#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:41:04 +0300 (Sat, 06 May 2017) $
#$Revision: 196314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/37/1543758.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_1543758
loop_
_publ_author_name
'Fukui, Norihito'
'Cha, Wonhee'
'Shimizu, Daiki'
'Oh, Juwon'
'Furukawa, Ko'
'Yorimitsu, Hideki'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 Highly planar diarylamine-fused porphyrins and their remarkably stable
 radical cations.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              189
_journal_page_last               199
_journal_paper_doi               10.1039/c6sc02721k
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C75 H77 Cl1.2 N5 Ni O1.3'
_chemical_formula_weight         1170.47
_chemical_name_systematic        6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.391(8)
_cell_angle_beta                 98.378(15)
_cell_angle_gamma                106.7253(10)
_cell_formula_units_Z            2
_cell_length_a                   12.375(7)
_cell_length_b                   16.832(10)
_cell_length_c                   18.491(10)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      25.8
_cell_volume                     3325(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40688
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.76
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         11008
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1380P)²+2.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                8344
_reflns_number_total             11008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc02721k2.cif
_cod_data_source_block           40613fu
_cod_depositor_comments
;Adding full bibliography for 1543756--1543762.cif.

 Adding full bibliography for 1543756--1543762.cif.
;
_cod_original_formula_sum        'C75 H77 Cl1.20 N5 Ni O1.30'
_cod_database_code               1543758
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3916(3) -0.0583(2) 0.0458(2) 0.0337(7) Uani 1 1 d . . .
C2 C 0.3264(3) -0.0469(2) -0.0183(2) 0.0337(7) Uani 1 1 d . . .
C3 C 0.3438(3) 0.0429(3) 0.0084(2) 0.0358(8) Uani 1 1 d . . .
H1 H 0.3143 0.0719 -0.0212 0.043 Uiso 1 1 calc R . .
C4 C 0.4149(3) 0.0858(2) 0.0898(2) 0.0332(7) Uani 1 1 d . . .
C5 C 0.4354(3) 0.1741(2) 0.1446(2) 0.0351(8) Uani 1 1 d . . .
C6 C 0.4894(3) 0.2046(3) 0.2257(2) 0.0375(8) Uani 1 1 d . . .
C7 C 0.4850(3) 0.2841(3) 0.2885(2) 0.0411(8) Uani 1 1 d . . .
H2 H 0.4556 0.3277 0.2809 0.049 Uiso 1 1 calc R . .
C8 C 0.5302(3) 0.2844(3) 0.3592(2) 0.0422(9) Uani 1 1 d . . .
H3 H 0.5364 0.3272 0.4108 0.051 Uiso 1 1 calc R . .
C9 C 0.5672(3) 0.2082(3) 0.3423(2) 0.0376(8) Uani 1 1 d . . .
C10 C 0.6288(3) 0.1900(3) 0.3996(2) 0.0401(8) Uani 1 1 d . . .
C11 C 0.6828(3) 0.1274(3) 0.3792(2) 0.0395(8) Uani 1 1 d . . .
C12 C 0.7788(3) 0.1264(3) 0.4319(2) 0.0458(9) Uani 1 1 d . . .
H4 H 0.8071 0.1613 0.4883 0.055 Uiso 1 1 calc R . .
C13 C 0.8214(3) 0.0674(3) 0.3877(2) 0.0451(9) Uani 1 1 d . . .
H5 H 0.8872 0.0545 0.4064 0.054 Uiso 1 1 calc R . .
C14 C 0.7493(3) 0.0274(3) 0.3067(2) 0.0398(8) Uani 1 1 d . . .
C15 C 0.7532(3) -0.0474(3) 0.2454(2) 0.0369(8) Uani 1 1 d . . .
C16 C 0.6609(3) -0.0991(2) 0.1755(2) 0.0340(8) Uani 1 1 d . . .
C17 C 0.6425(3) -0.1879(3) 0.1184(2) 0.0377(8) Uani 1 1 d . . .
H6 H 0.6947 -0.2197 0.1182 0.045 Uiso 1 1 calc R . .
C18 C 0.5372(3) -0.2187(3) 0.0643(2) 0.0360(8) Uani 1 1 d . . .
H7 H 0.5002 -0.2768 0.0206 0.043 Uiso 1 1 calc R . .
C19 C 0.4927(3) -0.1464(2) 0.0862(2) 0.0351(8) Uani 1 1 d . . .
C20 C 0.4006(3) -0.1410(2) 0.0368(2) 0.0315(7) Uani 1 1 d . . .
C21 C 0.3827(3) 0.2330(3) 0.1193(2) 0.0367(8) Uani 1 1 d . . .
C22 C 0.2621(3) 0.2004(3) 0.0830(2) 0.0394(8) Uani 1 1 d . . .
H8 H 0.2149 0.1403 0.0735 0.047 Uiso 1 1 calc R . .
C23 C 0.2100(3) 0.2545(3) 0.0606(2) 0.0428(9) Uani 1 1 d . . .
C24 C 0.2826(3) 0.3437(3) 0.0782(2) 0.0439(9) Uani 1 1 d . . .
H9 H 0.2483 0.3816 0.0636 0.053 Uiso 1 1 calc R . .
C25 C 0.4024(3) 0.3797(3) 0.1160(2) 0.0405(8) Uani 1 1 d . . .
C26 C 0.4512(3) 0.3206(3) 0.1341(2) 0.0389(8) Uani 1 1 d . . .
H10 H 0.5334 0.3417 0.1570 0.047 Uiso 1 1 calc R . .
C27 C 0.0782(3) 0.2198(3) 0.0203(3) 0.0504(10) Uani 1 1 d . . .
C28 C 0.0612(4) 0.2258(4) -0.0615(3) 0.0730(14) Uani 1 1 d . . .
H11 H 0.1026 0.2886 -0.0538 0.109 Uiso 1 1 calc R . .
H12 H -0.0226 0.2076 -0.0863 0.109 Uiso 1 1 calc R . .
H13 H 0.0929 0.1852 -0.0965 0.109 Uiso 1 1 calc R . .
C29 C 0.0135(4) 0.1225(4) 0.0070(4) 0.0748(15) Uani 1 1 d . . .
H14 H 0.0229 0.1177 0.0587 0.112 Uiso 1 1 calc R . .
H15 H 0.0458 0.0822 -0.0278 0.112 Uiso 1 1 calc R . .
H16 H -0.0700 0.1045 -0.0184 0.112 Uiso 1 1 calc R . .
C30 C 0.0228(4) 0.2811(4) 0.0727(3) 0.0771(16) Uani 1 1 d . . .
H17 H 0.0631 0.3444 0.0815 0.116 Uiso 1 1 calc R . .
H18 H 0.0305 0.2766 0.1245 0.116 Uiso 1 1 calc R . .
H19 H -0.0605 0.2613 0.0455 0.116 Uiso 1 1 calc R . .
C31 C 0.4807(4) 0.4775(3) 0.1361(3) 0.0484(10) Uani 1 1 d . . .
C32 C 0.5662(4) 0.4759(3) 0.0839(3) 0.0624(13) Uani 1 1 d . . .
H20 H 0.6170 0.5384 0.0966 0.094 Uiso 1 1 calc R . .
H21 H 0.5219 0.4463 0.0271 0.094 Uiso 1 1 calc R . .
H22 H 0.6145 0.4420 0.0944 0.094 Uiso 1 1 calc R . .
C33 C 0.4102(4) 0.5342(3) 0.1209(3) 0.0556(11) Uani 1 1 d . . .
H23 H 0.4639 0.5960 0.1343 0.083 Uiso 1 1 calc R . .
H24 H 0.3557 0.5367 0.1544 0.083 Uiso 1 1 calc R . .
H25 H 0.3658 0.5061 0.0642 0.083 Uiso 1 1 calc R . .
C34 C 0.5534(5) 0.5240(3) 0.2245(3) 0.0723(14) Uani 1 1 d . . .
H26 H 0.6038 0.5864 0.2367 0.108 Uiso 1 1 calc R . .
H27 H 0.6021 0.4899 0.2339 0.108 Uiso 1 1 calc R . .
H28 H 0.5005 0.5252 0.2591 0.108 Uiso 1 1 calc R . .
C35 C 0.6441(3) 0.2426(3) 0.4875(2) 0.0412(9) Uani 1 1 d . . .
C36 C 0.5908(3) 0.1950(3) 0.5286(2) 0.0384(8) Uani 1 1 d . . .
H29 H 0.5465 0.1316 0.5006 0.046 Uiso 1 1 calc R . .
C37 C 0.6008(3) 0.2382(3) 0.6104(2) 0.0404(8) Uani 1 1 d . C .
C38 C 0.6692(3) 0.3303(3) 0.6486(2) 0.0478(10) Uani 1 1 d . . .
H30 H 0.6780 0.3608 0.7043 0.057 Uiso 1 1 calc R . .
C39 C 0.7258(4) 0.3806(3) 0.6096(3) 0.0544(11) Uani 1 1 d . . .
C40 C 0.7111(4) 0.3341(3) 0.5280(2) 0.0495(10) Uani 1 1 d . . .
H31 H 0.7481 0.3661 0.4996 0.059 Uiso 1 1 calc R . .
C41 C 0.5385(3) 0.1842(3) 0.6538(2) 0.0439(9) Uani 1 1 d . . .
C45 C 0.8005(5) 0.4830(3) 0.6569(3) 0.0685(14) Uani 1 1 d . . .
C46 C 0.7217(6) 0.5344(4) 0.6911(5) 0.107(2) Uani 1 1 d . . .
H32 H 0.6852 0.5090 0.7258 0.161 Uiso 1 1 calc R . .
H33 H 0.6605 0.5276 0.6469 0.161 Uiso 1 1 calc R . .
H34 H 0.7694 0.5990 0.7224 0.161 Uiso 1 1 calc R . .
C47 C 0.8913(6) 0.4978(4) 0.7286(4) 0.101(2) Uani 1 1 d . . .
H35 H 0.8528 0.4706 0.7615 0.152 Uiso 1 1 calc R . .
H36 H 0.9335 0.5632 0.7604 0.152 Uiso 1 1 calc R . .
H37 H 0.9468 0.4691 0.7106 0.152 Uiso 1 1 calc R . .
C48 C 0.8549(6) 0.5260(4) 0.6060(3) 0.090(2) Uani 1 1 d . . .
H38 H 0.7934 0.5157 0.5602 0.136 Uiso 1 1 calc R . .
H39 H 0.9109 0.4988 0.5865 0.136 Uiso 1 1 calc R . .
H40 H 0.8958 0.5915 0.6380 0.136 Uiso 1 1 calc R . .
C49 C 0.8608(3) -0.0704(3) 0.2573(2) 0.0408(9) Uani 1 1 d . . .
C50 C 0.9659(3) -0.0075(3) 0.2611(2) 0.0451(9) Uani 1 1 d . B .
H41 H 0.9658 0.0454 0.2534 0.054 Uiso 1 1 calc R . .
C51 C 1.0711(3) -0.0214(3) 0.2760(3) 0.0536(11) Uani 1 1 d . . .
C52 C 1.0668(3) -0.0994(3) 0.2879(3) 0.0597(12) Uani 1 1 d . A .
H42 H 1.1380 -0.1093 0.2989 0.072 Uiso 1 1 calc R . .
C53 C 0.9644(4) -0.1630(3) 0.2846(3) 0.0609(13) Uani 1 1 d . . .
C54 C 0.8600(3) -0.1472(3) 0.2688(3) 0.0500(10) Uani 1 1 d . A .
H43 H 0.7881 -0.1897 0.2661 0.060 Uiso 1 1 calc R . .
N5 N 0.3242(2) -0.2192(2) -0.03203(18) 0.0362(7) Uani 1 1 d . . .
C64 C 0.2691(3) -0.2103(3) -0.0989(2) 0.0382(8) Uani 1 1 d . . .
C65 C 0.2124(3) -0.2879(3) -0.1702(2) 0.0424(9) Uani 1 1 d . . .
C66 C 0.1583(3) -0.2831(3) -0.2380(2) 0.0483(10) Uani 1 1 d . . .
H44 H 0.1220 -0.3365 -0.2865 0.058 Uiso 1 1 calc R . .
C67 C 0.1567(3) -0.2000(3) -0.2354(2) 0.0464(9) Uani 1 1 d . . .
H45 H 0.1199 -0.1965 -0.2824 0.056 Uiso 1 1 calc R . .
C68 C 0.2087(3) -0.1219(3) -0.1644(2) 0.0413(9) Uani 1 1 d . . .
H46 H 0.2048 -0.0658 -0.1627 0.050 Uiso 1 1 calc R . .
C69 C 0.2670(3) -0.1253(3) -0.0951(2) 0.0378(8) Uani 1 1 d . . .
C70 C 0.2652(3) -0.3029(2) -0.0272(2) 0.0393(8) Uani 1 1 d . . .
C71 C 0.2058(3) -0.3791(3) -0.1000(2) 0.0430(9) Uani 1 1 d . . .
C72 C 0.1404(3) -0.4616(3) -0.1021(3) 0.0533(11) Uani 1 1 d . . .
H47 H 0.0996 -0.5120 -0.1522 0.064 Uiso 1 1 calc R . .
C73 C 0.1340(4) -0.4710(3) -0.0313(3) 0.0549(11) Uani 1 1 d . . .
H48 H 0.0905 -0.5282 -0.0324 0.066 Uiso 1 1 calc R . .
C74 C 0.1913(4) -0.3965(3) 0.0411(3) 0.0533(11) Uani 1 1 d . . .
H49 H 0.1864 -0.4029 0.0897 0.064 Uiso 1 1 calc R . .
C75 C 0.2566(3) -0.3118(3) 0.0439(2) 0.0422(9) Uani 1 1 d . . .
H50 H 0.2947 -0.2608 0.0940 0.051 Uiso 1 1 calc R . .
N1 N 0.4489(2) 0.02319(19) 0.11063(17) 0.0326(6) Uani 1 1 d . . .
N2 N 0.5411(2) 0.1590(2) 0.26002(18) 0.0366(7) Uani 1 1 d . . .
N3 N 0.6649(2) 0.0652(2) 0.30224(18) 0.0381(7) Uani 1 1 d . . .
N4 N 0.5679(2) -0.0732(2) 0.15523(17) 0.0332(6) Uani 1 1 d . . .
O1 O 0.2124(2) -0.37122(19) -0.17231(17) 0.0507(7) Uani 1 1 d . . .
Ni1 Ni 0.55514(5) 0.04368(4) 0.20694(3) 0.0340(2) Uani 1 1 d . . .
C59 C 0.9514(10) -0.2441(8) 0.3179(8) 0.058(3) Uani 0.536(9) 1 d P A 1
C60 C 0.9256(9) -0.2234(8) 0.3992(7) 0.079(3) Uani 0.536(9) 1 d P A 1
H51 H 0.9920 -0.1717 0.4407 0.119 Uiso 0.536(9) 1 calc PR A 1
H52 H 0.9134 -0.2768 0.4116 0.119 Uiso 0.536(9) 1 calc PR A 1
H53 H 0.8547 -0.2083 0.3976 0.119 Uiso 0.536(9) 1 calc PR A 1
C62 C 1.0645(9) -0.2651(9) 0.3216(8) 0.073(3) Uani 0.536(9) 1 d P A 1
H54 H 1.1300 -0.2118 0.3623 0.109 Uiso 0.536(9) 1 calc PR A 1
H55 H 1.0807 -0.2796 0.2692 0.109 Uiso 0.536(9) 1 calc PR A 1
H56 H 1.0548 -0.3171 0.3358 0.109 Uiso 0.536(9) 1 calc PR A 1
C61 C 0.8568(14) -0.3227(13) 0.2654(10) 0.068(7) Uani 0.536(9) 1 d P A 1
H57 H 0.8659 -0.3398 0.2109 0.102 Uiso 0.536(9) 1 calc PR A 1
H58 H 0.7837 -0.3112 0.2664 0.102 Uiso 0.536(9) 1 calc PR A 1
H59 H 0.8545 -0.3723 0.2821 0.102 Uiso 0.536(9) 1 calc PR A 1
C159 C 0.9819(9) -0.2470(7) 0.2820(7) 0.039(2) Uani 0.464(9) 1 d P A 2
C160 C 1.0572(9) -0.2179(8) 0.3660(7) 0.054(3) Uani 0.464(9) 1 d P A 2
H60 H 1.0732 -0.2700 0.3706 0.081 Uiso 0.464(9) 1 calc PR A 2
H61 H 1.0157 -0.1959 0.4053 0.081 Uiso 0.464(9) 1 calc PR A 2
H62 H 1.1315 -0.1691 0.3764 0.081 Uiso 0.464(9) 1 calc PR A 2
C162 C 1.0416(7) -0.2911(6) 0.2207(6) 0.048(3) Uani 0.464(9) 1 d P A 2
H63 H 1.0466 -0.3462 0.2255 0.072 Uiso 0.464(9) 1 calc PR A 2
H64 H 1.1207 -0.2481 0.2311 0.072 Uiso 0.464(9) 1 calc PR A 2
H65 H 0.9956 -0.3072 0.1664 0.072 Uiso 0.464(9) 1 calc PR A 2
C161 C 0.858(2) -0.322(2) 0.259(2) 0.111(13) Uani 0.464(9) 1 d P A 2
H66 H 0.8663 -0.3783 0.2577 0.166 Uiso 0.464(9) 1 calc PR A 2
H67 H 0.8124 -0.3326 0.2064 0.166 Uiso 0.464(9) 1 calc PR A 2
H68 H 0.8167 -0.3011 0.2993 0.166 Uiso 0.464(9) 1 calc PR A 2
C55 C 1.1868(15) 0.0566(11) 0.2840(12) 0.054(3) Uani 0.65(3) 1 d PU B 1
C56 C 1.1699(10) 0.1374(12) 0.2720(11) 0.079(4) Uani 0.65(3) 1 d PU B 1
H69 H 1.1311 0.1652 0.3109 0.118 Uiso 0.65(3) 1 calc PR B 1
H70 H 1.1212 0.1169 0.2175 0.118 Uiso 0.65(3) 1 calc PR B 1
H71 H 1.2464 0.1823 0.2800 0.118 Uiso 0.65(3) 1 calc PR B 1
C57 C 1.2682(19) 0.0799(18) 0.3679(15) 0.097(7) Uani 0.65(3) 1 d PU B 1
H72 H 1.2331 0.1055 0.4103 0.146 Uiso 0.65(3) 1 calc PR B 1
H73 H 1.3455 0.1244 0.3766 0.146 Uiso 0.65(3) 1 calc PR B 1
H74 H 1.2769 0.0243 0.3693 0.146 Uiso 0.65(3) 1 calc PR B 1
C58 C 1.2440(9) 0.0097(12) 0.2195(7) 0.082(5) Uani 0.65(3) 1 d PU B 1
H75 H 1.3165 0.0550 0.2218 0.124 Uiso 0.65(3) 1 calc PR B 1
H76 H 1.1892 -0.0165 0.1661 0.124 Uiso 0.65(3) 1 calc PR B 1
H77 H 1.2621 -0.0387 0.2305 0.124 Uiso 0.65(3) 1 calc PR B 1
C155 C 1.190(3) 0.024(2) 0.278(2) 0.062(7) Uani 0.35(3) 1 d PU B 2
C156 C 1.1814(18) 0.094(2) 0.241(2) 0.080(7) Uani 0.35(3) 1 d PU B 2
H78 H 1.1286 0.0616 0.1866 0.120 Uiso 0.35(3) 1 calc PR B 2
H79 H 1.2595 0.1277 0.2395 0.120 Uiso 0.35(3) 1 calc PR B 2
H80 H 1.1507 0.1370 0.2745 0.120 Uiso 0.35(3) 1 calc PR B 2
C158 C 1.2477(18) -0.040(3) 0.2232(16) 0.088(7) Uani 0.35(3) 1 d PU B 2
H81 H 1.1956 -0.0739 0.1685 0.132 Uiso 0.35(3) 1 calc PR B 2
H82 H 1.2593 -0.0822 0.2458 0.132 Uiso 0.35(3) 1 calc PR B 2
H83 H 1.3235 -0.0017 0.2220 0.132 Uiso 0.35(3) 1 calc PR B 2
C157 C 1.273(2) 0.092(2) 0.364(2) 0.038(5) Uani 0.35(3) 1 d PU B 2
H84 H 1.2937 0.0573 0.3935 0.057 Uiso 0.35(3) 1 calc PR B 2
H85 H 1.2320 0.1289 0.3937 0.057 Uiso 0.35(3) 1 calc PR B 2
H86 H 1.3444 0.1320 0.3600 0.057 Uiso 0.35(3) 1 calc PR B 2
C42 C 0.4054(9) 0.1508(11) 0.6176(9) 0.107(5) Uani 0.62 1 d P C 1
H87 H 0.3865 0.1199 0.5591 0.161 Uiso 0.62 1 calc PR C 1
H88 H 0.3800 0.2030 0.6320 0.161 Uiso 0.62 1 calc PR C 1
H89 H 0.3648 0.1083 0.6387 0.161 Uiso 0.62 1 calc PR C 1
C43 C 0.5754(17) 0.2320(12) 0.7395(9) 0.102(7) Uani 0.62 1 d P C 1
H90 H 0.5324 0.1937 0.7633 0.153 Uiso 0.62 1 calc PR C 1
H91 H 0.5592 0.2884 0.7549 0.153 Uiso 0.62 1 calc PR C 1
H92 H 0.6597 0.2467 0.7590 0.153 Uiso 0.62 1 calc PR C 1
C44 C 0.5693(10) 0.0962(8) 0.6365(8) 0.076(3) Uani 0.62 1 d P C 1
H93 H 0.5437 0.0587 0.5786 0.114 Uiso 0.62 1 calc PR C 1
H94 H 0.5290 0.0614 0.6639 0.114 Uiso 0.62 1 calc PR C 1
H95 H 0.6542 0.1137 0.6562 0.114 Uiso 0.62 1 calc PR C 1
C142 C 0.4288(12) 0.2114(9) 0.6666(10) 0.057(4) Uani 0.38 1 d P C 2
H96 H 0.4550 0.2773 0.6977 0.085 Uiso 0.38 1 calc PR C 2
H97 H 0.3876 0.1796 0.6958 0.085 Uiso 0.38 1 calc PR C 2
H98 H 0.3756 0.1943 0.6144 0.085 Uiso 0.38 1 calc PR C 2
C143 C 0.5041(13) 0.0846(10) 0.6110(10) 0.054(4) Uani 0.38 1 d P C 2
H99 H 0.4652 0.0545 0.6421 0.082 Uiso 0.38 1 calc PR C 2
H100 H 0.5741 0.0699 0.6045 0.082 Uiso 0.38 1 calc PR C 2
H101 H 0.4500 0.0634 0.5581 0.082 Uiso 0.38 1 calc PR C 2
C144 C 0.616(3) 0.219(3) 0.743(2) 0.078(8) Uani 0.38 1 d P C 2
H102 H 0.6263 0.2825 0.7728 0.117 Uiso 0.38 1 calc PR C 2
H103 H 0.6925 0.2138 0.7414 0.117 Uiso 0.38 1 calc PR C 2
H104 H 0.5763 0.1815 0.7683 0.117 Uiso 0.38 1 calc PR C 2
Cl1 Cl 0.6091(6) 0.6715(4) 0.4575(3) 0.143(3) Uani 0.409(5) 1 d PDU D 1
Cl2 Cl 0.7262(8) 0.5276(5) 0.4067(4) 0.186(4) Uani 0.409(5) 1 d PDU D 1
Cl4 Cl 0.8685(10) 0.7048(6) 0.5119(6) 0.232(5) Uani 0.409(5) 1 d PDU D 1
C163 C 0.7154(17) 0.6308(12) 0.4809(16) 0.198(12) Uani 0.409(5) 1 d PDU D 1
H105 H 0.7016 0.6162 0.5275 0.238 Uiso 0.409(5) 1 calc PR D 1
C164 C 0.369(2) 0.4887(12) 0.5570(15) 0.088(6) Uani 0.296(3) 1 d PDU . 2
C165 C 0.409(3) 0.511(3) 0.486(2) 0.203(12) Uani 0.296(3) 1 d PDU . 2
O5 O 0.5368(16) 0.5248(12) 0.4925(14) 0.120(6) Uani 0.296(3) 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 C1 C20 126.8(3) . .
N1 C1 C2 111.0(3) . .
C20 C1 C2 122.0(3) . .
C3 C2 C1 106.6(3) . .
C3 C2 C69 134.2(3) . .
C1 C2 C69 119.0(3) . .
C2 C3 C4 107.0(3) . .
C2 C3 H1 126.5 . .
C4 C3 H1 126.5 . .
N1 C4 C5 123.6(3) . .
N1 C4 C3 110.1(3) . .
C5 C4 C3 125.8(3) . .
C6 C5 C4 121.5(3) . .
C6 C5 C21 117.8(3) . .
C4 C5 C21 120.0(3) . .
N2 C6 C5 125.9(3) . .
N2 C6 C7 109.6(3) . .
C5 C6 C7 124.1(3) . .
C8 C7 C6 107.4(3) . .
C8 C7 H2 126.3 . .
C6 C7 H2 126.3 . .
C7 C8 C9 107.2(3) . .
C7 C8 H3 126.4 . .
C9 C8 H3 126.4 . .
C10 C9 N2 124.5(3) . .
C10 C9 C8 124.9(4) . .
N2 C9 C8 110.5(3) . .
C11 C10 C9 121.9(4) . .
C11 C10 C35 117.7(3) . .
C9 C10 C35 120.3(3) . .
C10 C11 N3 125.0(3) . .
C10 C11 C12 125.1(4) . .
N3 C11 C12 109.3(3) . .
C13 C12 C11 107.8(3) . .
C13 C12 H4 126.1 . .
C11 C12 H4 126.1 . .
C12 C13 C14 107.2(3) . .
C12 C13 H5 126.4 . .
C14 C13 H5 126.4 . .
N3 C14 C15 125.2(3) . .
N3 C14 C13 109.6(3) . .
C15 C14 C13 124.5(3) . .
C14 C15 C16 121.5(3) . .
C14 C15 C49 117.3(3) . .
C16 C15 C49 121.2(3) . .
N4 C16 C15 123.8(3) . .
N4 C16 C17 110.2(3) . .
C15 C16 C17 125.9(3) . .
C18 C17 C16 107.7(3) . .
C18 C17 H6 126.1 . .
C16 C17 H6 126.1 . .
C17 C18 C19 106.4(3) . .
C17 C18 H7 126.8 . .
C19 C18 H7 126.8 . .
N4 C19 C20 122.7(3) . .
N4 C19 C18 110.9(3) . .
C20 C19 C18 125.1(3) . .
C1 C20 C19 121.6(3) . .
C1 C20 N5 117.6(3) . .
C19 C20 N5 120.1(3) . .
C26 C21 C22 119.6(3) . .
C26 C21 C5 120.5(3) . .
C22 C21 C5 119.9(3) . .
C23 C22 C21 121.2(4) . .
C23 C22 H8 119.4 . .
C21 C22 H8 119.4 . .
C22 C23 C24 117.2(3) . .
C22 C23 C27 122.0(4) . .
C24 C23 C27 120.8(3) . .
C25 C24 C23 123.5(3) . .
C25 C24 H9 118.3 . .
C23 C24 H9 118.3 . .
C24 C25 C26 116.8(3) . .
C24 C25 C31 123.1(3) . .
C26 C25 C31 120.1(3) . .
C21 C26 C25 121.7(3) . .
C21 C26 H10 119.2 . .
C25 C26 H10 119.2 . .
C29 C27 C23 113.4(3) . .
C29 C27 C28 108.6(4) . .
C23 C27 C28 108.7(4) . .
C29 C27 C30 108.4(4) . .
C23 C27 C30 109.4(4) . .
C28 C27 C30 108.3(4) . .
C27 C28 H11 109.5 . .
C27 C28 H12 109.5 . .
H11 C28 H12 109.5 . .
C27 C28 H13 109.5 . .
H11 C28 H13 109.5 . .
H12 C28 H13 109.5 . .
C27 C29 H14 109.5 . .
C27 C29 H15 109.5 . .
H14 C29 H15 109.5 . .
C27 C29 H16 109.5 . .
H14 C29 H16 109.5 . .
H15 C29 H16 109.5 . .
C27 C30 H17 109.5 . .
C27 C30 H18 109.5 . .
H17 C30 H18 109.5 . .
C27 C30 H19 109.5 . .
H17 C30 H19 109.5 . .
H18 C30 H19 109.5 . .
C25 C31 C33 112.4(3) . .
C25 C31 C32 109.1(3) . .
C33 C31 C32 108.3(3) . .
C25 C31 C34 109.9(3) . .
C33 C31 C34 109.1(4) . .
C32 C31 C34 107.9(4) . .
C31 C32 H20 109.5 . .
C31 C32 H21 109.5 . .
H20 C32 H21 109.5 . .
C31 C32 H22 109.5 . .
H20 C32 H22 109.5 . .
H21 C32 H22 109.5 . .
C31 C33 H23 109.5 . .
C31 C33 H24 109.5 . .
H23 C33 H24 109.5 . .
C31 C33 H25 109.5 . .
H23 C33 H25 109.5 . .
H24 C33 H25 109.5 . .
C31 C34 H26 109.5 . .
C31 C34 H27 109.5 . .
H26 C34 H27 109.5 . .
C31 C34 H28 109.5 . .
H26 C34 H28 109.5 . .
H27 C34 H28 109.5 . .
C40 C35 C36 119.7(4) . .
C40 C35 C10 122.7(3) . .
C36 C35 C10 117.5(3) . .
C35 C36 C37 121.5(4) . .
C35 C36 H29 119.3 . .
C37 C36 H29 119.3 . .
C38 C37 C36 116.7(4) . .
C38 C37 C41 123.0(4) . .
C36 C37 C41 120.3(3) . .
C37 C38 C39 123.6(4) . .
C37 C38 H30 118.2 . .
C39 C38 H30 118.2 . .
C40 C39 C38 116.9(4) . .
C40 C39 C45 122.9(4) . .
C38 C39 C45 120.2(4) . .
C35 C40 C39 121.5(4) . .
C35 C40 H31 119.2 . .
C39 C40 H31 119.2 . .
C43 C41 C143 123.8(10) . .
C43 C41 C37 113.8(7) . .
C143 C41 C37 113.8(7) . .
C43 C41 C42 113.7(10) . .
C143 C41 C42 76.5(9) . .
C37 C41 C42 108.6(5) . .
C43 C41 C44 104.9(9) . .
C143 C41 C44 30.4(6) . .
C37 C41 C44 109.4(5) . .
C42 C41 C44 106.1(8) . .
C43 C41 C142 80.9(10) . .
C143 C41 C142 111.5(8) . .
C37 C41 C142 106.8(6) . .
C42 C41 C142 38.5(6) . .
C44 C41 C142 136.7(7) . .
C43 C41 C144 22.5(16) . .
C143 C41 C144 110.5(14) . .
C37 C41 C144 110.7(14) . .
C42 C41 C144 132.0(13) . .
C44 C41 C144 85.7(13) . .
C142 C41 C144 102.9(13) . .
C48 C45 C47 111.5(5) . .
C48 C45 C46 106.6(5) . .
C47 C45 C46 105.5(5) . .
C48 C45 C39 113.1(4) . .
C47 C45 C39 110.4(4) . .
C46 C45 C39 109.3(4) . .
C45 C46 H32 109.5 . .
C45 C46 H33 109.5 . .
H32 C46 H33 109.5 . .
C45 C46 H34 109.5 . .
H32 C46 H34 109.5 . .
H33 C46 H34 109.5 . .
C45 C47 H35 109.5 . .
C45 C47 H36 109.5 . .
H35 C47 H36 109.5 . .
C45 C47 H37 109.5 . .
H35 C47 H37 109.5 . .
H36 C47 H37 109.5 . .
C45 C48 H38 109.5 . .
C45 C48 H39 109.5 . .
H38 C48 H39 109.5 . .
C45 C48 H40 109.5 . .
H38 C48 H40 109.5 . .
H39 C48 H40 109.5 . .
C54 C49 C50 120.1(3) . .
C54 C49 C15 122.7(3) . .
C50 C49 C15 117.1(3) . .
C51 C50 C49 120.8(4) . .
C51 C50 H41 119.6 . .
C49 C50 H41 119.6 . .
C52 C51 C50 117.3(4) . .
C52 C51 C155 107.4(14) . .
C50 C51 C155 135.1(15) . .
C52 C51 C55 125.6(7) . .
C50 C51 C55 117.0(7) . .
C155 C51 C55 19.5(13) . .
C53 C52 C51 123.4(4) . .
C53 C52 H42 118.3 . .
C51 C52 H42 118.3 . .
C52 C53 C54 117.7(4) . .
C52 C53 C159 111.3(5) . .
C54 C53 C159 129.7(5) . .
C52 C53 C59 127.5(5) . .
C54 C53 C59 113.2(5) . .
C159 C53 C59 28.9(4) . .
C49 C54 C53 120.7(4) . .
C49 C54 H43 119.7 . .
C53 C54 H43 119.7 . .
C64 N5 C20 120.4(3) . .
C64 N5 C70 113.7(3) . .
C20 N5 C70 121.7(3) . .
C65 C64 N5 118.7(3) . .
C65 C64 C69 119.5(3) . .
N5 C64 C69 121.8(3) . .
C66 C65 O1 119.9(3) . .
C66 C65 C64 121.3(4) . .
O1 C65 C64 118.9(3) . .
C65 C66 C67 119.8(4) . .
C65 C66 H44 120.1 . .
C67 C66 H44 120.1 . .
C68 C67 C66 120.3(4) . .
C68 C67 H45 119.9 . .
C66 C67 H45 119.9 . .
C67 C68 C69 120.6(4) . .
C67 C68 H46 119.7 . .
C69 C68 H46 119.7 . .
C68 C69 C64 118.5(3) . .
C68 C69 C2 124.7(3) . .
C64 C69 C2 116.8(3) . .
C75 C70 C71 118.6(4) . .
C75 C70 N5 124.4(3) . .
C71 C70 N5 116.8(3) . .
C72 C71 C70 121.5(4) . .
C72 C71 O1 119.1(4) . .
C70 C71 O1 119.5(3) . .
C71 C72 C73 119.9(4) . .
C71 C72 H47 120.0 . .
C73 C72 H47 120.0 . .
C74 C73 C72 119.5(4) . .
C74 C73 H48 120.2 . .
C72 C73 H48 120.2 . .
C73 C74 C75 121.0(4) . .
C73 C74 H49 119.5 . .
C75 C74 H49 119.5 . .
C70 C75 C74 119.5(4) . .
C70 C75 H50 120.3 . .
C74 C75 H50 120.3 . .
C1 N1 C4 105.0(3) . .
C1 N1 Ni1 126.2(2) . .
C4 N1 Ni1 128.7(2) . .
C6 N2 C9 105.4(3) . .
C6 N2 Ni1 127.6(3) . .
C9 N2 Ni1 126.5(2) . .
C14 N3 C11 106.0(3) . .
C14 N3 Ni1 126.6(3) . .
C11 N3 Ni1 127.2(2) . .
C19 N4 C16 104.7(3) . .
C19 N4 Ni1 128.0(2) . .
C16 N4 Ni1 127.1(2) . .
C65 O1 C71 112.7(3) . .
N1 Ni1 N3 178.47(12) . .
N1 Ni1 N2 90.11(12) . .
N3 Ni1 N2 90.13(13) . .
N1 Ni1 N4 90.50(12) . .
N3 Ni1 N4 89.30(13) . .
N2 Ni1 N4 178.77(12) . .
C61 C59 C60 104.4(14) . .
C61 C59 C62 109.1(12) . .
C60 C59 C62 109.1(10) . .
C61 C59 C53 109.7(10) . .
C60 C59 C53 115.7(8) . .
C62 C59 C53 108.7(9) . .
C59 C60 H51 109.5 . .
C59 C60 H52 109.5 . .
H51 C60 H52 109.5 . .
C59 C60 H53 109.5 . .
H51 C60 H53 109.5 . .
H52 C60 H53 109.5 . .
C59 C62 H54 109.5 . .
C59 C62 H55 109.5 . .
H54 C62 H55 109.5 . .
C59 C62 H56 109.5 . .
H54 C62 H56 109.5 . .
H55 C62 H56 109.5 . .
C59 C61 H57 109.5 . .
C59 C61 H58 109.5 . .
H57 C61 H58 109.5 . .
C59 C61 H59 109.5 . .
H57 C61 H59 109.5 . .
H58 C61 H59 109.5 . .
C53 C159 C160 103.3(9) . .
C53 C159 C162 118.4(8) . .
C160 C159 C162 109.0(9) . .
C53 C159 C161 107.5(12) . .
C160 C159 C161 114.7(15) . .
C162 C159 C161 104.4(13) . .
C159 C160 H60 109.5 . .
C159 C160 H61 109.5 . .
H60 C160 H61 109.5 . .
C159 C160 H62 109.5 . .
H60 C160 H62 109.5 . .
H61 C160 H62 109.5 . .
C159 C162 H63 109.5 . .
C159 C162 H64 109.5 . .
H63 C162 H64 109.5 . .
C159 C162 H65 109.5 . .
H63 C162 H65 109.5 . .
H64 C162 H65 109.5 . .
C159 C161 H66 109.5 . .
C159 C161 H67 109.5 . .
H66 C161 H67 109.5 . .
C159 C161 H68 109.5 . .
H66 C161 H68 109.5 . .
H67 C161 H68 109.5 . .
C56 C55 C57 115.2(14) . .
C56 C55 C58 109.5(14) . .
C57 C55 C58 106.3(13) . .
C56 C55 C51 116.0(11) . .
C57 C55 C51 103.2(15) . .
C58 C55 C51 105.8(9) . .
C55 C56 H69 109.5 . .
C55 C56 H70 109.5 . .
H69 C56 H70 109.5 . .
C55 C56 H71 109.5 . .
H69 C56 H71 109.5 . .
H70 C56 H71 109.5 . .
C55 C57 H72 109.5 . .
C55 C57 H73 109.5 . .
H72 C57 H73 109.5 . .
C55 C57 H74 109.5 . .
H72 C57 H74 109.5 . .
H73 C57 H74 109.5 . .
C55 C58 H75 109.5 . .
C55 C58 H76 109.5 . .
H75 C58 H76 109.5 . .
C55 C58 H77 109.5 . .
H75 C58 H77 109.5 . .
H76 C58 H77 109.5 . .
C51 C155 C156 104(2) . .
C51 C155 C157 114(3) . .
C156 C155 C157 100(2) . .
C51 C155 C158 115(2) . .
C156 C155 C158 107(3) . .
C157 C155 C158 114(2) . .
C155 C156 H78 109.5 . .
C155 C156 H79 109.5 . .
H78 C156 H79 109.5 . .
C155 C156 H80 109.5 . .
H78 C156 H80 109.5 . .
H79 C156 H80 109.5 . .
C155 C158 H81 109.5 . .
C155 C158 H82 109.5 . .
H81 C158 H82 109.5 . .
C155 C158 H83 109.5 . .
H81 C158 H83 109.5 . .
H82 C158 H83 109.5 . .
C155 C157 H84 109.5 . .
C155 C157 H85 109.5 . .
H84 C157 H85 109.5 . .
C155 C157 H86 109.5 . .
H84 C157 H86 109.5 . .
H85 C157 H86 109.5 . .
C41 C42 H87 109.5 . .
C41 C42 H88 109.5 . .
H87 C42 H88 109.5 . .
C41 C42 H89 109.5 . .
H87 C42 H89 109.5 . .
H88 C42 H89 109.5 . .
C41 C43 H90 109.5 . .
C41 C43 H91 109.5 . .
H90 C43 H91 109.5 . .
C41 C43 H92 109.5 . .
H90 C43 H92 109.5 . .
H91 C43 H92 109.5 . .
C41 C44 H93 109.5 . .
C41 C44 H94 109.5 . .
H93 C44 H94 109.5 . .
C41 C44 H95 109.5 . .
H93 C44 H95 109.5 . .
H94 C44 H95 109.5 . .
C41 C142 H96 109.5 . .
C41 C142 H97 109.5 . .
H96 C142 H97 109.5 . .
C41 C142 H98 109.5 . .
H96 C142 H98 109.5 . .
H97 C142 H98 109.5 . .
C41 C143 H99 109.5 . .
C41 C143 H100 109.5 . .
H99 C143 H100 109.5 . .
C41 C143 H101 109.5 . .
H99 C143 H101 109.5 . .
H100 C143 H101 109.5 . .
C41 C144 H102 109.5 . .
C41 C144 H103 109.5 . .
H102 C144 H103 109.5 . .
C41 C144 H104 109.5 . .
H102 C144 H104 109.5 . .
H103 C144 H104 109.5 . .
Cl1 C163 Cl4 118.9(12) . .
Cl1 C163 Cl2 121.1(13) . .
Cl4 C163 Cl2 98.4(11) . .
Cl1 C163 H105 105.7 . .
Cl4 C163 H105 105.7 . .
Cl2 C163 H105 105.7 . .
C165 C164 O5 41.5(17) . 2_666
O5 C165 O5 51(2) 2_666 .
O5 C165 C164 69(3) 2_666 .
O5 C165 C164 112(3) . .
C165 O5 O5 81(2) 2_666 2_666
C165 O5 C165 129(2) 2_666 .
O5 O5 C165 48(2) 2_666 .
C165 O5 C164 69(2) 2_666 2_666
O5 O5 C164 134(2) 2_666 2_666
C165 O5 C164 145(2) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.367(5) .
C1 C20 1.382(5) .
C1 C2 1.435(5) .
C2 C3 1.356(5) .
C2 C69 1.460(5) .
C3 C4 1.432(5) .
C3 H1 0.9500 .
C4 N1 1.388(4) .
C4 C5 1.400(5) .
C5 C6 1.391(5) .
C5 C21 1.496(5) .
C6 N2 1.379(5) .
C6 C7 1.456(5) .
C7 C8 1.343(5) .
C7 H2 0.9500 .
C8 C9 1.433(5) .
C8 H3 0.9500 .
C9 C10 1.385(5) .
C9 N2 1.389(5) .
C10 C11 1.380(5) .
C10 C35 1.508(5) .
C11 N3 1.380(5) .
C11 C12 1.431(5) .
C12 C13 1.340(6) .
C12 H4 0.9500 .
C13 C14 1.433(5) .
C13 H5 0.9500 .
C14 N3 1.378(5) .
C14 C15 1.389(5) .
C15 C16 1.396(5) .
C15 C49 1.497(5) .
C16 N4 1.391(4) .
C16 C17 1.426(5) .
C17 C18 1.355(5) .
C17 H6 0.9500 .
C18 C19 1.433(5) .
C18 H7 0.9500 .
C19 N4 1.383(4) .
C19 C20 1.400(5) .
C20 N5 1.419(4) .
C21 C26 1.378(5) .
C21 C22 1.400(5) .
C22 C23 1.392(5) .
C22 H8 0.9500 .
C23 C24 1.401(6) .
C23 C27 1.534(5) .
C24 C25 1.393(5) .
C24 H9 0.9500 .
C25 C26 1.407(5) .
C25 C31 1.530(6) .
C26 H10 0.9500 .
C27 C29 1.514(7) .
C27 C28 1.540(7) .
C27 C30 1.542(6) .
C28 H11 0.9800 .
C28 H12 0.9800 .
C28 H13 0.9800 .
C29 H14 0.9800 .
C29 H15 0.9800 .
C29 H16 0.9800 .
C30 H17 0.9800 .
C30 H18 0.9800 .
C30 H19 0.9800 .
C31 C33 1.531(5) .
C31 C32 1.532(6) .
C31 C34 1.539(6) .
C32 H20 0.9800 .
C32 H21 0.9800 .
C32 H22 0.9800 .
C33 H23 0.9800 .
C33 H24 0.9800 .
C33 H25 0.9800 .
C34 H26 0.9800 .
C34 H27 0.9800 .
C34 H28 0.9800 .
C35 C40 1.378(6) .
C35 C36 1.386(5) .
C36 C37 1.400(5) .
C36 H29 0.9500 .
C37 C38 1.388(6) .
C37 C41 1.533(5) .
C38 C39 1.400(6) .
C38 H30 0.9500 .
C39 C40 1.393(6) .
C39 C45 1.544(6) .
C40 H31 0.9500 .
C41 C43 1.435(16) .
C41 C143 1.477(16) .
C41 C42 1.536(11) .
C41 C44 1.571(11) .
C41 C142 1.577(14) .
C41 C144 1.58(3) .
C45 C48 1.496(7) .
C45 C47 1.502(7) .
C45 C46 1.544(9) .
C46 H32 0.9800 .
C46 H33 0.9800 .
C46 H34 0.9800 .
C47 H35 0.9800 .
C47 H36 0.9800 .
C47 H37 0.9800 .
C48 H38 0.9800 .
C48 H39 0.9800 .
C48 H40 0.9800 .
C49 C54 1.379(6) .
C49 C50 1.395(5) .
C50 C51 1.393(6) .
C50 H41 0.9500 .
C51 C52 1.392(7) .
C51 C155 1.44(4) .
C51 C55 1.587(17) .
C52 C53 1.381(7) .
C52 H42 0.9500 .
C53 C54 1.403(5) .
C53 C159 1.477(11) .
C53 C59 1.660(13) .
C54 H43 0.9500 .
N5 C64 1.399(5) .
N5 C70 1.428(5) .
C64 C65 1.393(5) .
C64 C69 1.415(5) .
C65 C66 1.372(6) .
C65 O1 1.390(5) .
C66 C67 1.389(6) .
C66 H44 0.9500 .
C67 C68 1.389(6) .
C67 H45 0.9500 .
C68 C69 1.403(5) .
C68 H46 0.9500 .
C70 C75 1.390(6) .
C70 C71 1.400(5) .
C71 C72 1.374(6) .
C71 O1 1.401(5) .
C72 C73 1.384(7) .
C72 H47 0.9500 .
C73 C74 1.382(6) .
C73 H48 0.9500 .
C74 C75 1.401(6) .
C74 H49 0.9500 .
C75 H50 0.9500 .
N1 Ni1 1.910(3) .
N2 Ni1 1.918(3) .
N3 Ni1 1.912(3) .
N4 Ni1 1.929(3) .
C59 C61 1.39(2) .
C59 C60 1.524(18) .
C59 C62 1.537(14) .
C60 H51 0.9800 .
C60 H52 0.9800 .
C60 H53 0.9800 .
C62 H54 0.9800 .
C62 H55 0.9800 .
C62 H56 0.9800 .
C61 H57 0.9800 .
C61 H58 0.9800 .
C61 H59 0.9800 .
C159 C160 1.519(13) .
C159 C162 1.535(16) .
C159 C161 1.56(3) .
C160 H60 0.9800 .
C160 H61 0.9800 .
C160 H62 0.9800 .
C162 H63 0.9800 .
C162 H64 0.9800 .
C162 H65 0.9800 .
C161 H66 0.9800 .
C161 H67 0.9800 .
C161 H68 0.9800 .
C55 C56 1.518(17) .
C55 C57 1.57(3) .
C55 C58 1.57(2) .
C56 H69 0.9800 .
C56 H70 0.9800 .
C56 H71 0.9800 .
C57 H72 0.9800 .
C57 H73 0.9800 .
C57 H74 0.9800 .
C58 H75 0.9800 .
C58 H76 0.9800 .
C58 H77 0.9800 .
C155 C156 1.57(3) .
C155 C157 1.58(5) .
C155 C158 1.60(4) .
C156 H78 0.9800 .
C156 H79 0.9800 .
C156 H80 0.9800 .
C158 H81 0.9800 .
C158 H82 0.9800 .
C158 H83 0.9800 .
C157 H84 0.9800 .
C157 H85 0.9800 .
C157 H86 0.9800 .
C42 H87 0.9800 .
C42 H88 0.9800 .
C42 H89 0.9800 .
C43 H90 0.9800 .
C43 H91 0.9800 .
C43 H92 0.9800 .
C44 H93 0.9800 .
C44 H94 0.9800 .
C44 H95 0.9800 .
C142 H96 0.9800 .
C142 H97 0.9800 .
C142 H98 0.9800 .
C143 H99 0.9800 .
C143 H100 0.9800 .
C143 H101 0.9800 .
C144 H102 0.9800 .
C144 H103 0.9800 .
C144 H104 0.9800 .
Cl1 C163 1.717(17) .
Cl2 C163 1.856(19) .
Cl4 C163 1.815(19) .
C163 H105 1.0000 .
C164 C165 1.60(3) .
C164 O5 1.60(4) 2_666
C165 O5 1.13(4) 2_666
C165 O5 1.51(3) .
O5 C165 1.13(4) 2_666
O5 O5 1.19(4) 2_666
O5 C164 1.60(4) 2_666
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_4
N1 C1 C2 C3 -0.5(4) . .
C20 C1 C2 C3 -175.1(3) . .
N1 C1 C2 C69 175.0(3) . .
C20 C1 C2 C69 0.4(5) . .
C1 C2 C3 C4 -2.5(4) . .
C69 C2 C3 C4 -177.1(4) . .
C2 C3 C4 N1 4.8(4) . .
C2 C3 C4 C5 -167.2(3) . .
N1 C4 C5 C6 -1.9(5) . .
C3 C4 C5 C6 169.1(3) . .
N1 C4 C5 C21 -172.3(3) . .
C3 C4 C5 C21 -1.2(5) . .
C4 C5 C6 N2 8.5(5) . .
C21 C5 C6 N2 179.1(3) . .
C4 C5 C6 C7 -162.5(3) . .
C21 C5 C6 C7 8.1(5) . .
N2 C6 C7 C8 -1.8(4) . .
C5 C6 C7 C8 170.5(4) . .
C6 C7 C8 C9 2.1(4) . .
C7 C8 C9 C10 173.4(4) . .
C7 C8 C9 N2 -1.8(4) . .
N2 C9 C10 C11 8.3(6) . .
C8 C9 C10 C11 -166.2(4) . .
N2 C9 C10 C35 -175.1(3) . .
C8 C9 C10 C35 10.4(6) . .
C9 C10 C11 N3 -12.6(6) . .
C35 C10 C11 N3 170.7(3) . .
C9 C10 C11 C12 157.0(4) . .
C35 C10 C11 C12 -19.8(6) . .
C10 C11 C12 C13 -168.6(4) . .
N3 C11 C12 C13 2.3(5) . .
C11 C12 C13 C14 -2.5(5) . .
C12 C13 C14 N3 2.0(5) . .
C12 C13 C14 C15 -169.0(4) . .
N3 C14 C15 C16 -8.5(6) . .
C13 C14 C15 C16 161.1(4) . .
N3 C14 C15 C49 171.5(3) . .
C13 C14 C15 C49 -18.9(6) . .
C14 C15 C16 N4 10.8(5) . .
C49 C15 C16 N4 -169.2(3) . .
C14 C15 C16 C17 -164.0(4) . .
C49 C15 C16 C17 16.0(5) . .
N4 C16 C17 C18 -2.1(4) . .
C15 C16 C17 C18 173.3(3) . .
C16 C17 C18 C19 2.8(4) . .
C17 C18 C19 N4 -2.6(4) . .
C17 C18 C19 C20 164.5(3) . .
N1 C1 C20 C19 -16.2(5) . .
C2 C1 C20 C19 157.5(3) . .
N1 C1 C20 N5 173.7(3) . .
C2 C1 C20 N5 -12.6(5) . .
N4 C19 C20 C1 12.0(5) . .
C18 C19 C20 C1 -153.7(3) . .
N4 C19 C20 N5 -178.2(3) . .
C18 C19 C20 N5 16.2(5) . .
C6 C5 C21 C26 59.2(5) . .
C4 C5 C21 C26 -130.1(4) . .
C6 C5 C21 C22 -118.3(4) . .
C4 C5 C21 C22 52.4(5) . .
C26 C21 C22 C23 0.9(6) . .
C5 C21 C22 C23 178.4(3) . .
C21 C22 C23 C24 -2.1(6) . .
C21 C22 C23 C27 179.7(4) . .
C22 C23 C24 C25 0.4(6) . .
C27 C23 C24 C25 178.7(4) . .
C23 C24 C25 C26 2.3(6) . .
C23 C24 C25 C31 -179.2(4) . .
C22 C21 C26 C25 2.1(6) . .
C5 C21 C26 C25 -175.4(3) . .
C24 C25 C26 C21 -3.6(6) . .
C31 C25 C26 C21 177.9(4) . .
C22 C23 C27 C29 -0.9(6) . .
C24 C23 C27 C29 -179.1(4) . .
C22 C23 C27 C28 -121.7(4) . .
C24 C23 C27 C28 60.1(5) . .
C22 C23 C27 C30 120.2(5) . .
C24 C23 C27 C30 -58.0(5) . .
C24 C25 C31 C33 8.1(6) . .
C26 C25 C31 C33 -173.5(4) . .
C24 C25 C31 C32 -112.1(4) . .
C26 C25 C31 C32 66.4(5) . .
C24 C25 C31 C34 129.8(4) . .
C26 C25 C31 C34 -51.8(5) . .
C11 C10 C35 C40 109.3(5) . .
C9 C10 C35 C40 -67.5(5) . .
C11 C10 C35 C36 -68.7(5) . .
C9 C10 C35 C36 114.5(4) . .
C40 C35 C36 C37 1.7(6) . .
C10 C35 C36 C37 179.7(3) . .
C35 C36 C37 C38 -1.7(5) . .
C35 C36 C37 C41 178.6(3) . .
C36 C37 C38 C39 0.8(6) . .
C41 C37 C38 C39 -179.5(4) . .
C37 C38 C39 C40 0.0(7) . .
C37 C38 C39 C45 -179.8(4) . .
C36 C35 C40 C39 -0.8(6) . .
C10 C35 C40 C39 -178.7(4) . .
C38 C39 C40 C35 -0.1(7) . .
C45 C39 C40 C35 179.8(4) . .
C38 C37 C41 C43 -11.7(10) . .
C36 C37 C41 C43 168.0(9) . .
C38 C37 C41 C143 -161.0(8) . .
C36 C37 C41 C143 18.7(8) . .
C38 C37 C41 C42 116.0(8) . .
C36 C37 C41 C42 -64.3(8) . .
C38 C37 C41 C44 -128.6(6) . .
C36 C37 C41 C44 51.1(7) . .
C38 C37 C41 C142 75.6(7) . .
C36 C37 C41 C142 -104.8(7) . .
C38 C37 C41 C144 -35.8(13) . .
C36 C37 C41 C144 143.9(12) . .
C40 C39 C45 C48 -0.1(8) . .
C38 C39 C45 C48 179.8(5) . .
C40 C39 C45 C47 -125.8(6) . .
C38 C39 C45 C47 54.1(7) . .
C40 C39 C45 C46 118.6(6) . .
C38 C39 C45 C46 -61.5(6) . .
C14 C15 C49 C54 110.6(4) . .
C16 C15 C49 C54 -69.4(5) . .
C14 C15 C49 C50 -65.6(5) . .
C16 C15 C49 C50 114.4(4) . .
C54 C49 C50 C51 0.4(6) . .
C15 C49 C50 C51 176.8(4) . .
C49 C50 C51 C52 -0.9(6) . .
C49 C50 C51 C155 174(2) . .
C49 C50 C51 C55 -176.7(9) . .
C50 C51 C52 C53 0.9(7) . .
C155 C51 C52 C53 -175.4(17) . .
C55 C51 C52 C53 176.3(10) . .
C51 C52 C53 C54 -0.4(7) . .
C51 C52 C53 C159 167.7(6) . .
C51 C52 C53 C59 -164.5(7) . .
C50 C49 C54 C53 0.1(7) . .
C15 C49 C54 C53 -176.0(4) . .
C52 C53 C54 C49 -0.1(7) . .
C159 C53 C54 C49 -165.7(8) . .
C59 C53 C54 C49 166.2(6) . .
C1 C20 N5 C64 19.0(5) . .
C19 C20 N5 C64 -151.3(3) . .
C1 C20 N5 C70 -136.5(3) . .
C19 C20 N5 C70 53.2(5) . .
C20 N5 C64 C65 168.5(3) . .
C70 N5 C64 C65 -34.2(5) . .
C20 N5 C64 C69 -13.3(5) . .
C70 N5 C64 C69 144.1(3) . .
N5 C64 C65 C66 -179.1(3) . .
C69 C64 C65 C66 2.6(6) . .
N5 C64 C65 O1 0.0(5) . .
C69 C64 C65 O1 -178.2(3) . .
O1 C65 C66 C67 179.0(3) . .
C64 C65 C66 C67 -1.9(6) . .
C65 C66 C67 C68 -0.6(6) . .
C66 C67 C68 C69 2.2(6) . .
C67 C68 C69 C64 -1.5(5) . .
C67 C68 C69 C2 178.7(3) . .
C65 C64 C69 C68 -0.9(5) . .
N5 C64 C69 C68 -179.1(3) . .
C65 C64 C69 C2 179.0(3) . .
N5 C64 C69 C2 0.8(5) . .
C3 C2 C69 C68 -0.5(6) . .
C1 C2 C69 C68 -174.5(3) . .
C3 C2 C69 C64 179.6(4) . .
C1 C2 C69 C64 5.6(5) . .
C64 N5 C70 C75 -143.5(3) . .
C20 N5 C70 C75 13.5(5) . .
C64 N5 C70 C71 32.0(4) . .
C20 N5 C70 C71 -170.9(3) . .
C75 C70 C71 C72 -0.2(5) . .
N5 C70 C71 C72 -176.0(3) . .
C75 C70 C71 O1 179.3(3) . .
N5 C70 C71 O1 3.5(5) . .
C70 C71 C72 C73 -1.3(6) . .
O1 C71 C72 C73 179.2(4) . .
C71 C72 C73 C74 1.6(6) . .
C72 C73 C74 C75 -0.5(6) . .
C71 C70 C75 C74 1.3(5) . .
N5 C70 C75 C74 176.7(3) . .
C73 C74 C75 C70 -0.9(6) . .
C20 C1 N1 C4 177.7(3) . .
C2 C1 N1 C4 3.4(4) . .
C20 C1 N1 Ni1 -1.0(5) . .
C2 C1 N1 Ni1 -175.3(2) . .
C5 C4 N1 C1 167.3(3) . .
C3 C4 N1 C1 -5.0(4) . .
C5 C4 N1 Ni1 -14.1(5) . .
C3 C4 N1 Ni1 173.7(2) . .
C5 C6 N2 C9 -171.4(3) . .
C7 C6 N2 C9 0.7(4) . .
C5 C6 N2 Ni1 0.8(5) . .
C7 C6 N2 Ni1 173.0(2) . .
C10 C9 N2 C6 -174.6(3) . .
C8 C9 N2 C6 0.6(4) . .
C10 C9 N2 Ni1 13.0(5) . .
C8 C9 N2 Ni1 -171.8(2) . .
C15 C14 N3 C11 170.4(4) . .
C13 C14 N3 C11 -0.5(4) . .
C15 C14 N3 Ni1 -14.8(5) . .
C13 C14 N3 Ni1 174.3(3) . .
C10 C11 N3 C14 169.9(4) . .
C12 C11 N3 C14 -1.0(4) . .
C10 C11 N3 Ni1 -4.8(5) . .
C12 C11 N3 Ni1 -175.8(3) . .
C20 C19 N4 C16 -166.2(3) . .
C18 C19 N4 C16 1.2(4) . .
C20 C19 N4 Ni1 8.6(5) . .
C18 C19 N4 Ni1 176.1(2) . .
C15 C16 N4 C19 -175.0(3) . .
C17 C16 N4 C19 0.5(4) . .
C15 C16 N4 Ni1 10.0(5) . .
C17 C16 N4 Ni1 -174.4(2) . .
C66 C65 O1 C71 -145.5(4) . .
C64 C65 O1 C71 35.4(4) . .
C72 C71 O1 C65 142.4(3) . .
C70 C71 O1 C65 -37.2(4) . .
C1 N1 Ni1 N3 97(5) . .
C4 N1 Ni1 N3 -81(5) . .
C1 N1 Ni1 N2 -164.2(3) . .
C4 N1 Ni1 N2 17.5(3) . .
C1 N1 Ni1 N4 14.7(3) . .
C4 N1 Ni1 N4 -163.6(3) . .
C14 N3 Ni1 N1 -57(5) . .
C11 N3 Ni1 N1 117(5) . .
C14 N3 Ni1 N2 -155.7(3) . .
C11 N3 Ni1 N2 18.0(3) . .
C14 N3 Ni1 N4 25.4(3) . .
C11 N3 Ni1 N4 -160.9(3) . .
C6 N2 Ni1 N1 -11.0(3) . .
C9 N2 Ni1 N1 159.7(3) . .
C6 N2 Ni1 N3 167.5(3) . .
C9 N2 Ni1 N3 -21.8(3) . .
C6 N2 Ni1 N4 -130(5) . .
C9 N2 Ni1 N4 40(6) . .
C19 N4 Ni1 N1 -18.6(3) . .
C16 N4 Ni1 N1 155.2(3) . .
C19 N4 Ni1 N3 163.0(3) . .
C16 N4 Ni1 N3 -23.3(3) . .
C19 N4 Ni1 N2 101(5) . .
C16 N4 Ni1 N2 -85(5) . .
C52 C53 C59 C61 -142.5(11) . .
C54 C53 C59 C61 52.8(13) . .
C159 C53 C59 C61 -78.6(16) . .
C52 C53 C59 C60 99.8(9) . .
C54 C53 C59 C60 -64.9(9) . .
C159 C53 C59 C60 163.6(18) . .
C52 C53 C59 C62 -23.2(13) . .
C54 C53 C59 C62 172.0(8) . .
C159 C53 C59 C62 40.6(11) . .
C52 C53 C159 C160 70.8(10) . .
C54 C53 C159 C160 -122.9(8) . .
C59 C53 C159 C160 -59.3(13) . .
C52 C53 C159 C162 -49.7(9) . .
C54 C53 C159 C162 116.6(9) . .
C59 C53 C159 C162 -179.8(18) . .
C52 C53 C159 C161 -167.6(14) . .
C54 C53 C159 C161 -1.3(18) . .
C59 C53 C159 C161 62.3(17) . .
C52 C51 C55 C56 -177.2(10) . .
C50 C51 C55 C56 -1.7(16) . .
C155 C51 C55 C56 159(7) . .
C52 C51 C55 C57 -50.2(17) . .
C50 C51 C55 C57 125.2(12) . .
C155 C51 C55 C57 -74(6) . .
C52 C51 C55 C58 61.3(14) . .
C50 C51 C55 C58 -123.3(9) . .
C155 C51 C55 C58 37(6) . .
C52 C51 C155 C156 165.1(17) . .
C50 C51 C155 C156 -10(3) . .
C55 C51 C155 C156 -35(5) . .
C52 C51 C155 C157 -87(2) . .
C50 C51 C155 C157 98(3) . .
C55 C51 C155 C157 72(6) . .
C52 C51 C155 C158 48(3) . .
C50 C51 C155 C158 -127.0(17) . .
C55 C51 C155 C158 -152(8) . .
O5 C164 C165 O5 -29(2) 2_666 .
O5 C165 O5 C165 0.000(9) 2_666 2_666
C164 C165 O5 C165 36(3) . 2_666
C164 C165 O5 O5 36(3) . 2_666
O5 C165 O5 C164 110(4) 2_666 2_666
C164 C165 O5 C164 146(2) . 2_666
