#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505681.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_4505681
loop_
_publ_author_name
'Soldatov, D. V.'
'Zanina, A. S.'
'Enright, G. D.'
'Ratcliffe, C. I.'
'Ripmeester, J. A.'
_publ_section_title
;
 A New Bridging Chelating Ligand for Crystal Engineering: 
 Synthesis, Polymorphism, and Two Modes of Assembly of
 1,4-Bis(3-phenyl-1,3-propanedion)benzene with Metal Cations Resulting in
 Either Discrete or Polymeric Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1005
_journal_paper_doi               10.1021/cg030016b
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         '[Ni3Py6L3]*4.68(CHCl3)'
_chemical_formula_sum            'C106.68 H82.68 Cl14.04 N6 Ni3 O12'
_chemical_formula_weight         2314.48
_chemical_name_systematic
; 
 Tris(mu!2$-(1,4-bis(3-phenyl-1,3-propanediono)benzene))-hexapyridine-tri-nickel(II), clathrate with Chloroform (1:4.68)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.640(4)
_cell_length_b                   24.640(4)
_cell_length_c                   30.549(5)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_volume                     16062(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            68100
_diffrn_reflns_theta_full        29.65
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7101
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10038
_refine_ls_number_restraints     1039
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                5043
_reflns_number_total             10038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030016b_s7.cif
_cod_data_source_block           nitk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.0000P] 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^)+(0.0909P)^2^+0.0000P] 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      R-3
_cod_database_code               4505681
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni Ni 0.399692(15) 0.294347(15) 0.028827(13) 0.03938(13) Uani 1 d . . .
O1 O 0.31213(8) 0.21945(8) 0.02760(7) 0.0409(5) Uani 1 d . . .
C1 C 0.29967(12) 0.16340(12) 0.03264(9) 0.0359(6) Uani 1 d . . .
C11 C 0.23206(12) 0.11646(12) 0.04084(9) 0.0360(6) Uani 1 d . . .
C12 C 0.19559(13) 0.13598(13) 0.06341(10) 0.0419(7) Uani 1 d . . .
H12 H 0.2136 0.1786 0.0721 0.050 Uiso 1 calc R . .
C13 C 0.13388(13) 0.09452(14) 0.07328(12) 0.0508(8) Uani 1 d . . .
H13 H 0.1097 0.1084 0.0889 0.061 Uiso 1 calc R . .
C14 C 0.10693(13) 0.03214(14) 0.06019(12) 0.0528(8) Uani 1 d . . .
H14 H 0.0644 0.0032 0.0671 0.063 Uiso 1 calc R . .
C15 C 0.14209(14) 0.01251(14) 0.03717(11) 0.0509(8) Uani 1 d . . .
H15 H 0.1233 -0.0298 0.0276 0.061 Uiso 1 calc R . .
C16 C 0.20436(13) 0.05361(13) 0.02778(10) 0.0412(7) Uani 1 d . . .
H16 H 0.2284 0.0393 0.0125 0.049 Uiso 1 calc R . .
C2 C 0.34314(12) 0.14239(12) 0.03315(10) 0.0399(7) Uani 1 d . . .
H2 H 0.3271 0.0988 0.0377 0.048 Uiso 1 calc R . .
O3 O 0.43645(8) 0.23828(8) 0.01909(7) 0.0458(5) Uani 1 d . . .
C3 C 0.40810(12) 0.17985(12) 0.02757(10) 0.0389(6) Uani 1 d . . .
C31 C 0.44941(12) 0.15146(12) 0.03179(10) 0.0388(6) Uani 1 d . . .
C32 C 0.42716(13) 0.08867(14) 0.04021(12) 0.0513(8) Uani 1 d . . .
H32 H 0.3834 0.0614 0.0438 0.062 Uiso 1 calc R . .
C33 C 0.46684(13) 0.06466(13) 0.04355(11) 0.0481(8) Uani 1 d . . .
H33 H 0.4499 0.0212 0.0491 0.058 Uiso 1 calc R . .
C34 C 0.53104(12) 0.10284(13) 0.03901(10) 0.0391(6) Uani 1 d . . .
C35 C 0.55294(14) 0.16511(15) 0.03136(15) 0.0711(12) Uani 1 d . . .
H35 H 0.5968 0.1924 0.0284 0.085 Uiso 1 calc R . .
C36 C 0.51331(14) 0.18987(14) 0.02776(15) 0.0700(12) Uani 1 d . . .
H36 H 0.5303 0.2334 0.0225 0.084 Uiso 1 calc R . .
O4 O 0.63208(9) 0.11901(9) 0.02975(8) 0.0497(5) Uani 1 d . . .
C4 C 0.57712(13) 0.08004(12) 0.04165(10) 0.0393(6) Uani 1 d . . .
C5 C 0.55784(13) 0.01950(13) 0.05683(11) 0.0463(7) Uani 1 d . . .
H5 H 0.5163 -0.0039 0.0679 0.056 Uiso 1 calc R . .
O6 O 0.64961(9) 0.01394(8) 0.04326(7) 0.0438(5) Uani 1 d . . .
C6 C 0.59403(13) -0.00969(12) 0.05728(9) 0.0387(6) Uani 1 d . . .
C61 C 0.56604(14) -0.07557(13) 0.07582(10) 0.0429(7) Uani 1 d . . .
C62 C 0.50797(18) -0.10686(17) 0.09562(14) 0.0716(11) Uani 1 d . . .
H62 H 0.4834 -0.0871 0.0979 0.086 Uiso 1 calc R . .
C63 C 0.4852(2) -0.16626(18) 0.11214(17) 0.0867(14) Uani 1 d . . .
H63 H 0.4453 -0.1870 0.1260 0.104 Uiso 1 calc R . .
C64 C 0.5201(2) -0.19586(17) 0.10870(14) 0.0723(11) Uani 1 d . . .
H64 H 0.5040 -0.2372 0.1197 0.087 Uiso 1 calc R . .
C65 C 0.57762(19) -0.16553(16) 0.08946(13) 0.0650(10) Uani 1 d . . .
H65 H 0.6016 -0.1858 0.0863 0.078 Uiso 1 calc R . .
C66 C 0.60071(9) -0.10513(8) 0.07459(6) 0.0563(8) Uani 1 d . . .
H66 H 0.6420 -0.0832 0.0631 0.068 Uiso 1 calc R . .
N7 N 0.39699(9) 0.30603(8) -0.04020(6) 0.0496(6) Uani 1 d R . .
C71 C 0.34036(9) 0.27659(8) -0.06248(6) 0.0650(10) Uani 1 d R . .
H71 H 0.3023 0.2518 -0.0470 0.078 Uiso 1 calc R . .
C72 C 0.3396(3) 0.2834(2) -0.10643(16) 0.0916(14) Uani 1 d . . .
H72 H 0.3006 0.2660 -0.1214 0.110 Uiso 1 calc R . .
C73 C 0.3950(3) 0.3155(3) -0.12979(17) 0.1002(16) Uani 1 d . . .
H73 H 0.3946 0.3203 -0.1606 0.120 Uiso 1 calc R . .
C74 C 0.4502(3) 0.3402(2) -0.10726(18) 0.0982(16) Uani 1 d . . .
H74 H 0.4890 0.3609 -0.1225 0.118 Uiso 1 calc R . .
C75 C 0.4496(2) 0.33508(17) -0.06305(14) 0.0695(10) Uani 1 d . . .
H75 H 0.4884 0.3531 -0.0479 0.083 Uiso 1 calc R . .
N8 N 0.40356(13) 0.28055(12) 0.09713(10) 0.0537(7) Uani 1 d . . .
C81 C 0.4523(2) 0.2806(2) 0.11478(15) 0.0858(13) Uani 1 d . . .
H81 H 0.4879 0.2905 0.0972 0.103 Uiso 1 calc R . .
C82 C 0.4524(3) 0.2664(3) 0.1588(2) 0.118(2) Uani 1 d U . .
H82 H 0.4880 0.2665 0.1709 0.142 Uiso 1 calc R . .
C83 C 0.4034(4) 0.2525(3) 0.18410(19) 0.115(2) Uani 1 d U . .
H83 H 0.4037 0.2428 0.2142 0.138 Uiso 1 calc R . .
C84 C 0.3529(3) 0.2525(2) 0.16631(15) 0.0936(15) Uani 1 d . . .
H84 H 0.3172 0.2428 0.1836 0.112 Uiso 1 calc R . .
C85 C 0.35462(19) 0.26680(16) 0.12276(12) 0.0650(10) Uani 1 d . . .
H85 H 0.3193 0.2669 0.1103 0.078 Uiso 1 calc R . .
C1G C 0.5670(4) 0.4685(3) 0.1617(2) 0.105(3) Uiso 0.377(8) d PD A -1
H1G H 0.5388 0.4386 0.1389 0.126 Uiso 0.377(8) calc PR A -1
Cl1G Cl 0.6435(5) 0.4898(6) 0.1493(3) 0.175(4) Uani 0.377(8) d PDU A -1
Cl2G Cl 0.5469(2) 0.4318(5) 0.2120(3) 0.182(5) Uani 0.377(8) d PDU A -1
Cl3G Cl 0.5585(3) 0.5339(3) 0.1616(2) 0.131(2) Uani 0.377(8) d PDU A -1
C1H C 0.5879(5) 0.4829(4) 0.1565(3) 0.105(3) Uiso 0.227(8) d PD B -2
H1H H 0.5712 0.4787 0.1261 0.126 Uiso 0.227(8) calc PR B -2
Cl1H Cl 0.6669(5) 0.5081(4) 0.1536(3) 0.106(3) Uani 0.227(8) d PDU B -2
Cl2H Cl 0.5488(4) 0.4107(3) 0.1818(6) 0.163(5) Uani 0.227(8) d PDU B -2
Cl3H Cl 0.5764(7) 0.5370(4) 0.1846(6) 0.184(6) Uani 0.227(8) d PDU B -2
C1I C 0.5700(2) 0.5087(4) 0.19016(14) 0.105(3) Uiso 0.320(4) d PD C -3
H1I H 0.5679 0.5476 0.1958 0.126 Uiso 0.320(4) calc PR C -3
Cl1I Cl 0.64279(19) 0.5305(3) 0.16858(17) 0.134(3) Uani 0.320(4) d PDU C -3
Cl2I Cl 0.55857(18) 0.4697(2) 0.23918(12) 0.0913(15) Uani 0.320(4) d PDU C -3
Cl3I Cl 0.51213(19) 0.4633(4) 0.15305(14) 0.167(3) Uani 0.320(4) d PDU C -3
C1J C 0.0292(11) 0.0255(17) 0.2125(14) 0.105(3) Uiso 0.078(6) d PD D -1
H1J H 0.0464 0.0630 0.1930 0.126 Uiso 0.078(6) calc PR D -1
Cl1J Cl 0.006(2) -0.040(2) 0.1808(19) 0.23(3) Uani 0.078(6) d PDU D -1
Cl2J Cl -0.0342(12) 0.0197(12) 0.2406(9) 0.103(9) Uani 0.078(6) d PDU D -1
Cl3J Cl 0.087(3) 0.035(6) 0.249(3) 0.51(17) Uani 0.078(6) d PDU D -1
C1K C 0.0336(11) 0.0108(9) 0.2051(6) 0.105(3) Uiso 0.108(5) d PD E -2
H1K H 0.0797 0.0408 0.2056 0.126 Uiso 0.108(5) calc PR E -2
Cl1K Cl 0.003(3) 0.0121(15) 0.2554(4) 0.094(10) Uani 0.108(5) d PDU E -2
Cl2K Cl 0.0004(12) 0.0337(11) 0.1646(5) 0.116(7) Uani 0.108(5) d PDU E -2
Cl3K Cl 0.0211(18) -0.0633(13) 0.1942(8) 0.195(14) Uani 0.108(5) d PDU E -2
C1L C -0.0090(8) -0.0049(10) 0.2055(4) 0.105(3) Uiso 0.096(5) d PD F -3
H1L H -0.0554 -0.0221 0.2045 0.126 Uiso 0.096(5) calc PR F -3
Cl1L Cl 0.0199(8) 0.0118(11) 0.1528(4) 0.086(8) Uani 0.096(5) d PDU F -3
Cl2L Cl 0.005(2) -0.0604(12) 0.2285(9) 0.194(16) Uani 0.096(5) d PDU F -3
Cl3L Cl 0.0245(13) 0.0624(11) 0.2368(7) 0.141(9) Uani 0.096(5) d PDU F -3
C1M C 0.0000 0.0000 0.1651(9) 0.105(3) Uiso 0.096(8) d SPD . 4
H1M H 0.0000 0.0000 0.1324 0.126 Uiso 0.096(8) calc SPR . 4
Cl1M Cl 0.0479(10) -0.0278(12) 0.1832(8) 0.141(12) Uani 0.096(8) d PDU . 4
C1N C 0.0395(5) 0.0370(6) 0.4009(2) 0.105(3) Uiso 0.244(4) d PD G -1
H1N H 0.0853 0.0685 0.4003 0.126 Uiso 0.244(4) calc PR G -1
Cl1N Cl 0.0186(6) 0.0095(6) 0.4538(2) 0.140(6) Uani 0.244(4) d PDU G -1
Cl2N Cl 0.0254(11) -0.0239(8) 0.3662(4) 0.247(8) Uani 0.244(4) d PDU G -1
Cl3N Cl -0.0017(6) 0.0728(6) 0.3839(5) 0.131(4) Uani 0.244(4) d PDU G -1
C1P C 0.0041(12) -0.0080(15) 0.3938(6) 0.105(3) Uiso 0.056(3) d PD H -2
H1P H -0.0328 -0.0493 0.4019 0.126 Uiso 0.056(3) calc PR H -2
Cl1P Cl 0.000(4) 0.004(4) 0.3385(6) 0.091(9) Uani 0.056(3) d PDU H -2
Cl2P Cl 0.0017(17) 0.0500(19) 0.4239(14) 0.145(15) Uani 0.056(3) d PDU H -2
Cl3P Cl 0.0717(16) -0.0099(18) 0.4055(13) 0.106(11) Uani 0.056(3) d PDU H -2
C1Q C 0.0000 0.0000 0.3524(12) 0.105(3) Uiso 0.064(8) d SPD . 3
H1Q H 0.0000 0.0000 0.3197 0.126 Uiso 0.064(8) calc SPR . 3
Cl1Q Cl -0.0220(17) 0.0525(13) 0.3705(12) 0.115(14) Uani 0.064(8) d PDU . 3
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'
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
O4 Ni O6 90.73(8) 3_665 3_665
O4 Ni O3 88.61(8) 3_665 .
O6 Ni O3 175.81(9) 3_665 .
O4 Ni O1 179.27(7) 3_665 .
O6 Ni O1 89.99(7) 3_665 .
O3 Ni O1 90.67(7) . .
O4 Ni N8 90.99(10) 3_665 .
O6 Ni N8 87.95(10) 3_665 .
O3 Ni N8 87.92(10) . .
O1 Ni N8 89.13(9) . .
O4 Ni N7 89.06(8) 3_665 .
O6 Ni N7 94.03(7) 3_665 .
O3 Ni N7 90.10(8) . .
O1 Ni N7 90.79(8) . .
N8 Ni N7 178.02(9) . .
C1 O1 Ni 124.07(16) . .
O1 C1 C2 126.2(2) . .
O1 C1 C11 115.6(2) . .
C2 C1 C11 118.2(2) . .
C12 C11 C16 118.7(2) . .
C12 C11 C1 118.4(2) . .
C16 C11 C1 122.9(2) . .
C13 C12 C11 121.0(3) . .
C12 C13 C14 119.8(3) . .
C15 C14 C13 119.8(3) . .
C14 C15 C16 120.8(3) . .
C15 C16 C11 120.0(3) . .
C3 C2 C1 125.9(2) . .
C3 O3 Ni 124.34(17) . .
O3 C3 C2 124.7(2) . .
O3 C3 C31 115.3(2) . .
C2 C3 C31 120.0(2) . .
C36 C31 C32 117.6(2) . .
C36 C31 C3 118.7(2) . .
C32 C31 C3 123.7(2) . .
C33 C32 C31 121.7(3) . .
C32 C33 C34 121.1(3) . .
C35 C34 C33 117.1(2) . .
C35 C34 C4 118.8(2) . .
C33 C34 C4 124.2(2) . .
C34 C35 C36 122.4(3) . .
C31 C36 C35 120.2(3) . .
C4 O4 Ni 126.46(17) . 2_655
O4 C4 C5 124.8(2) . .
O4 C4 C34 115.2(2) . .
C5 C4 C34 120.0(2) . .
C6 C5 C4 126.0(3) . .
C6 O6 Ni 124.57(17) . 2_655
O6 C6 C5 125.6(3) . .
O6 C6 C61 115.2(2) . .
C5 C6 C61 119.2(3) . .
C66 C61 C62 117.5(3) . .
C66 C61 C6 119.1(2) . .
C62 C61 C6 123.4(3) . .
C63 C62 C61 120.9(3) . .
C62 C63 C64 120.2(4) . .
C65 C64 C63 119.7(3) . .
C64 C65 C66 119.3(3) . .
C61 C66 C65 122.3(2) . .
C75 N7 C71 118.7(2) . .
C75 N7 Ni 120.4(2) . .
C71 N7 Ni 120.36(5) . .
C72 C71 N7 119.7(3) . .
C71 C72 C73 120.7(5) . .
C74 C73 C72 118.2(5) . .
C75 C74 C73 119.8(5) . .
N7 C75 C74 122.6(4) . .
C81 N8 C85 118.0(4) . .
C81 N8 Ni 121.1(3) . .
C85 N8 Ni 120.7(2) . .
N8 C81 C82 120.9(5) . .
C83 C82 C81 120.9(5) . .
C82 C83 C84 118.8(5) . .
C83 C84 C85 118.5(5) . .
N8 C85 C84 122.9(4) . .
Cl2G C1G Cl3G 110.8(3) . .
Cl2G C1G Cl1G 109.8(3) . .
Cl3G C1G Cl1G 109.9(3) . .
Cl3H C1H Cl2H 110.6(3) . .
Cl3H C1H Cl1H 109.8(3) . .
Cl2H C1H Cl1H 109.9(3) . .
Cl2I C1I Cl1I 111.1(3) . .
Cl2I C1I Cl3I 110.9(3) . .
Cl1I C1I Cl3I 110.1(3) . .
Cl3J C1J Cl2J 110.3(3) . .
Cl3J C1J Cl1J 110.3(3) . .
Cl2J C1J Cl1J 110.2(3) . .
Cl1K C1K Cl2K 110.3(3) . .
Cl1K C1K Cl3K 110.2(3) . .
Cl2K C1K Cl3K 110.2(3) . .
Cl2L C1L Cl3L 110.3(3) . .
Cl2L C1L Cl1L 110.2(3) . .
Cl3L C1L Cl1L 110.2(3) . .
Cl1M C1M Cl1M 110.2(3) 2 3
Cl1M C1M Cl1M 110.2(3) 2 .
Cl1M C1M Cl1M 110.2(3) 3 .
Cl2N C1N Cl3N 110.2(3) . .
Cl2N C1N Cl1N 110.1(3) . .
Cl3N C1N Cl1N 110.3(3) . .
Cl2P C1P Cl3P 110.2(3) . .
Cl2P C1P Cl1P 110.3(3) . .
Cl3P C1P Cl1P 110.3(3) . .
Cl1Q C1Q Cl1Q 110.2(3) 3 2
Cl1Q C1Q Cl1Q 110.2(3) 3 .
Cl1Q C1Q Cl1Q 110.2(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni O4 2.0027(19) 3_665
Ni O6 2.0158(19) 3_665
Ni O3 2.0171(19) .
Ni O1 2.0201(18) .
Ni N8 2.124(3) .
Ni N7 2.134(2) .
O1 C1 1.265(3) .
C1 C2 1.403(4) .
C1 C11 1.500(4) .
C11 C12 1.395(4) .
C11 C16 1.402(4) .
C12 C13 1.376(4) .
C13 C14 1.394(4) .
C14 C15 1.378(4) .
C15 C16 1.381(4) .
C2 C3 1.402(4) .
O3 C3 1.274(3) .
C3 C31 1.501(4) .
C31 C36 1.378(4) .
C31 C32 1.383(4) .
C32 C33 1.377(4) .
C33 C34 1.385(4) .
C34 C35 1.368(4) .
C34 C4 1.500(4) .
C35 C36 1.391(4) .
O4 C4 1.260(3) .
O4 Ni 2.0027(19) 2_655
C4 C5 1.399(4) .
C5 C6 1.398(4) .
O6 C6 1.265(3) .
O6 Ni 2.0158(19) 2_655
C6 C61 1.521(4) .
C61 C66 1.373(3) .
C61 C62 1.380(5) .
C62 C63 1.375(5) .
C63 C64 1.381(6) .
C64 C65 1.362(5) .
C65 C66 1.378(4) .
N7 C75 1.323(4) .
N7 C71 1.3872 .
C71 C72 1.355(5) .
C72 C73 1.386(7) .
C73 C74 1.367(8) .
C74 C75 1.356(6) .
N8 C81 1.315(4) .
N8 C85 1.332(5) .
C81 C82 1.389(7) .
C82 C83 1.326(9) .
C83 C84 1.358(8) .
C84 C85 1.372(6) .
C1G Cl2G 1.724(3) .
C1G Cl3G 1.725(3) .
C1G Cl1G 1.727(3) .
C1H Cl3H 1.725(3) .
C1H Cl2H 1.725(3) .
C1H Cl1H 1.725(3) .
C1I Cl2I 1.725(3) .
C1I Cl1I 1.725(3) .
C1I Cl3I 1.725(3) .
C1J Cl3J 1.725(3) .
C1J Cl2J 1.725(3) .
C1J Cl1J 1.725(3) .
C1K Cl1K 1.725(3) .
C1K Cl2K 1.725(3) .
C1K Cl3K 1.725(3) .
C1L Cl2L 1.725(3) .
C1L Cl3L 1.725(3) .
C1L Cl1L 1.726(3) .
C1M Cl1M 1.725(3) 2
C1M Cl1M 1.725(3) 3
C1M Cl1M 1.725(3) .
C1N Cl2N 1.725(3) .
C1N Cl3N 1.725(3) .
C1N Cl1N 1.725(3) .
C1P Cl2P 1.725(3) .
C1P Cl3P 1.725(3) .
C1P Cl1P 1.725(3) .
C1Q Cl1Q 1.725(3) 3
C1Q Cl1Q 1.725(3) 2
C1Q Cl1Q 1.725(3) .
