#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:41:04 +0300 (Sat, 06 May 2017) $
#$Revision: 196314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/37/1543761.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_1543761
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            'C165 H150 Cl19 N10 Ni2 O5'
_chemical_formula_weight         3143.91
_chemical_name_systematic        9
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.869(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   72.720(9)
_cell_length_b                   13.4081(16)
_cell_length_c                   33.152(4)
_cell_measurement_reflns_used    6471
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      33.3
_cell_volume                     31512(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       83
_diffrn_reflns_limit_h_min       -84
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            90402
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        62.998
_diffrn_reflns_theta_max         62.997
_diffrn_reflns_theta_min         6.541
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             13032
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2038
_refine_ls_number_reflns         24551
_refine_ls_number_restraints     1341
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1326P)²+364.8172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19294
_reflns_number_total             24551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc02721k2.cif
_cod_data_source_block           150822NF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543756--1543762.cif.

 Adding full bibliography for 1543756--1543762.cif.
;
_cod_original_cell_volume        31513(7)
_cod_database_code               1543761
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39942(7) 0.2417(4) 0.01707(16) 0.0204(11) Uani 1 1 d . . . . .
C2 C 0.40388(7) 0.3205(4) -0.00810(17) 0.0228(12) Uani 1 1 d . . . . .
C3 C 0.38716(7) 0.3591(4) -0.03108(16) 0.0213(11) Uani 1 1 d . . . . .
C4 C 0.37284(7) 0.3019(4) -0.01899(16) 0.0206(11) Uani 1 1 d . . . . .
C5 C 0.35394(8) 0.3227(4) -0.03487(16) 0.0208(11) Uani 1 1 d . . . . .
C6 C 0.33971(7) 0.2771(4) -0.01930(17) 0.0231(12) Uani 1 1 d . . . . .
C7 C 0.32074(8) 0.3073(4) -0.03292(19) 0.0292(13) Uani 1 1 d . . . . .
C8 C 0.31152(9) 0.2620(5) -0.0063(2) 0.0365(15) Uani 1 1 d . . . . .
C9 C 0.32442(8) 0.1997(5) 0.02099(19) 0.0302(13) Uani 1 1 d . . . . .
C10 C 0.32033(8) 0.1315(5) 0.0496(2) 0.0341(14) Uani 1 1 d . . . . .
C11 C 0.33274(8) 0.0568(5) 0.06582(19) 0.0310(13) Uani 1 1 d . . . . .
C12 C 0.32770(9) -0.0272(5) 0.0881(2) 0.0394(16) Uani 1 1 d . . . . .
H1 H 0.3165 -0.0350 0.0968 0.047 Uiso 1 1 calc R U . . .
C13 C 0.34206(8) -0.0925(5) 0.0942(2) 0.0353(15) Uani 1 1 d . . . . .
H2 H 0.3424 -0.1553 0.1062 0.042 Uiso 1 1 calc R U . . .
C14 C 0.35678(8) -0.0462(4) 0.07838(18) 0.0268(12) Uani 1 1 d . . . . .
C15 C 0.37477(8) -0.0856(4) 0.08298(17) 0.0239(12) Uani 1 1 d . . . . .
C16 C 0.38932(8) -0.0329(4) 0.07377(17) 0.0248(12) Uani 1 1 d . . . . .
C17 C 0.40887(8) -0.0593(5) 0.08780(19) 0.0309(13) Uani 1 1 d . . . . .
H3 H 0.4135 -0.1197 0.0997 0.037 Uiso 1 1 calc R U . . .
C18 C 0.41918(8) 0.0179(5) 0.08069(18) 0.0315(14) Uani 1 1 d . . . . .
H4 H 0.4323 0.0225 0.0879 0.038 Uiso 1 1 calc R U . . .
C19 C 0.40641(7) 0.0926(4) 0.05991(17) 0.0247(12) Uani 1 1 d . . . . .
C20 C 0.41216(7) 0.1799(4) 0.04393(16) 0.0216(11) Uani 1 1 d . . . . .
C21 C 0.38199(8) 0.4450(4) -0.05757(16) 0.0239(12) Uani 1 1 d . . . . .
C22 C 0.39534(9) 0.5145(5) -0.06588(17) 0.0292(13) Uani 1 1 d . . . . .
H5 H 0.4081 0.4991 -0.0587 0.035 Uiso 1 1 calc R U . . .
C23 C 0.38962(9) 0.6048(5) -0.08461(18) 0.0341(14) Uani 1 1 d . . . . .
H6 H 0.3984 0.6485 -0.0913 0.041 Uiso 1 1 calc R U . . .
C24 C 0.37062(9) 0.6296(5) -0.09338(18) 0.0334(14) Uani 1 1 d . . . . .
H7 H 0.3668 0.6921 -0.1043 0.040 Uiso 1 1 calc R U . . .
C25 C 0.35743(9) 0.5640(5) -0.08631(18) 0.0309(13) Uani 1 1 d . . . . .
H8 H 0.3448 0.5826 -0.0919 0.037 Uiso 1 1 calc R U . . .
C26 C 0.36271(8) 0.4684(4) -0.07067(16) 0.0252(12) Uani 1 1 d . . . . .
C27 C 0.32993(8) 0.4059(4) -0.08738(17) 0.0264(12) Uani 1 1 d . . . . .
C28 C 0.32536(9) 0.4481(5) -0.12643(18) 0.0310(13) Uani 1 1 d . . . . .
H9 H 0.3349 0.4692 -0.1389 0.037 Uiso 1 1 calc R U . . .
C29 C 0.30693(9) 0.4592(5) -0.14709(19) 0.0354(15) Uani 1 1 d . . . . .
H10 H 0.3041 0.4901 -0.1728 0.043 Uiso 1 1 calc R U . . .
C30 C 0.29241(9) 0.4243(5) -0.1297(2) 0.0419(16) Uani 1 1 d . . . . .
H11 H 0.2799 0.4334 -0.1435 0.050 Uiso 1 1 calc R U . . .
C31 C 0.29653(9) 0.3768(5) -0.0924(2) 0.0384(15) Uani 1 1 d . . . . .
H12 H 0.2867 0.3514 -0.0816 0.046 Uiso 1 1 calc R U . . .
C32 C 0.31523(8) 0.3653(4) -0.06996(18) 0.0282(13) Uani 1 1 d . . . . .
C33 C 0.30105(9) 0.1270(5) 0.0596(2) 0.0369(15) Uani 1 1 d . . . . .
C34 C 0.28721(8) 0.0648(5) 0.0363(2) 0.0365(15) Uani 1 1 d . . . . .
H13 H 0.2903 0.0245 0.0159 0.044 Uiso 1 1 calc R U . . .
C35 C 0.26906(9) 0.0619(5) 0.0429(2) 0.0378(15) Uani 1 1 d . . . . .
C36 C 0.26535(9) 0.1220(5) 0.0747(2) 0.0375(16) Uani 1 1 d . . . . .
H14 H 0.2533 0.1213 0.0797 0.045 Uiso 1 1 calc R U . . .
C37 C 0.27881(9) 0.1825(5) 0.0992(2) 0.0365(15) Uani 1 1 d . . . . .
C38 C 0.29692(9) 0.1839(5) 0.0909(2) 0.0378(15) Uani 1 1 d . . . . .
H15 H 0.3062 0.2239 0.1068 0.045 Uiso 1 1 calc R U . . .
C39 C 0.25367(9) 0.0023(6) 0.0138(2) 0.0411(16) Uani 1 1 d . . . . .
C40 C 0.26120(10) -0.0958(6) -0.0005(2) 0.0476(18) Uani 1 1 d . . . . .
H40 H 0.2717 -0.0817 -0.0128 0.071 Uiso 1 1 calc R U . . .
H41 H 0.2652 -0.1393 0.0228 0.071 Uiso 1 1 calc R U . . .
H42 H 0.2514 -0.1276 -0.0206 0.071 Uiso 1 1 calc R U . . .
C41 C 0.24655(10) 0.0660(7) -0.0250(2) 0.057(2) Uani 1 1 d . . . . .
H43 H 0.2569 0.0822 -0.0373 0.085 Uiso 1 1 calc R U . . .
H44 H 0.2372 0.0293 -0.0444 0.085 Uiso 1 1 calc R U . . .
H45 H 0.2410 0.1263 -0.0174 0.085 Uiso 1 1 calc R U . . .
C42 C 0.23699(9) -0.0228(6) 0.0331(2) 0.0478(18) Uani 1 1 d . . . . .
H46 H 0.2278 -0.0600 0.0136 0.072 Uiso 1 1 calc R U . . .
H47 H 0.2413 -0.0618 0.0576 0.072 Uiso 1 1 calc R U . . .
H48 H 0.2314 0.0378 0.0401 0.072 Uiso 1 1 calc R U . . .
C43 C 0.27489(9) 0.2455(6) 0.1351(2) 0.0418(16) Uani 1 1 d . . . . .
C44 C 0.28145(11) 0.3526(6) 0.1317(3) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.2946 0.3528 0.1308 0.080 Uiso 1 1 calc R U . . .
H50 H 0.2742 0.3824 0.1069 0.080 Uiso 1 1 calc R U . . .
H51 H 0.2798 0.3901 0.1553 0.080 Uiso 1 1 calc R U . . .
C45 C 0.28610(14) 0.2016(8) 0.1769(3) 0.071(3) Uani 1 1 d . . . . .
H52 H 0.2993 0.2005 0.1770 0.106 Uiso 1 1 calc R U . . .
H53 H 0.2841 0.2423 0.1993 0.106 Uiso 1 1 calc R U . . .
H54 H 0.2818 0.1349 0.1801 0.106 Uiso 1 1 calc R U . . .
C46 C 0.25412(11) 0.2456(7) 0.1366(3) 0.062(2) Uani 1 1 d . . . . .
H55 H 0.2500 0.1782 0.1388 0.093 Uiso 1 1 calc R U . . .
H56 H 0.2524 0.2832 0.1602 0.093 Uiso 1 1 calc R U . . .
H57 H 0.2469 0.2754 0.1118 0.093 Uiso 1 1 calc R U . . .
C47 C 0.37883(8) -0.1866(4) 0.10275(18) 0.0247(12) Uani 1 1 d . U . . .
C48 C 0.38086(8) -0.2686(4) 0.07888(17) 0.0257(12) Uani 1 1 d . U . . .
H16 H 0.3795 -0.2606 0.0505 0.031 Uiso 1 1 calc R U . . .
C49 C 0.38492(8) -0.3626(4) 0.09615(18) 0.0264(12) Uani 1 1 d . U . . .
C50 C 0.38667(9) -0.3719(5) 0.13882(18) 0.0319(14) Uani 1 1 d . U . . .
H17 H 0.3892 -0.4346 0.1508 0.038 Uiso 1 1 calc R U . . .
C51 C 0.38486(11) -0.2919(5) 0.1639(2) 0.0409(16) Uani 1 1 d . U . . .
C52 C 0.38082(9) -0.1986(5) 0.14510(19) 0.0344(14) Uani 1 1 d . U . . .
H18 H 0.3794 -0.1436 0.1613 0.041 Uiso 1 1 calc R U . . .
C53 C 0.38658(8) -0.4503(5) 0.06821(18) 0.0302(13) Uani 1 1 d . . . . .
C54 C 0.40322(10) -0.4312(5) 0.0473(2) 0.0422(16) Uani 1 1 d . . . . .
H58 H 0.4044 -0.4863 0.0295 0.063 Uiso 1 1 calc R U . . .
H59 H 0.4009 -0.3711 0.0312 0.063 Uiso 1 1 calc R U . . .
H60 H 0.4147 -0.4244 0.0681 0.063 Uiso 1 1 calc R U . . .
C55 C 0.36832(9) -0.4606(5) 0.0347(2) 0.0374(15) Uani 1 1 d . . . . .
H61 H 0.3694 -0.5161 0.0171 0.056 Uiso 1 1 calc R U . . .
H62 H 0.3579 -0.4715 0.0475 0.056 Uiso 1 1 calc R U . . .
H63 H 0.3662 -0.4007 0.0185 0.056 Uiso 1 1 calc R U . . .
C56 C 0.38981(10) -0.5506(5) 0.0910(2) 0.0386(15) Uani 1 1 d . . . . .
H64 H 0.3907 -0.6026 0.0717 0.058 Uiso 1 1 calc R U . . .
H65 H 0.4013 -0.5476 0.1119 0.058 Uiso 1 1 calc R U . . .
H66 H 0.3794 -0.5642 0.1037 0.058 Uiso 1 1 calc R U . . .
C57 C 0.38641(17) -0.3020(6) 0.2106(2) 0.072(3) Uani 1 1 d . U . . .
C58 C 0.3667(2) -0.2707(9) 0.2199(3) 0.100(4) Uani 1 1 d . U . . .
H67 H 0.3638 -0.2032 0.2111 0.150 Uiso 1 1 calc R U . . .
H68 H 0.3570 -0.3142 0.2053 0.150 Uiso 1 1 calc R U . . .
H69 H 0.3673 -0.2758 0.2491 0.150 Uiso 1 1 calc R U . . .
C59 C 0.3902(2) -0.4076(7) 0.2249(3) 0.113(5) Uani 1 1 d . U . . .
H70 H 0.3805 -0.4502 0.2097 0.170 Uiso 1 1 calc R U . . .
H71 H 0.4022 -0.4284 0.2204 0.170 Uiso 1 1 calc R U . . .
H72 H 0.3903 -0.4119 0.2539 0.170 Uiso 1 1 calc R U . . .
C60 C 0.4013(2) -0.2312(8) 0.2336(3) 0.113(5) Uani 1 1 d . U . . .
H73 H 0.3984 -0.1645 0.2236 0.170 Uiso 1 1 calc R U . . .
H74 H 0.4015 -0.2338 0.2627 0.170 Uiso 1 1 calc R U . . .
H75 H 0.4134 -0.2503 0.2292 0.170 Uiso 1 1 calc R U . . .
C61 C 0.43253(7) 0.2066(4) 0.05690(17) 0.0248(12) Uani 1 1 d . . . . .
C62 C 0.44641(8) 0.1532(5) 0.04341(19) 0.0290(13) Uani 1 1 d . . . . .
H19 H 0.4429 0.0995 0.0256 0.035 Uiso 1 1 calc R U . . .
C63 C 0.46526(8) 0.1783(5) 0.05597(19) 0.0324(14) Uani 1 1 d . . . . .
C64 C 0.46992(8) 0.2608(5) 0.0823(2) 0.0347(15) Uani 1 1 d . . . . .
H20 H 0.4825 0.2791 0.0906 0.042 Uiso 1 1 calc R U . . .
C65 C 0.45643(8) 0.3165(5) 0.09634(19) 0.0336(14) Uani 1 1 d . . . . .
C66 C 0.43766(8) 0.2874(5) 0.08347(18) 0.0295(13) Uani 1 1 d . . . . .
H21 H 0.4284 0.3225 0.0928 0.035 Uiso 1 1 calc R U . . .
C67 C 0.48020(9) 0.1142(6) 0.0418(2) 0.0415(16) Uani 1 1 d . . . . .
C68 C 0.47503(9) 0.0999(6) -0.0045(2) 0.0453(17) Uani 1 1 d . . . . .
H76 H 0.4746 0.1635 -0.0180 0.068 Uiso 1 1 calc R U . . .
H77 H 0.4843 0.0584 -0.0128 0.068 Uiso 1 1 calc R U . . .
H78 H 0.4629 0.0686 -0.0123 0.068 Uiso 1 1 calc R U . . .
C69 C 0.48086(11) 0.0128(6) 0.0634(3) 0.059(2) Uani 1 1 d . . . . .
H79 H 0.4842 0.0222 0.0928 0.089 Uiso 1 1 calc R U . . .
H80 H 0.4687 -0.0185 0.0557 0.089 Uiso 1 1 calc R U . . .
H81 H 0.4901 -0.0287 0.0551 0.089 Uiso 1 1 calc R U . . .
C70 C 0.49988(9) 0.1611(7) 0.0538(3) 0.052(2) Uani 1 1 d . . . . .
H82 H 0.5033 0.1705 0.0832 0.078 Uiso 1 1 calc R U . . .
H83 H 0.5089 0.1177 0.0455 0.078 Uiso 1 1 calc R U . . .
H84 H 0.4998 0.2243 0.0402 0.078 Uiso 1 1 calc R U . . .
C71 C 0.46191(9) 0.4103(6) 0.1226(2) 0.0489(19) Uani 1 1 d . . . . .
C72 C 0.44787(11) 0.4332(7) 0.1494(3) 0.061(2) Uani 1 1 d . . . . .
H85 H 0.4355 0.4397 0.1321 0.091 Uiso 1 1 calc R U . . .
H86 H 0.4480 0.3798 0.1687 0.091 Uiso 1 1 calc R U . . .
H87 H 0.4514 0.4943 0.1642 0.091 Uiso 1 1 calc R U . . .
C73 C 0.46223(14) 0.4992(6) 0.0932(3) 0.069(3) Uani 1 1 d . . . . .
H88 H 0.4501 0.5057 0.0747 0.103 Uiso 1 1 calc R U . . .
H89 H 0.4651 0.5592 0.1092 0.103 Uiso 1 1 calc R U . . .
H90 H 0.4717 0.4879 0.0776 0.103 Uiso 1 1 calc R U . . .
C74 C 0.48124(12) 0.4008(8) 0.1518(3) 0.077(3) Uani 1 1 d . . . . .
H91 H 0.4905 0.3863 0.1361 0.116 Uiso 1 1 calc R U . . .
H92 H 0.4844 0.4623 0.1665 0.116 Uiso 1 1 calc R U . . .
H93 H 0.4810 0.3478 0.1711 0.116 Uiso 1 1 calc R U . . .
C75 C 0.40113(7) 0.2557(4) -0.12082(16) 0.0227(12) Uani 1 1 d . . . . .
C76 C 0.40664(7) 0.1773(4) -0.09217(18) 0.0257(12) Uani 1 1 d . . . . .
C77 C 0.39075(8) 0.1351(4) -0.08350(16) 0.0246(12) Uani 1 1 d . . . . .
C78 C 0.37548(7) 0.1892(4) -0.10881(16) 0.0200(11) Uani 1 1 d . . . . .
C79 C 0.35686(7) 0.1627(4) -0.11064(16) 0.0208(11) Uani 1 1 d . . . . .
C80 C 0.34232(7) 0.2048(4) -0.13915(16) 0.0219(12) Uani 1 1 d . . . . .
C81 C 0.32355(8) 0.1684(4) -0.14404(18) 0.0248(12) Uani 1 1 d . . . . .
C82 C 0.31376(7) 0.2115(4) -0.17994(18) 0.0255(12) Uani 1 1 d . . . . .
C83 C 0.32613(7) 0.2766(4) -0.19559(16) 0.0227(12) Uani 1 1 d . . . . .
C84 C 0.32137(8) 0.3419(4) -0.22891(18) 0.0261(12) Uani 1 1 d . . . . .
C85 C 0.33260(8) 0.4222(4) -0.23353(17) 0.0275(13) Uani 1 1 d . . . . .
C86 C 0.32679(9) 0.5024(5) -0.26234(19) 0.0352(14) Uani 1 1 d . . . . .
H22 H 0.3158 0.5048 -0.2831 0.042 Uiso 1 1 calc R U . . .
C87 C 0.34009(10) 0.5730(5) -0.25364(19) 0.0372(15) Uani 1 1 d . . . . .
H23 H 0.3398 0.6349 -0.2664 0.045 Uiso 1 1 calc R U . . .
C88 C 0.35502(10) 0.5360(5) -0.22083(18) 0.0343(14) Uani 1 1 d . . . . .
C89 C 0.37202(10) 0.5832(5) -0.20719(17) 0.0343(15) Uani 1 1 d . . . . .
C90 C 0.38753(9) 0.5339(5) -0.18366(17) 0.0321(14) Uani 1 1 d . . . . .
C91 C 0.40646(10) 0.5697(5) -0.17761(19) 0.0402(17) Uani 1 1 d . . . . .
H24 H 0.4102 0.6333 -0.1836 0.048 Uiso 1 1 calc R U . . .
C92 C 0.41782(10) 0.4938(5) -0.16159(19) 0.0407(17) Uani 1 1 d . . . . .
H25 H 0.4309 0.4943 -0.1559 0.049 Uiso 1 1 calc R U . . .
C93 C 0.40613(8) 0.4114(5) -0.15474(17) 0.0283(13) Uani 1 1 d . . . . .
C94 C 0.41309(8) 0.3247(5) -0.13498(17) 0.0282(13) Uani 1 1 d . . . . .
C95 C 0.38679(8) 0.0482(4) -0.06081(17) 0.0271(12) Uani 1 1 d . . . . .
C96 C 0.40073(9) -0.0135(5) -0.03756(18) 0.0318(14) Uani 1 1 d . . . . .
H26 H 0.4132 0.0084 -0.0314 0.038 Uiso 1 1 calc R U . . .
C97 C 0.39666(9) -0.1051(5) -0.02354(19) 0.0376(15) Uani 1 1 d . . . . .
H27 H 0.4061 -0.1441 -0.0075 0.045 Uiso 1 1 calc R U . . .
C98 C 0.37824(10) -0.1388(5) -0.03361(19) 0.0368(15) Uani 1 1 d . . . . .
H28 H 0.3754 -0.2027 -0.0260 0.044 Uiso 1 1 calc R U . . .
C99 C 0.36409(9) -0.0786(5) -0.05475(18) 0.0320(14) Uani 1 1 d . . . . .
H29 H 0.3518 -0.1030 -0.0618 0.038 Uiso 1 1 calc R U . . .
C100 C 0.36778(8) 0.0189(4) -0.06587(16) 0.0266(12) Uani 1 1 d . . . . .
C101 C 0.31918(8) 0.1062(4) -0.11206(17) 0.0251(12) Uani 1 1 d . . . . .
C102 C 0.33425(8) 0.0690(4) -0.08185(17) 0.0255(12) Uani 1 1 d . . . . .
C103 C 0.33028(9) 0.0204(5) -0.04673(18) 0.0315(14) Uani 1 1 d . . . . .
H30 H 0.3402 0.0019 -0.0251 0.038 Uiso 1 1 calc R U . . .
C104 C 0.31242(9) 0.0006(5) -0.0441(2) 0.0382(15) Uani 1 1 d . . . . .
H31 H 0.3101 -0.0349 -0.0217 0.046 Uiso 1 1 calc R U . . .
C105 C 0.29742(9) 0.0331(5) -0.0749(2) 0.0404(16) Uani 1 1 d . . . . .
H32 H 0.2851 0.0186 -0.0732 0.048 Uiso 1 1 calc R U . . .
C106 C 0.30070(8) 0.0865(5) -0.10784(19) 0.0330(14) Uani 1 1 d . . . . .
H33 H 0.2905 0.1102 -0.1277 0.040 Uiso 1 1 calc R U . . .
C107 C 0.30280(8) 0.3306(5) -0.25946(18) 0.0302(13) Uani 1 1 d . . . . .
C108 C 0.28810(8) 0.3963(5) -0.25934(18) 0.0306(13) Uani 1 1 d . . . . .
H34 H 0.2901 0.4510 -0.2416 0.037 Uiso 1 1 calc R U . . .
C109 C 0.27041(8) 0.3818(5) -0.28523(19) 0.0342(14) Uani 1 1 d . . . . .
C110 C 0.26826(9) 0.3004(6) -0.31180(19) 0.0423(17) Uani 1 1 d . . . . .
H35 H 0.2565 0.2895 -0.3291 0.051 Uiso 1 1 calc R U . . .
C111 C 0.28274(10) 0.2343(6) -0.3140(2) 0.0440(17) Uani 1 1 d . . . . .
C112 C 0.30030(9) 0.2513(5) -0.2873(2) 0.0369(15) Uani 1 1 d . . . . .
H36 H 0.3104 0.2092 -0.2881 0.044 Uiso 1 1 calc R U . . .
C113 C 0.25357(9) 0.4487(6) -0.2816(2) 0.0429(17) Uani 1 1 d . . . . .
C114 C 0.25940(10) 0.5479(6) -0.2611(2) 0.0510(19) Uani 1 1 d . . . . .
H94 H 0.2673 0.5369 -0.2342 0.077 Uiso 1 1 calc R U . . .
H95 H 0.2662 0.5855 -0.2777 0.077 Uiso 1 1 calc R U . . .
H96 H 0.2484 0.5843 -0.2584 0.077 Uiso 1 1 calc R U . . .
C115 C 0.24211(12) 0.3908(7) -0.2553(3) 0.067(2) Uani 1 1 d . . . . .
H97 H 0.2383 0.3275 -0.2681 0.101 Uiso 1 1 calc R U . . .
H98 H 0.2498 0.3802 -0.2280 0.101 Uiso 1 1 calc R U . . .
H99 H 0.2311 0.4285 -0.2534 0.101 Uiso 1 1 calc R U . . .
C116 C 0.24088(12) 0.4672(7) -0.3246(3) 0.073(3) Uani 1 1 d . . . . .
H100 H 0.2371 0.4045 -0.3379 0.109 Uiso 1 1 calc R U . . .
H101 H 0.2299 0.5038 -0.3218 0.109 Uiso 1 1 calc R U . . .
H102 H 0.2477 0.5050 -0.3411 0.109 Uiso 1 1 calc R U . . .
C117 C 0.27963(11) 0.1450(7) -0.3440(3) 0.059(2) Uani 1 1 d . . . . .
C118 C 0.26236(12) 0.0866(7) -0.3391(3) 0.063(2) Uani 1 1 d . . . . .
H103 H 0.2644 0.0601 -0.3116 0.095 Uiso 1 1 calc R U . . .
H104 H 0.2516 0.1300 -0.3440 0.095 Uiso 1 1 calc R U . . .
H105 H 0.2601 0.0329 -0.3588 0.095 Uiso 1 1 calc R U . . .
C119 C 0.2761(2) 0.1863(10) -0.3878(3) 0.130(6) Uani 1 1 d . . . . .
H106 H 0.2869 0.2234 -0.3913 0.196 Uiso 1 1 calc R U . . .
H107 H 0.2738 0.1323 -0.4073 0.196 Uiso 1 1 calc R U . . .
H108 H 0.2653 0.2294 -0.3925 0.196 Uiso 1 1 calc R U . . .
C120 C 0.29653(13) 0.0741(8) -0.3370(4) 0.092(4) Uani 1 1 d . . . . .
H109 H 0.3076 0.1102 -0.3400 0.138 Uiso 1 1 calc R U . . .
H110 H 0.2986 0.0466 -0.3096 0.138 Uiso 1 1 calc R U . . .
H111 H 0.2941 0.0212 -0.3570 0.138 Uiso 1 1 calc R U . . .
C135 C 0.43351(8) 0.3031(5) -0.12881(18) 0.0334(13) Uani 1 1 d . U . . .
C136 C 0.43945(9) 0.2296(6) -0.1520(2) 0.0439(16) Uani 1 1 d . U . . .
H37 H 0.4305 0.1959 -0.1717 0.053 Uiso 1 1 calc R U . . .
C137 C 0.45849(10) 0.2039(7) -0.1469(3) 0.0563(18) Uani 1 1 d . U . . .
C138 C 0.47132(10) 0.2574(6) -0.1174(2) 0.0506(17) Uani 1 1 d . U . . .
H38 H 0.4841 0.2419 -0.1134 0.061 Uiso 1 1 calc R U . . .
C139 C 0.46606(8) 0.3330(5) -0.09353(19) 0.0367(14) Uani 1 1 d . U . . .
C140 C 0.44704(8) 0.3565(5) -0.09999(19) 0.0327(13) Uani 1 1 d . U . . .
H39 H 0.4432 0.4081 -0.0850 0.039 Uiso 1 1 calc R U . . .
C141 C 0.46494(13) 0.1183(9) -0.1706(3) 0.083(2) Uani 1 1 d . U . . .
C142 C 0.46779(19) 0.0258(11) -0.1416(5) 0.122(5) Uani 1 1 d . U . . .
H112 H 0.4767 0.0417 -0.1163 0.184 Uiso 1 1 calc R U . . .
H113 H 0.4559 0.0074 -0.1355 0.184 Uiso 1 1 calc R U . . .
H114 H 0.4725 -0.0288 -0.1550 0.184 Uiso 1 1 calc R U . . .
C143 C 0.45098(14) 0.0930(10) -0.2103(3) 0.097(4) Uani 1 1 d . U . . .
H115 H 0.4558 0.0388 -0.2238 0.146 Uiso 1 1 calc R U . . .
H116 H 0.4392 0.0739 -0.2041 0.146 Uiso 1 1 calc R U . . .
H117 H 0.4491 0.1502 -0.2282 0.146 Uiso 1 1 calc R U . . .
C144 C 0.48395(17) 0.1422(12) -0.1815(5) 0.128(5) Uani 1 1 d . U . . .
H118 H 0.4931 0.1586 -0.1567 0.192 Uiso 1 1 calc R U . . .
H119 H 0.4882 0.0851 -0.1944 0.192 Uiso 1 1 calc R U . . .
H120 H 0.4824 0.1977 -0.2002 0.192 Uiso 1 1 calc R U . . .
C145 C 0.48063(9) 0.3945(6) -0.0626(2) 0.0395(16) Uani 1 1 d . . . . .
C146 C 0.48249(10) 0.4964(6) -0.0829(3) 0.056(2) Uani 1 1 d . . . . .
H121 H 0.4866 0.4866 -0.1081 0.084 Uiso 1 1 calc R U . . .
H122 H 0.4705 0.5294 -0.0889 0.084 Uiso 1 1 calc R U . . .
H123 H 0.4915 0.5368 -0.0643 0.084 Uiso 1 1 calc R U . . .
C147 C 0.50034(9) 0.3436(6) -0.0526(2) 0.052(2) Uani 1 1 d . . . . .
H124 H 0.5047 0.3348 -0.0777 0.078 Uiso 1 1 calc R U . . .
H125 H 0.5091 0.3848 -0.0338 0.078 Uiso 1 1 calc R U . . .
H126 H 0.4994 0.2798 -0.0400 0.078 Uiso 1 1 calc R U . . .
C148 C 0.47398(9) 0.4079(6) -0.0222(2) 0.0450(17) Uani 1 1 d . . . . .
H127 H 0.4831 0.4463 -0.0030 0.068 Uiso 1 1 calc R U . . .
H128 H 0.4621 0.4420 -0.0277 0.068 Uiso 1 1 calc R U . . .
H129 H 0.4726 0.3437 -0.0104 0.068 Uiso 1 1 calc R U . . .
C149 C 0.17776(12) 0.8141(8) -0.0135(3) 0.070(3) Uani 1 1 d . . . . .
N1 N 0.37986(6) 0.2309(3) 0.00971(13) 0.0198(9) Uani 1 1 d . . . . .
N2 N 0.34228(6) 0.2095(3) 0.01241(14) 0.0232(10) Uani 1 1 d . . . . .
N3 N 0.35115(6) 0.0451(3) 0.06079(14) 0.0235(10) Uani 1 1 d . . . . .
N4 N 0.38798(6) 0.0616(3) 0.05629(13) 0.0204(9) Uani 1 1 d . . . . .
N5 N 0.34888(6) 0.3982(3) -0.06471(14) 0.0229(10) Uani 1 1 d . . . . .
N6 N 0.38164(6) 0.2624(3) -0.13140(13) 0.0209(10) Uani 1 1 d . . . . .
N7 N 0.34381(6) 0.2727(3) -0.16917(14) 0.0213(10) Uani 1 1 d . . . . .
N8 N 0.35026(7) 0.4427(4) -0.20831(14) 0.0270(11) Uani 1 1 d . . . . .
N9 N 0.38737(6) 0.4380(3) -0.16851(13) 0.0241(10) Uani 1 1 d . . . . .
N10 N 0.35305(6) 0.0855(4) -0.08549(14) 0.0243(10) Uani 1 1 d . . . . .
Ni1 Ni 0.36538(2) 0.13672(7) 0.03513(3) 0.0195(2) Uani 1 1 d . . . . .
Ni2 Ni 0.36580(2) 0.35436(7) -0.16959(3) 0.0201(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42599(2) 0.35873(11) -0.01122(4) 0.0295(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28768(2) 0.27533(16) -0.00824(7) 0.0620(6) Uani 1 1 d . . . . .
Cl3 Cl 0.42938(2) 0.14032(12) -0.07020(5) 0.0379(4) Uani 1 1 d . . . . .
Cl4 Cl 0.28996(2) 0.19323(12) -0.20043(5) 0.0373(4) Uani 1 1 d . . . . .
Cl5 Cl 0.19875(3) 0.7530(2) -0.01626(11) 0.0901(9) Uani 1 1 d . . . . .
Cl6 Cl 0.18291(3) 0.92024(19) 0.01957(10) 0.0855(8) Uani 1 1 d . . . . .
Cl7 Cl 0.16301(3) 0.73397(17) 0.00580(8) 0.0679(6) Uani 1 1 d . . . . .
C121 C 0.3793(2) 0.6794(16) -0.2226(6) 0.019(4) Uani 0.406(4) 1 d . U P A 1
C122 C 0.3793(5) 0.694(3) -0.2651(9) 0.024(5) Uani 0.406(4) 1 d . U P A 1
H130 H 0.3759 0.6414 -0.2837 0.029 Uiso 0.406(4) 1 calc R U P A 1
C123 C 0.3845(4) 0.789(3) -0.2794(11) 0.021(5) Uani 0.406(4) 1 d . U P A 1
C124 C 0.38700(19) 0.8642(10) -0.2509(4) 0.023(3) Uani 0.406(4) 1 d . U P A 1
H131 H 0.3894 0.9276 -0.2599 0.027 Uiso 0.406(4) 1 calc R U P A 1
C125 C 0.38636(19) 0.8539(9) -0.2090(4) 0.020(3) Uani 0.406(4) 1 d . U P A 1
C126 C 0.38202(18) 0.7586(10) -0.1959(4) 0.020(3) Uani 0.406(4) 1 d . U P A 1
H132 H 0.3810 0.7494 -0.1687 0.024 Uiso 0.406(4) 1 calc R U P A 1
C127 C 0.3857(2) 0.7977(12) -0.3230(6) 0.027(4) Uiso 0.406(4) 1 d . . P A 1
C130 C 0.3903(3) 0.9068(14) -0.3325(6) 0.048(4) Uiso 0.406(4) 1 d . . P A 1
H133 H 0.3911 0.9121 -0.3609 0.072 Uiso 0.406(4) 1 calc R U P A 1
H134 H 0.3804 0.9499 -0.3276 0.072 Uiso 0.406(4) 1 calc R U P A 1
H135 H 0.4021 0.9261 -0.3149 0.072 Uiso 0.406(4) 1 calc R U P A 1
C128 C 0.4016(3) 0.7302(14) -0.3299(6) 0.040(4) Uiso 0.406(4) 1 d . . P A 1
H136 H 0.4026 0.7349 -0.3582 0.059 Uiso 0.406(4) 1 calc R U P A 1
H137 H 0.4132 0.7506 -0.3121 0.059 Uiso 0.406(4) 1 calc R U P A 1
H138 H 0.3989 0.6625 -0.3237 0.059 Uiso 0.406(4) 1 calc R U P A 1
C129 C 0.3683(2) 0.7634(13) -0.3531(5) 0.036(4) Uiso 0.406(4) 1 d . . P A 1
H139 H 0.3700 0.7708 -0.3808 0.055 Uiso 0.406(4) 1 calc R U P A 1
H140 H 0.3659 0.6946 -0.3480 0.055 Uiso 0.406(4) 1 calc R U P A 1
H141 H 0.3577 0.8029 -0.3497 0.055 Uiso 0.406(4) 1 calc R U P A 1
C233 C 0.3907(2) 0.8152(11) -0.3100(5) 0.047(4) Uiso 0.594(4) 1 d . . P A 2
C234 C 0.4011(3) 0.9174(14) -0.3039(6) 0.080(5) Uiso 0.594(4) 1 d . . P A 2
H142 H 0.3923 0.9693 -0.3020 0.121 Uiso 0.594(4) 1 calc R U P A 2
H143 H 0.4108 0.9158 -0.2789 0.121 Uiso 0.594(4) 1 calc R U P A 2
H144 H 0.4067 0.9302 -0.3270 0.121 Uiso 0.594(4) 1 calc R U P A 2
C235 C 0.3755(3) 0.8203(15) -0.3504(6) 0.082(5) Uiso 0.594(4) 1 d . . P A 2
H145 H 0.3664 0.8702 -0.3479 0.123 Uiso 0.594(4) 1 calc R U P A 2
H146 H 0.3813 0.8373 -0.3729 0.123 Uiso 0.594(4) 1 calc R U P A 2
H147 H 0.3694 0.7567 -0.3557 0.123 Uiso 0.594(4) 1 calc R U P A 2
C236 C 0.4056(2) 0.7364(12) -0.3128(5) 0.057(4) Uiso 0.594(4) 1 d . . P A 2
H148 H 0.4149 0.7347 -0.2872 0.086 Uiso 0.594(4) 1 calc R U P A 2
H149 H 0.3997 0.6723 -0.3178 0.086 Uiso 0.594(4) 1 calc R U P A 2
H150 H 0.4116 0.7529 -0.3350 0.086 Uiso 0.594(4) 1 calc R U P A 2
C221 C 0.37133(18) 0.6905(11) -0.2244(4) 0.022(3) Uani 0.594(4) 1 d . U P A 2
C222 C 0.3815(4) 0.7060(18) -0.2542(6) 0.028(4) Uani 0.594(4) 1 d . U P A 2
H151 H 0.3893 0.6564 -0.2608 0.034 Uiso 0.594(4) 1 calc R U P A 2
C223 C 0.3800(3) 0.797(2) -0.2741(8) 0.034(5) Uani 0.594(4) 1 d . U P A 2
C150 C 0.35991(14) 0.7659(7) -0.2138(3) 0.027(2) Uani 0.594(4) 1 d . U P A 2
H152 H 0.3530 0.7535 -0.1938 0.033 Uiso 0.594(4) 1 calc R U P A 2
C151 C 0.35875(16) 0.8592(8) -0.2328(3) 0.034(2) Uani 0.594(4) 1 d . U P A 2
C152 C 0.36868(16) 0.8726(8) -0.2636(3) 0.036(2) Uani 0.594(4) 1 d . U P A 2
H153 H 0.3678 0.9332 -0.2775 0.044 Uiso 0.594(4) 1 calc R U P A 2
C153 C 0.34534(18) 0.9378(9) -0.2216(4) 0.049(3) Uani 0.594(4) 1 d . U P A 2
C154 C 0.32440(18) 0.9010(11) -0.2345(5) 0.057(4) Uani 0.594(4) 1 d . U P A 2
H154 H 0.3232 0.8381 -0.2214 0.086 Uiso 0.594(4) 1 calc R U P A 2
H155 H 0.3163 0.9491 -0.2259 0.086 Uiso 0.594(4) 1 calc R U P A 2
H156 H 0.3209 0.8933 -0.2640 0.086 Uiso 0.594(4) 1 calc R U P A 2
C155 C 0.34994(16) 0.9507(9) -0.1739(4) 0.043(3) Uani 0.594(4) 1 d . U P A 2
H157 H 0.3487 0.8875 -0.1611 0.065 Uiso 0.594(4) 1 calc R U P A 2
H158 H 0.3626 0.9746 -0.1647 0.065 Uiso 0.594(4) 1 calc R U P A 2
H159 H 0.3413 0.9977 -0.1663 0.065 Uiso 0.594(4) 1 calc R U P A 2
C156 C 0.3473(2) 1.0374(10) -0.2422(5) 0.059(4) Uani 0.594(4) 1 d . U P A 2
H160 H 0.3387 1.0847 -0.2346 0.088 Uiso 0.594(4) 1 calc R U P A 2
H161 H 0.3600 1.0613 -0.2333 0.088 Uiso 0.594(4) 1 calc R U P A 2
H162 H 0.3443 1.0291 -0.2717 0.088 Uiso 0.594(4) 1 calc R U P A 2
Cl11 Cl 0.06721(7) 0.2194(4) 0.3457(2) 0.184(2) Uani 1 1 d . U . . .
Cl12 Cl 0.04188(10) 0.3076(6) 0.3882(3) 0.246(4) Uani 1 1 d . U . . .
Cl13 Cl 0.02887(12) 0.2297(9) 0.3098(3) 0.291(5) Uani 1 1 d . U . . .
C158 C 0.0467(3) 0.297(2) 0.3390(7) 0.196(7) Uani 1 1 d . U . . .
Cl23 Cl 0.33982(15) 0.9910(8) -0.3165(3) 0.131(4) Uani 0.406(4) 1 d . U P A 1
Cl24 Cl 0.33255(17) 0.8498(8) -0.2617(4) 0.146(4) Uani 0.406(4) 1 d . U P A 1
C225 C 0.3414(4) 0.961(2) -0.2653(9) 0.093(7) Uani 0.406(4) 1 d . U P A 1
Cl25 Cl 0.3322(2) 1.0524(9) -0.2403(3) 0.166(5) Uani 0.406(4) 1 d . U P A 1
C226 C 0.40454(17) 0.8899(9) -0.1763(4) 0.044(3) Uani 0.594(4) 1 d . U P A 2
Cl26 Cl 0.42643(5) 0.8436(3) -0.18297(13) 0.0647(11) Uani 0.594(4) 1 d . U P A
2
Cl27 Cl 0.40262(6) 1.0190(3) -0.18391(13) 0.0605(10) Uani 0.594(4) 1 d . U P A
2
Cl28 Cl 0.40143(5) 0.8607(3) -0.12631(11) 0.0621(10) Uani 0.594(4) 1 d . U P A
2
C132 C 0.3707(3) 0.9468(14) -0.1602(6) 0.047(4) Uani 0.406(4) 1 d . U P A 1
H163 H 0.3723 1.0006 -0.1406 0.070 Uiso 0.406(4) 1 calc R U P A 1
H164 H 0.3599 0.9595 -0.1822 0.070 Uiso 0.406(4) 1 calc R U P A 1
H165 H 0.3689 0.8855 -0.1466 0.070 Uiso 0.406(4) 1 calc R U P A 1
C131 C 0.3891(2) 0.9381(11) -0.1786(5) 0.033(3) Uani 0.406(4) 1 d . U P A 1
C133 C 0.3905(3) 1.0408(12) -0.1988(5) 0.038(4) Uani 0.406(4) 1 d . U P A 1
H166 H 0.3922 1.0917 -0.1779 0.057 Uiso 0.406(4) 1 calc R U P A 1
H167 H 0.4010 1.0410 -0.2118 0.057 Uiso 0.406(4) 1 calc R U P A 1
H168 H 0.3791 1.0535 -0.2191 0.057 Uiso 0.406(4) 1 calc R U P A 1
C134 C 0.4062(3) 0.9162(13) -0.1434(5) 0.037(4) Uani 0.406(4) 1 d . U P A 1
H169 H 0.4080 0.9701 -0.1238 0.055 Uiso 0.406(4) 1 calc R U P A 1
H170 H 0.4042 0.8554 -0.1297 0.055 Uiso 0.406(4) 1 calc R U P A 1
H171 H 0.4173 0.9094 -0.1545 0.055 Uiso 0.406(4) 1 calc R U P A 1
C228 C 0.0617(5) 0.746(3) 0.0401(11) 0.124(8) Uani 0.479(11) 1 d . U P B 2
Cl29 Cl 0.04747(16) 0.6620(9) 0.0068(5) 0.159(5) Uani 0.479(11) 1 d . U P B 2
Cl30 Cl 0.05109(19) 0.7556(13) 0.0806(4) 0.179(5) Uani 0.479(11) 1 d . U P B 2
Cl31 Cl 0.0594(3) 0.8550(9) 0.0093(6) 0.146(5) Uani 0.479(11) 1 d . U P B 2
C227 C 0.0479(4) 0.785(3) 0.0340(10) 0.122(7) Uani 0.521(11) 1 d . U P B 1
Cl20 Cl 0.05291(10) 0.6446(5) 0.0450(4) 0.113(3) Uani 0.521(11) 1 d . U P B 1
Cl21 Cl 0.0573(3) 0.8034(16) -0.0054(5) 0.194(7) Uani 0.521(11) 1 d . U P B 1
Cl22 Cl 0.06005(11) 0.8334(7) 0.0813(3) 0.119(3) Uani 0.521(11) 1 d . U P B 1
C230 C 0.16067(11) 0.1366(7) 0.3927(3) 0.056(2) Uani 1 1 d . U . C 1
C231 C 0.1898(2) 0.0886(8) 0.3767(4) 0.103(4) Uani 1 1 d . U . C 1
O1 O 0.16108(19) -0.0427(10) 0.3680(4) 0.180(5) Uani 1 1 d . U . C 1
C232 C 0.1692(3) 0.0741(12) 0.3706(4) 0.137(6) Uani 1 1 d . U . C 1
O2 O 0.0204(2) 0.6649(14) 0.2622(5) 0.235(8) Uani 1 1 d D U . . .
C237 C 0.0507(3) 0.611(2) 0.3029(8) 0.278(14) Uani 1 1 d D U . . .
C238 C 0.0209(4) 0.542(3) 0.3135(11) 0.316(16) Uani 1 1 d D U . . .
C239 C 0.0306(4) 0.625(3) 0.3020(12) 0.306(15) Uani 1 1 d D U . . .
C157 C 0.2009(3) 0.7895(17) 0.1303(5) 0.082(5) Uani 0.485(5) 1 d D U P D 1
Cl8 Cl 0.2064(2) 0.7861(10) 0.1904(5) 0.184(6) Uani 0.485(5) 1 d D U P D 1
Cl9 Cl 0.17988(9) 0.7129(6) 0.12053(19) 0.0826(18) Uani 0.485(5) 1 d D U P D 1
Cl10 Cl 0.21464(7) 0.7455(4) 0.09447(19) 0.0849(18) Uani 0.485(5) 1 d D U P D 1
Cl32 Cl 0.1653(2) 0.7893(10) 0.1679(4) 0.080(3) Uani 0.206(2) 1 d D U P D 2
Cl33 Cl 0.1845(2) 0.6110(13) 0.1559(6) 0.097(4) Uani 0.206(2) 1 d D U P D 2
C240 C 0.1899(3) 0.733(2) 0.185(2) 0.107(8) Uani 0.206(2) 1 d D U P D 2
Cl34 Cl 0.21203(14) 0.8011(8) 0.1762(3) 0.032(2) Uani 0.206(2) 1 d D U P D 2
Cl35 Cl 0.1817(2) 0.8214(8) 0.1825(4) 0.116(4) Uani 0.309(7) 1 d D U P D 3
Cl36 Cl 0.2157(2) 0.8105(11) 0.1542(7) 0.130(5) Uani 0.309(7) 1 d D U P D 3
C241 C 0.1909(4) 0.791(2) 0.1381(12) 0.105(7) Uani 0.309(7) 1 d D U P D 3
Cl37 Cl 0.1874(3) 0.6624(13) 0.1294(6) 0.138(6) Uani 0.309(7) 1 d D U P D 3
C242 C 0.4812(3) 0.4412(16) -0.2199(8) 0.198(8) Uani 1 1 d D U . E 2
C243 C 0.48293(19) 0.5608(16) -0.2423(4) 0.167(8) Uani 1 1 d D U . E 2
C244 C 0.4555(4) 0.4403(18) -0.2277(8) 0.277(13) Uani 1 1 d D U . E 2
O3 O 0.4822(3) 0.3695(17) -0.2657(8) 0.341(11) Uani 1 1 d D U . E 2
C245 C 0.4602(2) 0.6819(15) -0.2428(5) 0.145(6) Uani 1 1 d D U . F 1
C246 C 0.4567(3) 0.6267(19) -0.1986(5) 0.167(7) Uani 1 1 d D U . F 1
O4 O 0.4414(3) 0.7416(19) -0.2063(7) 0.369(14) Uani 1 1 d D U . F 1
C247 C 0.4709(3) 0.719(2) -0.1732(8) 0.256(13) Uani 1 1 d D U . F 1
O5 O 0.1800(2) 0.9528(11) 0.4307(5) 0.188(5) Uiso 1 1 d . . . G 3
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N1 C1 C20 123.5(5) .
N1 C1 C2 109.3(5) .
C20 C1 C2 127.1(5) .
C3 C2 C1 108.2(5) .
C3 C2 Cl1 125.2(4) .
C1 C2 Cl1 126.6(4) .
C2 C3 C4 104.6(5) .
C2 C3 C21 135.2(5) .
C4 C3 C21 119.6(5) .
N1 C4 C5 126.2(5) .
N1 C4 C3 113.0(5) .
C5 C4 C3 120.7(5) .
C4 C5 C6 121.7(5) .
C4 C5 N5 119.6(5) .
C6 C5 N5 118.4(5) .
N2 C6 C5 126.0(5) .
N2 C6 C7 113.1(5) .
C5 C6 C7 120.5(5) .
C8 C7 C6 104.6(5) .
C8 C7 C32 135.4(6) .
C6 C7 C32 119.8(5) .
C7 C8 C9 108.9(5) .
C7 C8 Cl2 124.2(5) .
C9 C8 Cl2 126.8(5) .
N2 C9 C10 123.3(5) .
N2 C9 C8 109.1(5) .
C10 C9 C8 127.4(5) .
C11 C10 C9 121.5(5) .
C11 C10 C33 116.4(5) .
C9 C10 C33 121.5(5) .
C10 C11 N3 126.8(5) .
C10 C11 C12 123.5(5) .
N3 C11 C12 109.5(5) .
C13 C12 C11 108.0(5) .
C12 C13 C14 106.4(6) .
N3 C14 C15 124.7(5) .
N3 C14 C13 111.3(5) .
C15 C14 C13 123.9(5) .
C16 C15 C14 122.6(5) .
C16 C15 C47 118.5(5) .
C14 C15 C47 118.6(5) .
C15 C16 N4 125.6(5) .
C15 C16 C17 124.1(5) .
N4 C16 C17 109.4(5) .
C18 C17 C16 107.9(5) .
C17 C18 C19 107.3(5) .
N4 C19 C20 126.1(5) .
N4 C19 C18 110.1(5) .
C20 C19 C18 123.7(5) .
C19 C20 C1 121.8(5) .
C19 C20 C61 117.2(5) .
C1 C20 C61 120.9(5) .
C26 C21 C22 118.2(5) .
C26 C21 C3 118.1(5) .
C22 C21 C3 123.0(5) .
C23 C22 C21 120.8(6) .
C22 C23 C24 119.4(6) .
C25 C24 C23 121.1(6) .
C24 C25 C26 120.6(6) .
C25 C26 C21 119.3(5) .
C25 C26 N5 120.8(5) .
C21 C26 N5 119.7(5) .
C28 C27 N5 121.9(5) .
C28 C27 C32 119.2(5) .
N5 C27 C32 118.9(5) .
C29 C28 C27 121.1(6) .
C28 C29 C30 120.3(6) .
C31 C30 C29 119.9(6) .
C30 C31 C32 121.5(6) .
C31 C32 C27 117.8(6) .
C31 C32 C7 124.5(6) .
C27 C32 C7 117.4(5) .
C38 C33 C34 119.7(6) .
C38 C33 C10 120.8(6) .
C34 C33 C10 119.5(6) .
C35 C34 C33 121.6(6) .
C34 C35 C36 116.9(6) .
C34 C35 C39 120.3(6) .
C36 C35 C39 122.6(6) .
C37 C36 C35 123.2(6) .
C36 C37 C38 117.7(6) .
C36 C37 C43 123.1(5) .
C38 C37 C43 119.2(6) .
C33 C38 C37 120.9(7) .
C42 C39 C35 112.9(6) .
C42 C39 C41 108.8(5) .
C35 C39 C41 107.4(6) .
C42 C39 C40 108.1(6) .
C35 C39 C40 112.4(5) .
C41 C39 C40 107.0(6) .
C46 C43 C44 109.3(6) .
C46 C43 C37 112.4(6) .
C44 C43 C37 110.2(5) .
C46 C43 C45 107.4(6) .
C44 C43 C45 108.2(7) .
C37 C43 C45 109.3(6) .
C48 C47 C52 119.2(5) .
C48 C47 C15 120.2(5) .
C52 C47 C15 120.7(5) .
C47 C48 C49 121.7(5) .
C48 C49 C50 117.5(5) .
C48 C49 C53 119.3(5) .
C50 C49 C53 123.2(5) .
C51 C50 C49 122.7(6) .
C50 C51 C52 117.8(6) .
C50 C51 C57 122.9(6) .
C52 C51 C57 119.3(6) .
C47 C52 C51 121.1(6) .
C49 C53 C56 113.7(5) .
C49 C53 C55 109.7(5) .
C56 C53 C55 106.9(5) .
C49 C53 C54 108.8(5) .
C56 C53 C54 108.5(5) .
C55 C53 C54 109.1(5) .
C59 C57 C60 111.9(9) .
C59 C57 C51 111.8(7) .
C60 C57 C51 109.7(8) .
C59 C57 C58 107.3(10) .
C60 C57 C58 108.2(9) .
C51 C57 C58 107.9(7) .
C62 C61 C66 119.5(5) .
C62 C61 C20 121.9(5) .
C66 C61 C20 118.5(5) .
C63 C62 C61 121.3(6) .
C62 C63 C64 117.8(5) .
C62 C63 C67 119.5(6) .
C64 C63 C67 122.8(5) .
C65 C64 C63 122.7(5) .
C66 C65 C64 117.5(6) .
C66 C65 C71 121.2(6) .
C64 C65 C71 121.2(5) .
C65 C66 C61 121.2(6) .
C68 C67 C69 109.7(7) .
C68 C67 C70 108.9(6) .
C69 C67 C70 108.2(6) .
C68 C67 C63 110.4(5) .
C69 C67 C63 107.7(5) .
C70 C67 C63 111.9(6) .
C74 C71 C72 106.9(7) .
C74 C71 C65 112.3(7) .
C72 C71 C65 111.9(6) .
C74 C71 C73 108.9(7) .
C72 C71 C73 108.5(7) .
C65 C71 C73 108.3(6) .
N6 C75 C76 109.8(5) .
N6 C75 C94 122.8(5) .
C76 C75 C94 127.2(5) .
C77 C76 C75 108.7(5) .
C77 C76 Cl3 124.4(5) .
C75 C76 Cl3 126.8(4) .
C76 C77 C78 104.3(5) .
C76 C77 C95 135.5(5) .
C78 C77 C95 119.6(5) .
N6 C78 C79 126.5(5) .
N6 C78 C77 112.2(5) .
C79 C78 C77 121.2(5) .
C80 C79 C78 121.3(5) .
C80 C79 N10 119.5(5) .
C78 C79 N10 119.0(5) .
N7 C80 C79 126.9(5) .
N7 C80 C81 111.9(5) .
C79 C80 C81 120.6(5) .
C82 C81 C80 104.7(5) .
C82 C81 C101 136.6(5) .
C80 C81 C101 118.6(5) .
C81 C82 C83 109.0(5) .
C81 C82 Cl4 124.2(4) .
C83 C82 Cl4 126.8(4) .
N7 C83 C84 123.9(5) .
N7 C83 C82 108.5(5) .
C84 C83 C82 127.3(5) .
C85 C84 C83 122.0(5) .
C85 C84 C107 117.9(5) .
C83 C84 C107 119.9(5) .
C84 C85 N8 125.1(5) .
C84 C85 C86 124.3(5) .
N8 C85 C86 110.2(5) .
C87 C86 C85 107.2(5) .
C86 C87 C88 107.8(6) .
C89 C88 N8 125.7(6) .
C89 C88 C87 124.1(6) .
N8 C88 C87 109.9(5) .
C88 C89 C90 121.7(6) .
C88 C89 C121 129.3(8) .
C90 C89 C121 107.1(8) .
C88 C89 C221 110.8(7) .
C90 C89 C221 127.4(7) .
N9 C90 C89 125.2(5) .
N9 C90 C91 110.3(6) .
C89 C90 C91 123.8(6) .
C92 C91 C90 106.8(6) .
C91 C92 C93 108.1(6) .
C94 C93 N9 127.3(5) .
C94 C93 C92 123.7(6) .
N9 C93 C92 108.9(6) .
C93 C94 C75 121.4(5) .
C93 C94 C135 118.8(5) .
C75 C94 C135 119.8(6) .
C96 C95 C100 118.2(5) .
C96 C95 C77 123.9(5) .
C100 C95 C77 117.6(5) .
C97 C96 C95 122.2(6) .
C96 C97 C98 118.8(6) .
C99 C98 C97 120.5(6) .
C98 C99 C100 121.2(6) .
C99 C100 C95 117.9(5) .
C99 C100 N10 122.2(5) .
C95 C100 N10 119.6(5) .
C102 C101 C106 118.3(5) .
C102 C101 C81 117.8(5) .
C106 C101 C81 123.7(6) .
C101 C102 N10 120.0(5) .
C101 C102 C103 118.7(5) .
N10 C102 C103 121.2(5) .
C104 C103 C102 121.2(6) .
C103 C104 C105 120.2(6) .
C106 C105 C104 120.1(6) .
C105 C106 C101 121.1(6) .
C108 C107 C112 120.0(5) .
C108 C107 C84 120.8(5) .
C112 C107 C84 119.2(5) .
C107 C108 C109 121.1(6) .
C110 C109 C108 117.3(6) .
C110 C109 C113 121.8(6) .
C108 C109 C113 120.7(6) .
C109 C110 C111 123.7(6) .
C110 C111 C112 117.2(6) .
C110 C111 C117 121.7(6) .
C112 C111 C117 121.1(7) .
C107 C112 C111 120.6(6) .
C114 C113 C116 109.0(6) .
C114 C113 C115 108.8(7) .
C116 C113 C115 108.5(7) .
C114 C113 C109 113.5(5) .
C116 C113 C109 110.1(6) .
C115 C113 C109 106.8(6) .
C118 C117 C119 108.7(8) .
C118 C117 C120 108.6(8) .
C119 C117 C120 109.4(9) .
C118 C117 C111 109.8(6) .
C119 C117 C111 107.5(8) .
C120 C117 C111 112.8(7) .
C136 C135 C140 119.0(6) .
C136 C135 C94 119.5(5) .
C140 C135 C94 121.5(6) .
C135 C136 C137 122.3(6) .
C138 C137 C136 116.6(7) .
C138 C137 C141 121.1(7) .
C136 C137 C141 122.3(7) .
C139 C138 C137 123.3(7) .
C138 C139 C140 117.9(6) .
C138 C139 C145 122.3(6) .
C140 C139 C145 119.7(6) .
C139 C140 C135 120.8(6) .
C143 C141 C137 113.2(8) .
C143 C141 C144 107.8(10) .
C137 C141 C144 111.2(9) .
C143 C141 C142 109.3(10) .
C137 C141 C142 107.2(9) .
C144 C141 C142 108.0(11) .
C148 C145 C139 109.9(5) .
C148 C145 C146 110.7(6) .
C139 C145 C146 107.4(6) .
C148 C145 C147 108.6(6) .
C139 C145 C147 111.8(6) .
C146 C145 C147 108.4(6) .
Cl7 C149 Cl5 110.3(6) .
Cl7 C149 Cl6 109.2(5) .
Cl5 C149 Cl6 109.8(5) .
C4 N1 C1 105.0(4) .
C4 N1 Ni1 126.8(3) .
C1 N1 Ni1 128.2(4) .
C6 N2 C9 104.2(4) .
C6 N2 Ni1 126.1(4) .
C9 N2 Ni1 129.5(4) .
C14 N3 C11 104.7(4) .
C14 N3 Ni1 128.0(4) .
C11 N3 Ni1 127.3(4) .
C19 N4 C16 105.2(4) .
C19 N4 Ni1 127.4(4) .
C16 N4 Ni1 127.3(4) .
C5 N5 C27 119.7(5) .
C5 N5 C26 119.5(4) .
C27 N5 C26 120.7(5) .
C78 N6 C75 104.9(4) .
C78 N6 Ni2 126.2(3) .
C75 N6 Ni2 128.9(4) .
C80 N7 C83 105.8(4) .
C80 N7 Ni2 125.3(4) .
C83 N7 Ni2 128.6(4) .
C88 N8 C85 104.8(5) .
C88 N8 Ni2 127.5(4) .
C85 N8 Ni2 127.3(4) .
C90 N9 C93 105.8(5) .
C90 N9 Ni2 127.5(4) .
C93 N9 Ni2 126.6(4) .
C79 N10 C102 119.3(5) .
C79 N10 C100 120.4(4) .
C102 N10 C100 120.1(5) .
N4 Ni1 N3 90.24(19) .
N4 Ni1 N2 178.2(2) .
N3 Ni1 N2 89.34(19) .
N4 Ni1 N1 89.82(18) .
N3 Ni1 N1 179.27(19) .
N2 Ni1 N1 90.61(19) .
N8 Ni2 N9 90.5(2) .
N8 Ni2 N7 89.4(2) .
N9 Ni2 N7 178.0(2) .
N8 Ni2 N6 178.6(2) .
N9 Ni2 N6 89.75(19) .
N7 Ni2 N6 90.38(18) .
C126 C121 C122 120(2) .
C126 C121 C89 116.9(15) .
C122 C121 C89 122(2) .
C121 C122 C123 120(3) .
C124 C123 C122 115(3) .
C124 C123 C127 127(3) .
C122 C123 C127 118(3) .
C123 C124 C125 125.7(19) .
C124 C125 C126 116.9(12) .
C124 C125 C131 124.2(12) .
C126 C125 C131 118.8(11) .
C121 C126 C125 121.0(13) .
C123 C127 C129 113.6(17) .
C123 C127 C128 108.5(18) .
C129 C127 C128 105.9(15) .
C123 C127 C130 110(2) .
C129 C127 C130 109.9(14) .
C128 C127 C130 109.2(14) .
C236 C233 C235 111.1(14) .
C236 C233 C234 106.6(13) .
C235 C233 C234 108.0(13) .
C236 C233 C223 114.6(14) .
C235 C233 C223 106.4(15) .
C234 C233 C223 110.0(16) .
C222 C221 C150 121.0(16) .
C222 C221 C89 115.4(14) .
C150 C221 C89 123.4(11) .
C221 C222 C223 118(2) .
C222 C223 C152 120.9(19) .
C222 C223 C233 119.3(19) .
C152 C223 C233 120(2) .
C151 C150 C221 120.9(10) .
C152 C151 C150 117.3(9) .
C152 C151 C153 123.4(10) .
C150 C151 C153 119.0(10) .
C151 C152 C223 121.5(14) .
C156 C153 C151 111.6(11) .
C156 C153 C155 109.9(11) .
C151 C153 C155 108.5(9) .
C156 C153 C154 109.6(11) .
C151 C153 C154 110.4(10) .
C155 C153 C154 106.8(11) .
C158 Cl13 O3 154.1(11) 7
Cl13 C158 Cl12 106.7(12) .
Cl13 C158 Cl11 105.9(14) .
Cl12 C158 Cl11 105.5(14) .
Cl24 C225 Cl25 115(2) .
Cl24 C225 Cl23 110.1(19) .
Cl25 C225 Cl23 111.4(17) .
Cl27 C226 Cl28 109.4(7) .
Cl27 C226 Cl26 112.0(7) .
Cl28 C226 Cl26 110.3(7) .
C125 C131 C134 109.3(12) .
C125 C131 C133 113.2(12) .
C134 C131 C133 112.3(14) .
C125 C131 C132 108.6(12) .
C134 C131 C132 109.2(14) .
C133 C131 C132 104.0(13) .
Cl30 C228 Cl29 103.8(18) .
Cl30 C228 Cl31 113(2) .
Cl29 C228 Cl31 102(2) .
Cl21 C227 Cl22 116.8(19) .
Cl21 C227 Cl20 101.9(18) .
Cl22 C227 Cl20 99.0(17) .
C230 C232 C231 114.7(12) .
C230 C232 O1 114.0(15) .
C231 C232 O1 117.8(12) .
C238 C239 C237 117(2) .
C238 C239 O2 110(2) .
C237 C239 O2 112(2) .
Cl10 C157 Cl9 105.4(10) .
Cl10 C157 Cl8 130.4(14) .
Cl9 C157 Cl8 98.1(9) .
Cl33 C240 Cl32 96.4(18) .
Cl33 C240 Cl34 114(2) .
Cl32 C240 Cl34 121(3) .
Cl37 C241 Cl36 107.0(19) .
Cl37 C241 Cl35 107(2) .
Cl36 C241 Cl35 104.9(19) .
C243 C242 O3 96.2(14) .
C243 C242 C244 96.5(14) .
O3 C242 C244 96.4(13) .
C242 O3 Cl13 151.2(15) 7
C245 C246 C247 85.4(15) .
C245 C246 O4 74.1(13) .
C247 C246 O4 75.3(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.396(7) .
C1 C20 1.404(8) .
C1 C2 1.428(8) .
C2 C3 1.384(8) .
C2 Cl1 1.712(5) .
C3 C4 1.421(7) .
C3 C21 1.446(8) .
C4 N1 1.362(7) .
C4 C5 1.386(8) .
C5 C6 1.395(8) .
C5 N5 1.406(7) .
C6 N2 1.369(7) .
C6 C7 1.412(8) .
C7 C8 1.365(9) .
C7 C32 1.433(8) .
C8 C9 1.420(9) .
C8 Cl2 1.730(6) .
C9 N2 1.397(7) .
C9 C10 1.395(9) .
C10 C11 1.375(9) .
C10 C33 1.512(8) .
C11 N3 1.394(7) .
C11 C12 1.440(9) .
C12 C13 1.343(9) .
C13 C14 1.434(8) .
C14 N3 1.378(7) .
C14 C15 1.387(8) .
C15 C16 1.362(8) .
C15 C47 1.505(8) .
C16 N4 1.387(7) .
C16 C17 1.438(8) .
C17 C18 1.330(9) .
C18 C19 1.434(8) .
C19 N4 1.382(7) .
C19 C20 1.388(8) .
C20 C61 1.491(7) .
C21 C26 1.407(8) .
C21 C22 1.416(8) .
C22 C23 1.382(9) .
C23 C24 1.387(9) .
C24 C25 1.360(9) .
C25 C26 1.404(9) .
C26 N5 1.423(7) .
C27 C28 1.384(8) .
C27 N5 1.419(7) .
C27 C32 1.432(8) .
C28 C29 1.371(9) .
C29 C30 1.391(10) .
C30 C31 1.365(10) .
C31 C32 1.406(8) .
C33 C38 1.374(10) .
C33 C34 1.399(10) .
C34 C35 1.386(8) .
C35 C36 1.401(10) .
C35 C39 1.529(10) .
C36 C37 1.385(10) .
C37 C38 1.405(8) .
C37 C43 1.538(10) .
C39 C42 1.528(9) .
C39 C41 1.535(10) .
C39 C40 1.541(10) .
C43 C46 1.522(9) .
C43 C44 1.526(11) .
C43 C45 1.557(11) .
C47 C48 1.381(8) .
C47 C52 1.388(8) .
C48 C49 1.389(8) .
C49 C50 1.397(8) .
C49 C53 1.518(8) .
C50 C51 1.381(9) .
C51 C52 1.399(9) .
C51 C57 1.535(10) .
C53 C56 1.535(9) .
C53 C55 1.536(9) .
C53 C54 1.544(9) .
C57 C59 1.500(12) .
C57 C60 1.513(14) .
C57 C58 1.590(16) .
C61 C62 1.391(8) .
C61 C66 1.393(8) .
C62 C63 1.383(8) .
C63 C64 1.402(9) .
C63 C67 1.539(9) .
C64 C65 1.394(9) .
C65 C66 1.393(8) .
C65 C71 1.531(10) .
C67 C68 1.510(10) .
C67 C69 1.532(11) .
C67 C70 1.532(10) .
C71 C74 1.523(11) .
C71 C72 1.526(10) .
C71 C73 1.543(12) .
C75 N6 1.385(7) .
C75 C76 1.413(8) .
C75 C94 1.420(8) .
C76 C77 1.373(8) .
C76 Cl3 1.725(5) .
C77 C78 1.431(8) .
C77 C95 1.451(8) .
C78 N6 1.368(7) .
C78 C79 1.388(7) .
C79 C80 1.373(8) .
C79 N10 1.396(7) .
C80 N7 1.370(7) .
C80 C81 1.424(7) .
C81 C82 1.371(8) .
C81 C101 1.439(8) .
C82 C83 1.431(8) .
C82 Cl4 1.730(5) .
C83 N7 1.386(7) .
C83 C84 1.392(8) .
C84 C85 1.380(8) .
C84 C107 1.504(8) .
C85 N8 1.395(7) .
C85 C86 1.438(9) .
C86 C87 1.338(9) .
C87 C88 1.443(9) .
C88 C89 1.373(9) .
C88 N8 1.386(8) .
C89 C90 1.388(9) .
C89 C121 1.52(2) .
C89 C221 1.544(16) .
C90 N9 1.382(8) .
C90 C91 1.429(9) .
C91 C92 1.343(10) .
C92 C93 1.442(8) .
C93 C94 1.375(9) .
C93 N9 1.385(8) .
C94 C135 1.482(8) .
C95 C96 1.399(8) .
C95 C100 1.411(8) .
C96 C97 1.369(9) .
C97 C98 1.382(10) .
C98 C99 1.371(9) .
C99 C100 1.400(8) .
C100 N10 1.433(8) .
C101 C102 1.401(8) .
C101 C106 1.407(8) .
C102 N10 1.417(7) .
C102 C103 1.419(8) .
C103 C104 1.348(9) .
C104 C105 1.388(10) .
C105 C106 1.369(9) .
C107 C108 1.386(9) .
C107 C112 1.392(9) .
C108 C109 1.392(8) .
C109 C110 1.389(10) .
C109 C113 1.544(9) .
C110 C111 1.391(10) .
C111 C112 1.402(9) .
C111 C117 1.541(10) .
C113 C114 1.510(11) .
C113 C116 1.537(10) .
C113 C115 1.543(11) .
C117 C118 1.518(11) .
C117 C119 1.521(14) .
C117 C120 1.530(14) .
C135 C136 1.376(9) .
C135 C140 1.405(8) .
C136 C137 1.400(10) .
C137 C138 1.391(10) .
C137 C141 1.523(12) .
C138 C139 1.390(10) .
C139 C140 1.388(9) .
C139 C145 1.539(8) .
C141 C143 1.511(13) .
C141 C144 1.539(15) .
C141 C142 1.555(19) .
C145 C148 1.534(9) .
C145 C146 1.543(10) .
C145 C147 1.556(10) .
C149 Cl7 1.739(10) .
C149 Cl5 1.752(9) .
C149 Cl6 1.784(10) .
N1 Ni1 1.951(4) .
N2 Ni1 1.943(4) .
N3 Ni1 1.923(4) .
N4 Ni1 1.922(4) .
N6 Ni2 1.950(5) .
N7 Ni2 1.941(4) .
N8 Ni2 1.918(5) .
N9 Ni2 1.922(4) .
C121 C126 1.37(3) .
C121 C122 1.42(4) .
C122 C123 1.45(5) .
C123 C124 1.36(4) .
C123 C127 1.47(4) .
C124 C125 1.406(18) .
C125 C126 1.408(18) .
C125 C131 1.496(18) .
C127 C129 1.50(3) .
C127 C128 1.52(2) .
C127 C130 1.55(3) .
C233 C236 1.53(2) .
C233 C235 1.54(2) .
C233 C234 1.56(2) .
C233 C223 1.58(2) .
C221 C222 1.38(3) .
C221 C150 1.402(17) .
C222 C223 1.38(4) .
C223 C152 1.39(3) .
C150 C151 1.394(15) .
C151 C152 1.389(16) .
C151 C153 1.536(15) .
C153 C156 1.520(19) .
C153 C155 1.551(17) .
C153 C154 1.567(19) .
Cl11 C158 1.79(2) .
Cl12 C158 1.75(2) .
Cl13 C158 1.70(2) .
Cl13 O3 2.01(2) 7
Cl23 C225 1.72(3) .
Cl24 C225 1.64(3) .
C225 Cl25 1.70(3) .
C226 Cl27 1.750(13) .
C226 Cl28 1.765(13) .
C226 Cl26 1.768(13) .
C132 C131 1.59(2) .
C131 C134 1.54(2) .
C131 C133 1.54(2) .
C228 Cl30 1.69(4) .
C228 Cl29 1.75(4) .
C228 Cl31 1.77(4) .
C227 Cl21 1.62(3) .
C227 Cl22 1.75(3) .
C227 Cl20 1.94(4) .
C230 C232 1.354(17) .
C231 C232 1.47(2) .
O1 C232 1.67(2) .
O2 C239 1.46(2) .
C237 C239 1.46(2) .
C238 C239 1.42(2) .
C157 Cl10 1.810(16) .
C157 Cl9 1.813(17) .
C157 Cl8 1.946(18) .
Cl32 C240 1.91(3) .
Cl33 C240 1.90(3) .
C240 Cl34 1.93(3) .
Cl35 C241 1.79(3) .
Cl36 C241 1.78(2) .
C241 Cl37 1.76(3) .
C242 C243 1.78(2) .
C242 O3 1.81(2) .
C242 C244 1.82(3) .
O3 Cl13 2.01(2) 7
C245 C246 1.71(2) .
C246 C247 1.71(3) .
C246 O4 1.89(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_4
N1 C1 C2 C3 0.2(6) . .
C20 C1 C2 C3 177.4(5) . .
N1 C1 C2 Cl1 -177.6(4) . .
C20 C1 C2 Cl1 -0.3(8) . .
C1 C2 C3 C4 0.0(6) . .
Cl1 C2 C3 C4 177.8(4) . .
C1 C2 C3 C21 170.7(6) . .
Cl1 C2 C3 C21 -11.5(9) . .
C2 C3 C4 N1 -0.3(6) . .
C21 C3 C4 N1 -172.7(5) . .
C2 C3 C4 C5 177.5(5) . .
C21 C3 C4 C5 5.1(8) . .
N1 C4 C5 C6 6.5(8) . .
C3 C4 C5 C6 -170.9(5) . .
N1 C4 C5 N5 -179.6(5) . .
C3 C4 C5 N5 3.0(7) . .
C4 C5 C6 N2 0.5(9) . .
N5 C5 C6 N2 -173.5(5) . .
C4 C5 C6 C7 173.2(5) . .
N5 C5 C6 C7 -0.8(8) . .
N2 C6 C7 C8 4.7(7) . .
C5 C6 C7 C8 -168.9(5) . .
N2 C6 C7 C32 -170.1(5) . .
C5 C6 C7 C32 16.3(8) . .
C6 C7 C8 C9 -4.3(7) . .
C32 C7 C8 C9 169.4(7) . .
C6 C7 C8 Cl2 178.9(5) . .
C32 C7 C8 Cl2 -7.5(12) . .
C7 C8 C9 N2 2.6(8) . .
Cl2 C8 C9 N2 179.4(5) . .
C7 C8 C9 C10 -171.9(6) . .
Cl2 C8 C9 C10 4.9(11) . .
N2 C9 C10 C11 -12.1(10) . .
C8 C9 C10 C11 161.7(7) . .
N2 C9 C10 C33 176.8(6) . .
C8 C9 C10 C33 -9.4(11) . .
C9 C10 C11 N3 8.2(11) . .
C33 C10 C11 N3 179.7(6) . .
C9 C10 C11 C12 -166.1(6) . .
C33 C10 C11 C12 5.4(10) . .
C10 C11 C12 C13 171.0(7) . .
N3 C11 C12 C13 -4.2(8) . .
C11 C12 C13 C14 4.3(8) . .
C12 C13 C14 N3 -3.1(8) . .
C12 C13 C14 C15 172.7(6) . .
N3 C14 C15 C16 6.2(9) . .
C13 C14 C15 C16 -169.0(6) . .
N3 C14 C15 C47 -179.8(5) . .
C13 C14 C15 C47 4.9(9) . .
C14 C15 C16 N4 -4.8(9) . .
C47 C15 C16 N4 -178.8(5) . .
C14 C15 C16 C17 163.1(6) . .
C47 C15 C16 C17 -10.9(9) . .
C15 C16 C17 C18 -167.2(6) . .
N4 C16 C17 C18 2.4(7) . .
C16 C17 C18 C19 -3.2(7) . .
C17 C18 C19 N4 3.0(7) . .
C17 C18 C19 C20 -173.5(5) . .
N4 C19 C20 C1 -8.4(9) . .
C18 C19 C20 C1 167.5(5) . .
N4 C19 C20 C61 170.8(5) . .
C18 C19 C20 C61 -13.3(8) . .
N1 C1 C20 C19 11.2(8) . .
C2 C1 C20 C19 -165.7(5) . .
N1 C1 C20 C61 -168.0(5) . .
C2 C1 C20 C61 15.1(8) . .
C2 C3 C21 C26 -169.9(6) . .
C4 C3 C21 C26 -0.3(7) . .
C2 C3 C21 C22 0.5(10) . .
C4 C3 C21 C22 170.1(5) . .
C26 C21 C22 C23 3.0(8) . .
C3 C21 C22 C23 -167.4(5) . .
C21 C22 C23 C24 3.3(9) . .
C22 C23 C24 C25 -4.3(9) . .
C23 C24 C25 C26 -1.3(9) . .
C24 C25 C26 C21 7.7(8) . .
C24 C25 C26 N5 -177.6(5) . .
C22 C21 C26 C25 -8.4(8) . .
C3 C21 C26 C25 162.5(5) . .
C22 C21 C26 N5 176.8(5) . .
C3 C21 C26 N5 -12.3(7) . .
N5 C27 C28 C29 -176.9(5) . .
C32 C27 C28 C29 5.6(9) . .
C27 C28 C29 C30 -2.6(10) . .
C28 C29 C30 C31 -1.5(10) . .
C29 C30 C31 C32 2.5(10) . .
C30 C31 C32 C27 0.5(9) . .
C30 C31 C32 C7 -173.0(6) . .
C28 C27 C32 C31 -4.5(9) . .
N5 C27 C32 C31 177.9(5) . .
C28 C27 C32 C7 169.5(5) . .
N5 C27 C32 C7 -8.1(8) . .
C8 C7 C32 C31 -10.8(12) . .
C6 C7 C32 C31 162.1(6) . .
C8 C7 C32 C27 175.6(7) . .
C6 C7 C32 C27 -11.5(8) . .
C11 C10 C33 C38 98.6(8) . .
C9 C10 C33 C38 -89.8(8) . .
C11 C10 C33 C34 -82.0(8) . .
C9 C10 C33 C34 89.6(8) . .
C38 C33 C34 C35 2.7(10) . .
C10 C33 C34 C35 -176.7(6) . .
C33 C34 C35 C36 -1.8(9) . .
C33 C34 C35 C39 173.1(6) . .
C34 C35 C36 C37 -0.1(9) . .
C39 C35 C36 C37 -174.8(6) . .
C35 C36 C37 C38 1.0(10) . .
C35 C36 C37 C43 -177.7(6) . .
C34 C33 C38 C37 -1.7(10) . .
C10 C33 C38 C37 177.7(6) . .
C36 C37 C38 C33 -0.1(9) . .
C43 C37 C38 C33 178.7(6) . .
C34 C35 C39 C42 160.2(6) . .
C36 C35 C39 C42 -25.3(9) . .
C34 C35 C39 C41 -79.9(7) . .
C36 C35 C39 C41 94.6(7) . .
C34 C35 C39 C40 37.5(8) . .
C36 C35 C39 C40 -148.0(6) . .
C36 C37 C43 C46 -8.3(9) . .
C38 C37 C43 C46 172.9(7) . .
C36 C37 C43 C44 -130.5(7) . .
C38 C37 C43 C44 50.8(8) . .
C36 C37 C43 C45 110.8(8) . .
C38 C37 C43 C45 -67.9(8) . .
C16 C15 C47 C48 -79.1(7) . .
C14 C15 C47 C48 106.7(6) . .
C16 C15 C47 C52 100.1(7) . .
C14 C15 C47 C52 -74.1(7) . .
C52 C47 C48 C49 -0.3(8) . .
C15 C47 C48 C49 178.9(5) . .
C47 C48 C49 C50 0.7(8) . .
C47 C48 C49 C53 178.7(5) . .
C48 C49 C50 C51 -1.1(9) . .
C53 C49 C50 C51 -179.0(6) . .
C49 C50 C51 C52 1.0(10) . .
C49 C50 C51 C57 178.8(8) . .
C48 C47 C52 C51 0.2(9) . .
C15 C47 C52 C51 -179.1(6) . .
C50 C51 C52 C47 -0.5(10) . .
C57 C51 C52 C47 -178.4(7) . .
C48 C49 C53 C56 -176.3(5) . .
C50 C49 C53 C56 1.6(8) . .
C48 C49 C53 C55 -56.6(7) . .
C50 C49 C53 C55 121.3(6) . .
C48 C49 C53 C54 62.7(7) . .
C50 C49 C53 C54 -119.4(6) . .
C50 C51 C57 C59 0.5(14) . .
C52 C51 C57 C59 178.2(9) . .
C50 C51 C57 C60 125.1(9) . .
C52 C51 C57 C60 -57.1(12) . .
C50 C51 C57 C58 -117.3(9) . .
C52 C51 C57 C58 60.5(10) . .
C19 C20 C61 C62 70.5(7) . .
C1 C20 C61 C62 -110.3(6) . .
C19 C20 C61 C66 -109.2(6) . .
C1 C20 C61 C66 70.0(7) . .
C66 C61 C62 C63 0.2(9) . .
C20 C61 C62 C63 -179.5(5) . .
C61 C62 C63 C64 -1.1(9) . .
C61 C62 C63 C67 177.3(6) . .
C62 C63 C64 C65 0.8(9) . .
C67 C63 C64 C65 -177.5(6) . .
C63 C64 C65 C66 0.3(9) . .
C63 C64 C65 C71 -175.8(6) . .
C64 C65 C66 C61 -1.1(9) . .
C71 C65 C66 C61 174.9(6) . .
C62 C61 C66 C65 0.9(9) . .
C20 C61 C66 C65 -179.4(5) . .
C62 C63 C67 C68 50.9(8) . .
C64 C63 C67 C68 -130.8(7) . .
C62 C63 C67 C69 -68.9(8) . .
C64 C63 C67 C69 109.5(7) . .
C62 C63 C67 C70 172.4(6) . .
C64 C63 C67 C70 -9.3(9) . .
C66 C65 C71 C74 148.9(7) . .
C64 C65 C71 C74 -35.2(10) . .
C66 C65 C71 C72 28.7(10) . .
C64 C65 C71 C72 -155.4(7) . .
C66 C65 C71 C73 -90.9(8) . .
C64 C65 C71 C73 85.1(8) . .
N6 C75 C76 C77 -1.5(6) . .
C94 C75 C76 C77 173.5(5) . .
N6 C75 C76 Cl3 179.8(4) . .
C94 C75 C76 Cl3 -5.2(9) . .
C75 C76 C77 C78 1.5(6) . .
Cl3 C76 C77 C78 -179.8(4) . .
C75 C76 C77 C95 172.1(6) . .
Cl3 C76 C77 C95 -9.2(10) . .
C76 C77 C78 N6 -1.1(6) . .
C95 C77 C78 N6 -173.5(5) . .
C76 C77 C78 C79 175.4(5) . .
C95 C77 C78 C79 2.9(8) . .
N6 C78 C79 C80 5.4(8) . .
C77 C78 C79 C80 -170.5(5) . .
N6 C78 C79 N10 179.6(5) . .
C77 C78 C79 N10 3.7(8) . .
C78 C79 C80 N7 2.1(9) . .
N10 C79 C80 N7 -172.0(5) . .
C78 C79 C80 C81 172.4(5) . .
N10 C79 C80 C81 -1.8(8) . .
N7 C80 C81 C82 3.9(6) . .
C79 C80 C81 C82 -167.6(5) . .
N7 C80 C81 C101 -172.3(5) . .
C79 C80 C81 C101 16.1(8) . .
C80 C81 C82 C83 -2.6(6) . .
C101 C81 C82 C83 172.6(6) . .
C80 C81 C82 Cl4 -179.5(4) . .
C101 C81 C82 Cl4 -4.3(10) . .
C81 C82 C83 N7 0.6(6) . .
Cl4 C82 C83 N7 177.3(4) . .
C81 C82 C83 C84 -173.0(5) . .
Cl4 C82 C83 C84 3.7(9) . .
N7 C83 C84 C85 -13.7(9) . .
C82 C83 C84 C85 159.0(6) . .
N7 C83 C84 C107 171.1(5) . .
C82 C83 C84 C107 -16.3(9) . .
C83 C84 C85 N8 5.5(9) . .
C107 C84 C85 N8 -179.1(5) . .
C83 C84 C85 C86 -167.4(6) . .
C107 C84 C85 C86 8.0(9) . .
C84 C85 C86 C87 170.7(6) . .
N8 C85 C86 C87 -3.2(7) . .
C85 C86 C87 C88 3.3(7) . .
C86 C87 C88 C89 171.9(6) . .
C86 C87 C88 N8 -2.5(8) . .
N8 C88 C89 C90 10.5(10) . .
C87 C88 C89 C90 -163.1(6) . .
N8 C88 C89 C121 172.3(12) . .
C87 C88 C89 C121 -1.3(15) . .
N8 C88 C89 C221 -173.9(8) . .
C87 C88 C89 C221 12.6(10) . .
C88 C89 C90 N9 -5.9(10) . .
C121 C89 C90 N9 -171.2(10) . .
C221 C89 C90 N9 179.2(8) . .
C88 C89 C90 C91 163.3(6) . .
C121 C89 C90 C91 -2.0(12) . .
C221 C89 C90 C91 -11.6(12) . .
N9 C90 C91 C92 4.2(7) . .
C89 C90 C91 C92 -166.4(6) . .
C90 C91 C92 C93 -3.8(7) . .
C91 C92 C93 C94 -173.6(6) . .
C91 C92 C93 N9 2.3(7) . .
N9 C93 C94 C75 -9.3(9) . .
C92 C93 C94 C75 165.8(5) . .
N9 C93 C94 C135 170.1(5) . .
C92 C93 C94 C135 -14.8(8) . .
N6 C75 C94 C93 10.5(8) . .
C76 C75 C94 C93 -163.9(5) . .
N6 C75 C94 C135 -169.0(5) . .
C76 C75 C94 C135 16.6(9) . .
C76 C77 C95 C96 5.9(10) . .
C78 C77 C95 C96 175.4(5) . .
C76 C77 C95 C100 -167.7(6) . .
C78 C77 C95 C100 1.9(8) . .
C100 C95 C96 C97 7.0(9) . .
C77 C95 C96 C97 -166.5(6) . .
C95 C96 C97 C98 1.7(9) . .
C96 C97 C98 C99 -4.6(9) . .
C97 C98 C99 C100 -1.5(9) . .
C98 C99 C100 C95 10.2(9) . .
C98 C99 C100 N10 -175.7(5) . .
C96 C95 C100 C99 -12.7(8) . .
C77 C95 C100 C99 161.3(5) . .
C96 C95 C100 N10 173.1(5) . .
C77 C95 C100 N10 -13.0(8) . .
C82 C81 C101 C102 173.3(6) . .
C80 C81 C101 C102 -12.0(8) . .
C82 C81 C101 C106 -11.4(11) . .
C80 C81 C101 C106 163.3(5) . .
C106 C101 C102 N10 178.7(5) . .
C81 C101 C102 N10 -5.7(8) . .
C106 C101 C102 C103 -5.0(8) . .
C81 C101 C102 C103 170.6(5) . .
C101 C102 C103 C104 6.9(9) . .
N10 C102 C103 C104 -176.9(6) . .
C102 C103 C104 C105 -3.9(10) . .
C103 C104 C105 C106 -0.8(10) . .
C104 C105 C106 C101 2.6(10) . .
C102 C101 C106 C105 0.5(9) . .
C81 C101 C106 C105 -174.8(6) . .
C85 C84 C107 C108 -70.0(8) . .
C83 C84 C107 C108 105.4(7) . .
C85 C84 C107 C112 111.9(7) . .
C83 C84 C107 C112 -72.6(8) . .
C112 C107 C108 C109 3.3(9) . .
C84 C107 C108 C109 -174.8(6) . .
C107 C108 C109 C110 -1.5(9) . .
C107 C108 C109 C113 173.4(6) . .
C108 C109 C110 C111 -0.6(10) . .
C113 C109 C110 C111 -175.5(6) . .
C109 C110 C111 C112 1.0(10) . .
C109 C110 C111 C117 179.9(7) . .
C108 C107 C112 C111 -2.9(10) . .
C84 C107 C112 C111 175.2(6) . .
C110 C111 C112 C107 0.8(10) . .
C117 C111 C112 C107 -178.1(6) . .
C110 C109 C113 C114 -163.5(6) . .
C108 C109 C113 C114 21.8(9) . .
C110 C109 C113 C116 -41.0(9) . .
C108 C109 C113 C116 144.3(7) . .
C110 C109 C113 C115 76.6(8) . .
C108 C109 C113 C115 -98.1(8) . .
C110 C111 C117 C118 -50.5(11) . .
C112 C111 C117 C118 128.4(8) . .
C110 C111 C117 C119 67.5(10) . .
C112 C111 C117 C119 -113.6(10) . .
C110 C111 C117 C120 -171.8(8) . .
C112 C111 C117 C120 7.1(11) . .
C93 C94 C135 C136 -107.6(7) . .
C75 C94 C135 C136 71.9(8) . .
C93 C94 C135 C140 72.0(8) . .
C75 C94 C135 C140 -108.5(7) . .
C140 C135 C136 C137 2.1(11) . .
C94 C135 C136 C137 -178.3(7) . .
C135 C136 C137 C138 -0.8(13) . .
C135 C136 C137 C141 176.1(9) . .
C136 C137 C138 C139 0.1(13) . .
C141 C137 C138 C139 -176.9(9) . .
C137 C138 C139 C140 -0.7(12) . .
C137 C138 C139 C145 -176.9(8) . .
C138 C139 C140 C135 2.0(10) . .
C145 C139 C140 C135 178.4(6) . .
C136 C135 C140 C139 -2.7(10) . .
C94 C135 C140 C139 177.7(6) . .
C138 C137 C141 C143 -160.1(10) . .
C136 C137 C141 C143 23.1(15) . .
C138 C137 C141 C144 -38.5(15) . .
C136 C137 C141 C144 144.7(11) . .
C138 C137 C141 C142 79.3(11) . .
C136 C137 C141 C142 -97.5(11) . .
C138 C139 C145 C148 -136.9(7) . .
C140 C139 C145 C148 46.9(9) . .
C138 C139 C145 C146 102.6(8) . .
C140 C139 C145 C146 -73.5(8) . .
C138 C139 C145 C147 -16.2(9) . .
C140 C139 C145 C147 167.6(6) . .
C5 C4 N1 C1 -177.3(5) . .
C3 C4 N1 C1 0.3(6) . .
C5 C4 N1 Ni1 1.9(8) . .
C3 C4 N1 Ni1 179.5(3) . .
C20 C1 N1 C4 -177.7(5) . .
C2 C1 N1 C4 -0.3(5) . .
C20 C1 N1 Ni1 3.2(7) . .
C2 C1 N1 Ni1 -179.5(4) . .
C5 C6 N2 C9 170.1(5) . .
C7 C6 N2 C9 -3.1(6) . .
C5 C6 N2 Ni1 -15.3(8) . .
C7 C6 N2 Ni1 171.6(4) . .
C10 C9 N2 C6 175.1(6) . .
C8 C9 N2 C6 0.3(6) . .
C10 C9 N2 Ni1 0.7(9) . .
C8 C9 N2 Ni1 -174.1(4) . .
C15 C14 N3 C11 -175.3(6) . .
C13 C14 N3 C11 0.5(6) . .
C15 C14 N3 Ni1 4.5(8) . .
C13 C14 N3 Ni1 -179.8(4) . .
C10 C11 N3 C14 -172.8(6) . .
C12 C11 N3 C14 2.2(7) . .
C10 C11 N3 Ni1 7.4(9) . .
C12 C11 N3 Ni1 -177.6(4) . .
C20 C19 N4 C16 174.9(5) . .
C18 C19 N4 C16 -1.5(6) . .
C20 C19 N4 Ni1 -9.0(8) . .
C18 C19 N4 Ni1 174.6(4) . .
C15 C16 N4 C19 168.9(5) . .
C17 C16 N4 C19 -0.5(6) . .
C15 C16 N4 Ni1 -7.2(8) . .
C17 C16 N4 Ni1 -176.6(4) . .
C4 C5 N5 C27 166.7(5) . .
C6 C5 N5 C27 -19.2(7) . .
C4 C5 N5 C26 -15.7(7) . .
C6 C5 N5 C26 158.4(5) . .
C28 C27 N5 C5 -153.7(5) . .
C32 C27 N5 C5 23.7(7) . .
C28 C27 N5 C26 28.7(8) . .
C32 C27 N5 C26 -153.8(5) . .
C25 C26 N5 C5 -154.1(5) . .
C21 C26 N5 C5 20.6(7) . .
C25 C26 N5 C27 23.5(7) . .
C21 C26 N5 C27 -161.9(5) . .
C79 C78 N6 C75 -176.0(5) . .
C77 C78 N6 C75 0.2(6) . .
C79 C78 N6 Ni2 4.2(8) . .
C77 C78 N6 Ni2 -179.6(4) . .
C76 C75 N6 C78 0.8(6) . .
C94 C75 N6 C78 -174.5(5) . .
C76 C75 N6 Ni2 -179.5(4) . .
C94 C75 N6 Ni2 5.3(8) . .
C79 C80 N7 C83 167.3(5) . .
C81 C80 N7 C83 -3.6(6) . .
C79 C80 N7 Ni2 -18.4(8) . .
C81 C80 N7 Ni2 170.7(4) . .
C84 C83 N7 C80 175.7(5) . .
C82 C83 N7 C80 1.8(6) . .
C84 C83 N7 Ni2 1.7(8) . .
C82 C83 N7 Ni2 -172.2(4) . .
C89 C88 N8 C85 -173.8(6) . .
C87 C88 N8 C85 0.5(7) . .
C89 C88 N8 Ni2 -0.6(9) . .
C87 C88 N8 Ni2 173.7(4) . .
C84 C85 N8 C88 -172.2(6) . .
C86 C85 N8 C88 1.6(6) . .
C84 C85 N8 Ni2 14.5(8) . .
C86 C85 N8 Ni2 -171.7(4) . .
C89 C90 N9 C93 167.7(6) . .
C91 C90 N9 C93 -2.7(6) . .
C89 C90 N9 Ni2 -8.4(8) . .
C91 C90 N9 Ni2 -178.8(4) . .
C94 C93 N9 C90 176.0(6) . .
C92 C93 N9 C90 0.3(6) . .
C94 C93 N9 Ni2 -7.8(8) . .
C92 C93 N9 Ni2 176.5(4) . .
C80 C79 N10 C102 -16.3(7) . .
C78 C79 N10 C102 169.4(5) . .
C80 C79 N10 C100 159.2(5) . .
C78 C79 N10 C100 -15.1(7) . .
C101 C102 N10 C79 20.2(7) . .
C103 C102 N10 C79 -156.0(5) . .
C101 C102 N10 C100 -155.4(5) . .
C103 C102 N10 C100 28.5(8) . .
C99 C100 N10 C79 -153.9(5) . .
C95 C100 N10 C79 20.1(7) . .
C99 C100 N10 C102 21.6(8) . .
C95 C100 N10 C102 -164.4(5) . .
C88 C89 C121 C126 113.6(14) . .
C90 C89 C121 C126 -82.5(14) . .
C88 C89 C121 C122 -53(3) . .
C90 C89 C121 C122 111(2) . .
C126 C121 C122 C123 8(4) . .
C89 C121 C122 C123 174(2) . .
C121 C122 C123 C124 -7(5) . .
C121 C122 C123 C127 175(2) . .
C122 C123 C124 C125 5(4) . .
C127 C123 C124 C125 -177.7(19) . .
C123 C124 C125 C126 -3(2) . .
C123 C124 C125 C131 -179.5(19) . .
C122 C121 C126 C125 -5(3) . .
C89 C121 C126 C125 -171.9(12) . .
C124 C125 C126 C121 2(2) . .
C131 C125 C126 C121 179.4(14) . .
C124 C123 C127 C129 -124(3) . .
C122 C123 C127 C129 53(3) . .
C124 C123 C127 C128 119(3) . .
C122 C123 C127 C128 -64(3) . .
C124 C123 C127 C130 -1(3) . .
C122 C123 C127 C130 177(3) . .
C88 C89 C221 C222 -108.8(13) . .
C90 C89 C221 C222 66.6(16) . .
C88 C89 C221 C150 65.8(13) . .
C90 C89 C221 C150 -118.9(11) . .
C150 C221 C222 C223 -1(3) . .
C89 C221 C222 C223 173.3(17) . .
C221 C222 C223 C152 1(3) . .
C221 C222 C223 C233 -176.9(17) . .
C236 C233 C223 C222 -13(3) . .
C235 C233 C223 C222 110(2) . .
C234 C233 C223 C222 -133(2) . .
C236 C233 C223 C152 168.2(18) . .
C235 C233 C223 C152 -69(2) . .
C234 C233 C223 C152 48(2) . .
C222 C221 C150 C151 -0.7(19) . .
C89 C221 C150 C151 -175.0(9) . .
C221 C150 C151 C152 2.6(16) . .
C221 C150 C151 C153 177.1(10) . .
C150 C151 C152 C223 -2(2) . .
C153 C151 C152 C223 -176.8(16) . .
C222 C223 C152 C151 0(3) . .
C233 C223 C152 C151 178.8(15) . .
C152 C151 C153 C156 -11.0(16) . .
C150 C151 C153 C156 174.8(11) . .
C152 C151 C153 C155 -132.2(12) . .
C150 C151 C153 C155 53.6(14) . .
C152 C151 C153 C154 111.1(13) . .
C150 C151 C153 C154 -63.1(14) . .
O3 Cl13 C158 Cl12 -145(2) 7 .
O3 Cl13 C158 Cl11 -33(4) 7 .
C124 C125 C131 C134 -119.5(16) . .
C126 C125 C131 C134 63.6(18) . .
C124 C125 C131 C133 6(2) . .
C126 C125 C131 C133 -170.4(14) . .
C124 C125 C131 C132 121.4(15) . .
C126 C125 C131 C132 -55.5(18) . .
C243 C242 O3 Cl13 -122(3) . 7
C244 C242 O3 Cl13 -24(4) . 7
