#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:33:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179188 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313228.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_4313228
loop_
_publ_author_name
' Simon R. Bayly '
' Zhiquiang Xu '
' Brian O. Patrick '
' Steven J. Rettig '
' Maren Pink '
' Robert C. Thompson '
' Chris Orvig '
_publ_section_title
;
 dlf Complexes with Uniform Coordination Geometry: Structural and Magnetic
 Properties of an LnNi2 Core Supported by a Heptadentate Amine Phenol
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1576
_journal_page_last               1583
_journal_paper_doi               10.1021/ic0205278
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C59 H88 Cl N8 Ni2 O16 Pr'
_chemical_formula_weight         1459.15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.064(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.892(3)
_cell_length_b                   16.3008(7)
_cell_length_c                   30.660(3)
_cell_measurement_reflns_used    34651
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      1.8
_cell_volume                     13507.7(19)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17833
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.347
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         17833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.665
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                9332
_reflns_number_total             17833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205278_3.cif
_cod_data_source_block           co216/NPrNi2
_cod_original_cell_volume        13508(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4313228
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4002(2) 0.4409(3) 0.4012(2) 0.0323(13) Uani 1 1 d . . .
C2 C 0.4473(2) 0.4294(4) 0.4446(3) 0.0415(15) Uani 1 1 d . . .
H2 H 0.4596 0.4656 0.4731 0.050 Uiso 1 1 calc R . .
C3 C 0.4760(3) 0.3646(5) 0.4458(3) 0.054(2) Uani 1 1 d . . .
H3 H 0.5086 0.3581 0.4749 0.064 Uiso 1 1 calc R . .
C4 C 0.4585(3) 0.3093(5) 0.4057(4) 0.062(2) Uani 1 1 d . . .
H4 H 0.4781 0.2642 0.4073 0.074 Uiso 1 1 calc R . .
C5 C 0.4118(3) 0.3215(4) 0.3634(3) 0.0501(18) Uani 1 1 d . . .
H5 H 0.3995 0.2842 0.3354 0.060 Uiso 1 1 calc R . .
C6 C 0.3820(2) 0.3857(4) 0.3600(3) 0.0359(14) Uani 1 1 d . . .
C7 C 0.3322(2) 0.3996(3) 0.3141(3) 0.0403(16) Uani 1 1 d . . .
H7A H 0.3077 0.4006 0.3247 0.048 Uiso 1 1 calc R . .
H7B H 0.3236 0.3534 0.2899 0.048 Uiso 1 1 calc R . .
C8 C 0.3617(2) 0.4835(4) 0.2665(3) 0.0390(14) Uani 1 1 d . . .
H8A H 0.3455 0.5157 0.2342 0.047 Uiso 1 1 calc R . .
H8B H 0.3677 0.4274 0.2585 0.047 Uiso 1 1 calc R . .
C9 C 0.4115(3) 0.5237(4) 0.3060(3) 0.0403(15) Uani 1 1 d . . .
H9A H 0.4308 0.4859 0.3353 0.048 Uiso 1 1 calc R . .
H9B H 0.4308 0.5341 0.2898 0.048 Uiso 1 1 calc R . .
C10 C 0.2381(2) 0.5756(4) 0.2949(2) 0.0304(12) Uani 1 1 d . . .
C11 C 0.2033(2) 0.5131(4) 0.2832(2) 0.0378(14) Uani 1 1 d . . .
H11 H 0.2116 0.4681 0.3060 0.045 Uiso 1 1 calc R . .
C12 C 0.1566(2) 0.5168(5) 0.2380(3) 0.0506(18) Uani 1 1 d . . .
H12 H 0.1328 0.4752 0.2306 0.061 Uiso 1 1 calc R . .
C13 C 0.1449(2) 0.5808(5) 0.2042(3) 0.0503(18) Uani 1 1 d . . .
H13 H 0.1130 0.5831 0.1736 0.060 Uiso 1 1 calc R . .
C14 C 0.1787(2) 0.6414(4) 0.2141(2) 0.0446(16) Uani 1 1 d . . .
H14 H 0.1699 0.6851 0.1902 0.054 Uiso 1 1 calc R . .
C15 C 0.2259(2) 0.6396(4) 0.2590(2) 0.0352(13) Uani 1 1 d . . .
C16 C 0.2636(2) 0.7031(4) 0.2690(2) 0.0353(14) Uani 1 1 d . . .
H16A H 0.2493 0.7441 0.2409 0.042 Uiso 1 1 calc R . .
H16B H 0.2743 0.7317 0.3017 0.042 Uiso 1 1 calc R . .
C17 C 0.3460(2) 0.7204(4) 0.2786(2) 0.0362(14) Uani 1 1 d . . .
H17A H 0.3569 0.7556 0.3091 0.043 Uiso 1 1 calc R . .
H17B H 0.3331 0.7560 0.2480 0.043 Uiso 1 1 calc R . .
C18 C 0.3889(2) 0.6690(4) 0.2857(3) 0.0419(15) Uani 1 1 d . . .
H18A H 0.3796 0.6444 0.2522 0.050 Uiso 1 1 calc R . .
H18B H 0.4178 0.7051 0.2968 0.050 Uiso 1 1 calc R . .
C19 C 0.3735(2) 0.7022(3) 0.4896(2) 0.0321(13) Uani 1 1 d . . .
C20 C 0.3907(2) 0.7171(4) 0.5415(2) 0.0357(14) Uani 1 1 d . . .
H20 H 0.3824 0.6797 0.5595 0.043 Uiso 1 1 calc R . .
C21 C 0.4194(2) 0.7848(4) 0.5671(3) 0.0395(15) Uani 1 1 d . . .
H21 H 0.4303 0.7939 0.6022 0.047 Uiso 1 1 calc R . .
C22 C 0.4320(2) 0.8390(4) 0.5416(3) 0.0440(17) Uani 1 1 d . . .
H22 H 0.4527 0.8845 0.5593 0.053 Uiso 1 1 calc R . .
C23 C 0.4142(2) 0.8270(3) 0.4894(2) 0.0368(14) Uani 1 1 d . . .
H23 H 0.4223 0.8655 0.4717 0.044 Uiso 1 1 calc R . .
C24 C 0.3848(2) 0.7596(3) 0.4630(2) 0.0305(12) Uani 1 1 d . . .
C25 C 0.3640(2) 0.7451(3) 0.4071(2) 0.0319(13) Uani 1 1 d . . .
H25A H 0.3700 0.7944 0.3923 0.038 Uiso 1 1 calc R . .
H25B H 0.3277 0.7379 0.3896 0.038 Uiso 1 1 calc R . .
C26 C 0.4318(2) 0.6936(4) 0.3987(2) 0.0363(14) Uani 1 1 d . . .
H26A H 0.4584 0.7029 0.4350 0.044 Uiso 1 1 calc R . .
H26B H 0.4271 0.7449 0.3793 0.044 Uiso 1 1 calc R . .
C27 C 0.4463(2) 0.6237(4) 0.3759(2) 0.0372(14) Uani 1 1 d . . .
H27A H 0.4742 0.6411 0.3725 0.045 Uiso 1 1 calc R . .
H27B H 0.4571 0.5754 0.3990 0.045 Uiso 1 1 calc R . .
C45 C 0.2094(3) 0.5076(4) 0.5430(2) 0.0404(15) Uani 1 1 d . . .
H45A H 0.2442 0.4904 0.5660 0.049 Uiso 1 1 calc R . .
H45B H 0.1916 0.4965 0.5608 0.049 Uiso 1 1 calc R . .
C44 C 0.2074(3) 0.5989(4) 0.5320(3) 0.0439(16) Uani 1 1 d . . .
H44A H 0.1728 0.6182 0.5149 0.053 Uiso 1 1 calc R . .
H44B H 0.2272 0.6291 0.5648 0.053 Uiso 1 1 calc R . .
C43 C 0.2812(2) 0.6365(4) 0.5273(3) 0.0428(16) Uani 1 1 d . . .
H43A H 0.2911 0.6508 0.5026 0.051 Uiso 1 1 calc R . .
H43B H 0.2872 0.6851 0.5492 0.051 Uiso 1 1 calc R . .
C42 C 0.3125(2) 0.5685(4) 0.5601(2) 0.0381(14) Uani 1 1 d . . .
C37 C 0.3120(2) 0.4922(4) 0.5375(2) 0.0346(13) Uani 1 1 d . . .
C38 C 0.3402(2) 0.4281(5) 0.5691(3) 0.0451(16) Uani 1 1 d . . .
H38 H 0.3390 0.3764 0.5542 0.054 Uiso 1 1 calc R . .
C39 C 0.3705(3) 0.4377(6) 0.6223(3) 0.062(2) Uani 1 1 d . . .
H39 H 0.3896 0.3930 0.6434 0.074 Uiso 1 1 calc R . .
C40 C 0.3722(3) 0.5130(6) 0.6443(3) 0.067(3) Uani 1 1 d . . .
H40 H 0.3936 0.5208 0.6803 0.081 Uiso 1 1 calc R . .
C41 C 0.3427(3) 0.5767(5) 0.6133(3) 0.056(2) Uani 1 1 d . . .
H41 H 0.3431 0.6274 0.6288 0.067 Uiso 1 1 calc R . .
C36 C 0.1315(2) 0.4637(4) 0.4664(3) 0.0418(15) Uani 1 1 d . . .
H36A H 0.1216 0.5074 0.4816 0.050 Uiso 1 1 calc R . .
H36B H 0.1188 0.4109 0.4709 0.050 Uiso 1 1 calc R . .
C35 C 0.1076(2) 0.4805(4) 0.4090(3) 0.0398(14) Uani 1 1 d . . .
H35A H 0.1086 0.4303 0.3914 0.048 Uiso 1 1 calc R . .
H35B H 0.0726 0.4965 0.3936 0.048 Uiso 1 1 calc R . .
C34 C 0.1205(2) 0.5600(4) 0.3483(3) 0.0391(15) Uani 1 1 d . . .
H34A H 0.0844 0.5695 0.3265 0.047 Uiso 1 1 calc R . .
H34B H 0.1284 0.5101 0.3356 0.047 Uiso 1 1 calc R . .
C33 C 0.1477(2) 0.6325(3) 0.3444(2) 0.0343(13) Uani 1 1 d . . .
C28 C 0.1995(2) 0.6336(3) 0.3709(2) 0.0313(12) Uani 1 1 d . . .
C29 C 0.2226(2) 0.7020(4) 0.3662(2) 0.0362(14) Uani 1 1 d . . .
H29 H 0.2576 0.7058 0.3860 0.043 Uiso 1 1 calc R . .
C30 C 0.1948(3) 0.7648(4) 0.3328(3) 0.0432(16) Uani 1 1 d . . .
H30 H 0.2112 0.8104 0.3291 0.052 Uiso 1 1 calc R . .
C31 C 0.1438(3) 0.7622(4) 0.3047(3) 0.0473(17) Uani 1 1 d . . .
H31 H 0.1251 0.8047 0.2811 0.057 Uiso 1 1 calc R . .
C32 C 0.1203(2) 0.6968(4) 0.3116(2) 0.0417(15) Uani 1 1 d . . .
H32 H 0.0852 0.6956 0.2939 0.050 Uiso 1 1 calc R . .
C54 C 0.2047(2) 0.3736(4) 0.5032(2) 0.0389(14) Uani 1 1 d . . .
H54A H 0.1902 0.3419 0.5196 0.047 Uiso 1 1 calc R . .
H54B H 0.2411 0.3728 0.5265 0.047 Uiso 1 1 calc R . .
C53 C 0.1902(2) 0.3346(4) 0.4520(2) 0.0381(14) Uani 1 1 d . . .
H53A H 0.2070 0.2810 0.4581 0.046 Uiso 1 1 calc R . .
H53B H 0.1540 0.3250 0.4315 0.046 Uiso 1 1 calc R . .
C52 C 0.1850(2) 0.3587(4) 0.3703(2) 0.0355(13) Uani 1 1 d . . .
H52A H 0.1834 0.4052 0.3487 0.043 Uiso 1 1 calc R . .
H52B H 0.1509 0.3379 0.3557 0.043 Uiso 1 1 calc R . .
C51 C 0.2160(2) 0.2923(3) 0.3683(2) 0.0337(13) Uani 1 1 d . . .
C46 C 0.2644(2) 0.3125(3) 0.3813(2) 0.0303(12) Uani 1 1 d . . .
C47 C 0.2943(3) 0.2503(4) 0.3801(2) 0.0391(14) Uani 1 1 d . . .
H47 H 0.3264 0.2630 0.3873 0.047 Uiso 1 1 calc R . .
C48 C 0.2769(3) 0.1700(4) 0.3686(2) 0.0448(16) Uani 1 1 d . . .
H48 H 0.2978 0.1281 0.3691 0.054 Uiso 1 1 calc R . .
C49 C 0.2298(3) 0.1503(4) 0.3563(2) 0.0425(16) Uani 1 1 d . . .
H49 H 0.2183 0.0954 0.3482 0.051 Uiso 1 1 calc R . .
C50 C 0.1996(2) 0.2114(3) 0.3559(2) 0.0371(15) Uani 1 1 d . . .
H50 H 0.1670 0.1980 0.3471 0.044 Uiso 1 1 calc R . .
C55 C 0.4254(3) 0.4939(5) 0.5440(3) 0.060(2) Uani 1 1 d . . .
H55A H 0.4258 0.5511 0.5345 0.090 Uiso 1 1 calc R . .
H55B H 0.4569 0.4676 0.5538 0.090 Uiso 1 1 calc R . .
H55C H 0.4208 0.4920 0.5732 0.090 Uiso 1 1 calc R . .
C56 C 0.1999(3) 0.4233(5) 0.1631(4) 0.074(3) Uani 1 1 d . . .
H56A H 0.1980 0.3887 0.1882 0.111 Uiso 1 1 calc R . .
H56B H 0.2146 0.3919 0.1473 0.111 Uiso 1 1 calc R . .
H56C H 0.1665 0.4409 0.1364 0.111 Uiso 1 1 calc R . .
C57 C 0.4746(5) 0.1239(10) 0.3102(5) 0.131(5) Uani 1 1 d . . .
C58 C 0.4824(6) 0.369(2) 0.2792(5) 0.288(18) Uani 1 1 d . . .
C59 C 0.4194(5) 0.2597(11) 0.5069(7) 0.161(8) Uani 1 1 d . . .
Cl1 Cl 0.53092(15) 0.0812(2) 0.6143(2) 0.0672(12) Uani 0.50 1 d P . .
Cl2 Cl 0.0000 0.1464(3) 0.2500 0.1173(16) Uani 1 2 d S . .
N1 N 0.32853(19) 0.4793(3) 0.28664(19) 0.0339(11) Uani 1 1 d . . .
N2 N 0.30699(18) 0.6625(3) 0.27196(18) 0.0317(11) Uani 1 1 d . . .
N3 N 0.38508(17) 0.6721(3) 0.39581(18) 0.0302(10) Uani 1 1 d . . .
N4 N 0.13494(18) 0.5478(3) 0.4019(2) 0.0376(12) Uani 1 1 d . . .
N5 N 0.2271(2) 0.6168(3) 0.4980(2) 0.0380(12) Uani 1 1 d . . .
N6 N 0.20427(19) 0.3889(3) 0.42350(19) 0.0346(11) Uani 1 1 d . . .
N7 N 0.40322(18) 0.6016(3) 0.3248(2) 0.0350(11) Uani 1 1 d . . .
N8 N 0.18650(19) 0.4600(3) 0.4947(2) 0.0353(11) Uani 1 1 d . . .
Ni1 Ni 0.34322(3) 0.58222(4) 0.33438(3) 0.02720(17) Uani 1 1 d . . .
Ni2 Ni 0.20950(3) 0.51504(4) 0.44845(3) 0.02848(17) Uani 1 1 d . . .
O1 O 0.37181(14) 0.5052(2) 0.39871(15) 0.0287(9) Uani 1 1 d . . .
O2 O 0.28164(14) 0.5737(2) 0.33891(14) 0.0301(9) Uani 1 1 d . . .
O3 O 0.34684(15) 0.6364(2) 0.46532(15) 0.0358(10) Uani 1 1 d . . .
O4 O 0.22681(14) 0.5699(2) 0.39998(16) 0.0335(9) Uani 1 1 d . . .
O5 O 0.28369(14) 0.4840(2) 0.48632(15) 0.0303(8) Uani 1 1 d . . .
O6 O 0.28047(15) 0.3896(2) 0.39372(16) 0.0346(9) Uani 1 1 d . . .
O7 O 0.38494(16) 0.4506(3) 0.50041(17) 0.0453(11) Uani 1 1 d . . .
O8 O 0.4964(10) 0.0960(16) 0.5681(11) 0.197(10) Uiso 0.50 1 d P . .
O9 O 0.5719(6) 0.0878(10) 0.6134(9) 0.150(8) Uani 0.50 1 d P . .
O10 O 0.5340(10) 0.1324(11) 0.6505(11) 0.184(11) Uani 0.50 1 d P . .
O11 O 0.5185(8) 0.0031(11) 0.592(2) 0.43(4) Uani 0.50 1 d P . .
O12 O -0.0018(7) 0.1347(18) 0.1984(8) 0.181(11) Uani 0.50 1 d P . .
O13 O 0.0000 0.0664(10) 0.2500 0.38(2) Uani 1 2 d S . .
O14 O -0.0459(3) 0.1912(8) 0.2239(5) 0.195(6) Uani 1 1 d . . .
O15 O 0.22857(19) 0.4909(3) 0.1876(2) 0.0535(13) Uani 1 1 d . . .
O16 O 0.5028(3) 0.1623(8) 0.2934(4) 0.175(5) Uani 1 1 d . . .
O17 O 0.5136(5) 0.3801(8) 0.3251(5) 0.190(5) Uani 1 1 d . . .
O18 O 0.3983(4) 0.2924(5) 0.5280(4) 0.130(3) Uani 1 1 d . . .
O19 O 0.4426(4) 0.2316(7) 0.6241(5) 0.189(5) Uani 1 1 d . . .
Pr1 Pr 0.309225(11) 0.516805(18) 0.424291(12) 0.02668(10) Uani 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O1 C1 C2 120.3(6) . . ?
O1 C1 C6 119.9(5) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 119.3(7) . . ?
C4 C3 C2 121.6(7) . . ?
C5 C4 C3 118.0(7) . . ?
C4 C5 C6 122.6(7) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 122.6(6) . . ?
C1 C6 C7 118.8(5) . . ?
C6 C7 N1 112.7(5) . . ?
N1 C8 C9 110.8(5) . . ?
N7 C9 C8 110.5(5) . . ?
O2 C10 C11 120.2(5) . . ?
O2 C10 C15 121.0(5) . . ?
C11 C10 C15 118.8(5) . . ?
C12 C11 C10 120.3(6) . . ?
C13 C12 C11 119.9(6) . . ?
C14 C13 C12 120.9(6) . . ?
C13 C14 C15 120.7(7) . . ?
C14 C15 C10 119.2(6) . . ?
C14 C15 C16 121.1(6) . . ?
C10 C15 C16 119.7(5) . . ?
N2 C16 C15 109.0(5) . . ?
N2 C17 C18 107.1(5) . . ?
N7 C18 C17 112.7(5) . . ?
O3 C19 C20 121.7(6) . . ?
O3 C19 C24 119.8(5) . . ?
C20 C19 C24 118.5(5) . . ?
C21 C20 C19 121.7(6) . . ?
C22 C21 C20 119.7(6) . . ?
C21 C22 C23 119.9(6) . . ?
C24 C23 C22 120.9(6) . . ?
C23 C24 C19 119.2(6) . . ?
C23 C24 C25 123.0(5) . . ?
C19 C24 C25 117.8(5) . . ?
C24 C25 N3 114.3(5) . . ?
N3 C26 C27 109.4(5) . . ?
N7 C27 C26 109.2(5) . . ?
N8 C45 C44 110.5(5) . . ?
N5 C44 C45 111.3(5) . . ?
C42 C43 N5 113.4(5) . . ?
C41 C42 C37 118.5(6) . . ?
C41 C42 C43 121.7(6) . . ?
C37 C42 C43 119.9(6) . . ?
O5 C37 C38 122.0(6) . . ?
O5 C37 C42 119.0(5) . . ?
C38 C37 C42 119.0(6) . . ?
C37 C38 C39 121.5(7) . . ?
C40 C39 C38 119.5(7) . . ?
C41 C40 C39 119.6(7) . . ?
C40 C41 C42 121.8(7) . . ?
N8 C36 C35 113.0(5) . . ?
N4 C35 C36 109.2(5) . . ?
N4 C34 C33 110.1(5) . . ?
C32 C33 C28 120.3(6) . . ?
C32 C33 C34 118.7(5) . . ?
C28 C33 C34 120.9(5) . . ?
O4 C28 C29 119.9(5) . . ?
O4 C28 C33 121.6(5) . . ?
C29 C28 C33 118.5(5) . . ?
C30 C29 C28 120.4(6) . . ?
C31 C30 C29 121.1(6) . . ?
C30 C31 C32 119.0(6) . . ?
C31 C32 C33 120.4(6) . . ?
N8 C54 C53 109.8(5) . . ?
N6 C53 C54 109.9(5) . . ?
N6 C52 C51 112.9(5) . . ?
C50 C51 C46 119.6(6) . . ?
C50 C51 C52 122.4(6) . . ?
C46 C51 C52 118.0(5) . . ?
O6 C46 C47 121.7(5) . . ?
O6 C46 C51 119.7(5) . . ?
C47 C46 C51 118.6(5) . . ?
C48 C47 C46 120.1(6) . . ?
C49 C48 C47 121.2(6) . . ?
C48 C49 C50 119.2(6) . . ?
C49 C50 C51 121.3(6) . . ?
O8 Cl1 O9 104.1(16) . . ?
O8 Cl1 O10 116.2(17) . . ?
O9 Cl1 O10 108.9(14) . . ?
O8 Cl1 O11 77(2) . . ?
O9 Cl1 O11 95.6(18) . . ?
O10 Cl1 O11 147(2) . . ?
O13 Cl2 O14 120.5(6) . . ?
O13 Cl2 O14 120.5(5) . 2 ?
O14 Cl2 O14 119.1(11) . 2 ?
O13 Cl2 O12 83.0(11) . 2 ?
O14 Cl2 O12 96.0(10) . 2 ?
O14 Cl2 O12 91.1(10) 2 2 ?
O13 Cl2 O12 83.0(11) . . ?
O14 Cl2 O12 91.1(10) . . ?
O14 Cl2 O12 96.0(10) 2 . ?
O12 Cl2 O12 166(2) 2 . ?
C8 N1 C7 114.1(5) . . ?
C8 N1 Ni1 108.0(4) . . ?
C7 N1 Ni1 111.8(3) . . ?
C17 N2 C16 114.1(4) . . ?
C17 N2 Ni1 104.8(3) . . ?
C16 N2 Ni1 112.2(4) . . ?
C26 N3 C25 110.9(4) . . ?
C26 N3 Ni1 110.1(3) . . ?
C25 N3 Ni1 125.9(3) . . ?
C34 N4 C35 113.9(5) . . ?
C34 N4 Ni2 111.5(4) . . ?
C35 N4 Ni2 104.7(4) . . ?
C43 N5 C44 113.4(5) . . ?
C43 N5 Ni2 112.5(4) . . ?
C44 N5 Ni2 107.2(4) . . ?
C53 N6 C52 111.9(5) . . ?
C53 N6 Ni2 110.5(4) . . ?
C52 N6 Ni2 127.5(4) . . ?
C9 N7 C27 111.5(5) . . ?
C9 N7 C18 111.1(5) . . ?
C27 N7 C18 112.6(5) . . ?
C9 N7 Ni1 106.8(4) . . ?
C27 N7 Ni1 106.8(4) . . ?
C18 N7 Ni1 107.7(4) . . ?
C45 N8 C36 111.4(5) . . ?
C45 N8 C54 112.5(5) . . ?
C36 N8 C54 111.6(5) . . ?
C45 N8 Ni2 106.7(4) . . ?
C36 N8 Ni2 108.2(4) . . ?
C54 N8 Ni2 106.0(4) . . ?
O2 Ni1 N2 91.18(17) . . ?
O2 Ni1 O1 81.32(15) . . ?
N2 Ni1 O1 172.21(18) . . ?
O2 Ni1 N7 174.11(17) . . ?
N2 Ni1 N7 83.11(19) . . ?
O1 Ni1 N7 104.32(17) . . ?
O2 Ni1 N1 97.22(18) . . ?
N2 Ni1 N1 92.95(19) . . ?
O1 Ni1 N1 90.11(17) . . ?
N7 Ni1 N1 84.6(2) . . ?
O2 Ni1 N3 98.96(17) . . ?
N2 Ni1 N3 99.02(18) . . ?
O1 Ni1 N3 80.19(16) . . ?
N7 Ni1 N3 80.57(19) . . ?
N1 Ni1 N3 159.62(19) . . ?
O4 Ni2 O5 81.10(16) . . ?
O4 Ni2 N4 92.30(18) . . ?
O5 Ni2 N4 172.80(19) . . ?
O4 Ni2 N8 176.09(18) . . ?
O5 Ni2 N8 102.75(18) . . ?
N4 Ni2 N8 83.8(2) . . ?
O4 Ni2 N5 96.15(18) . . ?
O5 Ni2 N5 89.99(18) . . ?
N4 Ni2 N5 93.6(2) . . ?
N8 Ni2 N5 84.6(2) . . ?
O4 Ni2 N6 99.10(17) . . ?
O5 Ni2 N6 79.48(17) . . ?
N4 Ni2 N6 98.9(2) . . ?
N8 Ni2 N6 81.11(19) . . ?
N5 Ni2 N6 159.8(2) . . ?
C1 O1 Ni1 117.3(4) . . ?
C1 O1 Pr1 131.1(3) . . ?
Ni1 O1 Pr1 103.18(15) . . ?
C10 O2 Ni1 117.1(4) . . ?
C10 O2 Pr1 132.9(4) . . ?
Ni1 O2 Pr1 106.51(15) . . ?
C19 O3 Pr1 173.1(4) . . ?
C28 O4 Ni2 119.3(4) . . ?
C28 O4 Pr1 132.8(4) . . ?
Ni2 O4 Pr1 106.33(16) . . ?
C37 O5 Ni2 119.5(4) . . ?
C37 O5 Pr1 125.7(4) . . ?
Ni2 O5 Pr1 105.00(15) . . ?
C46 O6 Pr1 173.1(4) . . ?
C55 O7 Pr1 125.8(4) . . ?
Cl1 O8 O11 54.6(17) . . ?
Cl1 O11 O8 48.1(11) . . ?
O6 Pr1 O3 171.98(15) . . ?
O6 Pr1 O2 93.86(14) . . ?
O3 Pr1 O2 92.91(14) . . ?
O6 Pr1 O4 93.65(14) . . ?
O3 Pr1 O4 91.75(14) . . ?
O2 Pr1 O4 79.92(13) . . ?
O6 Pr1 O5 83.97(14) . . ?
O3 Pr1 O5 92.96(14) . . ?
O2 Pr1 O5 144.73(13) . . ?
O4 Pr1 O5 65.16(13) . . ?
O6 Pr1 O1 90.91(13) . . ?
O3 Pr1 O1 87.96(14) . . ?
O2 Pr1 O1 65.79(12) . . ?
O4 Pr1 O1 145.64(13) . . ?
O5 Pr1 O1 149.17(12) . . ?
O6 Pr1 O7 88.28(15) . . ?
O3 Pr1 O7 83.77(15) . . ?
O2 Pr1 O7 140.05(14) . . ?
O4 Pr1 O7 139.82(14) . . ?
O5 Pr1 O7 75.18(13) . . ?
O1 Pr1 O7 74.30(13) . . ?
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
C1 O1 1.361(6) . ?
C1 C2 1.392(8) . ?
C1 C6 1.401(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.381(11) . ?
C4 C5 1.374(11) . ?
C5 C6 1.379(8) . ?
C6 C7 1.478(9) . ?
C7 N1 1.519(8) . ?
C8 N1 1.483(8) . ?
C8 C9 1.541(9) . ?
C9 N7 1.474(7) . ?
C10 O2 1.327(6) . ?
C10 C11 1.404(8) . ?
C10 C15 1.414(8) . ?
C11 C12 1.397(9) . ?
C12 C13 1.374(10) . ?
C13 C14 1.372(10) . ?
C14 C15 1.402(8) . ?
C15 C16 1.490(8) . ?
C16 N2 1.491(7) . ?
C17 N2 1.486(7) . ?
C17 C18 1.518(8) . ?
C18 N7 1.508(8) . ?
C19 O3 1.325(6) . ?
C19 C20 1.401(8) . ?
C19 C24 1.409(8) . ?
C20 C21 1.381(8) . ?
C21 C22 1.375(9) . ?
C22 C23 1.399(9) . ?
C23 C24 1.391(8) . ?
C24 C25 1.491(8) . ?
C25 N3 1.495(7) . ?
C26 N3 1.486(7) . ?
C26 C27 1.532(8) . ?
C27 N7 1.479(8) . ?
C45 N8 1.476(8) . ?
C45 C44 1.520(9) . ?
C44 N5 1.504(8) . ?
C43 C42 1.473(9) . ?
C43 N5 1.497(8) . ?
C42 C41 1.392(9) . ?
C42 C37 1.420(9) . ?
C37 O5 1.339(7) . ?
C37 C38 1.384(9) . ?
C38 C39 1.395(10) . ?
C39 C40 1.386(12) . ?
C40 C41 1.384(12) . ?
C36 N8 1.489(8) . ?
C36 C35 1.528(9) . ?
C35 N4 1.485(8) . ?
C34 N4 1.466(8) . ?
C34 C33 1.506(8) . ?
C33 C32 1.393(8) . ?
C33 C28 1.403(8) . ?
C28 O4 1.343(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.385(9) . ?
C30 C31 1.381(9) . ?
C31 C32 1.383(9) . ?
C54 N8 1.492(8) . ?
C54 C53 1.519(9) . ?
C53 N6 1.473(7) . ?
C52 N6 1.487(7) . ?
C52 C51 1.490(8) . ?
C51 C50 1.396(8) . ?
C51 C46 1.414(8) . ?
C46 O6 1.334(6) . ?
C46 C47 1.404(8) . ?
C47 C48 1.393(9) . ?
C48 C49 1.377(9) . ?
C49 C50 1.381(9) . ?
C55 O7 1.456(8) . ?
C56 O15 1.374(8) . ?
C57 O16 1.399(15) . ?
C58 O17 1.232(16) . ?
C59 O18 1.273(17) . ?
Cl1 O8 1.27(3) . ?
Cl1 O9 1.326(15) . ?
Cl1 O10 1.35(2) . ?
Cl1 O11 1.39(2) . ?
Cl2 O13 1.304(17) . ?
Cl2 O14 1.440(10) . ?
Cl2 O14 1.440(10) 2 ?
Cl2 O12 1.564(18) 2 ?
Cl2 O12 1.564(18) . ?
N1 Ni1 2.108(5) . ?
N2 Ni1 2.089(5) . ?
N3 Ni1 2.192(5) . ?
N4 Ni2 2.091(5) . ?
N5 Ni2 2.113(5) . ?
N6 Ni2 2.169(5) . ?
N7 Ni1 2.108(5) . ?
N8 Ni2 2.112(5) . ?
Ni1 O2 2.046(4) . ?
Ni1 O1 2.095(4) . ?
Ni2 O4 2.045(4) . ?
Ni2 O5 2.070(4) . ?
O1 Pr1 2.510(4) . ?
O2 Pr1 2.458(4) . ?
O3 Pr1 2.285(4) . ?
O4 Pr1 2.476(4) . ?
O5 Pr1 2.492(4) . ?
O6 Pr1 2.259(4) . ?
O7 Pr1 2.541(4) . ?
O8 O11 1.67(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.5(6) . . . . ?
C6 C1 C2 C3 1.8(9) . . . . ?
C1 C2 C3 C4 -2.4(10) . . . . ?
C2 C3 C4 C5 1.8(11) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
C4 C5 C6 C1 0.2(10) . . . . ?
C4 C5 C6 C7 178.9(7) . . . . ?
O1 C1 C6 C5 179.6(6) . . . . ?
C2 C1 C6 C5 -0.8(9) . . . . ?
O1 C1 C6 C7 0.9(9) . . . . ?
C2 C1 C6 C7 -179.4(6) . . . . ?
C5 C6 C7 N1 -115.2(6) . . . . ?
C1 C6 C7 N1 63.4(7) . . . . ?
N1 C8 C9 N7 -50.0(7) . . . . ?
O2 C10 C11 C12 177.1(6) . . . . ?
C15 C10 C11 C12 -3.5(9) . . . . ?
C10 C11 C12 C13 1.6(11) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C12 C13 C14 C15 -0.1(11) . . . . ?
C13 C14 C15 C10 -1.8(10) . . . . ?
C13 C14 C15 C16 177.2(6) . . . . ?
O2 C10 C15 C14 -177.1(5) . . . . ?
C11 C10 C15 C14 3.5(9) . . . . ?
O2 C10 C15 C16 3.9(8) . . . . ?
C11 C10 C15 C16 -175.5(5) . . . . ?
C14 C15 C16 N2 -118.0(6) . . . . ?
C10 C15 C16 N2 61.0(7) . . . . ?
N2 C17 C18 N7 -48.1(7) . . . . ?
O3 C19 C20 C21 178.6(6) . . . . ?
C24 C19 C20 C21 -2.0(9) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C23 2.4(9) . . . . ?
C21 C22 C23 C24 -1.7(9) . . . . ?
C22 C23 C24 C19 -0.9(9) . . . . ?
C22 C23 C24 C25 178.6(5) . . . . ?
O3 C19 C24 C23 -177.9(5) . . . . ?
C20 C19 C24 C23 2.7(8) . . . . ?
O3 C19 C24 C25 2.6(8) . . . . ?
C20 C19 C24 C25 -176.8(5) . . . . ?
C23 C24 C25 N3 112.5(6) . . . . ?
C19 C24 C25 N3 -68.1(7) . . . . ?
N3 C26 C27 N7 50.4(6) . . . . ?
N8 C45 C44 N5 -50.6(8) . . . . ?
N5 C43 C42 C41 -118.8(7) . . . . ?
N5 C43 C42 C37 60.7(8) . . . . ?
C41 C42 C37 O5 -179.0(6) . . . . ?
C43 C42 C37 O5 1.5(9) . . . . ?
C41 C42 C37 C38 2.0(9) . . . . ?
C43 C42 C37 C38 -177.6(6) . . . . ?
O5 C37 C38 C39 178.6(6) . . . . ?
C42 C37 C38 C39 -2.3(10) . . . . ?
C37 C38 C39 C40 0.2(11) . . . . ?
C38 C39 C40 C41 2.3(12) . . . . ?
C39 C40 C41 C42 -2.7(12) . . . . ?
C37 C42 C41 C40 0.5(11) . . . . ?
C43 C42 C41 C40 -180.0(7) . . . . ?
N8 C36 C35 N4 -45.0(7) . . . . ?
N4 C34 C33 C32 -123.1(6) . . . . ?
N4 C34 C33 C28 60.6(8) . . . . ?
C32 C33 C28 O4 -175.3(6) . . . . ?
C34 C33 C28 O4 1.0(9) . . . . ?
C32 C33 C28 C29 4.0(9) . . . . ?
C34 C33 C28 C29 -179.7(6) . . . . ?
O4 C28 C29 C30 174.2(6) . . . . ?
C33 C28 C29 C30 -5.1(9) . . . . ?
C28 C29 C30 C31 2.1(10) . . . . ?
C29 C30 C31 C32 2.1(11) . . . . ?
C30 C31 C32 C33 -3.2(10) . . . . ?
C28 C33 C32 C31 0.1(10) . . . . ?
C34 C33 C32 C31 -176.3(6) . . . . ?
N8 C54 C53 N6 49.7(7) . . . . ?
N6 C52 C51 C50 111.0(6) . . . . ?
N6 C52 C51 C46 -66.7(7) . . . . ?
C50 C51 C46 O6 -179.2(5) . . . . ?
C52 C51 C46 O6 -1.4(8) . . . . ?
C50 C51 C46 C47 1.4(9) . . . . ?
C52 C51 C46 C47 179.2(5) . . . . ?
O6 C46 C47 C48 178.0(6) . . . . ?
C51 C46 C47 C48 -2.6(9) . . . . ?
C46 C47 C48 C49 2.3(10) . . . . ?
C47 C48 C49 C50 -0.5(10) . . . . ?
C48 C49 C50 C51 -0.8(9) . . . . ?
C46 C51 C50 C49 0.3(9) . . . . ?
C52 C51 C50 C49 -177.4(6) . . . . ?
C9 C8 N1 C7 -92.6(6) . . . . ?
C9 C8 N1 Ni1 32.4(6) . . . . ?
C6 C7 N1 C8 61.7(6) . . . . ?
C6 C7 N1 Ni1 -61.2(5) . . . . ?
C18 C17 N2 C16 175.1(5) . . . . ?
C18 C17 N2 Ni1 51.9(5) . . . . ?
C15 C16 N2 C17 176.4(5) . . . . ?
C15 C16 N2 Ni1 -64.5(5) . . . . ?
C27 C26 N3 C25 -167.9(5) . . . . ?
C27 C26 N3 Ni1 -23.9(6) . . . . ?
C24 C25 N3 C26 -85.0(6) . . . . ?
C24 C25 N3 Ni1 138.0(4) . . . . ?
C33 C34 N4 C35 176.4(5) . . . . ?
C33 C34 N4 Ni2 -65.3(5) . . . . ?
C36 C35 N4 C34 170.4(5) . . . . ?
C36 C35 N4 Ni2 48.4(6) . . . . ?
C42 C43 N5 C44 62.0(7) . . . . ?
C42 C43 N5 Ni2 -59.8(6) . . . . ?
C45 C44 N5 C43 -92.3(6) . . . . ?
C45 C44 N5 Ni2 32.5(6) . . . . ?
C54 C53 N6 C52 -172.5(5) . . . . ?
C54 C53 N6 Ni2 -24.0(6) . . . . ?
C51 C52 N6 C53 -80.7(6) . . . . ?
C51 C52 N6 Ni2 137.4(4) . . . . ?
C8 C9 N7 C27 156.3(5) . . . . ?
C8 C9 N7 C18 -77.3(6) . . . . ?
C8 C9 N7 Ni1 40.0(6) . . . . ?
C26 C27 N7 C9 -167.7(5) . . . . ?
C26 C27 N7 C18 66.7(6) . . . . ?
C26 C27 N7 Ni1 -51.4(5) . . . . ?
C17 C18 N7 C9 135.6(6) . . . . ?
C17 C18 N7 C27 -98.6(6) . . . . ?
C17 C18 N7 Ni1 18.9(6) . . . . ?
C44 C45 N8 C36 -77.2(7) . . . . ?
C44 C45 N8 C54 156.6(5) . . . . ?
C44 C45 N8 Ni2 40.8(6) . . . . ?
C35 C36 N8 C45 134.2(6) . . . . ?
C35 C36 N8 C54 -99.1(6) . . . . ?
C35 C36 N8 Ni2 17.2(6) . . . . ?
C53 C54 N8 C45 -166.0(5) . . . . ?
C53 C54 N8 C36 67.9(6) . . . . ?
C53 C54 N8 Ni2 -49.7(5) . . . . ?
C17 N2 Ni1 O2 145.0(4) . . . . ?
C16 N2 Ni1 O2 20.7(4) . . . . ?
C17 N2 Ni1 O1 129.3(12) . . . . ?
C16 N2 Ni1 O1 4.9(15) . . . . ?
C17 N2 Ni1 N7 -33.5(4) . . . . ?
C16 N2 Ni1 N7 -157.9(4) . . . . ?
C17 N2 Ni1 N1 -117.7(4) . . . . ?
C16 N2 Ni1 N1 118.0(4) . . . . ?
C17 N2 Ni1 N3 45.8(4) . . . . ?
C16 N2 Ni1 N3 -78.6(4) . . . . ?
C9 N7 Ni1 O2 -125.6(17) . . . . ?
C27 N7 Ni1 O2 115.0(17) . . . . ?
C18 N7 Ni1 O2 -6(2) . . . . ?
C9 N7 Ni1 N2 -111.2(4) . . . . ?
C27 N7 Ni1 N2 129.4(4) . . . . ?
C18 N7 Ni1 N2 8.2(4) . . . . ?
C9 N7 Ni1 O1 71.2(4) . . . . ?
C27 N7 Ni1 O1 -48.2(4) . . . . ?
C18 N7 Ni1 O1 -169.4(4) . . . . ?
C9 N7 Ni1 N1 -17.5(4) . . . . ?
C27 N7 Ni1 N1 -136.9(4) . . . . ?
C18 N7 Ni1 N1 101.9(4) . . . . ?
C9 N7 Ni1 N3 148.5(4) . . . . ?
C27 N7 Ni1 N3 29.1(4) . . . . ?
C18 N7 Ni1 N3 -92.1(4) . . . . ?
C8 N1 Ni1 O2 165.9(4) . . . . ?
C7 N1 Ni1 O2 -67.7(4) . . . . ?
C8 N1 Ni1 N2 74.3(4) . . . . ?
C7 N1 Ni1 N2 -159.3(4) . . . . ?
C8 N1 Ni1 O1 -112.8(4) . . . . ?
C7 N1 Ni1 O1 13.5(4) . . . . ?
C8 N1 Ni1 N7 -8.4(4) . . . . ?
C7 N1 Ni1 N7 117.9(4) . . . . ?
C8 N1 Ni1 N3 -51.8(7) . . . . ?
C7 N1 Ni1 N3 74.6(7) . . . . ?
C26 N3 Ni1 O2 -176.6(4) . . . . ?
C25 N3 Ni1 O2 -39.3(5) . . . . ?
C26 N3 Ni1 N2 -83.9(4) . . . . ?
C25 N3 Ni1 N2 53.4(5) . . . . ?
C26 N3 Ni1 O1 103.9(4) . . . . ?
C25 N3 Ni1 O1 -118.8(4) . . . . ?
C26 N3 Ni1 N7 -2.5(4) . . . . ?
C25 N3 Ni1 N7 134.8(5) . . . . ?
C26 N3 Ni1 N1 41.3(7) . . . . ?
C25 N3 Ni1 N1 178.6(5) . . . . ?
C34 N4 Ni2 O4 24.9(4) . . . . ?
C35 N4 Ni2 O4 148.5(4) . . . . ?
C34 N4 Ni2 O5 1.4(17) . . . . ?
C35 N4 Ni2 O5 125.0(14) . . . . ?
C34 N4 Ni2 N8 -154.7(4) . . . . ?
C35 N4 Ni2 N8 -31.1(4) . . . . ?
C34 N4 Ni2 N5 121.2(4) . . . . ?
C35 N4 Ni2 N5 -115.2(4) . . . . ?
C34 N4 Ni2 N6 -74.7(4) . . . . ?
C35 N4 Ni2 N6 48.9(4) . . . . ?
C45 N8 Ni2 O4 -119(3) . . . . ?
C36 N8 Ni2 O4 1(3) . . . . ?
C54 N8 Ni2 O4 121(3) . . . . ?
C45 N8 Ni2 O5 70.8(4) . . . . ?
C36 N8 Ni2 O5 -169.1(4) . . . . ?
C54 N8 Ni2 O5 -49.3(4) . . . . ?
C45 N8 Ni2 N4 -112.1(4) . . . . ?
C36 N8 Ni2 N4 7.9(4) . . . . ?
C54 N8 Ni2 N4 127.7(4) . . . . ?
C45 N8 Ni2 N5 -17.9(4) . . . . ?
C36 N8 Ni2 N5 102.1(4) . . . . ?
C54 N8 Ni2 N5 -138.0(4) . . . . ?
C45 N8 Ni2 N6 147.8(4) . . . . ?
C36 N8 Ni2 N6 -92.1(4) . . . . ?
C54 N8 Ni2 N6 27.7(4) . . . . ?
C43 N5 Ni2 O4 -66.5(4) . . . . ?
C44 N5 Ni2 O4 168.2(4) . . . . ?
C43 N5 Ni2 O5 14.6(4) . . . . ?
C44 N5 Ni2 O5 -110.7(4) . . . . ?
C43 N5 Ni2 N4 -159.2(4) . . . . ?
C44 N5 Ni2 N4 75.5(4) . . . . ?
C43 N5 Ni2 N8 117.4(4) . . . . ?
C44 N5 Ni2 N8 -7.9(4) . . . . ?
C43 N5 Ni2 N6 72.6(7) . . . . ?
C44 N5 Ni2 N6 -52.7(8) . . . . ?
C53 N6 Ni2 O4 -178.2(4) . . . . ?
C52 N6 Ni2 O4 -35.9(5) . . . . ?
C53 N6 Ni2 O5 102.7(4) . . . . ?
C52 N6 Ni2 O5 -115.0(5) . . . . ?
C53 N6 Ni2 N4 -84.4(4) . . . . ?
C52 N6 Ni2 N4 57.9(5) . . . . ?
C53 N6 Ni2 N8 -2.1(4) . . . . ?
C52 N6 Ni2 N8 140.1(5) . . . . ?
C53 N6 Ni2 N5 43.2(8) . . . . ?
C52 N6 Ni2 N5 -174.6(5) . . . . ?
C2 C1 O1 Ni1 126.8(5) . . . . ?
C6 C1 O1 Ni1 -53.6(6) . . . . ?
C2 C1 O1 Pr1 -91.0(6) . . . . ?
C6 C1 O1 Pr1 88.6(6) . . . . ?
O2 Ni1 O1 C1 137.5(4) . . . . ?
N2 Ni1 O1 C1 153.4(12) . . . . ?
N7 Ni1 O1 C1 -44.2(4) . . . . ?
N1 Ni1 O1 C1 40.2(4) . . . . ?
N3 Ni1 O1 C1 -121.8(4) . . . . ?
O2 Ni1 O1 Pr1 -14.18(15) . . . . ?
N2 Ni1 O1 Pr1 1.7(13) . . . . ?
N7 Ni1 O1 Pr1 164.10(17) . . . . ?
N1 Ni1 O1 Pr1 -111.46(18) . . . . ?
N3 Ni1 O1 Pr1 86.56(17) . . . . ?
C11 C10 O2 Ni1 126.6(5) . . . . ?
C15 C10 O2 Ni1 -52.8(6) . . . . ?
C11 C10 O2 Pr1 -28.9(8) . . . . ?
C15 C10 O2 Pr1 151.7(4) . . . . ?
N2 Ni1 O2 C10 35.3(4) . . . . ?
O1 Ni1 O2 C10 -146.8(4) . . . . ?
N7 Ni1 O2 C10 49.7(19) . . . . ?
N1 Ni1 O2 C10 -57.8(4) . . . . ?
N3 Ni1 O2 C10 134.6(4) . . . . ?
N2 Ni1 O2 Pr1 -163.16(18) . . . . ?
O1 Ni1 O2 Pr1 14.71(15) . . . . ?
N7 Ni1 O2 Pr1 -148.8(17) . . . . ?
N1 Ni1 O2 Pr1 103.72(18) . . . . ?
N3 Ni1 O2 Pr1 -63.83(18) . . . . ?
C20 C19 O3 Pr1 -104(3) . . . . ?
C24 C19 O3 Pr1 76(3) . . . . ?
C29 C28 O4 Ni2 136.4(5) . . . . ?
C33 C28 O4 Ni2 -44.4(7) . . . . ?
C29 C28 O4 Pr1 -27.6(8) . . . . ?
C33 C28 O4 Pr1 151.7(4) . . . . ?
O5 Ni2 O4 C28 -155.1(4) . . . . ?
N4 Ni2 O4 C28 27.7(4) . . . . ?
N8 Ni2 O4 C28 34(3) . . . . ?
N5 Ni2 O4 C28 -66.1(4) . . . . ?
N6 Ni2 O4 C28 127.1(4) . . . . ?
O5 Ni2 O4 Pr1 12.64(16) . . . . ?
N4 Ni2 O4 Pr1 -164.47(19) . . . . ?
N8 Ni2 O4 Pr1 -158(3) . . . . ?
N5 Ni2 O4 Pr1 101.7(2) . . . . ?
N6 Ni2 O4 Pr1 -65.1(2) . . . . ?
C38 C37 O5 Ni2 126.7(5) . . . . ?
C42 C37 O5 Ni2 -52.3(7) . . . . ?
C38 C37 O5 Pr1 -92.7(6) . . . . ?
C42 C37 O5 Pr1 88.2(6) . . . . ?
O4 Ni2 O5 C37 135.2(4) . . . . ?
N4 Ni2 O5 C37 158.9(13) . . . . ?
N8 Ni2 O5 C37 -45.5(4) . . . . ?
N5 Ni2 O5 C37 39.0(4) . . . . ?
N6 Ni2 O5 C37 -123.7(4) . . . . ?
O4 Ni2 O5 Pr1 -12.48(16) . . . . ?
N4 Ni2 O5 Pr1 11.2(15) . . . . ?
N8 Ni2 O5 Pr1 166.86(17) . . . . ?
N5 Ni2 O5 Pr1 -108.71(18) . . . . ?
N6 Ni2 O5 Pr1 88.58(18) . . . . ?
C47 C46 O6 Pr1 -101(3) . . . . ?
C51 C46 O6 Pr1 79(3) . . . . ?
O9 Cl1 O8 O11 93(2) . . . . ?
O10 Cl1 O8 O11 -148(2) . . . . ?
O9 Cl1 O11 O8 -103.2(16) . . . . ?
O10 Cl1 O11 O8 119(3) . . . . ?
C46 O6 Pr1 O3 44(4) . . . . ?
C46 O6 Pr1 O2 -168(3) . . . . ?
C46 O6 Pr1 O4 -88(3) . . . . ?
C46 O6 Pr1 O5 -23(3) . . . . ?
C46 O6 Pr1 O1 126(3) . . . . ?
C46 O6 Pr1 O7 52(3) . . . . ?
C19 O3 Pr1 O6 56(4) . . . . ?
C19 O3 Pr1 O2 -91(3) . . . . ?
C19 O3 Pr1 O4 -171(3) . . . . ?
C19 O3 Pr1 O5 123(3) . . . . ?
C19 O3 Pr1 O1 -26(3) . . . . ?
C19 O3 Pr1 O7 49(3) . . . . ?
C10 O2 Pr1 O6 54.8(5) . . . . ?
Ni1 O2 Pr1 O6 -102.55(17) . . . . ?
C10 O2 Pr1 O3 -129.5(5) . . . . ?
Ni1 O2 Pr1 O3 73.16(18) . . . . ?
C10 O2 Pr1 O4 -38.2(5) . . . . ?
Ni1 O2 Pr1 O4 164.43(18) . . . . ?
C10 O2 Pr1 O5 -30.2(6) . . . . ?
Ni1 O2 Pr1 O5 172.45(16) . . . . ?
C10 O2 Pr1 O1 144.1(5) . . . . ?
Ni1 O2 Pr1 O1 -13.29(14) . . . . ?
C10 O2 Pr1 O7 146.7(4) . . . . ?
Ni1 O2 Pr1 O7 -10.6(3) . . . . ?
C28 O4 Pr1 O6 -124.3(5) . . . . ?
Ni2 O4 Pr1 O6 70.22(18) . . . . ?
C28 O4 Pr1 O3 61.6(5) . . . . ?
Ni2 O4 Pr1 O3 -103.86(18) . . . . ?
C28 O4 Pr1 O2 -31.1(5) . . . . ?
Ni2 O4 Pr1 O2 163.49(19) . . . . ?
C28 O4 Pr1 O5 154.0(5) . . . . ?
Ni2 O4 Pr1 O5 -11.41(14) . . . . ?
C28 O4 Pr1 O1 -27.4(6) . . . . ?
Ni2 O4 Pr1 O1 167.19(16) . . . . ?
C28 O4 Pr1 O7 144.0(5) . . . . ?
Ni2 O4 Pr1 O7 -21.4(3) . . . . ?
C37 O5 Pr1 O6 129.3(4) . . . . ?
Ni2 O5 Pr1 O6 -85.66(17) . . . . ?
C37 O5 Pr1 O3 -43.3(4) . . . . ?
Ni2 O5 Pr1 O3 101.77(17) . . . . ?
C37 O5 Pr1 O2 -142.6(4) . . . . ?
Ni2 O5 Pr1 O2 2.5(3) . . . . ?
C37 O5 Pr1 O4 -133.8(5) . . . . ?
Ni2 O5 Pr1 O4 11.20(14) . . . . ?
C37 O5 Pr1 O1 47.7(5) . . . . ?
Ni2 O5 Pr1 O1 -167.26(17) . . . . ?
C37 O5 Pr1 O7 39.5(4) . . . . ?
Ni2 O5 Pr1 O7 -175.5(2) . . . . ?
C1 O1 Pr1 O6 -39.4(5) . . . . ?
Ni1 O1 Pr1 O6 106.59(16) . . . . ?
C1 O1 Pr1 O3 132.7(5) . . . . ?
Ni1 O1 Pr1 O3 -81.35(16) . . . . ?
C1 O1 Pr1 O2 -133.2(5) . . . . ?
Ni1 O1 Pr1 O2 12.77(13) . . . . ?
C1 O1 Pr1 O4 -137.2(4) . . . . ?
Ni1 O1 Pr1 O4 8.8(3) . . . . ?
C1 O1 Pr1 O5 40.3(6) . . . . ?
Ni1 O1 Pr1 O5 -173.70(18) . . . . ?
C1 O1 Pr1 O7 48.6(5) . . . . ?
Ni1 O1 Pr1 O7 -165.45(19) . . . . ?
C55 O7 Pr1 O6 -177.3(5) . . . . ?
C55 O7 Pr1 O3 1.7(5) . . . . ?
C55 O7 Pr1 O2 88.8(6) . . . . ?
C55 O7 Pr1 O4 -83.6(6) . . . . ?
C55 O7 Pr1 O5 -93.1(5) . . . . ?
C55 O7 Pr1 O1 91.3(5) . . . . ?
