#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032605.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_7032605
loop_
_publ_author_name
'Dimé, Abdou K D'
'Devillers, Charles H.'
'Cattey, Hélène'
'Lucas, Dominique'
_publ_section_title
;
 Versatile redox reactivity of triaryl-meso-substituted Ni(ii) porphyrin.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14554
_journal_page_last               14564
_journal_paper_doi               10.1039/c4dt00221k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C80 H52 N8 Ni2, 0.84(C5 H12), 3.16(C H Cl3)'
_chemical_formula_sum            'C87.36 H65.24 Cl9.48 N8 Ni2'
_chemical_formula_weight         1680.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                102.530(2)
_cell_angle_beta                 108.384(2)
_cell_angle_gamma                106.350(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1031(7)
_cell_length_b                   14.3045(11)
_cell_length_c                   15.5350(11)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.318
_cell_measurement_theta_min      2.170
_cell_volume                     1925.7(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56882
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8851
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+1.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                6441
_reflns_number_total             8903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00221k2.cif
_cod_data_source_block           1304cd42bt_3-Ni
_cod_depositor_comments
'Adding full bibliography for 7032602--7032605.cif.'
_cod_database_code               7032605
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
C42 C 0.2279(6) 0.1105(5) 0.0442(4) 0.0451(15) Uani 0.60 1 d PD A 1
H42 H 0.1992 0.1095 0.0988 0.054 Uiso 0.60 1 calc PR A 1
Cl4 Cl 0.4227(2) 0.17711(18) 0.08989(15) 0.0705(6) Uani 0.60 1 d PD A 1
Cl5 Cl 0.1670(3) -0.01274(17) -0.02804(17) 0.0655(6) Uani 0.60 1 d PD A 1
Cl6 Cl 0.1409(2) 0.18547(16) -0.01838(13) 0.0621(5) Uani 0.60 1 d PD A 1
C42B C 0.290(2) 0.0983(14) -0.0134(18) 0.229(13) Uiso 0.40 1 d PD B 2
H42B H 0.3243 0.1190 -0.0612 0.275 Uiso 0.40 1 calc PR B 2
Cl6B Cl 0.1138(7) 0.0073(5) -0.0765(4) 0.144(2) Uani 0.40 1 d PD B 2
Cl5B Cl 0.4090(8) 0.0469(6) 0.0420(7) 0.275(6) Uani 0.40 1 d PD B 2
Cl4B Cl 0.2978(9) 0.2066(4) 0.0604(4) 0.164(3) Uani 0.40 1 d PD B 2
C41 C 0.3357(8) 0.1998(6) 0.7285(6) 0.0483(18) Uani 0.58 1 d P C 3
H41 H 0.4346 0.2389 0.7314 0.058 Uiso 0.58 1 calc PR C 3
Cl1 Cl 0.1989(3) 0.1746(2) 0.61523(18) 0.0934(10) Uani 0.58 1 d P C 3
Cl2 Cl 0.3352(2) 0.08254(16) 0.7450(2) 0.0785(7) Uani 0.58 1 d P C 3
Cl3 Cl 0.3005(2) 0.27322(13) 0.81661(12) 0.0549(4) Uani 0.58 1 d P C 3
C43 C 0.2438(10) 0.2186(8) 0.5666(9) 0.064(3) Uani 0.42 1 d P D 4
H43A H 0.2284 0.2782 0.5536 0.096 Uiso 0.42 1 calc PR D 4
H43B H 0.1575 0.1574 0.5236 0.096 Uiso 0.42 1 calc PR D 4
H43C H 0.3316 0.2140 0.5573 0.096 Uiso 0.42 1 calc PR D 4
C44 C 0.2890(12) 0.1361(10) 0.6875(8) 0.054(3) Uani 0.42 1 d P D 4
H44A H 0.3683 0.1254 0.6692 0.065 Uiso 0.42 1 calc PR D 4
H44B H 0.1976 0.0753 0.6489 0.065 Uiso 0.42 1 calc PR D 4
C45 C 0.3307(13) 0.1458(12) 0.7916(8) 0.078(4) Uani 0.42 1 d P D 4
H45A H 0.2500 0.1537 0.8098 0.093 Uiso 0.42 1 calc PR D 4
H45B H 0.4207 0.2074 0.8308 0.093 Uiso 0.42 1 calc PR D 4
C46 C 0.2645(15) 0.2277(9) 0.6643(10) 0.071(4) Uani 0.42 1 d P D 4
H46A H 0.1763 0.2334 0.6739 0.085 Uiso 0.42 1 calc PR D 4
H46B H 0.3507 0.2901 0.7077 0.085 Uiso 0.42 1 calc PR D 4
C47 C 0.3589(17) 0.0522(12) 0.8114(10) 0.095(5) Uani 0.42 1 d P D 4
H47A H 0.3852 0.0613 0.8785 0.143 Uiso 0.42 1 calc PR D 4
H47B H 0.4400 0.0449 0.7946 0.143 Uiso 0.42 1 calc PR D 4
H47C H 0.2694 -0.0087 0.7736 0.143 Uiso 0.42 1 calc PR D 4
Ni Ni 0.68181(4) 0.31500(3) 0.64860(2) 0.01600(11) Uani 1 1 d . . .
N1 N 0.7408(2) 0.21770(17) 0.57906(15) 0.0182(5) Uani 1 1 d . . .
N2 N 0.6553(2) 0.37420(16) 0.54871(14) 0.0159(4) Uani 1 1 d . . .
N3 N 0.6258(2) 0.41493(16) 0.71839(14) 0.0169(5) Uani 1 1 d . . .
N4 N 0.7095(2) 0.25606(17) 0.74924(14) 0.0173(5) Uani 1 1 d . . .
C1 C 0.7468(3) 0.1267(2) 0.59205(18) 0.0218(6) Uani 1 1 d . . .
C2 C 0.7898(4) 0.0732(2) 0.5225(2) 0.0300(7) Uani 1 1 d . . .
H2 H 0.7968 0.0087 0.5149 0.036 Uiso 1 1 calc R . .
C3 C 0.8180(3) 0.1344(2) 0.4705(2) 0.0275(7) Uani 1 1 d . . .
H3 H 0.8525 0.1216 0.4220 0.033 Uiso 1 1 calc R . .
C4 C 0.7849(3) 0.2233(2) 0.50384(18) 0.0202(6) Uani 1 1 d . . .
C5 C 0.7837(3) 0.2980(2) 0.46038(17) 0.0173(5) Uani 1 1 d . . .
C6 C 0.7131(3) 0.3659(2) 0.47908(17) 0.0167(5) Uani 1 1 d . . .
C7 C 0.6678(3) 0.4230(2) 0.41852(17) 0.0173(5) Uani 1 1 d . . .
H7 H 0.6977 0.4324 0.3692 0.021 Uiso 1 1 calc R . .
C8 C 0.5725(3) 0.46136(19) 0.44603(17) 0.0156(5) Uani 1 1 d . . .
C9 C 0.5722(3) 0.43447(19) 0.53022(17) 0.0162(5) Uani 1 1 d . . .
C10 C 0.5126(3) 0.47848(19) 0.59018(17) 0.0154(5) Uani 1 1 d . . .
C11 C 0.5538(3) 0.4763(2) 0.68439(18) 0.0175(5) Uani 1 1 d . . .
C12 C 0.5436(3) 0.5457(2) 0.76190(18) 0.0208(6) Uani 1 1 d . . .
H12 H 0.5003 0.5948 0.7572 0.025 Uiso 1 1 calc R . .
C13 C 0.6086(3) 0.5262(2) 0.84266(18) 0.0218(6) Uani 1 1 d . . .
H13 H 0.6190 0.5599 0.9042 0.026 Uiso 1 1 calc R . .
C14 C 0.6584(3) 0.4445(2) 0.81647(17) 0.0182(5) Uani 1 1 d . . .
C15 C 0.7156(3) 0.3948(2) 0.87817(17) 0.0184(5) Uani 1 1 d . . .
C16 C 0.7306(3) 0.3018(2) 0.84390(18) 0.0200(6) Uani 1 1 d . . .
C17 C 0.7642(3) 0.2369(2) 0.89935(19) 0.0254(6) Uani 1 1 d . . .
H17 H 0.7866 0.2516 0.9648 0.030 Uiso 1 1 calc R . .
C18 C 0.7573(3) 0.1505(2) 0.83883(19) 0.0256(6) Uani 1 1 d . . .
H18 H 0.7703 0.0935 0.8543 0.031 Uiso 1 1 calc R . .
C19 C 0.7262(3) 0.1630(2) 0.74636(18) 0.0196(6) Uani 1 1 d . . .
C20 C 0.7341(3) 0.0968(2) 0.66960(18) 0.0192(5) Uani 1 1 d . . .
C21 C 0.8456(3) 0.3000(2) 0.38462(18) 0.0181(5) Uani 1 1 d . . .
C22 C 0.9878(3) 0.3698(2) 0.4083(2) 0.0286(7) Uani 1 1 d . . .
H22 H 1.0460 0.4129 0.4718 0.034 Uiso 1 1 calc R . .
C23 C 1.0456(3) 0.3767(2) 0.3390(2) 0.0296(7) Uani 1 1 d . . .
H23 H 1.1421 0.4244 0.3570 0.035 Uiso 1 1 calc R . .
C24 C 0.9633(3) 0.3145(2) 0.24387(19) 0.0237(6) Uani 1 1 d . . .
C25 C 0.8201(3) 0.2423(2) 0.2202(2) 0.0285(7) Uani 1 1 d . . .
H25 H 0.7627 0.1983 0.1569 0.034 Uiso 1 1 calc R . .
C26 C 0.7620(3) 0.2352(2) 0.28958(19) 0.0267(6) Uani 1 1 d . . .
H26 H 0.6664 0.1867 0.2723 0.032 Uiso 1 1 calc R . .
C27 C 1.0244(4) 0.3260(3) 0.1685(2) 0.0317(7) Uani 1 1 d . . .
H27A H 0.9939 0.2591 0.1223 0.048 Uiso 1 1 calc R . .
H27B H 1.1324 0.3573 0.1986 0.048 Uiso 1 1 calc R . .
H27C H 0.9859 0.3690 0.1365 0.048 Uiso 1 1 calc R . .
C28 C 0.7456(3) -0.0035(2) 0.67681(18) 0.0212(6) Uani 1 1 d . . .
C29 C 0.8795(4) -0.0186(3) 0.6939(3) 0.0422(9) Uani 1 1 d . . .
H29 H 0.9647 0.0345 0.7011 0.051 Uiso 1 1 calc R . .
C30 C 0.8881(4) -0.1119(3) 0.7004(3) 0.0506(10) Uani 1 1 d . . .
H30 H 0.9784 -0.1217 0.7108 0.061 Uiso 1 1 calc R . .
C31 C 0.7633(4) -0.1900(3) 0.6913(2) 0.0381(8) Uani 1 1 d . . .
H31 H 0.7685 -0.2530 0.6951 0.046 Uiso 1 1 calc R . .
C32 C 0.6310(4) -0.1749(3) 0.6765(3) 0.0432(9) Uani 1 1 d . . .
H32 H 0.5470 -0.2273 0.6717 0.052 Uiso 1 1 calc R . .
C33 C 0.6218(3) -0.0821(2) 0.6688(2) 0.0348(8) Uani 1 1 d . . .
H33 H 0.5312 -0.0729 0.6581 0.042 Uiso 1 1 calc R . .
C34 C 0.7531(3) 0.4405(2) 0.98273(17) 0.0188(6) Uani 1 1 d . . .
C35 C 0.6787(3) 0.3891(2) 1.03055(19) 0.0239(6) Uani 1 1 d . . .
H35 H 0.6006 0.3248 0.9965 0.029 Uiso 1 1 calc R . .
C36 C 0.7199(3) 0.4330(2) 1.12868(19) 0.0245(6) Uani 1 1 d . . .
H36 H 0.6700 0.3969 1.1596 0.029 Uiso 1 1 calc R . .
C37 C 0.8337(3) 0.5291(2) 1.18128(19) 0.0248(6) Uani 1 1 d . . .
C38 C 0.9052(3) 0.5820(2) 1.13376(19) 0.0254(6) Uani 1 1 d . . .
H38 H 0.9803 0.6475 1.1676 0.031 Uiso 1 1 calc R . .
C39 C 0.8658(3) 0.5379(2) 1.03564(19) 0.0239(6) Uani 1 1 d . . .
H39 H 0.9158 0.5743 1.0049 0.029 Uiso 1 1 calc R . .
C40 C 0.8796(4) 0.5745(3) 1.28893(19) 0.0329(7) Uani 1 1 d . . .
H40A H 0.9290 0.5359 1.3212 0.049 Uiso 1 1 calc R . .
H40B H 0.7917 0.5709 1.3017 0.049 Uiso 1 1 calc R . .
H40C H 0.9473 0.6454 1.3120 0.049 Uiso 1 1 calc R . .
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_3
Cl4 C42 H42 108.1 .
Cl4 C42 Cl6 106.8(3) .
Cl5 C42 H42 108.1 .
Cl5 C42 Cl4 114.2(4) .
Cl5 C42 Cl6 111.4(3) .
Cl6 C42 H42 108.1 .
Cl6B C42B H42B 106.0 .
Cl5B C42B H42B 106.0 .
Cl5B C42B Cl6B 110.8(12) .
Cl4B C42B H42B 106.0 .
Cl4B C42B Cl6B 114.0(13) .
Cl4B C42B Cl5B 113.4(13) .
Cl1 C41 H41 108.9 .
Cl1 C41 Cl2 109.2(4) .
Cl2 C41 H41 108.9 .
Cl3 C41 H41 108.9 .
Cl3 C41 Cl1 109.6(4) .
Cl3 C41 Cl2 111.4(5) .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C46 C43 H43A 109.5 .
C46 C43 H43B 109.5 .
C46 C43 H43C 109.5 .
H44A C44 H44B 107.6 .
C45 C44 H44A 108.7 .
C45 C44 H44B 108.7 .
C46 C44 H44A 108.7 .
C46 C44 H44B 108.7 .
C46 C44 C45 114.3(12) .
C44 C45 H45A 109.2 .
C44 C45 H45B 109.2 .
C44 C45 C47 112.0(12) .
H45A C45 H45B 107.9 .
C47 C45 H45A 109.2 .
C47 C45 H45B 109.2 .
C43 C46 C44 111.1(11) .
C43 C46 H46A 109.4 .
C43 C46 H46B 109.4 .
C44 C46 H46A 109.4 .
C44 C46 H46B 109.4 .
H46A C46 H46B 108.0 .
C45 C47 H47A 109.5 .
C45 C47 H47B 109.5 .
C45 C47 H47C 109.5 .
H47A C47 H47B 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
N1 Ni N3 178.83(10) .
N2 Ni N1 89.66(9) .
N2 Ni N3 89.71(9) .
N2 Ni N4 179.71(11) .
N4 Ni N1 90.35(9) .
N4 Ni N3 90.28(9) .
C1 N1 Ni 127.64(18) .
C1 N1 C4 104.9(2) .
C4 N1 Ni 127.41(17) .
C6 N2 Ni 128.18(16) .
C9 N2 Ni 126.87(17) .
C9 N2 C6 105.0(2) .
C11 N3 Ni 128.14(16) .
C11 N3 C14 105.3(2) .
C14 N3 Ni 126.45(17) .
C16 N4 Ni 127.39(17) .
C19 N4 Ni 127.48(17) .
C19 N4 C16 104.9(2) .
N1 C1 C2 110.7(2) .
N1 C1 C20 124.9(2) .
C20 C1 C2 123.8(2) .
C1 C2 H2 126.6 .
C3 C2 C1 106.8(2) .
C3 C2 H2 126.6 .
C2 C3 H3 126.4 .
C2 C3 C4 107.2(2) .
C4 C3 H3 126.4 .
N1 C4 C3 110.2(2) .
C5 C4 N1 125.4(2) .
C5 C4 C3 124.1(2) .
C4 C5 C6 121.0(2) .
C4 C5 C21 120.0(2) .
C6 C5 C21 118.7(2) .
N2 C6 C5 124.6(2) .
N2 C6 C7 110.5(2) .
C5 C6 C7 124.1(2) .
C6 C7 H7 126.2 .
C8 C7 C6 107.7(2) .
C8 C7 H7 126.2 .
C7 C8 C9 105.5(2) .
C7 C8 C10 133.1(2) 2_666
C9 C8 C10 121.4(2) 2_666
N2 C9 C8 111.2(2) .
N2 C9 C10 126.2(2) .
C10 C9 C8 121.9(2) .
C9 C10 C8 115.8(2) 2_666
C9 C10 C11 120.1(2) .
C11 C10 C8 123.4(2) 2_666
N3 C11 C10 124.4(2) .
N3 C11 C12 110.2(2) .
C10 C11 C12 125.1(2) .
C11 C12 H12 126.4 .
C13 C12 C11 107.1(2) .
C13 C12 H12 126.4 .
C12 C13 H13 126.2 .
C12 C13 C14 107.5(2) .
C14 C13 H13 126.2 .
N3 C14 C13 109.9(2) .
N3 C14 C15 125.3(2) .
C15 C14 C13 124.5(2) .
C14 C15 C34 118.3(2) .
C16 C15 C14 121.7(2) .
C16 C15 C34 119.9(2) .
N4 C16 C17 110.0(2) .
C15 C16 N4 124.7(2) .
C15 C16 C17 125.3(2) .
C16 C17 H17 126.4 .
C18 C17 C16 107.2(2) .
C18 C17 H17 126.4 .
C17 C18 H18 126.4 .
C17 C18 C19 107.2(2) .
C19 C18 H18 126.4 .
N4 C19 C18 110.6(2) .
N4 C19 C20 125.4(2) .
C20 C19 C18 123.4(2) .
C1 C20 C28 120.0(2) .
C19 C20 C1 121.3(2) .
C19 C20 C28 118.4(2) .
C22 C21 C5 119.6(2) .
C22 C21 C26 118.3(2) .
C26 C21 C5 122.0(2) .
C21 C22 H22 119.5 .
C21 C22 C23 121.0(3) .
C23 C22 H22 119.5 .
C22 C23 H23 119.2 .
C24 C23 C22 121.5(3) .
C24 C23 H23 119.2 .
C23 C24 C25 117.5(3) .
C23 C24 C27 121.1(3) .
C25 C24 C27 121.5(3) .
C24 C25 H25 119.5 .
C26 C25 C24 121.1(3) .
C26 C25 H25 119.5 .
C21 C26 H26 119.7 .
C25 C26 C21 120.6(3) .
C25 C26 H26 119.7 .
C24 C27 H27A 109.5 .
C24 C27 H27B 109.5 .
C24 C27 H27C 109.5 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C29 C28 C20 121.5(3) .
C33 C28 C20 119.8(2) .
C33 C28 C29 118.7(3) .
C28 C29 H29 119.6 .
C28 C29 C30 120.7(3) .
C30 C29 H29 119.6 .
C29 C30 H30 120.1 .
C31 C30 C29 119.9(3) .
C31 C30 H30 120.1 .
C30 C31 H31 120.1 .
C32 C31 C30 119.8(3) .
C32 C31 H31 120.1 .
C31 C32 H32 119.8 .
C31 C32 C33 120.4(3) .
C33 C32 H32 119.8 .
C28 C33 C32 120.5(3) .
C28 C33 H33 119.7 .
C32 C33 H33 119.7 .
C35 C34 C15 122.3(3) .
C39 C34 C15 119.8(2) .
C39 C34 C35 117.9(2) .
C34 C35 H35 119.7 .
C36 C35 C34 120.6(3) .
C36 C35 H35 119.7 .
C35 C36 H36 119.4 .
C37 C36 C35 121.3(3) .
C37 C36 H36 119.4 .
C36 C37 C38 118.5(2) .
C36 C37 C40 120.5(3) .
C38 C37 C40 121.1(3) .
C37 C38 H38 119.7 .
C37 C38 C39 120.5(3) .
C39 C38 H38 119.7 .
C34 C39 C38 121.2(3) .
C34 C39 H39 119.4 .
C38 C39 H39 119.4 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C42 H42 0.9800 .
C42 Cl4 1.748(6) .
C42 Cl5 1.685(7) .
C42 Cl6 1.821(6) .
C42B H42B 0.9800 .
C42B Cl6B 1.692(18) .
C42B Cl5B 1.687(17) .
C42B Cl4B 1.681(17) .
C41 H41 0.9800 .
C41 Cl1 1.745(8) .
C41 Cl2 1.750(9) .
C41 Cl3 1.731(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 C46 1.436(17) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.500(15) .
C44 C46 1.497(17) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C47 1.52(2) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
Ni N1 1.919(2) .
Ni N2 1.906(2) .
Ni N3 1.926(2) .
Ni N4 1.914(2) .
N1 C1 1.375(3) .
N1 C4 1.385(3) .
N2 C6 1.381(3) .
N2 C9 1.376(3) .
N3 C11 1.378(3) .
N3 C14 1.391(3) .
N4 C16 1.393(3) .
N4 C19 1.381(3) .
C1 C2 1.437(4) .
C1 C20 1.393(4) .
C2 H2 0.9300 .
C2 C3 1.347(4) .
C3 H3 0.9300 .
C3 C4 1.435(4) .
C4 C5 1.383(4) .
C5 C6 1.391(3) .
C5 C21 1.499(3) .
C6 C7 1.426(3) .
C7 H7 0.9300 .
C7 C8 1.365(4) .
C8 C9 1.442(3) .
C8 C10 1.455(3) 2_666
C9 C10 1.393(3) .
C10 C8 1.455(3) 2_666
C10 C11 1.399(3) .
C11 C12 1.436(3) .
C12 H12 0.9300 .
C12 C13 1.348(4) .
C13 H13 0.9300 .
C13 C14 1.429(4) .
C14 C15 1.391(3) .
C15 C16 1.390(4) .
C15 C34 1.490(3) .
C16 C17 1.435(4) .
C17 H17 0.9300 .
C17 C18 1.350(4) .
C18 H18 0.9300 .
C18 C19 1.433(4) .
C19 C20 1.393(4) .
C20 C28 1.496(4) .
C21 C22 1.377(4) .
C21 C26 1.390(4) .
C22 H22 0.9300 .
C22 C23 1.385(4) .
C23 H23 0.9300 .
C23 C24 1.380(4) .
C24 C25 1.397(4) .
C24 C27 1.504(4) .
C25 H25 0.9300 .
C25 C26 1.389(4) .
C26 H26 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.383(4) .
C28 C33 1.376(4) .
C29 H29 0.9300 .
C29 C30 1.385(5) .
C30 H30 0.9300 .
C30 C31 1.373(5) .
C31 H31 0.9300 .
C31 C32 1.369(5) .
C32 H32 0.9300 .
C32 C33 1.385(4) .
C33 H33 0.9300 .
C34 C35 1.392(4) .
C34 C39 1.390(4) .
C35 H35 0.9300 .
C35 C36 1.389(4) .
C36 H36 0.9300 .
C36 C37 1.382(4) .
C37 C38 1.382(4) .
C37 C40 1.518(4) .
C38 H38 0.9300 .
C38 C39 1.392(4) .
C39 H39 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
