#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:21:53 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132531.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_4132531
loop_
_publ_author_name
'Nagai, Tomohiro'
'Takiguchi, Asahi'
'Ueda, Masayuki'
'Oda, Kazuma'
'Hiroto, Satoru'
'Shinokubo, Hiroshi'
_publ_section_title
;
 X-Shaped Cyclobutane-Linked Tetraporphyrins through a Thermal [2+2]
 Cycloaddition of Etheno-Fused Diporphyrins.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8392
_journal_page_last               8395
_journal_paper_doi               10.1021/jacs.8b04673
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C661.53 H697.2 Cl25.75 N36.45 Ni8'
_chemical_formula_weight         10540.76
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.7724(8)
_cell_length_b                   36.8812(9)
_cell_length_c                   30.7405(7)
_cell_measurement_reflns_used    36841
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      1.7230
_cell_volume                     29016.7(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            121777
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.571
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11166
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         25561
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1286P)²+113.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21309
_reflns_number_total             25561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04673_si_002.cif
_cod_data_source_block           nagai_170822_Ni_condens_1_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C661.53 H697.20 Cl25.75 N36.45 Ni8'
_cod_database_code               4132531
_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   0.934
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014-3
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 0.50240(14) 0.76909(10) 0.30885(11) 0.0278(8) Uani 1 1 d . . . . .
C2 C 0.45783(14) 0.74629(9) 0.30085(11) 0.0271(7) Uani 1 1 d . . . . .
C3 C 0.41920(15) 0.76287(10) 0.31962(12) 0.0306(8) Uani 1 1 d . . . . .
H3 H 0.3855 0.7543 0.3210 0.037 Uiso 1 1 calc R U . . .
C4 C 0.44164(14) 0.79712(10) 0.33738(12) 0.0305(8) Uani 1 1 d . . . . .
C5 C 0.41549(15) 0.82428(11) 0.35725(13) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.43984(16) 0.85724(11) 0.36892(13) 0.0361(9) Uani 1 1 d . . . . .
C7 C 0.41241(17) 0.88869(11) 0.38210(15) 0.0425(10) Uani 1 1 d . . . . .
H7 H 0.3774 0.8897 0.3867 0.051 Uiso 1 1 calc R U . . .
C8 C 0.44653(17) 0.91625(11) 0.38653(15) 0.0426(10) Uani 1 1 d . . . . .
H8 H 0.4394 0.9400 0.3941 0.051 Uiso 1 1 calc R U . . .
C9 C 0.49626(16) 0.90239(10) 0.37737(13) 0.0354(9) Uani 1 1 d . . . . .
C10 C 0.54270(16) 0.92227(10) 0.38306(12) 0.0327(8) Uani 1 1 d . . . . .
C11 C 0.59135(16) 0.90662(10) 0.37953(12) 0.0323(8) Uani 1 1 d . . . . .
C12 C 0.64031(16) 0.92463(10) 0.39027(12) 0.0332(8) Uani 1 1 d . . . . .
H12 H 0.6450 0.9488 0.3985 0.040 Uiso 1 1 calc R U . . .
C13 C 0.67823(16) 0.90037(10) 0.38638(12) 0.0347(9) Uani 1 1 d . . . . .
H13 H 0.7140 0.9043 0.3924 0.042 Uiso 1 1 calc R U . . .
C14 C 0.65348(15) 0.86723(10) 0.37120(12) 0.0303(8) Uani 1 1 d . . . . .
C15 C 0.68080(15) 0.83671(10) 0.35896(12) 0.0315(8) Uani 1 1 d . . . . .
C16 C 0.65520(14) 0.80741(10) 0.33768(12) 0.0300(8) Uani 1 1 d . . . . .
C17 C 0.68194(15) 0.77821(10) 0.31844(13) 0.0328(8) Uani 1 1 d . . . . .
H17 H 0.7179 0.7754 0.3194 0.039 Uiso 1 1 calc R U . . .
C18 C 0.64503(14) 0.75577(10) 0.29879(12) 0.0300(8) Uani 1 1 d . . . . .
H18 H 0.6506 0.7348 0.2831 0.036 Uiso 1 1 calc R U . . .
C19 C 0.59562(14) 0.77039(9) 0.30669(12) 0.0277(7) Uani 1 1 d . . . . .
C20 C 0.54756(14) 0.75426(9) 0.29592(11) 0.0275(8) Uani 1 1 d . . . . .
C21 C 0.51307(14) 0.66173(9) 0.30858(11) 0.0260(7) Uani 1 1 d . . . . .
C22 C 0.55566(14) 0.68477(9) 0.30155(11) 0.0244(7) Uani 1 1 d . . . . .
C23 C 0.59925(14) 0.66845(9) 0.32132(11) 0.0261(7) Uani 1 1 d . . . . .
H23 H 0.6332 0.6773 0.3235 0.031 Uiso 1 1 calc R U . . .
C24 C 0.58224(13) 0.63427(9) 0.33851(11) 0.0253(7) Uani 1 1 d . . . . .
C25 C 0.61400(13) 0.60837(9) 0.36027(11) 0.0255(7) Uani 1 1 d . . . . .
C26 C 0.59382(14) 0.57489(10) 0.37111(11) 0.0273(7) Uani 1 1 d . . . . .
C27 C 0.62637(14) 0.54495(10) 0.38678(12) 0.0306(8) Uani 1 1 d . . . . .
H27 H 0.6625 0.5453 0.3932 0.037 Uiso 1 1 calc R U . . .
C28 C 0.59486(15) 0.51626(10) 0.39057(12) 0.0310(8) Uani 1 1 d . . . . .
H28 H 0.6053 0.4930 0.3994 0.037 Uiso 1 1 calc R U . . .
C29 C 0.54225(14) 0.52836(9) 0.37838(11) 0.0272(7) Uani 1 1 d . . . . .
C30 C 0.49814(15) 0.50733(10) 0.38268(11) 0.0283(8) Uani 1 1 d . . . . .
C31 C 0.44764(15) 0.52108(10) 0.37463(12) 0.0295(8) Uani 1 1 d . . . . .
C32 C 0.40204(15) 0.50091(11) 0.38255(13) 0.0352(9) Uani 1 1 d . . . . .
H32 H 0.4013 0.4773 0.3932 0.042 Uiso 1 1 calc R U . . .
C33 C 0.36059(15) 0.52253(11) 0.37173(13) 0.0381(9) Uani 1 1 d . . . . .
H33 H 0.3259 0.5169 0.3743 0.046 Uiso 1 1 calc R U . . .
C34 C 0.37957(14) 0.55620(11) 0.35536(12) 0.0318(8) Uani 1 1 d . . . . .
C35 C 0.34750(14) 0.58396(11) 0.33742(13) 0.0328(8) Uani 1 1 d . . . . .
C36 C 0.36695(14) 0.61523(10) 0.32007(12) 0.0302(8) Uani 1 1 d . . . . .
C37 C 0.33521(15) 0.64321(11) 0.29802(12) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.2989 0.6432 0.2927 0.040 Uiso 1 1 calc R U . . .
C38 C 0.36743(14) 0.66947(10) 0.28631(12) 0.0302(8) Uani 1 1 d . . . . .
H38 H 0.3576 0.6910 0.2719 0.036 Uiso 1 1 calc R U . . .
C39 C 0.41966(14) 0.65765(9) 0.30053(11) 0.0256(7) Uani 1 1 d . . . . .
C40 C 0.46493(14) 0.67615(9) 0.29475(11) 0.0246(7) Uani 1 1 d . . . . .
C41 C 0.47243(13) 0.71360(9) 0.27591(11) 0.0253(7) Uani 1 1 d . . . . .
C42 C 0.53441(13) 0.71718(9) 0.27657(11) 0.0253(7) Uani 1 1 d . . . . .
C43 C 0.35969(15) 0.81850(11) 0.36479(13) 0.0348(9) Uani 1 1 d . . . . .
C44 C 0.32174(16) 0.80981(11) 0.33010(14) 0.0391(9) Uani 1 1 d . . . . .
H44 H 0.3310 0.8089 0.3018 0.047 Uiso 1 1 calc R U . . .
C45 C 0.27001(16) 0.80248(12) 0.33705(15) 0.0436(10) Uani 1 1 d . . . . .
C46 C 0.25683(18) 0.80520(13) 0.37914(16) 0.0500(11) Uani 1 1 d . . . . .
H46 H 0.2224 0.8009 0.3840 0.060 Uiso 1 1 calc R U . . .
C47 C 0.29376(18) 0.81433(15) 0.41508(16) 0.0543(12) Uani 1 1 d . . . . .
C48 C 0.34491(17) 0.82068(13) 0.40672(14) 0.0449(10) Uani 1 1 d . . . . .
H48 H 0.3700 0.8266 0.4299 0.054 Uiso 1 1 calc R U . . .
C49 C 0.23073(18) 0.79093(15) 0.29832(17) 0.0571(14) Uani 1 1 d . . . . .
C50 C 0.2326(3) 0.81868(18) 0.2601(2) 0.086(2) Uani 1 1 d . . . . .
H50A H 0.2223 0.8422 0.2694 0.128 Uiso 1 1 calc R U . . .
H50B H 0.2091 0.8110 0.2352 0.128 Uiso 1 1 calc R U . . .
H50C H 0.2675 0.8199 0.2521 0.128 Uiso 1 1 calc R U . . .
C51 C 0.1753(2) 0.7901(3) 0.3096(2) 0.116(3) Uani 1 1 d . . . . .
H51A H 0.1720 0.7713 0.3307 0.174 Uiso 1 1 calc R U . . .
H51B H 0.1519 0.7853 0.2836 0.174 Uiso 1 1 calc R U . . .
H51C H 0.1669 0.8130 0.3216 0.174 Uiso 1 1 calc R U . . .
C52 C 0.2472(2) 0.75437(15) 0.28230(19) 0.0631(14) Uani 1 1 d . . . . .
H52A H 0.2812 0.7563 0.2728 0.095 Uiso 1 1 calc R U . . .
H52B H 0.2226 0.7466 0.2582 0.095 Uiso 1 1 calc R U . . .
H52C H 0.2481 0.7370 0.3057 0.095 Uiso 1 1 calc R U . . .
C53 C 0.2791(2) 0.8173(2) 0.46175(19) 0.083(2) Uani 1 1 d . . . . .
C54 C 0.2220(3) 0.8145(4) 0.4636(3) 0.196(7) Uani 1 1 d . . . . .
H54A H 0.2040 0.8303 0.4420 0.293 Uiso 1 1 calc R U . . .
H54B H 0.2142 0.8214 0.4922 0.293 Uiso 1 1 calc R U . . .
H54C H 0.2109 0.7900 0.4577 0.293 Uiso 1 1 calc R U . . .
C55 C 0.2930(4) 0.8553(3) 0.4785(3) 0.142(4) Uani 1 1 d . . . . .
H55A H 0.3300 0.8589 0.4797 0.212 Uiso 1 1 calc R U . . .
H55B H 0.2826 0.8582 0.5073 0.212 Uiso 1 1 calc R U . . .
H55C H 0.2751 0.8728 0.4591 0.212 Uiso 1 1 calc R U . . .
C56 C 0.3117(4) 0.7914(4) 0.4917(3) 0.157(5) Uani 1 1 d . . . . .
H56A H 0.3041 0.7670 0.4824 0.236 Uiso 1 1 calc R U . . .
H56B H 0.3037 0.7946 0.5212 0.236 Uiso 1 1 calc R U . . .
H56C H 0.3481 0.7964 0.4905 0.236 Uiso 1 1 calc R U . . .
C57 C 0.54010(16) 0.96162(10) 0.39600(13) 0.0342(8) Uani 1 1 d . . . . .
C58 C 0.51253(16) 0.98636(11) 0.36807(14) 0.0385(9) Uani 1 1 d . . . . .
H58 H 0.4958 0.9784 0.3413 0.046 Uiso 1 1 calc R U . . .
C59 C 0.50939(16) 1.02266(11) 0.37918(16) 0.0415(10) Uani 1 1 d . . . . .
C60 C 0.53592(17) 1.03390(11) 0.41870(16) 0.0442(11) Uani 1 1 d . . . . .
H60 H 0.5345 1.0583 0.4263 0.053 Uiso 1 1 calc R U . . .
C61 C 0.56469(17) 1.01020(11) 0.44768(14) 0.0390(9) Uani 1 1 d . . . . .
C62 C 0.56566(16) 0.97370(10) 0.43571(13) 0.0359(9) Uani 1 1 d . . . . .
H62 H 0.5837 0.9572 0.4547 0.043 Uiso 1 1 calc R U . . .
C63 C 0.47597(19) 1.04941(13) 0.3493(2) 0.0560(13) Uani 1 1 d . . . . .
C64 C 0.4217(3) 1.0482(3) 0.3598(3) 0.118(3) Uani 1 1 d . . . . .
H64A H 0.4107 1.0234 0.3612 0.178 Uiso 1 1 calc R U . . .
H64B H 0.3994 1.0607 0.3375 0.178 Uiso 1 1 calc R U . . .
H64C H 0.4198 1.0597 0.3876 0.178 Uiso 1 1 calc R U . . .
C65 C 0.4969(5) 1.0866(2) 0.3519(5) 0.231(9) Uani 1 1 d . . . . .
H65A H 0.4970 1.0956 0.3812 0.346 Uiso 1 1 calc R U . . .
H65B H 0.4754 1.1020 0.3319 0.346 Uiso 1 1 calc R U . . .
H65C H 0.5319 1.0866 0.3442 0.346 Uiso 1 1 calc R U . . .
C66 C 0.4716(6) 1.0382(4) 0.3015(3) 0.200(7) Uani 1 1 d . . . . .
H66A H 0.5055 1.0391 0.2915 0.300 Uiso 1 1 calc R U . . .
H66B H 0.4484 1.0545 0.2843 0.300 Uiso 1 1 calc R U . . .
H66C H 0.4581 1.0140 0.2984 0.300 Uiso 1 1 calc R U . . .
C67 C 0.5967(2) 1.02277(13) 0.49013(16) 0.0520(12) Uani 1 1 d . . . . .
C68 C 0.5859(3) 1.06234(15) 0.5014(2) 0.082(2) Uani 1 1 d . . . . .
H68A H 0.5937 1.0778 0.4779 0.123 Uiso 1 1 calc R U . . .
H68B H 0.6075 1.0690 0.5278 0.123 Uiso 1 1 calc R U . . .
H68C H 0.5498 1.0650 0.5057 0.123 Uiso 1 1 calc R U . . .
C69 C 0.5856(2) 0.99907(14) 0.52898(16) 0.0561(13) Uani 1 1 d . . . . .
H69A H 0.5492 1.0006 0.5327 0.084 Uiso 1 1 calc R U . . .
H69B H 0.6062 1.0074 0.5551 0.084 Uiso 1 1 calc R U . . .
H69C H 0.5945 0.9743 0.5234 0.084 Uiso 1 1 calc R U . . .
C70 C 0.6553(2) 1.0192(2) 0.4840(2) 0.083(2) Uani 1 1 d . . . . .
H70A H 0.6639 0.9940 0.4811 0.124 Uiso 1 1 calc R U . . .
H70B H 0.6762 1.0293 0.5090 0.124 Uiso 1 1 calc R U . . .
H70C H 0.6620 1.0320 0.4581 0.124 Uiso 1 1 calc R U . . .
C71 C 0.73899(15) 0.83546(10) 0.36683(13) 0.0351(9) Uani 1 1 d . . . . .
C72 C 0.76943(16) 0.86015(11) 0.34707(15) 0.0414(10) Uani 1 1 d . . . . .
H72 H 0.7535 0.8784 0.3293 0.050 Uiso 1 1 calc R U . . .
C73 C 0.82413(18) 0.85783(12) 0.35370(17) 0.0489(11) Uani 1 1 d . . . . .
C74 C 0.84627(18) 0.82912(12) 0.37957(17) 0.0506(12) Uani 1 1 d . . . . .
H74 H 0.8825 0.8270 0.3835 0.061 Uiso 1 1 calc R U . . .
C75 C 0.81762(17) 0.80411(12) 0.39924(15) 0.0449(11) Uani 1 1 d . . . . .
C76 C 0.76299(16) 0.80793(11) 0.39273(14) 0.0402(10) Uani 1 1 d . . . . .
H76 H 0.7424 0.7916 0.4061 0.048 Uiso 1 1 calc R U . . .
C77 C 0.85887(19) 0.88521(14) 0.33356(19) 0.0589(13) Uani 1 1 d . . . . .
C78 C 0.8283(3) 0.9172(2) 0.3142(3) 0.114(3) Uani 1 1 d . . . . .
H78A H 0.8097 0.9106 0.2865 0.171 Uiso 1 1 calc R U . . .
H78B H 0.8518 0.9368 0.3101 0.171 Uiso 1 1 calc R U . . .
H78C H 0.8039 0.9248 0.3337 0.171 Uiso 1 1 calc R U . . .
C79 C 0.9002(2) 0.89978(17) 0.3700(2) 0.0729(17) Uani 1 1 d . . . . .
H79A H 0.8830 0.9095 0.3935 0.109 Uiso 1 1 calc R U . . .
H79B H 0.9204 0.9185 0.3583 0.109 Uiso 1 1 calc R U . . .
H79C H 0.9229 0.8804 0.3810 0.109 Uiso 1 1 calc R U . . .
C80 C 0.8887(3) 0.86696(19) 0.2992(2) 0.0774(17) Uani 1 1 d . . . . .
H80A H 0.9099 0.8477 0.3127 0.116 Uiso 1 1 calc R U . . .
H80B H 0.9106 0.8845 0.2872 0.116 Uiso 1 1 calc R U . . .
H80C H 0.8642 0.8572 0.2762 0.116 Uiso 1 1 calc R U . . .
C81 C 0.84239(19) 0.77210(13) 0.42612(17) 0.0556(13) Uani 1 1 d . . . . .
C82 C 0.8167(3) 0.76678(18) 0.4692(2) 0.086(2) Uani 1 1 d . . . . .
H82A H 0.8218 0.7882 0.4869 0.130 Uiso 1 1 calc R U . . .
H82B H 0.8325 0.7464 0.4851 0.130 Uiso 1 1 calc R U . . .
H82C H 0.7800 0.7624 0.4620 0.130 Uiso 1 1 calc R U . . .
C83 C 0.8308(3) 0.73744(15) 0.3999(2) 0.0726(16) Uani 1 1 d . . . . .
H83A H 0.7937 0.7347 0.3930 0.109 Uiso 1 1 calc R U . . .
H83B H 0.8446 0.7170 0.4168 0.109 Uiso 1 1 calc R U . . .
H83C H 0.8468 0.7387 0.3732 0.109 Uiso 1 1 calc R U . . .
C84 C 0.8995(3) 0.7764(2) 0.4398(4) 0.125(4) Uani 1 1 d . . . . .
H84A H 0.9172 0.7801 0.4144 0.188 Uiso 1 1 calc R U . . .
H84B H 0.9128 0.7550 0.4550 0.188 Uiso 1 1 calc R U . . .
H84C H 0.9052 0.7970 0.4589 0.188 Uiso 1 1 calc R U . . .
C85 C 0.67091(13) 0.61624(9) 0.37280(12) 0.0262(7) Uani 1 1 d . . . . .
C86 C 0.70399(14) 0.62357(9) 0.34138(12) 0.0265(7) Uani 1 1 d . . . . .
H86 H 0.6910 0.6229 0.3119 0.032 Uiso 1 1 calc R U . . .
C87 C 0.75694(14) 0.63206(9) 0.35357(12) 0.0284(8) Uani 1 1 d . . . . .
C88 C 0.77492(14) 0.63265(9) 0.39772(12) 0.0291(8) Uani 1 1 d . . . . .
H88 H 0.8098 0.6382 0.4062 0.035 Uiso 1 1 calc R U . . .
C89 C 0.74260(15) 0.62518(10) 0.43027(12) 0.0297(8) Uani 1 1 d . . . . .
C90 C 0.69051(14) 0.61703(10) 0.41686(12) 0.0286(8) Uani 1 1 d . . . . .
H90 H 0.6683 0.6120 0.4378 0.034 Uiso 1 1 calc R U . . .
C91 C 0.79150(15) 0.64053(11) 0.31754(13) 0.0329(8) Uani 1 1 d . . . . .
C92 C 0.77086(17) 0.67518(11) 0.29301(14) 0.0392(9) Uani 1 1 d . . . . .
H92A H 0.7353 0.6715 0.2806 0.059 Uiso 1 1 calc R U . . .
H92B H 0.7919 0.6804 0.2700 0.059 Uiso 1 1 calc R U . . .
H92C H 0.7725 0.6952 0.3131 0.059 Uiso 1 1 calc R U . . .
C93 C 0.84873(16) 0.64688(12) 0.33610(14) 0.0418(10) Uani 1 1 d . . . . .
H93A H 0.8508 0.6670 0.3561 0.063 Uiso 1 1 calc R U . . .
H93B H 0.8689 0.6522 0.3126 0.063 Uiso 1 1 calc R U . . .
H93C H 0.8623 0.6255 0.3512 0.063 Uiso 1 1 calc R U . . .
C94 C 0.78987(17) 0.60840(12) 0.28523(14) 0.0404(9) Uani 1 1 d . . . . .
H94A H 0.8015 0.5868 0.3008 0.061 Uiso 1 1 calc R U . . .
H94B H 0.8123 0.6134 0.2632 0.061 Uiso 1 1 calc R U . . .
H94C H 0.7547 0.6050 0.2716 0.061 Uiso 1 1 calc R U . . .
C95 C 0.76494(16) 0.62531(11) 0.47899(13) 0.0366(9) Uani 1 1 d . . . . .
C96 C 0.79322(18) 0.66123(13) 0.49045(15) 0.0479(11) Uani 1 1 d . . . . .
H96A H 0.8215 0.6639 0.4730 0.072 Uiso 1 1 calc R U . . .
H96B H 0.8067 0.6613 0.5209 0.072 Uiso 1 1 calc R U . . .
H96C H 0.7691 0.6810 0.4846 0.072 Uiso 1 1 calc R U . . .
C97 C 0.80270(19) 0.59348(13) 0.48743(15) 0.0491(11) Uani 1 1 d . . . . .
H97A H 0.7841 0.5711 0.4813 0.074 Uiso 1 1 calc R U . . .
H97B H 0.8178 0.5937 0.5175 0.074 Uiso 1 1 calc R U . . .
H97C H 0.8299 0.5955 0.4688 0.074 Uiso 1 1 calc R U . . .
C98 C 0.72183(17) 0.62168(13) 0.50922(13) 0.0429(10) Uani 1 1 d . . . . .
H98A H 0.6965 0.6406 0.5027 0.064 Uiso 1 1 calc R U . . .
H98B H 0.7369 0.6237 0.5392 0.064 Uiso 1 1 calc R U . . .
H98C H 0.7052 0.5985 0.5047 0.064 Uiso 1 1 calc R U . . .
C99 C 0.50656(14) 0.46904(10) 0.39913(12) 0.0282(8) Uani 1 1 d . . . . .
C100 C 0.53203(15) 0.44398(10) 0.37563(12) 0.0321(8) Uani 1 1 d . . . . .
H100 H 0.5428 0.4507 0.3489 0.039 Uiso 1 1 calc R U . . .
C101 C 0.54192(16) 0.40853(10) 0.39134(13) 0.0348(9) Uani 1 1 d . . . . .
C102 C 0.52375(16) 0.39906(11) 0.43067(13) 0.0358(9) Uani 1 1 d . . . . .
H102 H 0.5301 0.3757 0.4415 0.043 Uiso 1 1 calc R U . . .
C103 C 0.49633(15) 0.42327(10) 0.45452(12) 0.0328(8) Uani 1 1 d . . . . .
C104 C 0.48944(15) 0.45866(10) 0.43865(12) 0.0311(8) Uani 1 1 d . . . . .
H104 H 0.4731 0.4756 0.4548 0.037 Uiso 1 1 calc R U . . .
C105 C 0.57224(18) 0.38124(11) 0.36587(14) 0.0416(10) Uani 1 1 d . . . . .
C106 C 0.5472(3) 0.3805(2) 0.3172(3) 0.051(2) Uani 0.591(9) 1 d . . P A 1
H10A H 0.5117 0.3722 0.3158 0.077 Uiso 0.591(9) 1 calc R U P A 1
H10B H 0.5666 0.3643 0.3008 0.077 Uiso 0.591(9) 1 calc R U P A 1
H10C H 0.5478 0.4044 0.3050 0.077 Uiso 0.591(9) 1 calc R U P A 1
C107 C 0.6280(3) 0.3958(2) 0.3677(3) 0.051(2) Uani 0.591(9) 1 d . . P A 1
H10D H 0.6274 0.4195 0.3548 0.077 Uiso 0.591(9) 1 calc R U P A 1
H10E H 0.6484 0.3798 0.3518 0.077 Uiso 0.591(9) 1 calc R U P A 1
H10F H 0.6434 0.3972 0.3977 0.077 Uiso 0.591(9) 1 calc R U P A 1
C108 C 0.5733(4) 0.3435(2) 0.3844(3) 0.061(3) Uani 0.591(9) 1 d . . P A 1
H10G H 0.5893 0.3439 0.4142 0.091 Uiso 0.591(9) 1 calc R U P A 1
H10H H 0.5930 0.3279 0.3674 0.091 Uiso 0.591(9) 1 calc R U P A 1
H10I H 0.5382 0.3345 0.3834 0.091 Uiso 0.591(9) 1 calc R U P A 1
C109 C 0.47631(18) 0.41135(11) 0.49752(13) 0.0408(10) Uani 1 1 d . . . . .
C110 C 0.4348(2) 0.43729(13) 0.51126(16) 0.0523(12) Uani 1 1 d . . . . .
H11A H 0.4494 0.4611 0.5154 0.078 Uiso 1 1 calc R U . . .
H11B H 0.4233 0.4290 0.5381 0.078 Uiso 1 1 calc R U . . .
H11C H 0.4056 0.4380 0.4888 0.078 Uiso 1 1 calc R U . . .
C111 C 0.4516(3) 0.37366(14) 0.49259(18) 0.0647(15) Uani 1 1 d . . . . .
H11D H 0.4244 0.3737 0.4684 0.097 Uiso 1 1 calc R U . . .
H11E H 0.4372 0.3674 0.5190 0.097 Uiso 1 1 calc R U . . .
H11F H 0.4778 0.3562 0.4873 0.097 Uiso 1 1 calc R U . . .
C112 C 0.5230(2) 0.4108(2) 0.53407(16) 0.081(2) Uani 1 1 d . . . . .
H11G H 0.5498 0.3951 0.5256 0.122 Uiso 1 1 calc R U . . .
H11H H 0.5115 0.4022 0.5608 0.122 Uiso 1 1 calc R U . . .
H11I H 0.5367 0.4349 0.5385 0.122 Uiso 1 1 calc R U . . .
C113 C 0.28915(15) 0.58022(12) 0.33583(13) 0.0383(9) Uani 1 1 d . . . . .
C114 C 0.26305(16) 0.54998(12) 0.31663(14) 0.0417(10) Uani 1 1 d . . . . .
H114 H 0.2817 0.5326 0.3030 0.050 Uiso 1 1 calc R U . . .
C115 C 0.20902(16) 0.54543(14) 0.31750(14) 0.0463(11) Uani 1 1 d . . . . .
C116 C 0.18204(17) 0.57329(14) 0.33448(14) 0.0491(12) Uani 1 1 d . . . . .
H116 H 0.1461 0.5708 0.3344 0.059 Uiso 1 1 calc R U . . .
C117 C 0.20583(17) 0.60524(14) 0.35194(14) 0.0467(11) Uani 1 1 d . . . . .
C118 C 0.26053(16) 0.60757(13) 0.35377(14) 0.0416(10) Uani 1 1 d . . . . .
H118 H 0.2779 0.6275 0.3671 0.050 Uiso 1 1 calc R U . . .
C119 C 0.18227(17) 0.51068(15) 0.29905(16) 0.0527(12) Uani 1 1 d . . . . .
C120 C 0.1785(3) 0.5109(2) 0.2500(2) 0.085(2) Uani 1 1 d . . . . .
H12A H 0.1534 0.5287 0.2386 0.128 Uiso 1 1 calc R U . . .
H12B H 0.1676 0.4874 0.2390 0.128 Uiso 1 1 calc R U . . .
H12C H 0.2120 0.5167 0.2411 0.128 Uiso 1 1 calc R U . . .
C121 C 0.1288(2) 0.50511(19) 0.3147(2) 0.0784(18) Uani 1 1 d . . . . .
H12D H 0.1317 0.5079 0.3459 0.118 Uiso 1 1 calc R U . . .
H12E H 0.1164 0.4812 0.3069 0.118 Uiso 1 1 calc R U . . .
H12F H 0.1047 0.5227 0.3010 0.118 Uiso 1 1 calc R U . . .
C122 C 0.2154(2) 0.47722(17) 0.3159(3) 0.088(2) Uani 1 1 d . . . . .
H12G H 0.2474 0.4770 0.3028 0.133 Uiso 1 1 calc R U . . .
H12H H 0.1961 0.4554 0.3081 0.133 Uiso 1 1 calc R U . . .
H12I H 0.2232 0.4786 0.3472 0.133 Uiso 1 1 calc R U . . .
C123 C 0.17270(18) 0.63550(16) 0.36870(16) 0.0566(13) Uani 1 1 d . . . . .
C124 C 0.1438(2) 0.6206(2) 0.40589(19) 0.0754(18) Uani 1 1 d . . . . .
H12J H 0.1223 0.6005 0.3953 0.113 Uiso 1 1 calc R U . . .
H12K H 0.1223 0.6393 0.4160 0.113 Uiso 1 1 calc R U . . .
H12L H 0.1688 0.6127 0.4296 0.113 Uiso 1 1 calc R U . . .
C125 C 0.1326(2) 0.6481(2) 0.3309(2) 0.0805(19) Uani 1 1 d . . . . .
H12M H 0.1504 0.6600 0.3091 0.121 Uiso 1 1 calc R U . . .
H12N H 0.1086 0.6648 0.3419 0.121 Uiso 1 1 calc R U . . .
H12O H 0.1138 0.6275 0.3181 0.121 Uiso 1 1 calc R U . . .
C126 C 0.2056(2) 0.66800(16) 0.38544(19) 0.0657(15) Uani 1 1 d . . . . .
H12P H 0.2305 0.6606 0.4095 0.099 Uiso 1 1 calc R U . . .
H12Q H 0.1833 0.6864 0.3951 0.099 Uiso 1 1 calc R U . . .
H12R H 0.2236 0.6774 0.3623 0.099 Uiso 1 1 calc R U . . .
C127 C 0.6102(3) 0.73018(16) 0.42110(16) 0.0693(14) Uani 1 1 d . U . . .
C128 C 0.5701(3) 0.7048(2) 0.41844(19) 0.0824(17) Uani 1 1 d . U . . .
H128 H 0.5779 0.6807 0.4131 0.099 Uiso 1 1 calc R U . . .
C129 C 0.5191(4) 0.7138(3) 0.4233(3) 0.122(3) Uani 1 1 d . U . . .
H129 H 0.4922 0.6969 0.4209 0.146 Uiso 1 1 calc R U . . .
C130 C 0.5109(5) 0.7517(4) 0.4325(3) 0.146(3) Uani 1 1 d . U . . .
H130 H 0.4775 0.7594 0.4367 0.175 Uiso 1 1 calc R U . . .
C131 C 0.5501(5) 0.7763(3) 0.4353(3) 0.134(3) Uani 1 1 d . U . . .
H131 H 0.5434 0.8005 0.4411 0.161 Uiso 1 1 calc R U . . .
C132 C 0.5995(4) 0.76568(18) 0.4295(2) 0.101(2) Uani 1 1 d . U . . .
H132 H 0.6262 0.7828 0.4312 0.121 Uiso 1 1 calc R U . . .
C133 C 0.29962(18) 0.51727(13) 0.46637(15) 0.0458(10) Uani 1 1 d . . . . .
C134 C 0.27932(18) 0.54922(13) 0.44802(15) 0.0476(11) Uani 1 1 d . . . . .
H134 H 0.2519 0.5487 0.4255 0.057 Uiso 1 1 calc R U . . .
C135 C 0.30021(19) 0.58171(13) 0.46347(15) 0.0480(11) Uani 1 1 d . . . . .
H135 H 0.2867 0.6034 0.4515 0.058 Uiso 1 1 calc R U . . .
C136 C 0.3416(2) 0.58234(14) 0.49709(15) 0.0514(11) Uani 1 1 d . . . . .
H136 H 0.3557 0.6043 0.5074 0.062 Uiso 1 1 calc R U . . .
C137 C 0.3613(2) 0.55041(14) 0.51482(16) 0.0547(12) Uani 1 1 d . . . . .
H137 H 0.3889 0.5509 0.5372 0.066 Uiso 1 1 calc R U . . .
C138 C 0.34043(19) 0.51737(13) 0.49973(15) 0.0501(11) Uani 1 1 d . . . . .
H138 H 0.3537 0.4957 0.5119 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67287(7) 0.71620(5) 0.41381(5) 0.0843(5) Uani 1 1 d . U . . .
Cl2 Cl 0.27486(6) 0.47569(4) 0.44601(5) 0.0657(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4736(2) 0.19419(16) 0.38705(18) 0.069(2) Uani 0.298(10) 1 d . U P B 1
N1 N 0.49374(12) 0.80000(8) 0.33055(10) 0.0292(7) Uani 1 1 d . . . . .
N2 N 0.49195(12) 0.86586(8) 0.36618(10) 0.0325(7) Uani 1 1 d . . . . .
N3 N 0.59963(12) 0.87084(8) 0.36750(10) 0.0300(7) Uani 1 1 d . . . . .
N4 N 0.60146(12) 0.80281(8) 0.32978(10) 0.0289(7) Uani 1 1 d . . . . .
N5 N 0.52807(11) 0.63037(8) 0.32984(9) 0.0250(6) Uani 1 1 d . . . . .
N6 N 0.54165(11) 0.56430(8) 0.36536(9) 0.0267(6) Uani 1 1 d . . . . .
N7 N 0.43376(12) 0.55549(8) 0.35820(10) 0.0291(7) Uani 1 1 d . . . . .
N8 N 0.41980(11) 0.62386(8) 0.32107(10) 0.0265(6) Uani 1 1 d . . . . .
Ni1 Ni 0.54671(2) 0.83507(2) 0.34866(2) 0.02850(14) Uani 1 1 d . . . . .
Ni2 Ni 0.48077(2) 0.59335(2) 0.34399(2) 0.02441(13) Uani 1 1 d . . . . .
C139 C 0.5940(7) 0.3966(4) 0.3272(5) 0.074(5) Uani 0.409(9) 1 d . . P A 2
H13A H 0.5661 0.4061 0.3070 0.111 Uiso 0.409(9) 1 calc R U P A 2
H13B H 0.6120 0.3780 0.3132 0.111 Uiso 0.409(9) 1 calc R U P A 2
H13C H 0.6181 0.4158 0.3366 0.111 Uiso 0.409(9) 1 calc R U P A 2
C140 C 0.6196(5) 0.3663(4) 0.3966(4) 0.063(4) Uani 0.409(9) 1 d . . P A 2
H14A H 0.6456 0.3850 0.4020 0.095 Uiso 0.409(9) 1 calc R U P A 2
H14B H 0.6344 0.3460 0.3830 0.095 Uiso 0.409(9) 1 calc R U P A 2
H14C H 0.6083 0.3589 0.4239 0.095 Uiso 0.409(9) 1 calc R U P A 2
C141 C 0.5355(6) 0.3481(3) 0.3537(5) 0.063(4) Uani 0.409(9) 1 d . . P A 2
H14D H 0.5268 0.3368 0.3800 0.094 Uiso 0.409(9) 1 calc R U P A 2
H14E H 0.5531 0.3309 0.3371 0.094 Uiso 0.409(9) 1 calc R U P A 2
H14F H 0.5042 0.3562 0.3365 0.094 Uiso 0.409(9) 1 calc R U P A 2
C142 C 0.4815(5) 0.1731(3) 0.4366(3) 0.041(3) Uani 0.298(10) 1 d G U P B 1
C143 C 0.5308(4) 0.1671(3) 0.4589(4) 0.064(5) Uani 0.298(10) 1 d G U P B 1
H143 H 0.5602 0.1765 0.4480 0.077 Uiso 0.298(10) 1 calc R U P B 1
C144 C 0.5363(4) 0.1470(4) 0.4974(4) 0.050(4) Uani 0.298(10) 1 d G U P B 1
H144 H 0.5693 0.1429 0.5123 0.060 Uiso 0.298(10) 1 calc R U P B 1
C145 C 0.4924(4) 0.1329(3) 0.5136(3) 0.046(4) Uani 0.298(10) 1 d G U P B 1
H145 H 0.4961 0.1194 0.5394 0.055 Uiso 0.298(10) 1 calc R U P B 1
C146 C 0.4430(4) 0.1389(4) 0.4914(4) 0.053(5) Uani 0.298(10) 1 d G U P B 1
H146 H 0.4137 0.1295 0.5023 0.064 Uiso 0.298(10) 1 calc R U P B 1
C147 C 0.4376(4) 0.1590(3) 0.4529(4) 0.045(4) Uani 0.298(10) 1 d G U P B 1
H147 H 0.4045 0.1631 0.4380 0.055 Uiso 0.298(10) 1 calc R U P B 1
Cl7 Cl 0.0605(3) 0.22028(15) 0.96989(18) 0.117(2) Uani 0.445(7) 1 d . . P C 1
C161 C 0.1228(4) 0.16253(18) 1.0727(3) 0.066(3) Uani 0.445(7) 1 d G . P C 1
H161 H 0.1244 0.1384 1.0815 0.079 Uiso 0.445(7) 1 calc R U P C 1
C162 C 0.1470(4) 0.1892(2) 1.1000(2) 0.074(5) Uani 0.445(7) 1 d G . P C 1
H162 H 0.1647 0.1828 1.1270 0.088 Uiso 0.445(7) 1 calc R U P C 1
C163 C 0.1446(4) 0.2253(2) 1.0869(3) 0.061(4) Uani 0.445(7) 1 d G . P C 1
H163 H 0.1607 0.2431 1.1051 0.073 Uiso 0.445(7) 1 calc R U P C 1
C164 C 0.1180(4) 0.23471(16) 1.0464(3) 0.057(3) Uani 0.445(7) 1 d G . P C 1
H164 H 0.1165 0.2589 1.0377 0.069 Uiso 0.445(7) 1 calc R U P C 1
C165 C 0.0939(4) 0.2081(2) 1.0192(2) 0.065(3) Uani 0.445(7) 1 d G . P C 1
C166 C 0.0963(4) 0.17199(19) 1.0323(3) 0.067(4) Uani 0.445(7) 1 d G . P C 1
H166 H 0.0802 0.1542 1.0140 0.080 Uiso 0.445(7) 1 calc R U P C 1
Cl5 Cl 0.04679(16) 0.04140(11) 0.72270(14) 0.0769(15) Uani 0.417(6) 1 d . . P D
1
C167 C 0.0904(2) 0.01077(16) 0.7516(2) 0.033(2) Uani 0.417(6) 1 d G U P D 1
C168 C 0.0883(2) -0.02683(16) 0.7489(2) 0.055(3) Uani 0.417(6) 1 d G U P D 1
H168 H 0.0592 -0.0381 0.7339 0.066 Uiso 0.417(6) 1 calc R U P D 1
C169 C 0.1296(3) -0.04757(14) 0.7684(2) 0.044(2) Uani 0.417(6) 1 d G U P D 1
H169 H 0.1282 -0.0727 0.7666 0.052 Uiso 0.417(6) 1 calc R U P D 1
C170 C 0.1731(2) -0.0307(2) 0.7908(2) 0.055(3) Uani 0.417(6) 1 d G U P D 1
H170 H 0.2007 -0.0446 0.8039 0.066 Uiso 0.417(6) 1 calc R U P D 1
C171 C 0.1752(2) 0.0069(2) 0.7936(2) 0.055(3) Uani 0.417(6) 1 d G U P D 1
H171 H 0.2043 0.0181 0.8085 0.066 Uiso 0.417(6) 1 calc R U P D 1
C172 C 0.1339(3) 0.02762(14) 0.7740(2) 0.053(3) Uani 0.417(6) 1 d G U P D 1
H172 H 0.1353 0.0528 0.7758 0.064 Uiso 0.417(6) 1 calc R U P D 1
C177 C 0.5596(3) 0.1083(2) 0.7478(4) 0.090(3) Uani 0.5 1 d DG U P E -1
C178 C 0.5252(4) 0.13669(15) 0.7527(6) 0.094(3) Uani 0.5 1 d DG U P E -1
H178 H 0.5375 0.1604 0.7553 0.113 Uiso 0.5 1 calc R U P E -1
C179 C 0.4723(4) 0.12963(18) 0.7536(6) 0.093(2) Uani 0.5 1 d G U P E -1
H179 H 0.4493 0.1486 0.7568 0.112 Uiso 0.5 1 calc R U P E -1
C180 C 0.4539(3) 0.0942(2) 0.7496(4) 0.085(2) Uani 0.5 1 d G U P E -1
H180 H 0.4185 0.0895 0.7502 0.101 Uiso 0.5 1 calc R U P E -1
C181 C 0.4883(3) 0.06588(15) 0.7448(4) 0.061(2) Uani 0.5 1 d G U P E -1
H181 H 0.4759 0.0422 0.7421 0.073 Uiso 0.5 1 calc R U P E -1
C182 C 0.5411(3) 0.07294(17) 0.7439(3) 0.082(2) Uani 0.5 1 d DG U P E -1
H182 H 0.5641 0.0540 0.7406 0.099 Uiso 0.5 1 calc R U P E -1
Cl8 Cl 0.6292(2) 0.11438(17) 0.74875(15) 0.1421(19) Uani 0.5 1 d D . P E -1
Cl0A Cl 0.28265(11) -0.03952(8) 0.88767(11) 0.0672(8) Uani 0.509(3) 1 d . . P F
1
C0AA C 0.2789(3) 0.00658(18) 0.8849(2) 0.053(2) Uani 0.509(3) 1 d G . P F 1
C1AA C 0.2475(3) 0.0253(2) 0.9111(2) 0.053(3) Uani 0.509(3) 1 d G . P F 1
H1AA H 0.2301 0.0127 0.9313 0.063 Uiso 0.509(3) 1 calc R U P F 1
C2AA C 0.2422(3) 0.0627(2) 0.9072(2) 0.075(3) Uani 0.509(3) 1 d G . P F 1
H2AA H 0.2212 0.0751 0.9247 0.090 Uiso 0.509(3) 1 calc R U P F 1
C3AA C 0.2682(3) 0.08137(18) 0.8770(3) 0.073(3) Uani 0.509(3) 1 d G . P F 1
H3AA H 0.2646 0.1064 0.8744 0.088 Uiso 0.509(3) 1 calc R U P F 1
C4AA C 0.2996(3) 0.0627(2) 0.8508(2) 0.063(3) Uani 0.509(3) 1 d G . P F 1
H4AA H 0.3170 0.0752 0.8306 0.076 Uiso 0.509(3) 1 calc R U P F 1
C5AA C 0.3050(3) 0.0253(2) 0.8547(2) 0.048(3) Uani 0.509(3) 1 d G . P F 1
H5AA H 0.3260 0.0128 0.8372 0.057 Uiso 0.509(3) 1 calc R U P F 1
Cl0B Cl 0.2623(2) 0.09784(13) 0.8542(3) 0.174(4) Uani 0.491(3) 1 d . . P F 3
C0AB C 0.2684(8) 0.0545(4) 0.8763(7) 0.069(4) Uani 0.246(3) 1 d G U P F 3
C1AB C 0.2433(6) 0.0394(5) 0.9095(6) 0.057(5) Uani 0.246(3) 1 d G U P F 3
H1AB H 0.2230 0.0539 0.9257 0.069 Uiso 0.246(3) 1 calc R U P F 3
C2AB C 0.2484(6) 0.0025(5) 0.9187(5) 0.059(4) Uani 0.246(3) 1 d G U P F 3
H2AB H 0.2315 -0.0076 0.9409 0.070 Uiso 0.246(3) 1 calc R U P F 3
C3AB C 0.2786(7) -0.0191(4) 0.8945(6) 0.062(4) Uani 0.246(3) 1 d G U P F 3
H3AB H 0.2820 -0.0438 0.9006 0.074 Uiso 0.246(3) 1 calc R U P F 3
C4AB C 0.3037(6) -0.0040(5) 0.8613(5) 0.066(4) Uani 0.246(3) 1 d G U P F 3
H4AB H 0.3240 -0.0185 0.8451 0.079 Uiso 0.246(3) 1 calc R U P F 3
C5AB C 0.2987(7) 0.0329(5) 0.8522(6) 0.070(5) Uani 0.246(3) 1 d G U P F 3
H5AB H 0.3155 0.0430 0.8299 0.084 Uiso 0.246(3) 1 calc R U P F 3
Cl1A Cl 0.4925(15) 0.1605(5) 0.2556(10) 0.65(2) Uani 0.5 1 d D . P G -1
Cl5A Cl 0.0169(5) 0.0232(3) 0.7425(4) 0.168(4) Uani 0.332(6) 1 d D U P H -5
C1BA C 0.1133(7) 0.0085(5) 0.7632(6) 0.148(5) Uani 0.332(6) 1 d DG U P H -5
H1BA H 0.1180 0.0335 0.7637 0.177 Uiso 0.332(6) 1 calc R U P H -5
C0BA C 0.1559(6) -0.0144(6) 0.7728(7) 0.147(5) Uani 0.332(6) 1 d G U P H -5
H0BA H 0.1892 -0.0047 0.7796 0.176 Uiso 0.332(6) 1 calc R U P H -5
C9AA C 0.1488(8) -0.0518(6) 0.7721(6) 0.142(5) Uani 0.332(6) 1 d G U P H -5
H9AA H 0.1774 -0.0671 0.7785 0.170 Uiso 0.332(6) 1 calc R U P H -5
C8AA C 0.0991(9) -0.0662(4) 0.7618(7) 0.137(5) Uani 0.332(6) 1 d G U P H -5
H8AA H 0.0943 -0.0912 0.7613 0.165 Uiso 0.332(6) 1 calc R U P H -5
C7AA C 0.0564(7) -0.0433(4) 0.7523(6) 0.140(5) Uani 0.332(6) 1 d DG U P H -5
H7AA H 0.0232 -0.0530 0.7454 0.168 Uiso 0.332(6) 1 calc R U P H -5
C6AA C 0.0635(6) -0.0060(4) 0.7530(3) 0.147(5) Uani 0.332(6) 1 d DG U P H -5
C2BA C 0.4817(9) 0.2055(5) 0.2709(8) 0.269(9) Uani 0.5 1 d DG U P G -1
C3BA C 0.4313(8) 0.2182(6) 0.2731(9) 0.268(9) Uani 0.5 1 d DG U P G -1
H3BA H 0.4027 0.2042 0.2621 0.321 Uiso 0.5 1 calc R U P G -1
C4BA C 0.4236(9) 0.2518(6) 0.2917(9) 0.267(9) Uani 0.5 1 d G U P G -1
H4BA H 0.3899 0.2603 0.2931 0.321 Uiso 0.5 1 calc R U P G -1
C5BA C 0.4663(12) 0.2728(5) 0.3081(8) 0.268(9) Uani 0.5 1 d G U P G -1
H5BA H 0.4612 0.2953 0.3205 0.321 Uiso 0.5 1 calc R U P G -1
C6BA C 0.5167(10) 0.2601(6) 0.3059(9) 0.270(9) Uani 0.5 1 d G U P G -1
H6BA H 0.5453 0.2741 0.3169 0.323 Uiso 0.5 1 calc R U P G -1
C7BA C 0.5244(8) 0.2264(6) 0.2873(9) 0.269(9) Uani 0.5 1 d DG U P G -1
H7BA H 0.5581 0.2179 0.2859 0.323 Uiso 0.5 1 calc R U P G -1
N9BA N 0.1156(6) 0.2535(4) 0.9022(5) 0.129(5) Uani 0.555(7) 1 d . . P C 6
C8BA C 0.0850(6) 0.2443(5) 0.9236(6) 0.107(5) Uani 0.555(7) 1 d . . P C 6
Cl0C Cl 0.1846(2) 0.0249(2) 0.7871(2) 0.078(2) Uani 0.245(3) 1 d D . P I 4
C2CA C 0.2374(10) 0.0167(4) 0.8213(9) 0.163(9) Uani 0.245(3) 1 d DG U P I 4
C1CA C 0.2411(10) -0.0179(4) 0.8394(10) 0.161(9) Uani 0.245(3) 1 d DG U P I 4
H1CA H 0.2261 -0.0375 0.8236 0.194 Uiso 0.245(3) 1 calc R U P I 4
C3CA C 0.2673(12) -0.0232(7) 0.8811(10) 0.161(9) Uani 0.245(3) 1 d G U P I 4
H3CA H 0.2697 -0.0463 0.8932 0.194 Uiso 0.245(3) 1 calc R U P I 4
C5CA C 0.2897(14) 0.0061(8) 0.9047(8) 0.163(9) Uani 0.245(3) 1 d G U P I 4
H5CA H 0.3072 0.0026 0.9326 0.196 Uiso 0.245(3) 1 calc R U P I 4
C6CA C 0.2861(12) 0.0407(7) 0.8866(9) 0.163(9) Uani 0.245(3) 1 d G U P I 4
H6CA H 0.3011 0.0603 0.9024 0.196 Uiso 0.245(3) 1 calc R U P I 4
C4CA C 0.2599(10) 0.0460(5) 0.8449(10) 0.162(9) Uani 0.245(3) 1 d DG U P I 4
H4CA H 0.2575 0.0691 0.8328 0.194 Uiso 0.245(3) 1 calc R U P I 4
Cl2A Cl 0.5190(8) 0.1987(3) 0.3975(4) 0.359(9) Uani 0.702(10) 1 d D . P B 7
C0DA C 0.4560(5) 0.1541(4) 0.4341(4) 0.31(3) Uani 0.702(10) 1 d G . P B 7
H0DA H 0.4351 0.1542 0.4073 0.367 Uiso 0.702(10) 1 calc R U P B 7
C7CA C 0.4413(5) 0.1338(4) 0.4687(6) 0.29(2) Uani 0.702(10) 1 d DG . P B 7
H7CA H 0.4107 0.1203 0.4650 0.353 Uiso 0.702(10) 1 calc R U P B 7
C8CA C 0.4725(6) 0.1337(3) 0.5088(4) 0.246(19) Uani 0.702(10) 1 d G . P B 7
H8CA H 0.4627 0.1201 0.5320 0.295 Uiso 0.702(10) 1 calc R U P B 7
C9CA C 0.5183(6) 0.1539(4) 0.5143(3) 0.216(14) Uani 0.702(10) 1 d DG . P B 7
H9CA H 0.5392 0.1538 0.5411 0.259 Uiso 0.702(10) 1 calc R U P B 7
C0CA C 0.5330(4) 0.1742(4) 0.4797(5) 0.208(13) Uani 0.702(10) 1 d G . P B 7
H0CA H 0.5636 0.1877 0.4833 0.250 Uiso 0.702(10) 1 calc R U P B 7
C1DA C 0.5018(4) 0.1743(2) 0.4396(3) 0.182(11) Uani 0.702(10) 1 d DG . P B 7
C2DA C 0.6294(7) 0.3098(4) 0.5610(6) 0.097(6) Uani 0.555(7) 1 d . . P C 8
N0AA N 0.6197(7) 0.3218(4) 0.5284(6) 0.124(7) Uani 0.555(7) 1 d . . P C 8
C9BA C 0.6416(10) 0.2921(6) 0.6009(6) 0.143(10) Uani 0.555(7) 1 d . . P C 8
H9BA H 0.6588 0.2696 0.5963 0.215 Uiso 0.555(7) 1 calc R U P C 8
H9BB H 0.6100 0.2874 0.6137 0.215 Uiso 0.555(7) 1 calc R U P C 8
H9BC H 0.6642 0.3072 0.6203 0.215 Uiso 0.555(7) 1 calc R U P C 8
C400 C 0.0473(9) 0.2370(16) 0.9499(10) 0.30(3) Uani 0.555(7) 1 d . . P C 6
H40A H 0.0146 0.2330 0.9322 0.447 Uiso 0.5548 1 calc . U P C 6
H40B H 0.0439 0.2572 0.9692 0.447 Uiso 0.5548 1 calc . U P C 6
H40C H 0.0567 0.2157 0.9670 0.447 Uiso 0.5548 1 calc . U P C 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 131.8(3) .
N1 C1 C2 114.0(3) .
C20 C1 C2 113.9(3) .
C3 C2 C1 106.2(3) .
C3 C2 C41 145.3(3) .
C1 C2 C41 108.5(3) .
C2 C3 C4 105.6(3) .
N1 C4 C5 122.7(3) .
N1 C4 C3 110.9(3) .
C5 C4 C3 126.4(3) .
C4 C5 C6 121.0(4) .
C4 C5 C43 119.3(3) .
C6 C5 C43 119.7(3) .
N2 C6 C5 126.3(3) .
N2 C6 C7 110.0(3) .
C5 C6 C7 123.6(4) .
C8 C7 C6 107.5(4) .
C7 C8 C9 107.5(4) .
N2 C9 C10 125.5(4) .
N2 C9 C8 110.2(4) .
C10 C9 C8 124.0(4) .
C11 C10 C9 122.5(3) .
C11 C10 C57 119.1(3) .
C9 C10 C57 118.3(3) .
N3 C11 C10 125.4(4) .
N3 C11 C12 110.0(3) .
C10 C11 C12 124.5(3) .
C13 C12 C11 107.6(3) .
C12 C13 C14 107.3(4) .
N3 C14 C15 125.8(3) .
N3 C14 C13 110.4(3) .
C15 C14 C13 123.7(4) .
C16 C15 C14 121.7(3) .
C16 C15 C71 117.7(3) .
C14 C15 C71 120.6(3) .
N4 C16 C15 125.9(3) .
N4 C16 C17 110.6(3) .
C15 C16 C17 123.4(3) .
C18 C17 C16 107.2(3) .
C17 C18 C19 106.7(3) .
C20 C19 N4 122.3(3) .
C20 C19 C18 126.1(3) .
N4 C19 C18 111.5(3) .
C19 C20 C1 121.4(3) .
C19 C20 C42 129.6(3) .
C1 C20 C42 108.2(3) .
N5 C21 C40 132.4(3) .
N5 C21 C22 113.5(3) .
C40 C21 C22 114.0(3) .
C23 C22 C21 106.3(3) .
C23 C22 C42 145.4(3) .
C21 C22 C42 108.3(3) .
C22 C23 C24 106.2(3) .
C25 C24 N5 123.0(3) .
C25 C24 C23 126.1(3) .
N5 C24 C23 110.9(3) .
C24 C25 C26 120.8(3) .
C24 C25 C85 119.8(3) .
C26 C25 C85 119.4(3) .
N6 C26 C25 126.9(3) .
N6 C26 C27 110.1(3) .
C25 C26 C27 122.8(3) .
C28 C27 C26 107.4(3) .
C27 C28 C29 107.1(3) .
N6 C29 C30 125.3(3) .
N6 C29 C28 110.6(3) .
C30 C29 C28 123.9(3) .
C31 C30 C29 122.4(3) .
C31 C30 C99 119.7(3) .
C29 C30 C99 117.8(3) .
C30 C31 N7 126.2(3) .
C30 C31 C32 123.2(3) .
N7 C31 C32 110.6(3) .
C33 C32 C31 107.0(3) .
C32 C33 C34 107.7(3) .
C35 C34 N7 125.9(3) .
C35 C34 C33 124.1(3) .
N7 C34 C33 109.9(3) .
C34 C35 C36 122.7(3) .
C34 C35 C113 119.4(3) .
C36 C35 C113 117.9(3) .
C35 C36 N8 125.2(3) .
C35 C36 C37 124.5(3) .
N8 C36 C37 110.3(3) .
C38 C37 C36 107.9(3) .
C37 C38 C39 106.6(3) .
C40 C39 N8 122.8(3) .
C40 C39 C38 126.0(3) .
N8 C39 C38 111.2(3) .
C21 C40 C39 121.1(3) .
C21 C40 C41 108.7(3) .
C39 C40 C41 130.2(3) .
C2 C41 C40 119.0(3) .
C2 C41 C42 103.7(3) .
C40 C41 C42 104.0(3) .
C2 C41 C42 116.3(3) 2_655
C40 C41 C42 117.0(3) 2_655
C42 C41 C42 89.9(3) 2_655
C22 C42 C20 118.1(3) .
C22 C42 C41 104.3(3) .
C20 C42 C41 104.9(3) .
C22 C42 C41 116.2(3) 2_655
C20 C42 C41 117.5(3) 2_655
C41 C42 C41 89.4(3) 2_655
C48 C43 C44 118.6(4) .
C48 C43 C5 120.5(4) .
C44 C43 C5 120.9(4) .
C43 C44 C45 121.4(4) .
C46 C45 C44 118.2(4) .
C46 C45 C49 122.5(4) .
C44 C45 C49 119.3(4) .
C45 C46 C47 122.3(4) .
C48 C47 C46 117.5(4) .
C48 C47 C53 120.4(4) .
C46 C47 C53 122.1(4) .
C43 C48 C47 122.1(4) .
C51 C49 C52 111.4(5) .
C51 C49 C45 112.6(4) .
C52 C49 C45 108.5(4) .
C51 C49 C50 107.5(6) .
C52 C49 C50 107.7(5) .
C45 C49 C50 109.1(5) .
C54 C53 C56 114.7(9) .
C54 C53 C55 104.3(8) .
C56 C53 C55 106.4(7) .
C54 C53 C47 112.7(5) .
C56 C53 C47 110.2(6) .
C55 C53 C47 107.9(6) .
C58 C57 C62 119.1(4) .
C58 C57 C10 120.3(4) .
C62 C57 C10 120.6(4) .
C59 C58 C57 121.5(4) .
C60 C59 C58 117.9(4) .
C60 C59 C63 121.0(4) .
C58 C59 C63 121.1(4) .
C59 C60 C61 122.8(4) .
C62 C61 C60 117.4(4) .
C62 C61 C67 119.5(4) .
C60 C61 C67 123.1(4) .
C57 C62 C61 121.3(4) .
C64 C63 C65 111.6(8) .
C64 C63 C66 103.9(8) .
C65 C63 C66 107.0(9) .
C64 C63 C59 109.1(5) .
C65 C63 C59 112.9(5) .
C66 C63 C59 112.1(5) .
C61 C67 C68 112.8(5) .
C61 C67 C69 111.1(4) .
C68 C67 C69 108.1(4) .
C61 C67 C70 107.8(4) .
C68 C67 C70 108.3(5) .
C69 C67 C70 108.6(5) .
C72 C71 C76 119.6(4) .
C72 C71 C15 121.2(4) .
C76 C71 C15 119.1(4) .
C71 C72 C73 120.4(4) .
C72 C73 C74 117.6(4) .
C72 C73 C77 121.8(4) .
C74 C73 C77 120.6(4) .
C75 C74 C73 123.7(4) .
C74 C75 C76 117.0(4) .
C74 C75 C81 123.0(4) .
C76 C75 C81 120.0(4) .
C71 C76 C75 121.7(4) .
C78 C77 C73 112.0(4) .
C78 C77 C80 110.7(6) .
C73 C77 C80 110.7(4) .
C78 C77 C79 107.3(5) .
C73 C77 C79 108.8(5) .
C80 C77 C79 107.0(4) .
C84 C81 C83 111.4(6) .
C84 C81 C75 113.8(5) .
C83 C81 C75 108.4(4) .
C84 C81 C82 106.1(6) .
C83 C81 C82 105.5(5) .
C75 C81 C82 111.2(4) .
C86 C85 C90 119.4(3) .
C86 C85 C25 121.4(3) .
C90 C85 C25 119.1(3) .
C85 C86 C87 120.9(3) .
C88 C87 C86 117.9(3) .
C88 C87 C91 123.4(3) .
C86 C87 C91 118.7(3) .
C87 C88 C89 122.6(3) .
C90 C89 C88 117.7(3) .
C90 C89 C95 121.8(3) .
C88 C89 C95 120.5(3) .
C85 C90 C89 121.4(3) .
C87 C91 C93 112.2(3) .
C87 C91 C94 109.5(3) .
C93 C91 C94 108.0(3) .
C87 C91 C92 109.0(3) .
C93 C91 C92 108.4(3) .
C94 C91 C92 109.8(3) .
C97 C95 C96 110.4(4) .
C97 C95 C98 108.8(4) .
C96 C95 C98 107.1(4) .
C97 C95 C89 108.7(3) .
C96 C95 C89 109.8(3) .
C98 C95 C89 112.0(3) .
C100 C99 C104 119.3(3) .
C100 C99 C30 120.6(3) .
C104 C99 C30 120.1(3) .
C99 C100 C101 121.3(4) .
C102 C101 C100 117.8(4) .
C102 C101 C105 121.3(4) .
C100 C101 C105 121.0(4) .
C101 C102 C103 122.5(4) .
C104 C103 C102 117.7(3) .
C104 C103 C109 121.7(4) .
C102 C103 C109 120.6(3) .
C99 C104 C103 121.4(4) .
C108 C105 C107 109.6(6) .
C139 C105 C101 114.7(6) .
C108 C105 C101 113.6(4) .
C107 C105 C101 106.4(4) .
C139 C105 C140 106.1(9) .
C101 C105 C140 109.3(5) .
C108 C105 C106 109.5(6) .
C107 C105 C106 108.9(5) .
C101 C105 C106 108.8(4) .
C139 C105 C141 112.5(9) .
C101 C105 C141 107.6(6) .
C140 C105 C141 106.2(8) .
C111 C109 C110 107.4(4) .
C111 C109 C103 110.6(4) .
C110 C109 C103 112.0(3) .
C111 C109 C112 109.9(5) .
C110 C109 C112 108.4(4) .
C103 C109 C112 108.4(4) .
C114 C113 C118 119.5(4) .
C114 C113 C35 121.1(4) .
C118 C113 C35 119.4(4) .
C113 C114 C115 121.1(5) .
C116 C115 C114 117.6(4) .
C116 C115 C119 122.6(4) .
C114 C115 C119 119.8(5) .
C115 C116 C117 123.6(4) .
C116 C117 C118 117.1(4) .
C116 C117 C123 120.3(4) .
C118 C117 C123 122.5(5) .
C113 C118 C117 120.8(4) .
C120 C119 C121 111.3(5) .
C120 C119 C115 110.0(4) .
C121 C119 C115 112.3(5) .
C120 C119 C122 107.9(6) .
C121 C119 C122 105.6(4) .
C115 C119 C122 109.6(4) .
C126 C123 C117 112.2(4) .
C126 C123 C125 108.4(5) .
C117 C123 C125 108.6(4) .
C126 C123 C124 109.2(4) .
C117 C123 C124 109.1(5) .
C125 C123 C124 109.3(5) .
C132 C127 C128 119.3(8) .
C132 C127 Cl1 121.4(6) .
C128 C127 Cl1 119.3(5) .
C129 C128 C127 122.9(8) .
C128 C129 C130 114.7(11) .
C131 C130 C129 122.4(12) .
C130 C131 C132 119.9(11) .
C131 C132 C127 120.9(10) .
C138 C133 C134 121.3(4) .
C138 C133 Cl2 118.9(4) .
C134 C133 Cl2 119.8(4) .
C135 C134 C133 119.2(4) .
C134 C135 C136 120.3(4) .
C137 C136 C135 119.7(5) .
C136 C137 C138 120.7(5) .
C133 C138 C137 118.8(4) .
C1 N1 C4 103.2(3) .
C1 N1 Ni1 124.0(3) .
C4 N1 Ni1 132.6(2) .
C9 N2 C6 104.8(3) .
C9 N2 Ni1 126.7(3) .
C6 N2 Ni1 128.5(3) .
C14 N3 C11 104.6(3) .
C14 N3 Ni1 128.5(2) .
C11 N3 Ni1 126.9(3) .
C16 N4 C19 103.9(3) .
C16 N4 Ni1 127.2(2) .
C19 N4 Ni1 128.8(2) .
C21 N5 C24 103.0(3) .
C21 N5 Ni2 124.2(2) .
C24 N5 Ni2 132.7(2) .
C29 N6 C26 104.7(3) .
C29 N6 Ni2 127.2(2) .
C26 N6 Ni2 128.0(2) .
C34 N7 C31 104.7(3) .
C34 N7 Ni2 128.6(2) .
C31 N7 Ni2 126.7(2) .
C36 N8 C39 104.1(3) .
C36 N8 Ni2 127.3(2) .
C39 N8 Ni2 128.6(2) .
N1 Ni1 N3 179.20(14) .
N1 Ni1 N2 87.65(13) .
N3 Ni1 N2 91.60(13) .
N1 Ni1 N4 90.99(12) .
N3 Ni1 N4 89.76(13) .
N2 Ni1 N4 178.57(13) .
N5 Ni2 N7 179.22(13) .
N5 Ni2 N6 87.69(12) .
N7 Ni2 N6 91.60(12) .
N5 Ni2 N8 90.78(12) .
N7 Ni2 N8 89.93(12) .
N6 Ni2 N8 178.34(13) .
C143 C142 C147 120.0 .
C143 C142 Cl3 121.3(7) .
C147 C142 Cl3 118.5(7) .
C144 C143 C142 120.0 .
C143 C144 C145 120.0 .
C146 C145 C144 120.0 .
C147 C146 C145 120.0 .
C146 C147 C142 120.0 .
C162 C161 C166 120.0 .
C163 C162 C161 120.0 .
C162 C163 C164 120.0 .
C165 C164 C163 120.0 .
C166 C165 C164 120.0 .
C166 C165 Cl7 120.6(5) .
C164 C165 Cl7 119.4(5) .
C165 C166 C161 120.0 .
C168 C167 C172 120.0 .
C168 C167 Cl5 126.3(4) .
C172 C167 Cl5 113.1(4) .
C167 C168 C169 120.0 .
C168 C169 C170 120.0 .
C171 C170 C169 120.0 .
C170 C171 C172 120.0 .
C171 C172 C167 120.0 .
C178 C177 C182 120.0 .
C178 C177 Cl8 123.4(5) .
C182 C177 Cl8 116.5(5) .
C177 C178 C179 120.0 .
C178 C179 C180 120.0 .
C181 C180 C179 120.0 .
C180 C181 C182 120.0 .
C181 C182 C177 120.0 .
C1AA C0AA C5AA 120.0 .
C1AA C0AA Cl0A 119.9(4) .
C5AA C0AA Cl0A 120.0(4) .
C2AA C1AA C0AA 120.0 .
C1AA C2AA C3AA 120.0 .
C2AA C3AA C4AA 120.0 .
C5AA C4AA C3AA 120.0 .
C4AA C5AA C0AA 120.0 .
C1AB C0AB C5AB 120.0 .
C1AB C0AB Cl0B 129.0(11) .
C5AB C0AB Cl0B 110.6(11) .
C0AB C1AB C2AB 120.0 .
C3AB C2AB C1AB 120.0 .
C2AB C3AB C4AB 120.0 .
C3AB C4AB C5AB 120.0 .
C4AB C5AB C0AB 120.0 .
C0BA C1BA C6AA 120.0 .
C1BA C0BA C9AA 120.0 .
C8AA C9AA C0BA 120.0 .
C7AA C8AA C9AA 120.0 .
C8AA C7AA C6AA 120.0 .
C7AA C6AA C1BA 120.0 .
C7AA C6AA Cl5A 124.3(7) .
C1BA C6AA Cl5A 115.7(7) .
C3BA C2BA C7BA 120.0 .
C3BA C2BA Cl1A 120.7(8) .
C7BA C2BA Cl1A 118.6(7) .
C4BA C3BA C2BA 120.0 .
C3BA C4BA C5BA 120.0 .
C6BA C5BA C4BA 120.0 .
C5BA C6BA C7BA 120.0 .
C6BA C7BA C2BA 120.0 .
N9BA C8BA C400 174(3) .
C1CA C2CA C4CA 120.0 .
C1CA C2CA Cl0C 115.8(7) .
C4CA C2CA Cl0C 117.0(7) .
C3CA C1CA C2CA 120.0 .
C5CA C3CA C1CA 120.0 .
C3CA C5CA C6CA 120.0 .
C5CA C6CA C4CA 120.0 .
C6CA C4CA C2CA 120.0 .
C7CA C0DA C1DA 120.0 .
C8CA C7CA C0DA 120.0 .
C7CA C8CA C9CA 120.0 .
C8CA C9CA C0CA 120.0 .
C1DA C0CA C9CA 120.0 .
C0CA C1DA C0DA 120.0 .
C0CA C1DA Cl2A 120.5(6) .
C0DA C1DA Cl2A 119.5(6) .
N0AA C2DA C9BA 175.9(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.353(5) .
C1 C20 1.386(5) .
C1 C2 1.421(5) .
C2 C3 1.354(5) .
C2 C41 1.500(5) .
C3 C4 1.468(5) .
C4 N1 1.387(5) .
C4 C5 1.388(5) .
C5 C6 1.395(6) .
C5 C43 1.499(5) .
C6 N2 1.392(5) .
C6 C7 1.441(6) .
C7 C8 1.340(6) .
C8 C9 1.438(6) .
C9 N2 1.391(5) .
C9 C10 1.397(6) .
C10 C11 1.396(6) .
C10 C57 1.508(5) .
C11 N3 1.394(5) .
C11 C12 1.430(6) .
C12 C13 1.341(6) .
C13 C14 1.431(5) .
C14 N3 1.385(5) .
C14 C15 1.402(5) .
C15 C16 1.389(5) .
C15 C71 1.491(5) .
C16 N4 1.388(5) .
C16 C17 1.442(5) .
C17 C18 1.349(5) .
C18 C19 1.430(5) .
C19 C20 1.379(5) .
C19 N4 1.390(5) .
C20 C42 1.514(5) .
C21 N5 1.362(5) .
C21 C40 1.371(5) .
C21 C22 1.424(5) .
C22 C23 1.354(5) .
C22 C42 1.490(5) .
C23 C24 1.454(5) .
C24 C25 1.379(5) .
C24 N5 1.398(4) .
C25 C26 1.395(5) .
C25 C85 1.500(5) .
C26 N6 1.392(5) .
C26 C27 1.435(5) .
C27 C28 1.347(5) .
C28 C29 1.435(5) .
C29 N6 1.384(5) .
C29 C30 1.395(5) .
C30 C31 1.392(5) .
C30 C99 1.507(5) .
C31 N7 1.397(5) .
C31 C32 1.436(5) .
C32 C33 1.343(6) .
C33 C34 1.447(5) .
C34 C35 1.388(5) .
C34 N7 1.389(5) .
C35 C36 1.389(5) .
C35 C113 1.505(5) .
C36 N8 1.396(5) .
C36 C37 1.436(5) .
C37 C38 1.352(5) .
C38 C39 1.433(5) .
C39 C40 1.381(5) .
C39 N8 1.397(5) .
C40 C41 1.519(5) .
C41 C42 1.601(5) .
C41 C42 1.608(5) 2_655
C42 C41 1.608(5) 2_655
C43 C48 1.389(6) .
C43 C44 1.397(6) .
C44 C45 1.401(6) .
C45 C46 1.379(7) .
C45 C49 1.530(6) .
C46 C47 1.412(6) .
C47 C48 1.392(6) .
C47 C53 1.530(7) .
C49 C51 1.509(7) .
C49 C52 1.513(7) .
C49 C50 1.564(9) .
C53 C54 1.481(9) .
C53 C56 1.510(12) .
C53 C55 1.522(12) .
C57 C58 1.390(6) .
C57 C62 1.391(6) .
C58 C59 1.387(6) .
C59 C60 1.386(7) .
C59 C63 1.541(6) .
C60 C61 1.397(7) .
C61 C62 1.397(5) .
C61 C67 1.531(6) .
C63 C64 1.472(8) .
C63 C65 1.474(8) .
C63 C66 1.517(12) .
C67 C68 1.533(7) .
C67 C69 1.534(7) .
C67 C70 1.549(7) .
C71 C72 1.388(6) .
C71 C76 1.390(6) .
C72 C73 1.403(6) .
C73 C74 1.404(7) .
C73 C77 1.528(7) .
C74 C75 1.366(7) .
C75 C76 1.406(6) .
C75 C81 1.536(6) .
C77 C78 1.504(9) .
C77 C80 1.533(8) .
C77 C79 1.550(7) .
C81 C84 1.490(8) .
C81 C83 1.523(7) .
C81 C82 1.560(9) .
C85 C86 1.388(5) .
C85 C90 1.389(5) .
C86 C87 1.407(5) .
C87 C88 1.382(5) .
C87 C91 1.533(5) .
C88 C89 1.402(5) .
C89 C90 1.390(5) .
C89 C95 1.540(5) .
C91 C93 1.535(5) .
C91 C94 1.543(5) .
C91 C92 1.546(6) .
C95 C97 1.527(6) .
C95 C96 1.533(6) .
C95 C98 1.536(6) .
C99 C100 1.385(5) .
C99 C104 1.394(5) .
C100 C101 1.407(5) .
C101 C102 1.391(6) .
C101 C105 1.543(6) .
C102 C103 1.399(6) .
C103 C104 1.397(5) .
C103 C109 1.539(5) .
C105 C139 1.485(14) .
C105 C108 1.504(9) .
C105 C107 1.530(9) .
C105 C140 1.555(13) .
C105 C106 1.558(9) .
C105 C141 1.564(14) .
C109 C111 1.529(7) .
C109 C110 1.531(7) .
C109 C112 1.547(7) .
C113 C114 1.397(6) .
C113 C118 1.400(6) .
C114 C115 1.406(6) .
C115 C116 1.377(7) .
C115 C119 1.532(7) .
C116 C117 1.405(7) .
C117 C118 1.407(6) .
C117 C123 1.531(7) .
C119 C120 1.498(8) .
C119 C121 1.525(7) .
C119 C122 1.555(8) .
C123 C126 1.522(8) .
C123 C125 1.533(7) .
C123 C124 1.538(7) .
C127 C132 1.369(9) .
C127 C128 1.391(9) .
C127 Cl1 1.734(7) .
C128 C129 1.381(11) .
C129 C130 1.444(15) .
C130 C131 1.356(16) .
C131 C132 1.363(13) .
C133 C138 1.380(7) .
C133 C134 1.382(6) .
C133 Cl2 1.748(5) .
C134 C135 1.375(7) .
C135 C136 1.395(7) .
C136 C137 1.370(7) .
C137 C138 1.389(7) .
Cl3 C142 1.702(10) .
N1 Ni1 1.915(3) .
N2 Ni1 1.937(3) .
N3 Ni1 1.937(3) .
N4 Ni1 1.984(3) .
N5 Ni2 1.914(3) .
N6 Ni2 1.949(3) .
N7 Ni2 1.932(3) .
N8 Ni2 1.993(3) .
C142 C143 1.3900 .
C142 C147 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C146 C147 1.3900 .
Cl7 C165 1.712(8) .
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C165 C166 1.3900 .
Cl5 C167 1.759(6) .
C167 C168 1.3900 .
C167 C172 1.3900 .
C168 C169 1.3900 .
C169 C170 1.3900 .
C170 C171 1.3900 .
C171 C172 1.3900 .
C177 C178 1.3900 .
C177 C182 1.3900 .
C177 Cl8 1.805(10) .
C178 C179 1.3900 .
C179 C180 1.3900 .
C180 C181 1.3900 .
C181 C182 1.3900 .
Cl0A C0AA 1.705(7) .
C0AA C1AA 1.3900 .
C0AA C5AA 1.3900 .
C1AA C2AA 1.3900 .
C2AA C3AA 1.3900 .
C3AA C4AA 1.3900 .
C4AA C5AA 1.3900 .
Cl0B C0AB 1.735(15) .
C0AB C1AB 1.3900 .
C0AB C5AB 1.3900 .
C1AB C2AB 1.3900 .
C2AB C3AB 1.3900 .
C3AB C4AB 1.3900 .
C4AB C5AB 1.3900 .
Cl1A C2BA 1.757(17) .
Cl5A C6AA 1.615(14) .
C1BA C0BA 1.3900 .
C1BA C6AA 1.3900 .
C0BA C9AA 1.3900 .
C9AA C8AA 1.3900 .
C8AA C7AA 1.3900 .
C7AA C6AA 1.3900 .
C2BA C3BA 1.3900 .
C2BA C7BA 1.3900 .
C3BA C4BA 1.3900 .
C4BA C5BA 1.3900 .
C5BA C6BA 1.3900 .
C6BA C7BA 1.3900 .
N9BA C8BA 1.137(19) .
C8BA C400 1.36(3) .
Cl0C C2CA 1.649(18) .
C2CA C1CA 1.3900 .
C2CA C4CA 1.3900 .
C1CA C3CA 1.3900 .
C3CA C5CA 1.3900 .
C5CA C6CA 1.3900 .
C6CA C4CA 1.3900 .
Cl2A C1DA 1.677(11) .
C0DA C7CA 1.3900 .
C0DA C1DA 1.3900 .
C7CA C8CA 1.3900 .
C8CA C9CA 1.3900 .
C9CA C0CA 1.3900 .
C0CA C1DA 1.3900 .
C2DA N0AA 1.10(2) .
C2DA C9BA 1.39(3) .
