#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312644.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_4312644
loop_
_publ_author_name
'Ziwei Xiao'
'Brian O. Patrick'
'David Dolphin'
_publ_section_title
;
 Ni(III) Complex of an N-Confused Porphyrin Inner C-Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8125
_journal_page_last               8127
_journal_paper_doi               10.1021/ic020701s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C54 H42 Cl2 N5 Ni O'
_chemical_formula_weight         906.54
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 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                 93.004(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2291(14)
_cell_length_b                   8.6451(5)
_cell_length_c                   25.7622(17)
_cell_measurement_temperature    173(2)
_cell_volume                     4721.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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    0.0969
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10590
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.568
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0710
_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)+(0.1257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                6256
_reflns_number_total             10590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020701s.cif
_cod_data_source_block           NiCTTPO
_cod_database_code               4312644
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z'
'-x, -y, -z'
'-x-1/2, 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
Ni Ni 0.497731(19) 0.23854(5) 0.215416(18) 0.02246(14) Uani 1 1 d . . .
Cl1 Cl 0.0999(14) 0.261(4) 0.3720(13) 0.394(17) Uiso 0.33 1 d P . .
Cl2 Cl 0.0607(4) 0.2734(11) 0.3505(4) 0.113(2) Uiso 0.33 1 d P . .
Cl3 Cl 0.0651(4) 0.3189(11) 0.3275(4) 0.123(3) Uiso 0.33 1 d P . .
Cl4 Cl 0.1726(4) 0.1653(10) 0.3277(4) 0.115(2) Uiso 0.33 1 d P . .
Cl5 Cl 0.1729(2) 0.1455(6) 0.2963(3) 0.0741(13) Uiso 0.33 1 d P . .
Cl6 Cl 0.1506(4) 0.1372(11) 0.2677(4) 0.135(3) Uiso 0.33 1 d P . .
O1 O 0.49112(17) 0.0530(4) 0.16670(15) 0.0255(11) Uani 0.639(7) 1 d P . .
O1B O 0.5342(3) 0.0463(7) 0.2544(3) 0.0252(19) Uani 0.361(7) 1 d P . .
N2 N 0.39887(15) 0.2762(4) 0.07568(14) 0.0382(8) Uani 1 1 d . . .
C21 C 0.46881(16) 0.1813(5) 0.13991(15) 0.0390(9) Uani 1.06 1 d P . .
N22 N 0.58916(13) 0.2640(3) 0.19049(12) 0.0248(6) Uani 1 1 d . . .
N23 N 0.53334(16) 0.1983(6) 0.28779(15) 0.0547(12) Uani 0.95 1 d P . .
N24 N 0.40963(13) 0.1654(3) 0.23965(12) 0.0262(6) Uani 1 1 d . . .
N25 N 0.47849(14) 0.4652(4) 0.21769(13) 0.0304(7) Uani 1 1 d . . .
C1 C 0.40332(16) 0.2091(5) 0.12490(15) 0.0299(8) Uani 1 1 d . . .
C3 C 0.45797(16) 0.2965(5) 0.06020(15) 0.0302(8) Uani 1 1 d . . .
H3 H 0.4680 0.3403 0.0278 0.036 Uiso 1 1 calc R . .
C4 C 0.50280(15) 0.2443(4) 0.09849(14) 0.0263(7) Uani 1 1 d . . .
C5 C 0.56850(15) 0.2539(4) 0.09561(14) 0.0245(7) Uani 1 1 d . . .
C6 C 0.60910(15) 0.2500(4) 0.14121(14) 0.0231(7) Uani 1 1 d . . .
C7 C 0.67716(15) 0.2438(4) 0.14213(14) 0.0252(7) Uani 1 1 d . . .
H7 H 0.7025 0.2311 0.1131 0.030 Uiso 1 1 calc R . .
C8 C 0.69767(15) 0.2594(4) 0.19223(15) 0.0282(7) Uani 1 1 d . . .
H8 H 0.7404 0.2615 0.2051 0.034 Uiso 1 1 calc R . .
C9 C 0.64268(15) 0.2724(4) 0.22276(15) 0.0262(7) Uani 1 1 d . . .
C10 C 0.64397(16) 0.2882(4) 0.27671(16) 0.0301(8) Uani 1 1 d . . .
C11 C 0.59077(16) 0.2620(5) 0.30658(15) 0.0344(9) Uani 1 1 d . . .
C12 C 0.58786(16) 0.2936(5) 0.35994(15) 0.0317(8) Uani 1 1 d . . .
H12 H 0.6203 0.3402 0.3815 0.038 Uiso 1 1 calc R . .
C13 C 0.53152(16) 0.2470(5) 0.37528(14) 0.0311(8) Uani 1 1 d . . .
H13 H 0.5174 0.2543 0.4096 0.037 Uiso 1 1 calc R . .
C14 C 0.49661(17) 0.1849(5) 0.33165(16) 0.0364(9) Uani 1 1 d . . .
C15 C 0.43462(16) 0.1262(4) 0.33247(16) 0.0317(8) Uani 1 1 d . . .
C16 C 0.39531(16) 0.1104(4) 0.28731(14) 0.0265(7) Uani 1 1 d . . .
C17 C 0.33358(16) 0.0416(4) 0.28481(16) 0.0308(8) Uani 1 1 d . . .
H17 H 0.3134 -0.0074 0.3125 0.037 Uiso 1 1 calc R . .
C18 C 0.30979(16) 0.0601(4) 0.23553(16) 0.0308(8) Uani 1 1 d . . .
H18 H 0.2692 0.0292 0.2221 0.037 Uiso 1 1 calc R . .
C19 C 0.35776(15) 0.1356(4) 0.20746(14) 0.0263(7) Uani 1 1 d . . .
C20 C 0.35159(16) 0.1751(4) 0.15433(16) 0.0303(8) Uani 1 1 d . . .
C25 C 0.59482(15) 0.2758(4) 0.04389(15) 0.0278(7) Uani 1 1 d . . .
C26 C 0.57337(18) 0.1871(5) 0.00209(17) 0.0356(9) Uani 1 1 d . . .
H26 H 0.5425 0.1096 0.0069 0.043 Uiso 1 1 calc R . .
C27 C 0.5963(2) 0.2095(6) -0.04740(18) 0.0440(11) Uani 1 1 d . . .
H27 H 0.5810 0.1463 -0.0755 0.053 Uiso 1 1 calc R . .
C28 C 0.64064(18) 0.3215(6) -0.05610(18) 0.0436(11) Uani 1 1 d . . .
C29 C 0.66225(18) 0.4118(6) -0.01366(18) 0.0422(10) Uani 1 1 d . . .
H29 H 0.6929 0.4899 -0.0185 0.051 Uiso 1 1 calc R . .
C30 C 0.63988(17) 0.3891(5) 0.03484(17) 0.0349(9) Uani 1 1 d . . .
H30 H 0.6554 0.4520 0.0629 0.042 Uiso 1 1 calc R . .
C31 C 0.6630(2) 0.3527(8) -0.1098(2) 0.0628(15) Uani 1 1 d . . .
H31A H 0.7014 0.4157 -0.1071 0.094 Uiso 1 1 calc R . .
H31B H 0.6301 0.4082 -0.1304 0.094 Uiso 1 1 calc R . .
H31C H 0.6720 0.2544 -0.1269 0.094 Uiso 1 1 calc R . .
C32 C 0.70385(17) 0.3323(4) 0.30485(15) 0.0294(8) Uani 1 1 d . . .
C33 C 0.73676(18) 0.4642(5) 0.29140(16) 0.0342(8) Uani 1 1 d . . .
H33 H 0.7202 0.5276 0.2638 0.041 Uiso 1 1 calc R . .
C34 C 0.79363(18) 0.5058(5) 0.31741(16) 0.0360(9) Uani 1 1 d . . .
H34 H 0.8147 0.5977 0.3079 0.043 Uiso 1 1 calc R . .
C35 C 0.81954(17) 0.4134(5) 0.35714(17) 0.0361(9) Uani 1 1 d . . .
C36 C 0.78726(18) 0.2812(5) 0.37142(17) 0.0368(9) Uani 1 1 d . . .
H36 H 0.8044 0.2168 0.3985 0.044 Uiso 1 1 calc R . .
C37 C 0.72974(17) 0.2432(4) 0.34587(16) 0.0318(8) Uani 1 1 d . . .
H37 H 0.7076 0.1544 0.3567 0.038 Uiso 1 1 calc R . .
C38 C 0.8828(2) 0.4539(6) 0.3842(2) 0.0547(13) Uani 1 1 d . . .
H38A H 0.9150 0.3814 0.3732 0.082 Uiso 1 1 calc R . .
H38B H 0.8795 0.4469 0.4219 0.082 Uiso 1 1 calc R . .
H38C H 0.8946 0.5595 0.3748 0.082 Uiso 1 1 calc R . .
C39 C 0.41077(17) 0.0833(5) 0.38408(16) 0.0326(8) Uani 1 1 d . . .
C40 C 0.44507(19) -0.0162(6) 0.4169(2) 0.0473(11) Uani 1 1 d . . .
H40 H 0.4844 -0.0547 0.4066 0.057 Uiso 1 1 calc R . .
C41 C 0.4234(2) -0.0608(7) 0.4642(2) 0.0549(14) Uani 1 1 d . . .
H41 H 0.4473 -0.1312 0.4856 0.066 Uiso 1 1 calc R . .
C42 C 0.3663(2) -0.0027(7) 0.48083(19) 0.0570(14) Uani 1 1 d . . .
C43 C 0.33244(19) 0.0960(6) 0.44861(17) 0.0430(10) Uani 1 1 d . . .
H43 H 0.2937 0.1366 0.4594 0.052 Uiso 1 1 calc R . .
C44 C 0.35325(17) 0.1379(5) 0.40090(16) 0.0343(9) Uani 1 1 d . . .
H44 H 0.3282 0.2048 0.3791 0.041 Uiso 1 1 calc R . .
C45 C 0.3428(3) -0.0549(11) 0.5329(3) 0.100(3) Uani 1 1 d . . .
H45A H 0.3348 0.0359 0.5543 0.150 Uiso 1 1 calc R . .
H45B H 0.3749 -0.1202 0.5507 0.150 Uiso 1 1 calc R . .
H45C H 0.3037 -0.1141 0.5271 0.150 Uiso 1 1 calc R . .
C46 C 0.28672(16) 0.1857(5) 0.12980(15) 0.0295(8) Uani 1 1 d . . .
C47 C 0.24175(17) 0.2746(5) 0.15427(16) 0.0357(9) Uani 1 1 d . . .
H47 H 0.2537 0.3321 0.1846 0.043 Uiso 1 1 calc R . .
C48 C 0.17976(18) 0.2787(5) 0.13430(16) 0.0375(9) Uani 1 1 d . . .
H48 H 0.1498 0.3393 0.1515 0.045 Uiso 1 1 calc R . .
C49 C 0.16043(17) 0.1972(5) 0.09014(16) 0.0361(9) Uani 1 1 d . . .
C50 C 0.20549(18) 0.1096(6) 0.06593(17) 0.0409(10) Uani 1 1 d . . .
H50 H 0.1936 0.0521 0.0355 0.049 Uiso 1 1 calc R . .
C51 C 0.26815(18) 0.1053(5) 0.08597(17) 0.0386(9) Uani 1 1 d . . .
H51 H 0.2982 0.0454 0.0688 0.046 Uiso 1 1 calc R . .
C52 C 0.09185(19) 0.1937(7) 0.0704(2) 0.0524(12) Uani 1 1 d . . .
H52A H 0.0680 0.1249 0.0924 0.079 Uiso 1 1 calc R . .
H52B H 0.0890 0.1557 0.0345 0.079 Uiso 1 1 calc R . .
H52C H 0.0742 0.2984 0.0715 0.079 Uiso 1 1 calc R . .
C53 C 0.4340(2) 0.5202(5) 0.2481(2) 0.0500(12) Uani 1 1 d . . .
H53 H 0.4126 0.4499 0.2693 0.060 Uiso 1 1 calc R . .
C54 C 0.4183(3) 0.6753(6) 0.2494(2) 0.0623(16) Uani 1 1 d . . .
H54 H 0.3861 0.7098 0.2709 0.075 Uiso 1 1 calc R . .
C55 C 0.4484(2) 0.7761(5) 0.2206(2) 0.0540(13) Uani 1 1 d . . .
H55 H 0.4380 0.8829 0.2214 0.065 Uiso 1 1 calc R . .
C56 C 0.4949(2) 0.7240(5) 0.1894(2) 0.0569(14) Uani 1 1 d . . .
H56 H 0.5175 0.7943 0.1690 0.068 Uiso 1 1 calc R . .
C57 C 0.50771(19) 0.5673(5) 0.18825(19) 0.0422(10) Uani 1 1 d . . .
H57 H 0.5385 0.5307 0.1657 0.051 Uiso 1 1 calc R . .
C58 C 0.1030(7) 0.2432(18) 0.2977(6) 0.083(4) Uiso 0.50 1 d P . .
C59 C 0.0907(7) 0.130(2) 0.3090(7) 0.091(4) Uiso 0.50 1 d P . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N25 Ni N23 102.13(18) . . ?
N25 Ni O1 141.33(14) . . ?
N23 Ni O1 116.52(19) . . ?
N25 Ni C21 102.15(16) . . ?
N23 Ni C21 155.7(2) . . ?
O1 Ni C21 39.19(16) . . ?
N25 Ni O1B 147.4(2) . . ?
N23 Ni O1B 45.3(2) . . ?
O1 Ni O1B 71.3(2) . . ?
C21 Ni O1B 110.4(2) . . ?
N25 Ni N22 95.75(12) . . ?
N23 Ni N22 89.60(13) . . ?
O1 Ni N22 85.90(13) . . ?
C21 Ni N22 88.33(13) . . ?
O1B Ni N22 84.47(19) . . ?
N25 Ni N24 95.72(12) . . ?
N23 Ni N24 88.25(13) . . ?
O1 Ni N24 84.98(13) . . ?
C21 Ni N24 89.00(13) . . ?
O1B Ni N24 86.02(19) . . ?
N22 Ni N24 168.53(11) . . ?
Cl2 Cl1 Cl3 27.9(12) . . ?
Cl2 Cl1 C58 61(2) . . ?
Cl3 Cl1 C58 43.2(11) . . ?
Cl2 Cl1 C59 64(2) . . ?
Cl3 Cl1 C59 61.1(14) . . ?
C58 Cl1 C59 31.4(8) . . ?
Cl2 Cl1 Cl4 111(3) . . ?
Cl3 Cl1 Cl4 93.8(17) . . ?
C58 Cl1 Cl4 51.3(10) . . ?
C59 Cl1 Cl4 51.9(9) . . ?
Cl3 Cl2 Cl1 113(2) . . ?
Cl3 Cl2 C58 47.7(12) . . ?
Cl1 Cl2 C58 88(2) . . ?
Cl3 Cl2 C59 79.8(13) . . ?
Cl1 Cl2 C59 87(2) . . ?
C58 Cl2 C59 35.4(7) . . ?
Cl2 Cl3 C58 108.4(15) . . ?
Cl2 Cl3 Cl1 39.5(15) . . ?
C58 Cl3 Cl1 89.2(15) . . ?
Cl2 Cl3 C59 76.9(13) . . ?
C58 Cl3 C59 35.7(8) . . ?
Cl1 Cl3 C59 74.9(14) . . ?
Cl5 Cl4 Cl6 17.5(6) . . ?
Cl5 Cl4 C58 72.5(9) . . ?
Cl6 Cl4 C58 56.1(6) . . ?
Cl5 Cl4 C59 76.2(9) . . ?
Cl6 Cl4 C59 59.5(7) . . ?
C58 Cl4 C59 34.4(6) . . ?
Cl5 Cl4 Cl1 130.2(12) . . ?
Cl6 Cl4 Cl1 113.0(10) . . ?
C58 Cl4 Cl1 58.3(10) . . ?
C59 Cl4 Cl1 59.6(10) . . ?
Cl4 Cl5 Cl6 145.7(12) . . ?
Cl4 Cl5 C58 80.0(9) . . ?
Cl6 Cl5 C58 67.6(9) . . ?
Cl4 Cl5 C59 77.3(9) . . ?
Cl6 Cl5 C59 69.7(9) . . ?
C58 Cl5 C59 35.0(6) . . ?
Cl5 Cl6 C58 82.6(10) . . ?
Cl5 Cl6 Cl4 16.8(6) . . ?
C58 Cl6 Cl4 66.9(7) . . ?
Cl5 Cl6 C59 82.0(10) . . ?
C58 Cl6 C59 37.2(7) . . ?
Cl4 Cl6 C59 66.0(7) . . ?
C21 O1 Ni 71.7(2) . . ?
N23 O1B Ni 65.1(3) . . ?
C3 N2 C1 107.7(3) . . ?
O1 C21 C4 120.5(3) . . ?
O1 C21 C1 124.7(3) . . ?
C4 C21 C1 104.7(3) . . ?
O1 C21 Ni 69.2(2) . . ?
C4 C21 Ni 118.4(3) . . ?
C1 C21 Ni 116.5(3) . . ?
C6 N22 C9 106.3(3) . . ?
C6 N22 Ni 128.0(2) . . ?
C9 N22 Ni 124.9(2) . . ?
C11 N23 C14 105.3(3) . . ?
C11 N23 O1B 118.9(4) . . ?
C14 N23 O1B 113.1(4) . . ?
C11 N23 Ni 122.1(3) . . ?
C14 N23 Ni 124.2(3) . . ?
O1B N23 Ni 69.6(3) . . ?
C16 N24 C19 105.6(3) . . ?
C16 N24 Ni 128.0(2) . . ?
C19 N24 Ni 125.3(2) . . ?
C57 N25 C53 117.3(3) . . ?
C57 N25 Ni 121.8(2) . . ?
C53 N25 Ni 120.9(3) . . ?
N2 C1 C20 124.3(3) . . ?
N2 C1 C21 109.4(3) . . ?
C20 C1 C21 126.3(3) . . ?
N2 C3 C4 110.9(3) . . ?
C5 C4 C3 125.5(3) . . ?
C5 C4 C21 127.2(3) . . ?
C3 C4 C21 107.2(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C25 118.5(3) . . ?
C6 C5 C25 120.3(3) . . ?
N22 C6 C5 124.3(3) . . ?
N22 C6 C7 110.3(3) . . ?
C5 C6 C7 125.3(3) . . ?
C8 C7 C6 106.5(3) . . ?
C7 C8 C9 107.4(3) . . ?
N22 C9 C10 125.5(3) . . ?
N22 C9 C8 109.4(3) . . ?
C10 C9 C8 125.1(3) . . ?
C9 C10 C11 123.4(3) . . ?
C9 C10 C32 119.0(3) . . ?
C11 C10 C32 117.6(3) . . ?
N23 C11 C12 109.4(3) . . ?
N23 C11 C10 125.4(4) . . ?
C12 C11 C10 125.2(3) . . ?
C13 C12 C11 108.4(3) . . ?
C12 C13 C14 108.5(3) . . ?
N23 C14 C15 126.6(4) . . ?
N23 C14 C13 108.4(3) . . ?
C15 C14 C13 124.9(4) . . ?
C16 C15 C14 122.5(4) . . ?
C16 C15 C39 120.0(3) . . ?
C14 C15 C39 117.5(3) . . ?
N24 C16 C15 124.1(3) . . ?
N24 C16 C17 110.4(3) . . ?
C15 C16 C17 125.4(3) . . ?
C18 C17 C16 106.7(3) . . ?
C17 C18 C19 106.7(3) . . ?
N24 C19 C20 125.0(3) . . ?
N24 C19 C18 110.5(3) . . ?
C20 C19 C18 124.5(3) . . ?
C1 C20 C19 122.8(3) . . ?
C1 C20 C46 119.5(3) . . ?
C19 C20 C46 117.6(3) . . ?
C26 C25 C30 117.4(4) . . ?
C26 C25 C5 120.4(3) . . ?
C30 C25 C5 122.2(3) . . ?
C25 C26 C27 121.1(4) . . ?
C28 C27 C26 121.2(4) . . ?
C27 C28 C29 117.6(4) . . ?
C27 C28 C31 121.7(5) . . ?
C29 C28 C31 120.7(5) . . ?
C30 C29 C28 121.1(4) . . ?
C29 C30 C25 121.6(4) . . ?
C33 C32 C37 117.2(3) . . ?
C33 C32 C10 121.3(4) . . ?
C37 C32 C10 121.5(3) . . ?
C32 C33 C34 121.6(4) . . ?
C35 C34 C33 120.3(4) . . ?
C34 C35 C36 119.1(4) . . ?
C34 C35 C38 120.7(4) . . ?
C36 C35 C38 120.2(4) . . ?
C35 C36 C37 119.9(4) . . ?
C36 C37 C32 121.8(4) . . ?
C40 C39 C44 117.4(4) . . ?
C40 C39 C15 120.3(4) . . ?
C44 C39 C15 122.3(3) . . ?
C41 C40 C39 121.5(4) . . ?
C40 C41 C42 120.3(4) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 C45 122.3(5) . . ?
C41 C42 C45 119.4(5) . . ?
C42 C43 C44 121.6(4) . . ?
C43 C44 C39 120.9(4) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 C20 122.7(3) . . ?
C47 C46 C20 118.7(4) . . ?
C48 C47 C46 120.2(4) . . ?
C49 C48 C47 121.8(4) . . ?
C48 C49 C50 117.7(3) . . ?
C48 C49 C52 121.6(4) . . ?
C50 C49 C52 120.6(4) . . ?
C49 C50 C51 120.7(4) . . ?
C46 C51 C50 121.2(4) . . ?
N25 C53 C54 122.4(4) . . ?
C55 C54 C53 119.8(4) . . ?
C54 C55 C56 119.4(4) . . ?
C55 C56 C57 118.7(4) . . ?
N25 C57 C56 122.5(4) . . ?
C59 C58 Cl3 97.6(16) . . ?
C59 C58 Cl6 76.9(13) . . ?
Cl3 C58 Cl6 172.7(14) . . ?
C59 C58 Cl2 76.8(13) . . ?
Cl3 C58 Cl2 23.9(6) . . ?
Cl6 C58 Cl2 148.9(12) . . ?
C59 C58 Cl5 77.0(13) . . ?
Cl3 C58 Cl5 144.6(13) . . ?
Cl6 C58 Cl5 29.8(4) . . ?
Cl2 C58 Cl5 126.2(11) . . ?
C59 C58 Cl4 74.8(13) . . ?
Cl3 C58 Cl4 117.2(12) . . ?
Cl6 C58 Cl4 57.0(7) . . ?
Cl2 C58 Cl4 100.0(9) . . ?
Cl5 C58 Cl4 27.4(4) . . ?
C59 C58 Cl1 77.1(16) . . ?
Cl3 C58 Cl1 47.6(11) . . ?
Cl6 C58 Cl1 125.6(14) . . ?
Cl2 C58 Cl1 30.6(9) . . ?
Cl5 C58 Cl1 97.7(12) . . ?
Cl4 C58 Cl1 70.5(11) . . ?
C58 C59 Cl6 65.8(13) . . ?
C58 C59 Cl2 67.8(13) . . ?
Cl6 C59 Cl2 130.8(11) . . ?
C58 C59 Cl3 46.7(11) . . ?
Cl6 C59 Cl3 112.4(11) . . ?
Cl2 C59 Cl3 23.3(4) . . ?
C58 C59 Cl5 68.0(12) . . ?
Cl6 C59 Cl5 28.2(4) . . ?
Cl2 C59 Cl5 116.1(10) . . ?
Cl3 C59 Cl5 107.0(9) . . ?
C58 C59 Cl4 70.8(13) . . ?
Cl6 C59 Cl4 54.5(6) . . ?
Cl2 C59 Cl4 95.3(9) . . ?
Cl3 C59 Cl4 94.4(9) . . ?
Cl5 C59 Cl4 26.5(4) . . ?
C58 C59 Cl1 71.5(16) . . ?
Cl6 C59 Cl1 116.6(13) . . ?
Cl2 C59 Cl1 29.7(9) . . ?
Cl3 C59 Cl1 44.0(10) . . ?
Cl5 C59 Cl1 93.0(12) . . ?
Cl4 C59 Cl1 68.5(11) . . ?
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
Ni N25 2.003(3) . ?
Ni N23 2.005(4) . ?
Ni O1 2.037(4) . ?
Ni C21 2.069(4) . ?
Ni O1B 2.072(6) . ?
Ni N22 2.088(3) . ?
Ni N24 2.100(3) . ?
Cl1 Cl2 0.98(3) . ?
Cl1 Cl3 1.42(3) . ?
Cl1 C58 1.92(4) . ?
Cl1 C59 1.98(4) . ?
Cl1 Cl4 2.13(3) . ?
Cl2 Cl3 0.720(11) . ?
Cl2 C58 1.688(18) . ?
Cl2 C59 1.776(19) . ?
Cl3 C58 1.317(17) . ?
Cl3 C59 1.794(19) . ?
Cl4 Cl5 0.826(9) . ?
Cl4 Cl6 1.609(12) . ?
Cl4 C58 1.766(17) . ?
Cl4 C59 1.805(17) . ?
Cl5 Cl6 0.858(9) . ?
Cl5 C58 1.710(16) . ?
Cl5 C59 1.797(16) . ?
Cl6 C58 1.594(18) . ?
Cl6 C59 1.702(18) . ?
O1 C21 1.377(5) . ?
O1B N23 1.571(8) . ?
N2 C3 1.348(5) . ?
N2 C1 1.393(5) . ?
C21 C4 1.427(5) . ?
C21 C1 1.444(5) . ?
N22 C6 1.365(5) . ?
N22 C9 1.374(4) . ?
N23 C11 1.401(5) . ?
N23 C14 1.411(5) . ?
N24 C16 1.366(5) . ?
N24 C19 1.368(4) . ?
N25 C57 1.337(5) . ?
N25 C53 1.344(5) . ?
C1 C20 1.398(5) . ?
C3 C4 1.409(5) . ?
C4 C5 1.403(4) . ?
C5 C6 1.420(5) . ?
C5 C25 1.484(5) . ?
C6 C7 1.445(4) . ?
C7 C8 1.347(5) . ?
C8 C9 1.446(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.418(5) . ?
C10 C32 1.480(5) . ?
C11 C12 1.406(5) . ?
C12 C13 1.341(5) . ?
C13 C14 1.419(5) . ?
C14 C15 1.412(5) . ?
C15 C16 1.402(5) . ?
C15 C39 1.494(5) . ?
C16 C17 1.437(5) . ?
C17 C18 1.351(5) . ?
C18 C19 1.436(5) . ?
C19 C20 1.410(5) . ?
C20 C46 1.488(5) . ?
C25 C26 1.380(6) . ?
C25 C30 1.397(5) . ?
C26 C27 1.402(6) . ?
C27 C28 1.377(7) . ?
C28 C29 1.401(7) . ?
C28 C31 1.511(6) . ?
C29 C30 1.374(6) . ?
C32 C33 1.390(5) . ?
C32 C37 1.397(6) . ?
C33 C34 1.397(5) . ?
C34 C35 1.389(6) . ?
C35 C36 1.392(6) . ?
C35 C38 1.520(5) . ?
C36 C37 1.396(5) . ?
C39 C40 1.386(6) . ?
C39 C44 1.399(5) . ?
C40 C41 1.382(6) . ?
C41 C42 1.400(7) . ?
C42 C43 1.367(7) . ?
C42 C45 1.523(7) . ?
C43 C44 1.376(6) . ?
C46 C51 1.366(6) . ?
C46 C47 1.401(5) . ?
C47 C48 1.388(5) . ?
C48 C49 1.382(6) . ?
C49 C50 1.393(6) . ?
C49 C52 1.517(5) . ?
C50 C51 1.402(5) . ?
C53 C54 1.383(6) . ?
C54 C55 1.331(7) . ?
C55 C56 1.380(7) . ?
C56 C57 1.382(6) . ?
C58 C59 1.057(19) . ?
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
C58 Cl1 Cl2 Cl3 -42.1(17) . . . . ?
C59 Cl1 Cl2 Cl3 -77.5(19) . . . . ?
Cl4 Cl1 Cl2 Cl3 -55(3) . . . . ?
Cl3 Cl1 Cl2 C58 42.1(17) . . . . ?
C59 Cl1 Cl2 C58 -35.4(7) . . . . ?
Cl4 Cl1 Cl2 C58 -13.2(19) . . . . ?
Cl3 Cl1 Cl2 C59 77.5(19) . . . . ?
C58 Cl1 Cl2 C59 35.4(7) . . . . ?
Cl4 Cl1 Cl2 C59 22.3(18) . . . . ?
Cl1 Cl2 Cl3 C58 65(3) . . . . ?
C59 Cl2 Cl3 C58 -17.2(12) . . . . ?
C58 Cl2 Cl3 Cl1 -65(3) . . . . ?
C59 Cl2 Cl3 Cl1 -82(2) . . . . ?
Cl1 Cl2 Cl3 C59 82(2) . . . . ?
C58 Cl2 Cl3 C59 17.2(12) . . . . ?
C58 Cl1 Cl3 Cl2 121(3) . . . . ?
C59 Cl1 Cl3 Cl2 88(2) . . . . ?
Cl4 Cl1 Cl3 Cl2 130(3) . . . . ?
Cl2 Cl1 Cl3 C58 -121(3) . . . . ?
C59 Cl1 Cl3 C58 -33.2(9) . . . . ?
Cl4 Cl1 Cl3 C58 8.9(13) . . . . ?
Cl2 Cl1 Cl3 C59 -88(2) . . . . ?
C58 Cl1 Cl3 C59 33.2(9) . . . . ?
Cl4 Cl1 Cl3 C59 42.1(10) . . . . ?
Cl2 Cl1 Cl4 Cl5 5(3) . . . . ?
Cl3 Cl1 Cl4 Cl5 -17(2) . . . . ?
C58 Cl1 Cl4 Cl5 -9.6(17) . . . . ?
C59 Cl1 Cl4 Cl5 30.8(17) . . . . ?
Cl2 Cl1 Cl4 Cl6 2(3) . . . . ?
Cl3 Cl1 Cl4 Cl6 -20.9(19) . . . . ?
C58 Cl1 Cl4 Cl6 -13.1(12) . . . . ?
C59 Cl1 Cl4 Cl6 27.3(12) . . . . ?
Cl2 Cl1 Cl4 C58 15(2) . . . . ?
Cl3 Cl1 Cl4 C58 -7.8(11) . . . . ?
C59 Cl1 Cl4 C58 40.4(8) . . . . ?
Cl2 Cl1 Cl4 C59 -26(2) . . . . ?
Cl3 Cl1 Cl4 C59 -48.2(14) . . . . ?
C58 Cl1 Cl4 C59 -40.4(8) . . . . ?
C58 Cl4 Cl5 Cl6 -19(2) . . . . ?
C59 Cl4 Cl5 Cl6 16(2) . . . . ?
Cl1 Cl4 Cl5 Cl6 -11(3) . . . . ?
Cl6 Cl4 Cl5 C58 19(2) . . . . ?
C59 Cl4 Cl5 C58 35.6(6) . . . . ?
Cl1 Cl4 Cl5 C58 8.6(15) . . . . ?
Cl6 Cl4 Cl5 C59 -16(2) . . . . ?
C58 Cl4 Cl5 C59 -35.6(6) . . . . ?
Cl1 Cl4 Cl5 C59 -27.0(15) . . . . ?
Cl4 Cl5 Cl6 C58 21(2) . . . . ?
C59 Cl5 Cl6 C58 37.6(7) . . . . ?
C58 Cl5 Cl6 Cl4 -21(2) . . . . ?
C59 Cl5 Cl6 Cl4 17(2) . . . . ?
Cl4 Cl5 Cl6 C59 -17(2) . . . . ?
C58 Cl5 Cl6 C59 -37.6(7) . . . . ?
C58 Cl4 Cl6 Cl5 158(3) . . . . ?
C59 Cl4 Cl6 Cl5 -161(3) . . . . ?
Cl1 Cl4 Cl6 Cl5 171(3) . . . . ?
Cl5 Cl4 Cl6 C58 -158(3) . . . . ?
C59 Cl4 Cl6 C58 40.7(7) . . . . ?
Cl1 Cl4 Cl6 C58 13.4(12) . . . . ?
Cl5 Cl4 Cl6 C59 161(3) . . . . ?
C58 Cl4 Cl6 C59 -40.7(7) . . . . ?
Cl1 Cl4 Cl6 C59 -27.3(12) . . . . ?
N25 Ni O1 C21 1.7(3) . . . . ?
N23 Ni O1 C21 -179.89(19) . . . . ?
O1B Ni O1 C21 -177.9(3) . . . . ?
N22 Ni O1 C21 -92.4(2) . . . . ?
N24 Ni O1 C21 94.6(2) . . . . ?
N25 Ni O1B N23 2.9(5) . . . . ?
O1 Ni O1B N23 -177.5(3) . . . . ?
C21 Ni O1B N23 -178.9(2) . . . . ?
N22 Ni O1B N23 94.9(2) . . . . ?
N24 Ni O1B N23 -91.5(2) . . . . ?
Ni O1 C21 C4 111.5(4) . . . . ?
Ni O1 C21 C1 -108.5(4) . . . . ?
N25 Ni C21 O1 -178.9(2) . . . . ?
N23 Ni C21 O1 0.2(4) . . . . ?
O1B Ni C21 O1 2.1(3) . . . . ?
N22 Ni C21 O1 85.6(2) . . . . ?
N24 Ni C21 O1 -83.3(2) . . . . ?
N25 Ni C21 C4 66.8(3) . . . . ?
N23 Ni C21 C4 -114.1(4) . . . . ?
O1 Ni C21 C4 -114.3(4) . . . . ?
O1B Ni C21 C4 -112.2(4) . . . . ?
N22 Ni C21 C4 -28.8(3) . . . . ?
N24 Ni C21 C4 162.4(3) . . . . ?
N25 Ni C21 C1 -59.5(3) . . . . ?
N23 Ni C21 C1 119.6(4) . . . . ?
O1 Ni C21 C1 119.4(4) . . . . ?
O1B Ni C21 C1 121.5(3) . . . . ?
N22 Ni C21 C1 -155.0(3) . . . . ?
N24 Ni C21 C1 36.1(3) . . . . ?
N25 Ni N22 C6 -99.2(3) . . . . ?
N23 Ni N22 C6 158.6(3) . . . . ?
O1 Ni N22 C6 42.0(3) . . . . ?
C21 Ni N22 C6 2.8(3) . . . . ?
O1B Ni N22 C6 113.5(3) . . . . ?
N24 Ni N22 C6 79.4(7) . . . . ?
N25 Ni N22 C9 92.5(3) . . . . ?
N23 Ni N22 C9 -9.6(3) . . . . ?
O1 Ni N22 C9 -126.2(3) . . . . ?
C21 Ni N22 C9 -165.4(3) . . . . ?
O1B Ni N22 C9 -54.7(3) . . . . ?
N24 Ni N22 C9 -88.8(7) . . . . ?
Ni O1B N23 C11 -116.3(4) . . . . ?
Ni O1B N23 C14 119.5(3) . . . . ?
N25 Ni N23 C11 -66.4(4) . . . . ?
O1 Ni N23 C11 114.6(4) . . . . ?
C21 Ni N23 C11 114.5(5) . . . . ?
O1B Ni N23 C11 112.0(5) . . . . ?
N22 Ni N23 C11 29.4(4) . . . . ?
N24 Ni N23 C11 -161.9(4) . . . . ?
N25 Ni N23 C14 76.9(5) . . . . ?
O1 Ni N23 C14 -102.1(4) . . . . ?
C21 Ni N23 C14 -102.2(5) . . . . ?
O1B Ni N23 C14 -104.7(5) . . . . ?
N22 Ni N23 C14 172.7(4) . . . . ?
N24 Ni N23 C14 -18.6(4) . . . . ?
N25 Ni N23 O1B -178.4(3) . . . . ?
O1 Ni N23 O1B 2.6(3) . . . . ?
C21 Ni N23 O1B 2.5(5) . . . . ?
N22 Ni N23 O1B -82.6(3) . . . . ?
N24 Ni N23 O1B 86.1(3) . . . . ?
N25 Ni N24 C16 -104.6(3) . . . . ?
N23 Ni N24 C16 -2.6(3) . . . . ?
O1 Ni N24 C16 114.2(3) . . . . ?
C21 Ni N24 C16 153.3(3) . . . . ?
O1B Ni N24 C16 42.7(3) . . . . ?
N22 Ni N24 C16 76.7(7) . . . . ?
N25 Ni N24 C19 89.0(3) . . . . ?
N23 Ni N24 C19 -169.0(3) . . . . ?
O1 Ni N24 C19 -52.2(3) . . . . ?
C21 Ni N24 C19 -13.1(3) . . . . ?
O1B Ni N24 C19 -123.7(3) . . . . ?
N22 Ni N24 C19 -89.7(7) . . . . ?
N23 Ni N25 C57 116.3(3) . . . . ?
O1 Ni N25 C57 -65.2(4) . . . . ?
C21 Ni N25 C57 -64.1(4) . . . . ?
O1B Ni N25 C57 114.2(5) . . . . ?
N22 Ni N25 C57 25.5(4) . . . . ?
N24 Ni N25 C57 -154.3(3) . . . . ?
N23 Ni N25 C53 -65.7(4) . . . . ?
O1 Ni N25 C53 112.8(4) . . . . ?
C21 Ni N25 C53 113.9(4) . . . . ?
O1B Ni N25 C53 -67.8(5) . . . . ?
N22 Ni N25 C53 -156.5(4) . . . . ?
N24 Ni N25 C53 23.7(4) . . . . ?
C3 N2 C1 C20 177.9(4) . . . . ?
C3 N2 C1 C21 -2.2(5) . . . . ?
O1 C21 C1 N2 -141.6(4) . . . . ?
C4 C21 C1 N2 3.5(5) . . . . ?
Ni C21 C1 N2 136.4(3) . . . . ?
O1 C21 C1 C20 38.3(7) . . . . ?
C4 C21 C1 C20 -176.5(4) . . . . ?
Ni C21 C1 C20 -43.7(6) . . . . ?
C1 N2 C3 C4 -0.1(5) . . . . ?
N2 C3 C4 C5 -177.5(4) . . . . ?
N2 C3 C4 C21 2.4(5) . . . . ?
O1 C21 C4 C5 -36.7(6) . . . . ?
C1 C21 C4 C5 176.4(4) . . . . ?
Ni C21 C4 C5 44.6(6) . . . . ?
O1 C21 C4 C3 143.4(4) . . . . ?
C1 C21 C4 C3 -3.5(5) . . . . ?
Ni C21 C4 C3 -135.3(3) . . . . ?
C3 C4 C5 C6 157.7(4) . . . . ?
C21 C4 C5 C6 -22.1(6) . . . . ?
C3 C4 C5 C25 -19.4(6) . . . . ?
C21 C4 C5 C25 160.8(4) . . . . ?
C9 N22 C6 C5 -173.2(3) . . . . ?
Ni N22 C6 C5 16.9(5) . . . . ?
C9 N22 C6 C7 2.1(4) . . . . ?
Ni N22 C6 C7 -167.9(2) . . . . ?
C4 C5 C6 N22 -11.9(5) . . . . ?
C25 C5 C6 N22 165.2(3) . . . . ?
C4 C5 C6 C7 173.6(3) . . . . ?
C25 C5 C6 C7 -9.4(5) . . . . ?
N22 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C7 C8 173.2(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C6 N22 C9 C10 179.7(4) . . . . ?
Ni N22 C9 C10 -10.0(5) . . . . ?
C6 N22 C9 C8 -1.4(4) . . . . ?
Ni N22 C9 C8 168.9(2) . . . . ?
C7 C8 C9 N22 0.2(4) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
N22 C9 C10 C11 15.2(6) . . . . ?
C8 C9 C10 C11 -163.6(4) . . . . ?
N22 C9 C10 C32 -165.8(3) . . . . ?
C8 C9 C10 C32 15.5(6) . . . . ?
C14 N23 C11 C12 -2.8(5) . . . . ?
O1B N23 C11 C12 -130.8(5) . . . . ?
Ni N23 C11 C12 146.3(3) . . . . ?
C14 N23 C11 C10 176.2(4) . . . . ?
O1B N23 C11 C10 48.2(7) . . . . ?
Ni N23 C11 C10 -34.6(7) . . . . ?
C9 C10 C11 N23 8.9(7) . . . . ?
C32 C10 C11 N23 -170.2(4) . . . . ?
C9 C10 C11 C12 -172.2(4) . . . . ?
C32 C10 C11 C12 8.7(6) . . . . ?
N23 C11 C12 C13 2.1(5) . . . . ?
C10 C11 C12 C13 -177.0(4) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 N23 C14 C15 -179.9(4) . . . . ?
O1B N23 C14 C15 -48.6(7) . . . . ?
Ni N23 C14 C15 31.7(7) . . . . ?
C11 N23 C14 C13 2.6(5) . . . . ?
O1B N23 C14 C13 133.9(4) . . . . ?
Ni N23 C14 C13 -145.8(3) . . . . ?
C12 C13 C14 N23 -1.4(5) . . . . ?
C12 C13 C14 C15 -178.9(4) . . . . ?
N23 C14 C15 C16 -17.1(7) . . . . ?
C13 C14 C15 C16 160.0(4) . . . . ?
N23 C14 C15 C39 164.2(5) . . . . ?
C13 C14 C15 C39 -18.7(6) . . . . ?
C19 N24 C16 C15 -176.1(3) . . . . ?
Ni N24 C16 C15 15.4(5) . . . . ?
C19 N24 C16 C17 1.2(4) . . . . ?
Ni N24 C16 C17 -167.3(2) . . . . ?
C14 C15 C16 N24 -7.8(6) . . . . ?
C39 C15 C16 N24 170.8(3) . . . . ?
C14 C15 C16 C17 175.3(4) . . . . ?
C39 C15 C16 C17 -6.0(6) . . . . ?
N24 C16 C17 C18 -2.0(4) . . . . ?
C15 C16 C17 C18 175.2(4) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C16 N24 C19 C20 179.2(3) . . . . ?
Ni N24 C19 C20 -11.9(5) . . . . ?
C16 N24 C19 C18 0.0(4) . . . . ?
Ni N24 C19 C18 168.9(2) . . . . ?
C17 C18 C19 N24 -1.2(4) . . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
N2 C1 C20 C19 -167.3(4) . . . . ?
C21 C1 C20 C19 12.8(7) . . . . ?
N2 C1 C20 C46 10.4(6) . . . . ?
C21 C1 C20 C46 -169.5(4) . . . . ?
N24 C19 C20 C1 18.7(6) . . . . ?
C18 C19 C20 C1 -162.2(4) . . . . ?
N24 C19 C20 C46 -159.1(3) . . . . ?
C18 C19 C20 C46 20.0(6) . . . . ?
C4 C5 C25 C26 -46.6(5) . . . . ?
C6 C5 C25 C26 136.3(4) . . . . ?
C4 C5 C25 C30 130.9(4) . . . . ?
C6 C5 C25 C30 -46.2(5) . . . . ?
C30 C25 C26 C27 0.4(6) . . . . ?
C5 C25 C26 C27 178.0(4) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C26 C27 C28 C31 -176.5(4) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C31 C28 C29 C30 176.8(4) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C26 C25 C30 C29 -0.1(6) . . . . ?
C5 C25 C30 C29 -177.7(4) . . . . ?
C9 C10 C32 C33 54.4(5) . . . . ?
C11 C10 C32 C33 -126.5(4) . . . . ?
C9 C10 C32 C37 -125.5(4) . . . . ?
C11 C10 C32 C37 53.7(5) . . . . ?
C37 C32 C33 C34 0.5(6) . . . . ?
C10 C32 C33 C34 -179.3(4) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C33 C34 C35 C38 177.4(4) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C38 C35 C36 C37 -178.9(4) . . . . ?
C35 C36 C37 C32 1.8(6) . . . . ?
C33 C32 C37 C36 -2.0(6) . . . . ?
C10 C32 C37 C36 177.8(3) . . . . ?
C16 C15 C39 C40 128.3(4) . . . . ?
C14 C15 C39 C40 -52.9(6) . . . . ?
C16 C15 C39 C44 -50.3(6) . . . . ?
C14 C15 C39 C44 128.5(4) . . . . ?
C44 C39 C40 C41 0.3(7) . . . . ?
C15 C39 C40 C41 -178.3(5) . . . . ?
C39 C40 C41 C42 -1.5(8) . . . . ?
C40 C41 C42 C43 1.3(9) . . . . ?
C40 C41 C42 C45 179.3(6) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C45 C42 C43 C44 -177.7(6) . . . . ?
C42 C43 C44 C39 -1.5(7) . . . . ?
C40 C39 C44 C43 1.2(6) . . . . ?
C15 C39 C44 C43 179.8(4) . . . . ?
C1 C20 C46 C51 56.3(6) . . . . ?
C19 C20 C46 C51 -125.9(4) . . . . ?
C1 C20 C46 C47 -127.5(4) . . . . ?
C19 C20 C46 C47 50.3(5) . . . . ?
C51 C46 C47 C48 0.6(6) . . . . ?
C20 C46 C47 C48 -175.8(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C47 C48 C49 C52 176.0(4) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C52 C49 C50 C51 -176.1(4) . . . . ?
C47 C46 C51 C50 -0.7(6) . . . . ?
C20 C46 C51 C50 175.5(4) . . . . ?
C49 C50 C51 C46 0.5(7) . . . . ?
C57 N25 C53 C54 0.0(8) . . . . ?
Ni N25 C53 C54 -178.1(5) . . . . ?
N25 C53 C54 C55 -1.1(10) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
C54 C55 C56 C57 1.4(9) . . . . ?
C53 N25 C57 C56 1.8(7) . . . . ?
Ni N25 C57 C56 179.9(4) . . . . ?
C55 C56 C57 N25 -2.6(9) . . . . ?
Cl2 Cl3 C58 C59 30(2) . . . . ?
Cl1 Cl3 C58 C59 64.7(19) . . . . ?
Cl2 Cl3 C58 Cl6 -11(11) . . . . ?
Cl1 Cl3 C58 Cl6 24(11) . . . . ?
C59 Cl3 C58 Cl6 -41(10) . . . . ?
Cl1 Cl3 C58 Cl2 35.2(17) . . . . ?
C59 Cl3 C58 Cl2 -30(2) . . . . ?
Cl2 Cl3 C58 Cl5 -49(3) . . . . ?
Cl1 Cl3 C58 Cl5 -13(3) . . . . ?
C59 Cl3 C58 Cl5 -78(2) . . . . ?
Cl2 Cl3 C58 Cl4 -47.2(19) . . . . ?
Cl1 Cl3 C58 Cl4 -12.1(18) . . . . ?
C59 Cl3 C58 Cl4 -76.8(16) . . . . ?
Cl2 Cl3 C58 Cl1 -35.2(17) . . . . ?
C59 Cl3 C58 Cl1 -64.7(19) . . . . ?
Cl5 Cl6 C58 C59 -86.6(15) . . . . ?
Cl4 Cl6 C58 C59 -80.2(13) . . . . ?
Cl5 Cl6 C58 Cl3 -45(11) . . . . ?
Cl4 Cl6 C58 Cl3 -38(11) . . . . ?
C59 Cl6 C58 Cl3 42(10) . . . . ?
Cl5 Cl6 C58 Cl2 -54(2) . . . . ?
Cl4 Cl6 C58 Cl2 -47(2) . . . . ?
C59 Cl6 C58 Cl2 32.9(18) . . . . ?
Cl4 Cl6 C58 Cl5 6.3(7) . . . . ?
C59 Cl6 C58 Cl5 86.6(15) . . . . ?
Cl5 Cl6 C58 Cl4 -6.3(7) . . . . ?
C59 Cl6 C58 Cl4 80.2(13) . . . . ?
Cl5 Cl6 C58 Cl1 -23.3(18) . . . . ?
Cl4 Cl6 C58 Cl1 -16.9(15) . . . . ?
C59 Cl6 C58 Cl1 63.3(18) . . . . ?
Cl3 Cl2 C58 C59 -150(2) . . . . ?
Cl1 Cl2 C58 C59 87(2) . . . . ?
Cl1 Cl2 C58 Cl3 -123(3) . . . . ?
C59 Cl2 C58 Cl3 150(2) . . . . ?
Cl3 Cl2 C58 Cl6 177(3) . . . . ?
Cl1 Cl2 C58 Cl6 54(3) . . . . ?
C59 Cl2 C58 Cl6 -32.9(18) . . . . ?
Cl3 Cl2 C58 Cl5 147(2) . . . . ?
Cl1 Cl2 C58 Cl5 24(2) . . . . ?
C59 Cl2 C58 Cl5 -62.7(14) . . . . ?
Cl3 Cl2 C58 Cl4 138.5(18) . . . . ?
Cl1 Cl2 C58 Cl4 15(2) . . . . ?
C59 Cl2 C58 Cl4 -71.7(13) . . . . ?
Cl3 Cl2 C58 Cl1 123(3) . . . . ?
C59 Cl2 C58 Cl1 -87(2) . . . . ?
Cl4 Cl5 C58 C59 -82.1(14) . . . . ?
Cl6 Cl5 C58 C59 86.3(15) . . . . ?
Cl4 Cl5 C58 Cl3 3(2) . . . . ?
Cl6 Cl5 C58 Cl3 171(2) . . . . ?
C59 Cl5 C58 Cl3 85(2) . . . . ?
Cl4 Cl5 C58 Cl6 -168.4(13) . . . . ?
C59 Cl5 C58 Cl6 -86.3(15) . . . . ?
Cl4 Cl5 C58 Cl2 -19.4(13) . . . . ?
Cl6 Cl5 C58 Cl2 149.0(15) . . . . ?
C59 Cl5 C58 Cl2 62.6(14) . . . . ?
Cl6 Cl5 C58 Cl4 168.4(13) . . . . ?
C59 Cl5 C58 Cl4 82.1(14) . . . . ?
Cl4 Cl5 C58 Cl1 -7.3(13) . . . . ?
Cl6 Cl5 C58 Cl1 161.1(15) . . . . ?
C59 Cl5 C58 Cl1 74.7(16) . . . . ?
Cl5 Cl4 C58 C59 90.9(15) . . . . ?
Cl6 Cl4 C58 C59 84.1(14) . . . . ?
Cl1 Cl4 C58 C59 -81.4(16) . . . . ?
Cl5 Cl4 C58 Cl3 -178.2(14) . . . . ?
Cl6 Cl4 C58 Cl3 174.9(15) . . . . ?
C59 Cl4 C58 Cl3 90.8(17) . . . . ?
Cl1 Cl4 C58 Cl3 9.4(14) . . . . ?
Cl5 Cl4 C58 Cl6 6.9(8) . . . . ?
C59 Cl4 C58 Cl6 -84.1(14) . . . . ?
Cl1 Cl4 C58 Cl6 -165.5(13) . . . . ?
Cl5 Cl4 C58 Cl2 164.2(11) . . . . ?
Cl6 Cl4 C58 Cl2 157.3(11) . . . . ?
C59 Cl4 C58 Cl2 73.3(13) . . . . ?
Cl1 Cl4 C58 Cl2 -8.1(12) . . . . ?
Cl6 Cl4 C58 Cl5 -6.9(8) . . . . ?
C59 Cl4 C58 Cl5 -90.9(15) . . . . ?
Cl1 Cl4 C58 Cl5 -172.3(14) . . . . ?
Cl5 Cl4 C58 Cl1 172.3(14) . . . . ?
Cl6 Cl4 C58 Cl1 165.5(13) . . . . ?
C59 Cl4 C58 Cl1 81.4(16) . . . . ?
Cl2 Cl1 C58 C59 -86(2) . . . . ?
Cl3 Cl1 C58 C59 -113.1(18) . . . . ?
Cl4 Cl1 C58 C59 78.3(13) . . . . ?
Cl2 Cl1 C58 Cl3 27.2(14) . . . . ?
C59 Cl1 C58 Cl3 113.1(18) . . . . ?
Cl4 Cl1 C58 Cl3 -168.6(17) . . . . ?
Cl2 Cl1 C58 Cl6 -149.2(19) . . . . ?
Cl3 Cl1 C58 Cl6 -176.4(17) . . . . ?
C59 Cl1 C58 Cl6 -63.3(16) . . . . ?
Cl4 Cl1 C58 Cl6 15.0(13) . . . . ?
Cl3 Cl1 C58 Cl2 -27.2(14) . . . . ?
C59 Cl1 C58 Cl2 86(2) . . . . ?
Cl4 Cl1 C58 Cl2 164(2) . . . . ?
Cl2 Cl1 C58 Cl5 -161(2) . . . . ?
Cl3 Cl1 C58 Cl5 172.2(15) . . . . ?
C59 Cl1 C58 Cl5 -74.7(13) . . . . ?
Cl4 Cl1 C58 Cl5 3.6(6) . . . . ?
Cl2 Cl1 C58 Cl4 -164(2) . . . . ?
Cl3 Cl1 C58 Cl4 168.6(17) . . . . ?
C59 Cl1 C58 Cl4 -78.3(13) . . . . ?
Cl3 C58 C59 Cl6 -175.1(13) . . . . ?
Cl2 C58 C59 Cl6 -163.3(9) . . . . ?
Cl5 C58 C59 Cl6 -30.6(4) . . . . ?
Cl4 C58 C59 Cl6 -58.9(6) . . . . ?
Cl1 C58 C59 Cl6 -131.8(13) . . . . ?
Cl3 C58 C59 Cl2 -11.8(8) . . . . ?
Cl6 C58 C59 Cl2 163.3(9) . . . . ?
Cl5 C58 C59 Cl2 132.6(8) . . . . ?
Cl4 C58 C59 Cl2 104.4(8) . . . . ?
Cl1 C58 C59 Cl2 31.4(9) . . . . ?
Cl6 C58 C59 Cl3 175.1(13) . . . . ?
Cl2 C58 C59 Cl3 11.8(8) . . . . ?
Cl5 C58 C59 Cl3 144.4(12) . . . . ?
Cl4 C58 C59 Cl3 116.2(12) . . . . ?
Cl1 C58 C59 Cl3 43.3(12) . . . . ?
Cl3 C58 C59 Cl5 -144.4(12) . . . . ?
Cl6 C58 C59 Cl5 30.6(4) . . . . ?
Cl2 C58 C59 Cl5 -132.6(8) . . . . ?
Cl4 C58 C59 Cl5 -28.2(3) . . . . ?
Cl1 C58 C59 Cl5 -101.2(11) . . . . ?
Cl3 C58 C59 Cl4 -116.2(12) . . . . ?
Cl6 C58 C59 Cl4 58.9(6) . . . . ?
Cl2 C58 C59 Cl4 -104.4(8) . . . . ?
Cl5 C58 C59 Cl4 28.2(3) . . . . ?
Cl1 C58 C59 Cl4 -73.0(11) . . . . ?
Cl3 C58 C59 Cl1 -43.3(12) . . . . ?
Cl6 C58 C59 Cl1 131.8(13) . . . . ?
Cl2 C58 C59 Cl1 -31.4(9) . . . . ?
Cl5 C58 C59 Cl1 101.2(11) . . . . ?
Cl4 C58 C59 Cl1 73.0(11) . . . . ?
Cl5 Cl6 C59 C58 88.2(15) . . . . ?
Cl4 Cl6 C59 C58 82.9(13) . . . . ?
Cl5 Cl6 C59 Cl2 67.6(15) . . . . ?
C58 Cl6 C59 Cl2 -20.6(12) . . . . ?
Cl4 Cl6 C59 Cl2 62.3(13) . . . . ?
Cl5 Cl6 C59 Cl3 84.3(12) . . . . ?
C58 Cl6 C59 Cl3 -3.9(10) . . . . ?
Cl4 Cl6 C59 Cl3 79.0(9) . . . . ?
C58 Cl6 C59 Cl5 -88.2(15) . . . . ?
Cl4 Cl6 C59 Cl5 -5.3(7) . . . . ?
Cl5 Cl6 C59 Cl4 5.3(7) . . . . ?
C58 Cl6 C59 Cl4 -82.9(13) . . . . ?
Cl5 Cl6 C59 Cl1 36.0(16) . . . . ?
C58 Cl6 C59 Cl1 -52.2(16) . . . . ?
Cl4 Cl6 C59 Cl1 30.7(13) . . . . ?
Cl3 Cl2 C59 C58 22.2(16) . . . . ?
Cl1 Cl2 C59 C58 -92(2) . . . . ?
Cl3 Cl2 C59 Cl6 42.5(18) . . . . ?
Cl1 Cl2 C59 Cl6 -71(3) . . . . ?
C58 Cl2 C59 Cl6 20.3(12) . . . . ?
Cl1 Cl2 C59 Cl3 -114(2) . . . . ?
C58 Cl2 C59 Cl3 -22.2(16) . . . . ?
Cl3 Cl2 C59 Cl5 71.6(15) . . . . ?
Cl1 Cl2 C59 Cl5 -42(2) . . . . ?
C58 Cl2 C59 Cl5 49.4(12) . . . . ?
Cl3 Cl2 C59 Cl4 88.9(14) . . . . ?
Cl1 Cl2 C59 Cl4 -25(2) . . . . ?
C58 Cl2 C59 Cl4 66.7(12) . . . . ?
Cl3 Cl2 C59 Cl1 114(2) . . . . ?
C58 Cl2 C59 Cl1 92(2) . . . . ?
Cl2 Cl3 C59 C58 -151(2) . . . . ?
Cl1 Cl3 C59 C58 -111(2) . . . . ?
Cl2 Cl3 C59 Cl6 -146.4(15) . . . . ?
C58 Cl3 C59 Cl6 4.8(13) . . . . ?
Cl1 Cl3 C59 Cl6 -105.7(17) . . . . ?
C58 Cl3 C59 Cl2 151(2) . . . . ?
Cl1 Cl3 C59 Cl2 40.8(16) . . . . ?
Cl2 Cl3 C59 Cl5 -117.0(14) . . . . ?
C58 Cl3 C59 Cl5 34.3(14) . . . . ?
Cl1 Cl3 C59 Cl5 -76.2(16) . . . . ?
Cl2 Cl3 C59 Cl4 -93.1(14) . . . . ?
C58 Cl3 C59 Cl4 58.2(14) . . . . ?
Cl1 Cl3 C59 Cl4 -52.4(15) . . . . ?
Cl2 Cl3 C59 Cl1 -40.8(16) . . . . ?
C58 Cl3 C59 Cl1 111(2) . . . . ?
Cl4 Cl5 C59 C58 90.7(15) . . . . ?
Cl6 Cl5 C59 C58 -79.5(15) . . . . ?
Cl4 Cl5 C59 Cl6 170.3(14) . . . . ?
C58 Cl5 C59 Cl6 79.5(15) . . . . ?
Cl4 Cl5 C59 Cl2 41.4(12) . . . . ?
Cl6 Cl5 C59 Cl2 -128.9(13) . . . . ?
C58 Cl5 C59 Cl2 -49.3(13) . . . . ?
Cl4 Cl5 C59 Cl3 64.5(11) . . . . ?
Cl6 Cl5 C59 Cl3 -105.8(12) . . . . ?
C58 Cl5 C59 Cl3 -26.2(11) . . . . ?
Cl6 Cl5 C59 Cl4 -170.3(14) . . . . ?
C58 Cl5 C59 Cl4 -90.7(15) . . . . ?
Cl4 Cl5 C59 Cl1 22.0(13) . . . . ?
Cl6 Cl5 C59 Cl1 -148.3(15) . . . . ?
C58 Cl5 C59 Cl1 -68.7(15) . . . . ?
Cl5 Cl4 C59 C58 -79.2(14) . . . . ?
Cl6 Cl4 C59 C58 -73.5(13) . . . . ?
Cl1 Cl4 C59 C58 77.1(16) . . . . ?
Cl5 Cl4 C59 Cl6 -5.6(8) . . . . ?
C58 Cl4 C59 Cl6 73.5(13) . . . . ?
Cl1 Cl4 C59 Cl6 150.6(13) . . . . ?
Cl5 Cl4 C59 Cl2 -143.4(11) . . . . ?
Cl6 Cl4 C59 Cl2 -137.7(10) . . . . ?
C58 Cl4 C59 Cl2 -64.2(13) . . . . ?
Cl1 Cl4 C59 Cl2 12.9(12) . . . . ?
Cl5 Cl4 C59 Cl3 -120.0(10) . . . . ?
Cl6 Cl4 C59 Cl3 -114.4(10) . . . . ?
C58 Cl4 C59 Cl3 -40.9(11) . . . . ?
Cl1 Cl4 C59 Cl3 36.2(11) . . . . ?
Cl6 Cl4 C59 Cl5 5.6(8) . . . . ?
C58 Cl4 C59 Cl5 79.2(14) . . . . ?
Cl1 Cl4 C59 Cl5 156.3(14) . . . . ?
Cl5 Cl4 C59 Cl1 -156.3(14) . . . . ?
Cl6 Cl4 C59 Cl1 -150.6(13) . . . . ?
C58 Cl4 C59 Cl1 -77.1(16) . . . . ?
Cl2 Cl1 C59 C58 77(2) . . . . ?
Cl3 Cl1 C59 C58 45.9(14) . . . . ?
Cl4 Cl1 C59 C58 -76.0(13) . . . . ?
Cl2 Cl1 C59 Cl6 127(2) . . . . ?
Cl3 Cl1 C59 Cl6 95.4(16) . . . . ?
C58 Cl1 C59 Cl6 49.5(14) . . . . ?
Cl4 Cl1 C59 Cl6 -26.5(11) . . . . ?
Cl3 Cl1 C59 Cl2 -31.4(13) . . . . ?
C58 Cl1 C59 Cl2 -77(2) . . . . ?
Cl4 Cl1 C59 Cl2 -153(2) . . . . ?
Cl2 Cl1 C59 Cl3 31.4(13) . . . . ?
C58 Cl1 C59 Cl3 -45.9(14) . . . . ?
Cl4 Cl1 C59 Cl3 -121.9(15) . . . . ?
Cl2 Cl1 C59 Cl5 143(2) . . . . ?
Cl3 Cl1 C59 Cl5 111.5(13) . . . . ?
C58 Cl1 C59 Cl5 65.6(13) . . . . ?
Cl4 Cl1 C59 Cl5 -10.4(6) . . . . ?
Cl2 Cl1 C59 Cl4 153(2) . . . . ?
Cl3 Cl1 C59 Cl4 121.9(15) . . . . ?
C58 Cl1 C59 Cl4 76.0(13) . . . . ?
