#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:26:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180262 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114870.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_7114870
loop_
_publ_author_name
'Röder, Jens C.'
'Meyer, Franc'
'Pritzkow, Hans'
_publ_section_title
;
 An unusual hexanickel cage complex with µ- and µ3-chloro
 bridges and an interstitial µ6-chloride
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2176
_journal_paper_doi               10.1039/b106258c
_journal_year                    2001
_chemical_formula_moiety         'C66 H98 Cl6 N8 Ni4 O4, 4 (C H Cl3)'
_chemical_formula_sum            'C70 H102 Cl18 N8 Ni4 O4'
_chemical_formula_weight         1992.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.3680(10)
_cell_angle_beta                 110.2490(10)
_cell_angle_gamma                102.4780(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5542(2)
_cell_length_b                   13.6937(2)
_cell_length_c                   16.0974(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2275.05(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       omega-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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30353
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+2.6433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                8851
_reflns_number_total             11068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106258c.txt
_cod_data_source_block           fm46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ni1 Ni 0.58284(3) 0.41943(2) 0.325632(19) 0.01898(8) Uani 1 1 d .
Ni2 Ni 0.43259(3) 0.37323(2) 0.513295(19) 0.01891(8) Uani 1 1 d .
Cl1 Cl 0.40705(6) 0.27945(5) 0.22574(4) 0.02840(13) Uani 1 1 d .
Cl2 Cl 0.28214(5) 0.41969(4) 0.56736(4) 0.02252(12) Uani 1 1 d .
Cl3 Cl 0.58456(5) 0.52233(4) 0.61642(4) 0.02181(11) Uani 1 1 d .
Cl4 Cl 0.97783(10) -0.15780(9) -0.03665(8) 0.0694(3) Uani 1 1 d .
Cl5 Cl 0.84440(13) -0.30226(8) 0.03741(9) 0.0776(3) Uani 1 1 d .
Cl6 Cl 0.84376(10) -0.09166(7) 0.07042(8) 0.0636(3) Uani 1 1 d .
Cl7 Cl 0.22744(15) -0.01152(10) 0.16337(11) 0.1120(6) Uani 1 1 d .
Cl8 Cl 0.33378(16) 0.01480(10) 0.35950(11) 0.0968(4) Uani 1 1 d .
Cl9 Cl 0.48351(13) -0.02248(10) 0.25820(10) 0.0854(4) Uani 1 1 d .
O1 O 0.5836(2) 0.49912(15) 0.22749(12) 0.0299(4) Uani 1 1 d .
O2 O 0.29348(17) 0.26007(14) 0.40079(13) 0.0280(4) Uani 1 1 d .
N1 N 0.61379(18) 0.33777(14) 0.41869(12) 0.0187(4) Uani 1 1 d .
N2 N 0.56297(18) 0.32150(14) 0.47914(13) 0.0189(4) Uani 1 1 d .
N3 N 0.73117(18) 0.34863(15) 0.30439(13) 0.0203(4) Uani 1 1 d .
N4 N 0.48466(18) 0.27271(14) 0.60625(13) 0.0209(4) Uani 1 1 d .
C1 C 0.6094(2) 0.25056(17) 0.52169(16) 0.0210(4) Uani 1 1 d .
C2 C 0.6943(2) 0.22056(18) 0.48682(16) 0.0227(5) Uani 1 1 d .
C3 C 0.6943(2) 0.27792(17) 0.42149(15) 0.0201(4) Uani 1 1 d .
C4 C 0.7562(2) 0.28721(18) 0.35759(16) 0.0217(4) Uani 1 1 d .
C5 C 0.7888(2) 0.35127(19) 0.23773(16) 0.0234(5) Uani 1 1 d .
C6 C 0.7421(2) 0.2692(2) 0.16189(17) 0.0277(5) Uani 1 1 d .
C7 C 0.7984(3) 0.2771(2) 0.09785(19) 0.0372(6) Uani 1 1 d .
C8 C 0.8982(3) 0.3600(3) 0.1095(2) 0.0437(7) Uani 1 1 d .
C9 C 0.9438(3) 0.4392(2) 0.1854(2) 0.0375(6) Uani 1 1 d .
C10 C 0.8898(2) 0.4374(2) 0.25055(17) 0.0266(5) Uani 1 1 d .
C11 C 0.6364(3) 0.1723(2) 0.14707(19) 0.0312(6) Uani 1 1 d .
C12 C 0.5245(3) 0.1508(3) 0.0553(2) 0.0446(7) Uani 1 1 d .
C13 C 0.6913(4) 0.0804(3) 0.1555(3) 0.0474(8) Uani 1 1 d .
C14 C 0.9440(2) 0.5237(2) 0.33479(18) 0.0290(5) Uani 1 1 d .
C15 C 1.0568(3) 0.5035(3) 0.4070(3) 0.0499(8) Uani 1 1 d .
C16 C 0.9838(4) 0.6292(3) 0.3160(3) 0.0508(8) Uani 1 1 d .
C17 C 0.5652(2) 0.22812(18) 0.59226(16) 0.0226(5) Uani 1 1 d .
C18 C 0.4556(2) 0.25983(17) 0.68445(16) 0.0229(5) Uani 1 1 d .
C19 C 0.5507(2) 0.30298(18) 0.77167(17) 0.0250(5) Uani 1 1 d .
C20 C 0.5165(3) 0.2877(2) 0.84574(19) 0.0324(6) Uani 1 1 d .
C21 C 0.3936(3) 0.2328(2) 0.8324(2) 0.0390(7) Uani 1 1 d .
C22 C 0.3021(3) 0.1916(2) 0.7460(2) 0.0356(6) Uani 1 1 d .
C23 C 0.3296(2) 0.20371(19) 0.66971(18) 0.0280(5) Uani 1 1 d .
C24 C 0.6891(2) 0.3614(2) 0.79011(17) 0.0271(5) Uani 1 1 d .
C25 C 0.7804(3) 0.2967(3) 0.8278(2) 0.0388(6) Uani 1 1 d .
C26 C 0.7334(3) 0.4665(2) 0.8544(2) 0.0353(6) Uani 1 1 d .
C27 C 0.2345(3) 0.1508(2) 0.5743(2) 0.0337(6) Uani 1 1 d .
C28 C 0.2424(4) 0.0408(3) 0.5507(3) 0.0486(8) Uani 1 1 d .
C29 C 0.0965(3) 0.1514(3) 0.5577(3) 0.0518(9) Uani 1 1 d .
C30 C 0.5440(3) 0.4550(2) 0.13205(18) 0.0344(6) Uani 1 1 d .
C31 C 0.6365(3) 0.5068(3) 0.0940(2) 0.0430(7) Uani 1 1 d .
C32 C 0.1632(3) 0.2655(3) 0.3552(2) 0.0418(7) Uani 1 1 d .
H32A H 0.1658 0.3244 0.3254 0.079(10) Uiso 1 1 calc R
H32B H 0.1259 0.2781 0.4010 0.079(10) Uiso 1 1 calc R
C33 C 0.0802(4) 0.1723(4) 0.2872(3) 0.0765(14) Uani 1 1 d .
H33A H 0.1166 0.1593 0.2416 0.149(15) Uiso 1 1 calc R
H33B H -0.0056 0.1809 0.2576 0.149(15) Uiso 1 1 calc R
H33C H 0.0738 0.1142 0.3167 0.149(15) Uiso 1 1 calc R
C34 C 0.8453(3) -0.1925(3) -0.0077(2) 0.0413(7) Uani 1 1 d .
C35 C 0.3639(4) 0.0347(3) 0.2625(3) 0.0676(11) Uani 1 1 d .
H1O H 0.588(3) 0.553(3) 0.237(2) 0.031(9) Uiso 1 1 d .
H2O H 0.325(3) 0.262(3) 0.368(2) 0.042(10) Uiso 1 1 d .
H2 H 0.737(3) 0.176(3) 0.499(2) 0.041(9) Uiso 1 1 d .
H4 H 0.811(3) 0.248(2) 0.3556(18) 0.021(7) Uiso 1 1 d .
H7 H 0.763(3) 0.222(3) 0.044(2) 0.046(9) Uiso 1 1 d .
H8 H 0.935(3) 0.361(3) 0.067(2) 0.042(9) Uiso 1 1 d .
H9 H 1.011(3) 0.495(3) 0.194(2) 0.041(9) Uiso 1 1 d .
H11 H 0.606(3) 0.182(2) 0.193(2) 0.034(8) Uiso 1 1 d .
H12A H 0.461(4) 0.095(3) 0.051(2) 0.045(9) Uiso 1 1 d .
H12B H 0.489(3) 0.210(3) 0.047(2) 0.050(10) Uiso 1 1 d .
H12C H 0.548(3) 0.135(3) 0.008(3) 0.048(10) Uiso 1 1 d .
H13A H 0.629(4) 0.020(3) 0.143(3) 0.062(12) Uiso 1 1 d .
H13B H 0.729(4) 0.070(3) 0.117(3) 0.060(12) Uiso 1 1 d .
H13C H 0.754(4) 0.090(3) 0.213(3) 0.058(11) Uiso 1 1 d .
H14 H 0.882(3) 0.521(2) 0.357(2) 0.032(8) Uiso 1 1 d .
H15A H 1.080(4) 0.553(3) 0.457(3) 0.065(12) Uiso 1 1 d .
H15B H 1.127(4) 0.506(3) 0.387(3) 0.059(11) Uiso 1 1 d .
H15C H 1.031(4) 0.434(3) 0.424(3) 0.066(12) Uiso 1 1 d .
H16A H 1.010(3) 0.684(3) 0.369(3) 0.048(10) Uiso 1 1 d .
H16B H 0.920(4) 0.645(3) 0.276(3) 0.052(11) Uiso 1 1 d .
H16C H 1.060(5) 0.642(4) 0.294(3) 0.086(15) Uiso 1 1 d .
H17 H 0.598(3) 0.185(2) 0.627(2) 0.029(7) Uiso 1 1 d .
H20 H 0.579(3) 0.312(2) 0.902(2) 0.030(8) Uiso 1 1 d .
H21 H 0.374(4) 0.230(3) 0.876(3) 0.056(11) Uiso 1 1 d .
H22 H 0.222(3) 0.155(2) 0.739(2) 0.038(8) Uiso 1 1 d .
H24 H 0.691(3) 0.370(2) 0.7359(19) 0.022(7) Uiso 1 1 d .
H25A H 0.754(3) 0.233(3) 0.786(2) 0.043(9) Uiso 1 1 d .
H25B H 0.861(4) 0.330(3) 0.841(2) 0.049(10) Uiso 1 1 d .
H25C H 0.773(3) 0.280(2) 0.880(2) 0.039(9) Uiso 1 1 d .
H26A H 0.728(3) 0.460(3) 0.914(2) 0.045(9) Uiso 1 1 d .
H26B H 0.823(3) 0.501(3) 0.865(2) 0.041(9) Uiso 1 1 d .
H26C H 0.685(3) 0.511(3) 0.831(2) 0.040(9) Uiso 1 1 d .
H27 H 0.258(3) 0.185(2) 0.535(2) 0.035(8) Uiso 1 1 d .
H28A H 0.187(3) 0.006(3) 0.486(2) 0.039(9) Uiso 1 1 d .
H28B H 0.334(4) 0.043(3) 0.564(3) 0.058(11) Uiso 1 1 d .
H28C H 0.229(4) 0.004(3) 0.590(3) 0.059(12) Uiso 1 1 d .
H29A H 0.089(4) 0.223(3) 0.573(3) 0.056(11) Uiso 1 1 d .
H29B H 0.069(4) 0.115(3) 0.596(2) 0.049(10) Uiso 1 1 d .
H29C H 0.039(3) 0.117(3) 0.495(3) 0.047(9) Uiso 1 1 d .
H30A H 0.540(3) 0.382(2) 0.129(2) 0.034(8) Uiso 1 1 d .
H30B H 0.457(4) 0.459(3) 0.100(2) 0.049(10) Uiso 1 1 d .
H31A H 0.602(4) 0.475(3) 0.025(3) 0.062(11) Uiso 1 1 d .
H31B H 0.727(5) 0.506(3) 0.125(3) 0.082(14) Uiso 1 1 d .
H31C H 0.626(4) 0.575(3) 0.091(3) 0.063(12) Uiso 1 1 d .
H34 H 0.771(4) -0.212(3) -0.060(3) 0.062(11) Uiso 1 1 d .
H35 H 0.367(3) 0.116(3) 0.299(2) 0.053(10) Uiso 1 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
N1 Ni1 O1 168.46(8) . .
N1 Ni1 N3 77.34(7) . .
O1 Ni1 N3 91.45(8) . .
N1 Ni1 Cl1 89.32(6) . .
O1 Ni1 Cl1 94.22(6) . .
N3 Ni1 Cl1 93.86(5) . .
N1 Ni1 Cl2 93.80(6) . 2_666
O1 Ni1 Cl2 85.63(6) . 2_666
N3 Ni1 Cl2 101.25(5) . 2_666
Cl1 Ni1 Cl2 164.89(2) . 2_666
N1 Ni1 Cl3 88.31(5) . 2_666
O1 Ni1 Cl3 102.87(6) . 2_666
N3 Ni1 Cl3 165.65(5) . 2_666
Cl1 Ni1 Cl3 86.15(2) . 2_666
Cl2 Ni1 Cl3 79.175(19) 2_666 2_666
N1 Ni1 Ni2 90.15(5) . 2_666
O1 Ni1 Ni2 96.59(6) . 2_666
N3 Ni1 Ni2 138.29(5) . 2_666
Cl1 Ni1 Ni2 126.028(18) . 2_666
Cl2 Ni1 Ni2 39.308(14) 2_666 2_666
Cl3 Ni1 Ni2 39.899(13) 2_666 2_666
N1 Ni1 Ni2 47.63(5) . .
O1 Ni1 Ni2 143.52(6) . .
N3 Ni1 Ni2 124.98(5) . .
Cl1 Ni1 Ni2 86.079(18) . .
Cl2 Ni1 Ni2 85.134(15) 2_666 .
Cl3 Ni1 Ni2 40.685(13) 2_666 .
Ni2 Ni1 Ni2 56.069(9) 2_666 .
N1 Ni1 Ni1 66.57(5) . 2_666
O1 Ni1 Ni1 122.56(6) . 2_666
N3 Ni1 Ni1 137.98(5) . 2_666
Cl1 Ni1 Ni1 106.098(18) . 2_666
Cl2 Ni1 Ni1 62.077(14) 2_666 2_666
Cl3 Ni1 Ni1 30.272(12) 2_666 2_666
Ni2 Ni1 Ni1 29.436(5) 2_666 2_666
Ni2 Ni1 Ni1 26.633(5) . 2_666
N2 Ni2 O2 86.00(8) . .
N2 Ni2 N4 77.14(7) . .
O2 Ni2 N4 97.91(7) . .
N2 Ni2 Cl2 172.36(6) . .
O2 Ni2 Cl2 94.77(6) . .
N4 Ni2 Cl2 95.22(5) . .
N2 Ni2 Cl3 94.20(6) . .
O2 Ni2 Cl3 167.73(6) . .
N4 Ni2 Cl3 94.09(5) . .
Cl2 Ni2 Cl3 86.67(2) . .
N2 Ni2 Cl3 86.73(6) . 2_666
O2 Ni2 Cl3 80.28(6) . 2_666
N4 Ni2 Cl3 163.87(5) . 2_666
Cl2 Ni2 Cl3 100.90(2) . 2_666
Cl3 Ni2 Cl3 87.48(2) . 2_666
N2 Ni2 Ni2 90.34(5) . 2_666
O2 Ni2 Ni2 120.80(6) . 2_666
N4 Ni2 Ni2 138.51(5) . 2_666
Cl2 Ni2 Ni2 95.769(18) . 2_666
Cl3 Ni2 Ni2 46.951(15) . 2_666
Cl3 Ni2 Ni2 40.525(13) 2_666 2_666
N2 Ni2 Ni1 46.31(5) . .
O2 Ni2 Ni1 80.13(6) . .
N4 Ni2 Ni1 123.45(5) . .
Cl2 Ni2 Ni1 141.316(18) . .
Cl3 Ni2 Ni1 91.120(16) . .
Cl3 Ni2 Ni1 40.423(13) 2_666 .
Ni2 Ni2 Ni1 57.034(9) 2_666 .
Ni1 Cl1 O2 89.12(3) . .
Ni2 Cl2 Ni1 99.84(2) . 2_666
Ni2 Cl3 Ni1 94.25(2) . 2_666
Ni2 Cl3 Ni2 92.52(2) . 2_666
Ni1 Cl3 Ni2 98.892(19) 2_666 2_666
C30 O1 Ni1 125.82(17) . .
C30 O1 H1O 114(3) . .
Ni1 O1 H1O 119(3) . .
C32 O2 Ni2 123.14(16) . .
C32 O2 Cl1 100.21(16) . .
Ni2 O2 Cl1 104.62(7) . .
C32 O2 H2O 108(3) . .
Ni2 O2 H2O 101(3) . .
Cl1 O2 H2O 8(3) . .
N2 N1 C3 108.87(18) . .
N2 N1 Ni1 132.23(14) . .
C3 N1 Ni1 118.68(15) . .
N1 N2 C1 108.57(18) . .
N1 N2 Ni2 133.80(15) . .
C1 N2 Ni2 117.55(15) . .
C4 N3 C5 117.25(19) . .
C4 N3 Ni1 110.04(15) . .
C5 N3 Ni1 132.29(15) . .
C17 N4 C18 117.1(2) . .
C17 N4 Ni2 112.30(16) . .
C18 N4 Ni2 130.14(15) . .
N2 C1 C2 109.5(2) . .
N2 C1 C17 114.5(2) . .
C2 C1 C17 135.9(2) . .
C3 C2 C1 103.7(2) . .
C3 C2 H2 125(2) . .
C1 C2 H2 131(2) . .
N1 C3 C2 109.3(2) . .
N1 C3 C4 114.9(2) . .
C2 C3 C4 135.8(2) . .
N3 C4 C3 118.8(2) . .
N3 C4 H4 122.1(17) . .
C3 C4 H4 119.0(17) . .
C10 C5 C6 121.8(2) . .
C10 C5 N3 118.4(2) . .
C6 C5 N3 119.8(2) . .
C7 C6 C5 117.5(2) . .
C7 C6 C11 118.9(2) . .
C5 C6 C11 123.6(2) . .
C8 C7 C6 121.7(3) . .
C8 C7 H7 121(2) . .
C6 C7 H7 117(2) . .
C7 C8 C9 119.7(3) . .
C7 C8 H8 119(2) . .
C9 C8 H8 121(2) . .
C8 C9 C10 121.4(3) . .
C8 C9 H9 120(2) . .
C10 C9 H9 118(2) . .
C9 C10 C5 117.8(2) . .
C9 C10 C14 120.5(2) . .
C5 C10 C14 121.6(2) . .
C6 C11 C13 110.3(2) . .
C6 C11 C12 112.2(3) . .
C13 C11 C12 110.3(3) . .
C6 C11 H11 107.4(19) . .
C13 C11 H11 107.8(19) . .
C12 C11 H11 108.8(19) . .
C11 C12 H12A 109(2) . .
C11 C12 H12B 112(2) . .
H12A C12 H12B 109(3) . .
C11 C12 H12C 112(2) . .
H12A C12 H12C 106(3) . .
H12B C12 H12C 107(3) . .
C11 C13 H13A 113(3) . .
C11 C13 H13B 113(3) . .
H13A C13 H13B 105(3) . .
C11 C13 H13C 111(2) . .
H13A C13 H13C 110(3) . .
H13B C13 H13C 106(3) . .
C10 C14 C16 113.4(3) . .
C10 C14 C15 109.6(2) . .
C16 C14 C15 110.4(3) . .
C10 C14 H14 106.6(19) . .
C16 C14 H14 109.9(19) . .
C15 C14 H14 106.7(19) . .
C14 C15 H15A 106(3) . .
C14 C15 H15B 110(2) . .
H15A C15 H15B 111(3) . .
C14 C15 H15C 112(2) . .
H15A C15 H15C 108(3) . .
H15B C15 H15C 110(3) . .
C14 C16 H16A 112(2) . .
C14 C16 H16B 113(3) . .
H16A C16 H16B 103(3) . .
C14 C16 H16C 116(3) . .
H16A C16 H16C 105(3) . .
H16B C16 H16C 107(4) . .
N4 C17 C1 118.3(2) . .
N4 C17 H17 122.8(18) . .
C1 C17 H17 118.8(18) . .
C19 C18 C23 122.5(2) . .
C19 C18 N4 119.8(2) . .
C23 C18 N4 117.7(2) . .
C18 C19 C20 117.2(2) . .
C18 C19 C24 123.9(2) . .
C20 C19 C24 118.9(2) . .
C21 C20 C19 121.0(3) . .
C21 C20 H20 121.9(19) . .
C19 C20 H20 117.1(19) . .
C22 C21 C20 120.5(3) . .
C22 C21 H21 120(3) . .
C20 C21 H21 119(3) . .
C21 C22 C23 121.5(3) . .
C21 C22 H22 119(2) . .
C23 C22 H22 120(2) . .
C22 C23 C18 117.3(2) . .
C22 C23 C27 122.3(2) . .
C18 C23 C27 120.1(2) . .
C26 C24 C19 112.8(2) . .
C26 C24 C25 110.3(2) . .
C19 C24 C25 110.1(2) . .
C26 C24 H24 108.9(18) . .
C19 C24 H24 106.7(18) . .
C25 C24 H24 107.9(17) . .
C24 C25 H25A 110(2) . .
C24 C25 H25B 111(2) . .
H25A C25 H25B 112(3) . .
C24 C25 H25C 110(2) . .
H25A C25 H25C 106(3) . .
H25B C25 H25C 109(3) . .
C24 C26 H26A 111(2) . .
C24 C26 H26B 109.9(19) . .
H26A C26 H26B 109(3) . .
C24 C26 H26C 113(2) . .
H26A C26 H26C 109(3) . .
H26B C26 H26C 106(3) . .
C23 C27 C29 113.9(3) . .
C23 C27 C28 110.2(3) . .
C29 C27 C28 110.7(3) . .
C23 C27 H27 108(2) . .
C29 C27 H27 107(2) . .
C28 C27 H27 107(2) . .
C27 C28 H28A 112.2(19) . .
C27 C28 H28B 109(2) . .
H28A C28 H28B 110(3) . .
C27 C28 H28C 113(3) . .
H28A C28 H28C 113(3) . .
H28B C28 H28C 99(3) . .
C27 C29 H29A 112(2) . .
C27 C29 H29B 109(2) . .
H29A C29 H29B 107(3) . .
C27 C29 H29C 111(2) . .
H29A C29 H29C 111(3) . .
H29B C29 H29C 108(3) . .
O1 C30 C31 111.5(3) . .
O1 C30 H30A 104.9(18) . .
C31 C30 H30A 111.8(18) . .
O1 C30 H30B 108(2) . .
C31 C30 H30B 112(2) . .
H30A C30 H30B 108(3) . .
C30 C31 H31A 109(2) . .
C30 C31 H31B 115(3) . .
H31A C31 H31B 112(3) . .
C30 C31 H31C 107(2) . .
H31A C31 H31C 99(3) . .
H31B C31 H31C 114(4) . .
O2 C32 C33 113.0(3) . .
O2 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
O2 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Cl4 C34 Cl5 111.03(18) . .
Cl4 C34 Cl6 110.68(18) . .
Cl5 C34 Cl6 109.85(18) . .
Cl4 C34 H34 109(2) . .
Cl5 C34 H34 104(2) . .
Cl6 C34 H34 112(3) . .
Cl7 C35 Cl9 111.1(3) . .
Cl7 C35 Cl8 112.9(3) . .
Cl9 C35 Cl8 108.1(2) . .
Cl7 C35 H35 110.0(18) . .
Cl9 C35 H35 132.7(18) . .
Cl8 C35 H35 75.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.9631(19) .
Ni1 O1 2.0334(18) .
Ni1 N3 2.2433(19) .
Ni1 Cl1 2.3773(6) .
Ni1 Cl2 2.4363(6) 2_666
Ni1 Cl3 2.6405(6) 2_666
Ni1 Ni2 3.6697(4) 2_666
Ni1 Ni2 4.0232(4) .
Ni1 Ni1 6.7923(6) 2_666
Ni2 N2 2.0021(18) .
Ni2 O2 2.1103(18) .
Ni2 N4 2.1815(19) .
Ni2 Cl2 2.3594(6) .
Ni2 Cl3 2.3604(6) .
Ni2 Cl3 2.6546(6) 2_666
Ni2 Ni2 3.6291(6) 2_666
Cl1 O2 3.512(2) .
Cl2 Ni1 2.4363(6) 2_666
Cl3 Ni1 2.6405(6) 2_666
Cl3 Ni2 2.6546(6) 2_666
Cl4 C34 1.739(3) .
Cl5 C34 1.750(4) .
Cl6 C34 1.752(3) .
Cl7 C35 1.732(5) .
Cl8 C35 1.754(5) .
Cl9 C35 1.746(5) .
O1 C30 1.446(3) .
O1 H1O 0.72(3) .
O2 C32 1.451(3) .
O2 H2O 0.73(4) .
N1 N2 1.318(3) .
N1 C3 1.360(3) .
N2 C1 1.357(3) .
N3 C4 1.282(3) .
N3 C5 1.446(3) .
N4 C17 1.283(3) .
N4 C18 1.433(3) .
C1 C2 1.393(3) .
C1 C17 1.438(3) .
C2 C3 1.391(3) .
C2 H2 0.87(3) .
C3 C4 1.445(3) .
C4 H4 0.92(3) .
C5 C10 1.404(3) .
C5 C6 1.405(3) .
C6 C7 1.400(4) .
C6 C11 1.526(4) .
C7 C8 1.373(4) .
C7 H7 0.96(3) .
C8 C9 1.384(4) .
C8 H8 0.93(3) .
C9 C10 1.394(4) .
C9 H9 0.92(3) .
C10 C14 1.520(3) .
C11 C13 1.527(4) .
C11 C12 1.531(4) .
C11 H11 0.92(3) .
C12 H12A 0.91(4) .
C12 H12B 0.99(4) .
C12 H12C 0.90(4) .
C13 H13A 0.91(4) .
C13 H13B 0.89(4) .
C13 H13C 0.93(4) .
C14 C16 1.520(4) .
C14 C15 1.522(4) .
C14 H14 0.90(3) .
C15 H15A 0.91(4) .
C15 H15B 0.97(4) .
C15 H15C 1.04(4) .
C16 H16A 0.97(4) .
C16 H16B 0.89(4) .
C16 H16C 1.04(5) .
C17 H17 0.91(3) .
C18 C19 1.402(4) .
C18 C23 1.413(3) .
C19 C20 1.406(3) .
C19 C24 1.531(3) .
C20 C21 1.383(4) .
C20 H20 0.91(3) .
C21 C22 1.377(5) .
C21 H21 0.82(4) .
C22 C23 1.391(4) .
C22 H22 0.92(3) .
C23 C27 1.515(4) .
C24 C26 1.528(4) .
C24 C25 1.538(4) .
C24 H24 0.90(3) .
C25 H25A 0.95(4) .
C25 H25B 0.89(4) .
C25 H25C 0.93(3) .
C26 H26A 0.99(4) .
C26 H26B 0.99(3) .
C26 H26C 0.94(3) .
C27 C29 1.525(4) .
C27 C28 1.535(4) .
C27 H27 0.92(3) .
C28 H28A 1.00(3) .
C28 H28B 1.00(4) .
C28 H28C 0.90(4) .
C29 H29A 1.01(4) .
C29 H29B 0.94(4) .
C29 H29C 0.98(4) .
C30 C31 1.503(4) .
C30 H30A 0.99(3) .
C30 H30B 0.98(4) .
C31 H31A 1.03(4) .
C31 H31B 0.99(5) .
C31 H31C 0.97(4) .
C32 C33 1.461(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34 0.92(4) .
C35 H35 1.18(4) .
