0.03342(16) 0.1102(19) Uani 1 d . . .
Cl4 Cl 0.57675(4) 0.4727(2) 0.26689(4) 0.0656(4) Uani 1 d . . .
O41 O 0.58139(18) 0.6447(8) 0.2798(2) 0.134(2) Uani 1 d . . .
O42 O 0.5507(3) 0.4652(12) 0.2307(2) 0.210(5) Uani 1 d . . .
O43 O 0.6083(2) 0.4205(13) 0.2653(3) 0.216(5) Uani 1 d . . .
O44 O 0.5738(5) 0.3704(13) 0.2900(4) 0.314(9) Uani 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 0.0033 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'
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'
N N 0.0061 0.0033 '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
N2 Ni1 N3 95.24(17) . . ?
N2 Ni1 N5 96.90(18) . . ?
N3 Ni1 N5 90.75(19) . . ?
N2 Ni1 N1 102.54(16) . . ?
N3 Ni1 N1 91.86(17) . . ?
N5 Ni1 N1 160.06(17) . . ?
N2 Ni1 N4 102.30(16) . . ?
N3 Ni1 N4 162.30(17) . . ?
N5 Ni1 N4 84.83(17) . . ?
N1 Ni1 N4 86.72(16) . . ?
C15 N1 C11 117.6(4) . . ?
C15 N1 Ni1 117.5(3) . . ?
C11 N1 Ni1 124.1(3) . . ?
C21 N2 C25 118.2(5) . . ?
C21 N2 Ni1 120.4(3) . . ?
C25 N2 Ni1 120.6(4) . . ?
C31 N3 C35 119.7(5) . . ?
C31 N3 Ni1 123.4(4) . . ?
C35 N3 Ni1 116.8(4) . . ?
C3 N4 C1 109.5(4) . . ?
C3 N4 C17 108.3(4) . . ?
C1 N4 C17 109.4(4) . . ?
C3 N4 Ni1 112.3(3) . . ?
C1 N4 Ni1 105.3(3) . . ?
C17 N4 Ni1 111.9(3) . . ?
C37 N5 C2 108.4(5) . . ?
C37 N5 C27 108.9(5) . . ?
C2 N5 C27 109.2(5) . . ?
C37 N5 Ni1 113.8(4) . . ?
C2 N5 Ni1 105.5(3) . . ?
C27 N5 Ni1 110.9(3) . . ?
N4 C1 C2 109.4(5) . . ?
N5 C2 C1 110.5(5) . . ?
N1 C11 C12 123.2(5) . . ?
C13 C12 C11 118.7(5) . . ?
C12 C13 C14 119.2(5) . . ?
C13 C14 C15 119.1(5) . . ?
N1 C15 C14 122.0(5) . . ?
N1 C15 C16 116.0(4) . . ?
C14 C15 C16 122.0(5) . . ?
C15 C16 C17 115.2(5) . . ?
N4 C17 C16 113.8(4) . . ?
N2 C21 C22 123.2(5) . . ?
C23 C22 C21 118.7(6) . . ?
C22 C23 C24 119.2(6) . . ?
C23 C24 C25 121.0(6) . . ?
N2 C25 C24 119.5(5) . . ?
N2 C25 C26 119.1(5) . . ?
C24 C25 C26 121.3(5) . . ?
C25 C26 C27 113.9(5) . . ?
N5 C27 C26 112.4(5) . . ?
N3 C31 C32 121.3(7) . . ?
C33 C32 C31 119.7(7) . . ?
C32 C33 C34 119.0(7) . . ?
C33 C34 C35 120.5(7) . . ?
N3 C35 C34 119.7(6) . . ?
N3 C35 C36 117.1(5) . . ?
C34 C35 C36 123.0(6) . . ?
C35 C36 C37 110.9(5) . . ?
N5 C37 C36 112.8(5) . . ?
N12 Ni2 N13 93.01(18) . . ?
N12 Ni2 N11 103.51(17) . . ?
N13 Ni2 N11 92.88(17) . . ?
N12 Ni2 N14 101.52(18) . . ?
N13 Ni2 N14 165.14(19) . . ?
N11 Ni2 N14 86.80(18) . . ?
N12 Ni2 N15 95.93(18) . . ?
N13 Ni2 N15 90.91(19) . . ?
N11 Ni2 N15 159.96(18) . . ?
N14 Ni2 N15 84.6(2) . . ?
C41 N11 C45 117.4(5) . . ?
C41 N11 Ni2 126.5(4) . . ?
C45 N11 Ni2 115.9(3) . . ?
C51 N12 C55 117.0(5) . . ?
C51 N12 Ni2 120.5(4) . . ?
C55 N12 Ni2 120.9(4) . . ?
C61 N13 C65 117.5(5) . . ?
C61 N13 Ni2 123.5(4) . . ?
C65 N13 Ni2 118.3(4) . . ?
C4 N14 C47 110.8(5) . . ?
C4 N14 C6 108.3(5) . . ?
C47 N14 C6 106.7(5) . . ?
C4 N14 Ni2 106.3(4) . . ?
C47 N14 Ni2 111.3(4) . . ?
C6 N14 Ni2 113.5(4) . . ?
C67 N15 C57 111.3(5) . . ?
C67 N15 C5 109.3(5) . . ?
C57 N15 C5 107.9(5) . . ?
C67 N15 Ni2 114.1(4) . . ?
C57 N15 Ni2 110.8(4) . . ?
C5 N15 Ni2 103.0(3) . . ?
N14 C4 C5 109.1(6) . . ?
C4 C5 N15 112.0(5) . . ?
N11 C41 C42 122.2(6) . . ?
C43 C42 C41 120.6(6) . . ?
C42 C43 C44 118.0(6) . . ?
C43 C44 C45 120.7(6) . . ?
N11 C45 C44 121.0(5) . . ?
N11 C45 C46 115.6(5) . . ?
C44 C45 C46 123.4(5) . . ?
C45 C46 C47 115.0(6) . . ?
N14 C47 C46 113.4(5) . . ?
N12 C51 C52 124.2(6) . . ?
C53 C52 C51 117.9(6) . . ?
C52 C53 C54 119.7(6) . . ?
C55 C54 C53 119.9(6) . . ?
N12 C55 C54 121.2(6) . . ?
N12 C55 C56 118.2(5) . . ?
C54 C55 C56 120.6(5) . . ?
C57 C56 C55 114.5(5) . . ?
N15 C57 C56 112.3(5) . . ?
N13 C61 C62 123.9(6) . . ?
C61 C62 C63 118.4(6) . . ?
C62 C63 C64 119.7(6) . . ?
C65 C64 C63 119.1(6) . . ?
N13 C65 C64 121.5(6) . . ?
N13 C65 C66 116.3(5) . . ?
C64 C65 C66 122.1(5) . . ?
C65 C66 C67 109.6(5) . . ?
N15 C67 C66 114.5(5) . . ?
O11 Cl1 O12 108.2(5) . . ?
O11 Cl1 O13 109.1(5) . . ?
O12 Cl1 O13 116.8(5) . . ?
O11 Cl1 O14 105.8(5) . . ?
O12 Cl1 O14 109.3(5) . . ?
O13 Cl1 O14 107.3(5) . . ?
O22 Cl2 O21 109.5(6) . . ?
O22 Cl2 O24 113.5(8) . . ?
O21 Cl2 O24 112.1(6) . . ?
O22 Cl2 O23 109.7(8) . . ?
O21 Cl2 O23 105.3(6) . . ?
O24 Cl2 O23 106.4(6) . . ?
O32 Cl3 O31 111.4(3) . . ?
O32 Cl3 O33 112.9(4) . . ?
O31 Cl3 O33 109.7(3) . . ?
O32 Cl3 O34 106.2(4) . . ?
O31 Cl3 O34 109.4(4) . . ?
O33 Cl3 O34 107.1(3) . . ?
O44 Cl4 O42 118.1(9) . . ?
O44 Cl4 O43 105.7(8) . . ?
O42 Cl4 O43 101.9(7) . . ?
O44 Cl4 O41 111.0(6) . . ?
O42 Cl4 O41 110.1(5) . . ?
O43 Cl4 O41 109.4(6) . . ?
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 N2 2.040(4) . ?
Ni1 N3 2.057(4) . ?
Ni1 N5 2.101(4) . ?
Ni1 N1 2.112(4) . ?
Ni1 N4 2.138(4) . ?
N1 C15 1.340(6) . ?
N1 C11 1.339(6) . ?
N2 C21 1.340(7) . ?
N2 C25 1.357(6) . ?
N3 C31 1.343(7) . ?
N3 C35 1.350(7) . ?
N4 C3 1.475(7) . ?
N4 C1 1.482(7) . ?
N4 C17 1.500(7) . ?
N5 C37 1.478(8) . ?
N5 C2 1.492(7) . ?
N5 C27 1.502(8) . ?
C1 C2 1.516(8) . ?
C11 C12 1.378(7) . ?
C12 C13 1.365(8) . ?
C13 C14 1.378(8) . ?
C14 C15 1.386(7) . ?
C15 C16 1.505(7) . ?
C16 C17 1.508(8) . ?
C21 C22 1.372(7) . ?
C22 C23 1.355(9) . ?
C23 C24 1.355(9) . ?
C24 C25 1.390(8) . ?
C25 C26 1.480(8) . ?
C26 C27 1.534(9) . ?
C31 C32 1.379(9) . ?
C32 C33 1.355(11) . ?
C33 C34 1.370(11) . ?
C34 C35 1.385(9) . ?
C35 C36 1.496(9) . ?
C36 C37 1.507(10) . ?
Ni2 N12 2.042(4) . ?
Ni2 N13 2.059(4) . ?
Ni2 N11 2.091(4) . ?
Ni2 N14 2.129(5) . ?
Ni2 N15 2.132(5) . ?
N11 C41 1.344(7) . ?
N11 C45 1.351(7) . ?
N12 C51 1.345(7) . ?
N12 C55 1.349(7) . ?
N13 C61 1.346(7) . ?
N13 C65 1.354(7) . ?
N14 C4 1.455(8) . ?
N14 C47 1.481(8) . ?
N14 C6 1.518(8) . ?
N15 C67 1.466(8) . ?
N15 C57 1.492(8) . ?
N15 C5 1.530(8) . ?
C4 C5 1.476(9) . ?
C41 C42 1.368(8) . ?
C42 C43 1.351(9) . ?
C43 C44 1.355(9) . ?
C44 C45 1.384(8) . ?
C45 C46 1.494(8) . ?
C46 C47 1.508(9) . ?
C51 C52 1.367(8) . ?
C52 C53 1.350(9) . ?
C53 C54 1.373(9) . ?
C54 C55 1.370(8) . ?
C55 C56 1.526(8) . ?
C56 C57 1.517(8) . ?
C61 C62 1.363(8) . ?
C62 C63 1.365(9) . ?
C63 C64 1.384(9) . ?
C64 C65 1.383(8) . ?
C65 C66 1.510(8) . ?
C66 C67 1.519(10) . ?
Cl1 O11 1.367(5) . ?
Cl1 O12 1.379(7) . ?
Cl1 O13 1.393(6) . ?
Cl1 O14 1.407(6) . ?
Cl2 O22 1.305(7) . ?
Cl2 O21 1.334(6) . ?
Cl2 O24 1.353(7) . ?
Cl2 O23 1.405(8) . ?
Cl3 O32 1.388(5) . ?
Cl3 O31 1.416(5) . ?
Cl3 O33 1.428(5) . ?
Cl3 O34 1.428(5) . ?
Cl4 O44 1.264(8) . ?
Cl4 O42 1.325(7) . ?
Cl4 O43 1.373(7) . ?
Cl4 O41 1.399(6) . ?
