#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008632.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_7008632
loop_
_publ_author_name
'Weyhermüller, Thomas'
'Wagner, Rita'
'Khanra, Sumit'
'Chaudhuri, Phalguni'
_publ_section_title
;
 A magnetostructural study of linear NiII MnIII NiII, NiII CrIII NiII
 and triangular Ni(II)3 species containing
 (pyridine-2-aldoximato)nickel(II) unit as a building block.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2539
_journal_page_last               2546
_journal_paper_doi               10.1039/b505302a
_journal_year                    2005
_chemical_formula_analytical     '[C36 H31 N12 Ni3 O6], ClO4, CH3CN'
_chemical_formula_sum            'C38 H34 Cl N13 Ni3 O10'
_chemical_formula_weight         1044.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.13(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1498(3)
_cell_length_b                   15.8194(3)
_cell_length_c                   23.9548(6)
_cell_measurement_reflns_used    142301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.91
_cell_volume                     4130.9(2)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'ω-scan, 1071 images at 1 deg. and 30 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106567
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         13132
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+4.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_obs         0.0726
_reflns_number_observed          11275
_reflns_number_total             13148
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b505302a.txt
_cod_data_source_block           3
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+4.6892P] 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^)+(0.0212P)^2^+4.6892P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008632
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.30602(2) 0.661138(13) 0.169383(9) 0.01208(5) Uani 1 d . .
Ni2 Ni 0.41995(2) 0.745564(13) 0.068749(9) 0.01275(5) Uani 1 d . .
Ni3 Ni 0.07885(2) 0.765044(13) 0.089683(9) 0.01251(5) Uani 1 d . .
N1 N 0.34559(13) 0.67571(9) 0.25926(6) 0.0151(3) Uani 1 d . .
C2 C 0.2784(2) 0.65284(12) 0.29697(8) 0.0193(3) Uani 1 d . .
H2 H 0.1961(2) 0.63509(12) 0.28300(8) 0.023 Uiso 1 calc R .
C3 C 0.3235(2) 0.65391(13) 0.35552(8) 0.0235(4) Uani 1 d . .
H3 H 0.2739(2) 0.63572(13) 0.38098(8) 0.028 Uiso 1 calc R .
C4 C 0.4426(2) 0.68210(13) 0.37625(8) 0.0225(4) Uani 1 d . .
H4 H 0.4752(2) 0.68448(13) 0.41619(8) 0.027 Uiso 1 calc R .
C5 C 0.5131(2) 0.70666(12) 0.33791(8) 0.0196(3) Uani 1 d . .
H5 H 0.5943(2) 0.72703(12) 0.35110(8) 0.024 Uiso 1 calc R .
C6 C 0.4628(2) 0.70098(11) 0.27947(7) 0.0161(3) Uani 1 d . .
C7 C 0.5337(2) 0.71963(11) 0.23646(7) 0.0171(3) Uani 1 d . .
H7 H 0.6135(2) 0.74365(11) 0.24616(7) 0.020 Uiso 1 calc R .
N8 N 0.48202(13) 0.70168(9) 0.18425(6) 0.0147(3) Uani 1 d . .
O9 O 0.54184(11) 0.71926(8) 0.14303(5) 0.0173(2) Uani 1 d . .
N11 N 0.32932(13) 0.53120(9) 0.18706(6) 0.0142(3) Uani 1 d . .
C12 C 0.4327(2) 0.48609(11) 0.19919(7) 0.0164(3) Uani 1 d . .
H12 H 0.5060(2) 0.51035(11) 0.19202(7) 0.020 Uiso 1 calc R .
C13 C 0.4375(2) 0.40482(11) 0.22196(8) 0.0199(3) Uani 1 d . .
H13 H 0.5117(2) 0.37339(11) 0.22867(8) 0.024 Uiso 1 calc R .
C14 C 0.3317(2) 0.37061(11) 0.23467(8) 0.0208(4) Uani 1 d . .
H14 H 0.3336(2) 0.31667(11) 0.25226(8) 0.025 Uiso 1 calc R .
C15 C 0.2229(2) 0.41629(11) 0.22133(7) 0.0184(3) Uani 1 d . .
H15 H 0.1490(2) 0.39355(11) 0.22889(7) 0.022 Uiso 1 calc R .
C16 C 0.2240(2) 0.49628(11) 0.19660(7) 0.0152(3) Uani 1 d . .
C17 C 0.1136(2) 0.54721(11) 0.17863(8) 0.0169(3) Uani 1 d . .
H17 H 0.0342(2) 0.52611(11) 0.17951(8) 0.020 Uiso 1 calc R .
N18 N 0.13058(13) 0.62313(9) 0.16138(6) 0.0145(3) Uani 1 d . .
O19 O 0.03429(11) 0.67262(8) 0.14183(5) 0.0172(2) Uani 1 d . .
N21 N 0.50328(13) 0.86266(9) 0.06584(6) 0.0151(3) Uani 1 d . .
C22 C 0.5874(2) 0.88572(12) 0.03618(8) 0.0192(3) Uani 1 d . .
H22 H 0.6141(2) 0.84496(12) 0.01230(8) 0.023 Uiso 1 calc R .
C23 C 0.6375(2) 0.96644(13) 0.03874(8) 0.0230(4) Uani 1 d . .
H23 H 0.6978(2) 0.98027(13) 0.01748(8) 0.028 Uiso 1 calc R .
C24 C 0.5978(2) 1.02610(13) 0.07287(8) 0.0242(4) Uani 1 d . .
H24 H 0.6302(2) 1.08184(13) 0.07538(8) 0.029 Uiso 1 calc R .
C25 C 0.5097(2) 1.00351(12) 0.10350(8) 0.0215(4) Uani 1 d . .
H25 H 0.4808(2) 1.04366(12) 0.12708(8) 0.026 Uiso 1 calc R .
C26 C 0.4645(2) 0.92139(11) 0.09913(7) 0.0157(3) Uani 1 d . .
C27 C 0.3713(2) 0.89269(11) 0.13007(7) 0.0162(3) Uani 1 d . .
H27 H 0.3441(2) 0.92764(11) 0.15718(7) 0.019 Uiso 1 calc R .
N28 N 0.32877(13) 0.81809(9) 0.11856(6) 0.0132(3) Uani 1 d . .
O29 O 0.24574(11) 0.78775(7) 0.14857(5) 0.0134(2) Uani 1 d . .
N31 N 0.52023(14) 0.66520(9) 0.02785(7) 0.0178(3) Uani 1 d . .
C32 C 0.6149(2) 0.61648(12) 0.05320(8) 0.0214(4) Uani 1 d . .
H32 H 0.6504(2) 0.62572(12) 0.09237(8) 0.026 Uiso 1 calc R .
C33 C 0.6626(2) 0.55309(13) 0.02410(9) 0.0268(4) Uani 1 d . .
H33 H 0.7294(2) 0.51948(13) 0.04313(9) 0.032 Uiso 1 calc R .
C34 C 0.6115(2) 0.53964(12) -0.03288(10) 0.0283(4) Uani 1 d . .
H34 H 0.6423(2) 0.49631(12) -0.05348(10) 0.034 Uiso 1 calc R .
C35 C 0.5141(2) 0.59045(12) -0.05985(9) 0.0244(4) Uani 1 d . .
H35 H 0.4784(2) 0.58285(12) -0.09917(9) 0.029 Uiso 1 calc R .
C36 C 0.4703(2) 0.65254(11) -0.02802(8) 0.0194(3) Uani 1 d . .
C37 C 0.3661(2) 0.70655(11) -0.05219(8) 0.0187(3) Uani 1 d . .
H37 H 0.3296(2) 0.70506(11) -0.09176(8) 0.022 Uiso 1 calc R .
N38 N 0.32558(14) 0.75645(9) -0.01767(6) 0.0163(3) Uani 1 d . .
O39 O 0.22807(12) 0.80469(9) -0.04258(6) 0.0204(3) Uani 1 d D .
H39 H 0.2153(47) 0.8430(31) -0.0168(19) 0.026 Uiso 0.50 d PD .
N41 N -0.04676(13) 0.72176(10) 0.01909(6) 0.0160(3) Uani 1 d . .
C42 C -0.1612(2) 0.74955(12) -0.00018(8) 0.0193(3) Uani 1 d . .
H42 H -0.1912(2) 0.79374(12) 0.02001(8) 0.023 Uiso 1 calc R .
C43 C -0.2380(2) 0.71656(13) -0.04846(8) 0.0225(4) Uani 1 d . .
H43 H -0.3189(2) 0.73771(13) -0.06105(8) 0.027 Uiso 1 calc R .
C44 C -0.1942(2) 0.65209(14) -0.07793(8) 0.0240(4) Uani 1 d . .
H44 H -0.2451(2) 0.62811(14) -0.11092(8) 0.029 Uiso 1 calc R .
C45 C -0.0753(2) 0.62288(13) -0.05885(8) 0.0230(4) Uani 1 d . .
H45 H -0.0434(2) 0.57899(13) -0.07856(8) 0.028 Uiso 1 calc R .
C46 C -0.0036(2) 0.65951(12) -0.00998(7) 0.0177(3) Uani 1 d . .
C47 C 0.1229(2) 0.63314(11) 0.01356(7) 0.0178(3) Uani 1 d . .
H47 H 0.1598(2) 0.58731(11) -0.00219(7) 0.021 Uiso 1 calc R .
N48 N 0.18114(13) 0.67524(9) 0.05656(6) 0.0139(3) Uani 1 d . .
O49 O 0.29746(11) 0.64935(7) 0.08117(5) 0.0138(2) Uani 1 d . .
N51 N -0.04484(13) 0.84016(9) 0.12057(6) 0.0166(3) Uani 1 d . .
C52 C -0.1308(2) 0.81294(12) 0.14787(8) 0.0192(3) Uani 1 d . .
H52 H -0.1429(2) 0.75378(12) 0.15074(8) 0.023 Uiso 1 calc R .
C53 C -0.2032(2) 0.86755(13) 0.17218(8) 0.0217(4) Uani 1 d . .
H53 H -0.2651(2) 0.84636(13) 0.19030(8) 0.026 Uiso 1 calc R .
C54 C -0.1827(2) 0.95367(13) 0.16928(8) 0.0224(4) Uani 1 d . .
H54 H -0.2264(2) 0.99237(13) 0.18793(8) 0.027 Uiso 1 calc R .
C55 C -0.0981(2) 0.98294(12) 0.13896(8) 0.0222(4) Uani 1 d . .
H55 H -0.0850(2) 1.04188(12) 0.13546(8) 0.027 Uiso 1 calc R .
C56 C -0.0323(2) 0.92448(11) 0.11367(7) 0.0181(3) Uani 1 d . .
C57 C 0.0485(2) 0.94849(12) 0.07605(8) 0.0208(3) Uani 1 d . .
H57 H 0.0628(2) 1.00616(12) 0.06847(8) 0.025 Uiso 1 calc R .
N58 N 0.10066(14) 0.88777(10) 0.05313(7) 0.0199(3) Uani 1 d . .
O59 O 0.16924(13) 0.91396(9) 0.01673(6) 0.0249(3) Uani 1 d D .
H59 H 0.1823(49) 0.8645(29) 0.0000(22) 0.032 Uiso 0.50 d PD .
N60 N 0.4874(2) 0.21015(13) 0.14779(10) 0.0375(4) Uani 1 d . .
C61 C 0.5431(2) 0.18660(12) 0.19021(10) 0.0259(4) Uani 1 d . .
C62 C 0.6115(2) 0.1540(2) 0.24403(10) 0.0383(5) Uani 1 d . .
H62A H 0.5645(8) 0.1629(11) 0.2738(2) 0.057 Uiso 1 calc R .
H62B H 0.6903(8) 0.1836(8) 0.2545(4) 0.057 Uiso 1 calc R .
H62C H 0.6262(15) 0.0933(3) 0.2402(2) 0.057 Uiso 1 calc R .
Cl70 Cl 0.80327(4) 0.42428(3) 0.18700(2) 0.02144(9) Uani 1 d . .
O71 O 0.72356(15) 0.49670(11) 0.18191(8) 0.0373(4) Uani 1 d . .
O72 O 0.89967(14) 0.43324(10) 0.23726(7) 0.0333(3) Uani 1 d . .
O73 O 0.8558(2) 0.41885(11) 0.13705(7) 0.0372(4) Uani 1 d . .
O74 O 0.73368(14) 0.34818(10) 0.19147(6) 0.0294(3) 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'
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
N18 Ni1 N8 175.24(6) . . ?
N18 Ni1 O49 92.28(5) . . ?
N8 Ni1 O49 92.43(5) . . ?
N18 Ni1 N11 78.70(6) . . ?
N8 Ni1 N11 101.54(6) . . ?
O49 Ni1 N11 95.35(5) . . ?
N18 Ni1 N1 96.88(6) . . ?
N8 Ni1 N1 78.43(6) . . ?
O49 Ni1 N1 170.70(5) . . ?
N11 Ni1 N1 84.90(5) . . ?
N18 Ni1 O29 90.35(5) . . ?
N8 Ni1 O29 89.42(5) . . ?
O49 Ni1 O29 84.44(4) . . ?
N11 Ni1 O29 169.04(5) . . ?
N1 Ni1 O29 97.08(5) . . ?
O9 Ni2 N28 85.88(5) . . ?
O9 Ni2 N31 87.74(6) . . ?
N28 Ni2 N31 173.10(6) . . ?
O9 Ni2 N21 89.46(5) . . ?
N28 Ni2 N21 78.62(6) . . ?
N31 Ni2 N21 103.98(6) . . ?
O9 Ni2 O49 93.56(5) . . ?
N28 Ni2 O49 84.70(5) . . ?
N31 Ni2 O49 93.08(5) . . ?
N21 Ni2 O49 162.79(5) . . ?
O9 Ni2 N38 165.69(5) . . ?
N28 Ni2 N38 108.32(6) . . ?
N31 Ni2 N38 78.15(6) . . ?
N21 Ni2 N38 91.63(6) . . ?
O49 Ni2 N38 89.61(5) . . ?
O19 Ni3 N51 85.80(5) . . ?
O19 Ni3 N41 93.02(5) . . ?
N51 Ni3 N41 95.42(6) . . ?
O19 Ni3 N48 88.16(5) . . ?
N51 Ni3 N48 170.91(6) . . ?
N41 Ni3 N48 78.10(6) . . ?
O19 Ni3 O29 90.38(5) . . ?
N51 Ni3 O29 102.87(5) . . ?
N41 Ni3 O29 161.59(5) . . ?
N48 Ni3 O29 83.94(5) . . ?
O19 Ni3 N58 161.46(5) . . ?
N51 Ni3 N58 76.69(6) . . ?
N41 Ni3 N58 94.61(6) . . ?
N48 Ni3 N58 109.94(6) . . ?
O29 Ni3 N58 87.69(5) . . ?
C2 N1 C6 118.2(2) . . ?
C2 N1 Ni1 129.04(12) . . ?
C6 N1 Ni1 112.01(11) . . ?
N1 C2 C3 122.9(2) . . ?
C2 C3 C4 118.8(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 118.8(2) . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 115.69(15) . . ?
C5 C6 C7 122.2(2) . . ?
N8 C7 C6 116.3(2) . . ?
C7 N8 O9 118.70(14) . . ?
C7 N8 Ni1 117.25(12) . . ?
O9 N8 Ni1 123.63(11) . . ?
N8 O9 Ni2 110.08(10) . . ?
C12 N11 C16 118.89(15) . . ?
C12 N11 Ni1 129.09(12) . . ?
C16 N11 Ni1 110.87(11) . . ?
N11 C12 C13 122.6(2) . . ?
C14 C13 C12 118.8(2) . . ?
C13 C14 C15 119.2(2) . . ?
C14 C15 C16 118.9(2) . . ?
N11 C16 C15 121.6(2) . . ?
N11 C16 C17 115.54(15) . . ?
C15 C16 C17 122.9(2) . . ?
N18 C17 C16 115.77(15) . . ?
C17 N18 O19 119.70(14) . . ?
C17 N18 Ni1 116.72(12) . . ?
O19 N18 Ni1 123.52(10) . . ?
N18 O19 Ni3 110.66(9) . . ?
C22 N21 C26 118.1(2) . . ?
C22 N21 Ni2 128.84(13) . . ?
C26 N21 Ni2 113.03(11) . . ?
N21 C22 C23 123.1(2) . . ?
C24 C23 C22 118.6(2) . . ?
C23 C24 C25 119.1(2) . . ?
C26 C25 C24 119.1(2) . . ?
N21 C26 C25 122.0(2) . . ?
N21 C26 C27 115.64(15) . . ?
C25 C26 C27 122.3(2) . . ?
N28 C27 C26 116.5(2) . . ?
C27 N28 O29 118.01(14) . . ?
C27 N28 Ni2 115.50(11) . . ?
O29 N28 Ni2 125.12(10) . . ?
N28 O29 Ni3 107.80(9) . . ?
N28 O29 Ni1 103.66(9) . . ?
Ni3 O29 Ni1 100.70(5) . . ?
C32 N31 C36 118.9(2) . . ?
C32 N31 Ni2 126.09(13) . . ?
C36 N31 Ni2 114.09(12) . . ?
N31 C32 C33 122.3(2) . . ?
C34 C33 C32 119.1(2) . . ?
C33 C34 C35 119.2(2) . . ?
C36 C35 C34 118.7(2) . . ?
N31 C36 C35 121.8(2) . . ?
N31 C36 C37 115.7(2) . . ?
C35 C36 C37 122.5(2) . . ?
N38 C37 C36 117.4(2) . . ?
C37 N38 O39 114.65(15) . . ?
C37 N38 Ni2 113.98(12) . . ?
O39 N38 Ni2 131.33(11) . . ?
C42 N41 C46 118.6(2) . . ?
C42 N41 Ni3 127.26(12) . . ?
C46 N41 Ni3 114.11(12) . . ?
N41 C42 C43 122.8(2) . . ?
C44 C43 C42 118.6(2) . . ?
C43 C44 C45 119.5(2) . . ?
C44 C45 C46 118.5(2) . . ?
N41 C46 C45 122.1(2) . . ?
N41 C46 C47 115.29(15) . . ?
C45 C46 C47 122.6(2) . . ?
N48 C47 C46 116.4(2) . . ?
C47 N48 O49 117.65(14) . . ?
C47 N48 Ni3 115.81(12) . . ?
O49 N48 Ni3 125.83(10) . . ?
N48 O49 Ni1 104.17(9) . . ?
N48 O49 Ni2 107.84(9) . . ?
Ni1 O49 Ni2 100.60(5) . . ?
C52 N51 C56 118.6(2) . . ?
C52 N51 Ni3 126.04(12) . . ?
C56 N51 Ni3 115.33(12) . . ?
N51 C52 C53 122.8(2) . . ?
C54 C53 C52 118.3(2) . . ?
C53 C54 C55 119.5(2) . . ?
C54 C55 C56 118.9(2) . . ?
N51 C56 C55 121.5(2) . . ?
N51 C56 C57 115.2(2) . . ?
C55 C56 C57 123.2(2) . . ?
N58 C57 C56 117.3(2) . . ?
C57 N58 O59 114.3(2) . . ?
C57 N58 Ni3 113.15(12) . . ?
O59 N58 Ni3 131.94(12) . . ?
N60 C61 C62 178.0(2) . . ?
O71 Cl70 O73 109.19(11) . . ?
O71 Cl70 O72 109.33(10) . . ?
O73 Cl70 O72 109.70(10) . . ?
O71 Cl70 O74 109.69(10) . . ?
O73 Cl70 O74 109.24(9) . . ?
O72 Cl70 O74 109.68(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 N18 2.0167(14) . ?
Ni1 N8 2.0238(14) . ?
Ni1 O49 2.1035(12) . ?
Ni1 N11 2.1037(14) . ?
Ni1 N1 2.1174(14) . ?
Ni1 O29 2.1381(12) . ?
Ni2 O9 2.0420(13) . ?
Ni2 N28 2.0696(14) . ?
Ni2 N31 2.0704(15) . ?
Ni2 N21 2.0801(14) . ?
Ni2 O49 2.1074(12) . ?
Ni2 N38 2.123(2) . ?
Ni3 O19 2.0508(12) . ?
Ni3 N51 2.0714(15) . ?
Ni3 N41 2.0724(15) . ?
Ni3 N48 2.0806(14) . ?
Ni3 O29 2.1162(12) . ?
Ni3 N58 2.164(2) . ?
N1 C2 1.339(2) . ?
N1 C6 1.355(2) . ?
C2 C3 1.387(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.397(2) . ?
C6 C7 1.455(2) . ?
C7 N8 1.294(2) . ?
N8 O9 1.332(2) . ?
N11 C12 1.335(2) . ?
N11 C16 1.360(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.388(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.398(2) . ?
C16 C17 1.458(2) . ?
C17 N18 1.297(2) . ?
N18 O19 1.332(2) . ?
N21 C22 1.341(2) . ?
N21 C26 1.353(2) . ?
C22 C23 1.390(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.389(2) . ?
C26 C27 1.469(2) . ?
C27 N28 1.280(2) . ?
N28 O29 1.373(2) . ?
N31 C32 1.344(2) . ?
N31 C36 1.352(2) . ?
C32 C33 1.389(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.394(2) . ?
C36 C37 1.460(3) . ?
C37 N38 1.292(2) . ?
N38 O39 1.359(2) . ?
N41 C42 1.337(2) . ?
N41 C46 1.351(2) . ?
C42 C43 1.388(3) . ?
C43 C44 1.387(3) . ?
C44 C45 1.387(3) . ?
C45 C46 1.397(2) . ?
C46 C47 1.466(2) . ?
C47 N48 1.283(2) . ?
N48 O49 1.370(2) . ?
N51 C52 1.340(2) . ?
N51 C56 1.355(2) . ?
C52 C53 1.391(3) . ?
C53 C54 1.386(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.395(2) . ?
C56 C57 1.453(3) . ?
C57 N58 1.302(2) . ?
N58 O59 1.341(2) . ?
N60 C61 1.137(3) . ?
C61 C62 1.448(3) . ?
Cl70 O71 1.439(2) . ?
Cl70 O73 1.441(2) . ?
Cl70 O72 1.443(2) . ?
Cl70 O74 1.4484(14) . ?
