#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:42:22 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178912 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114164.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_4114164
loop_
_publ_author_name
'Mahendra Nath'
'John C. Huffman'
'Jeffrey M. Zaleski'
_publ_contact_author_name        'J. C. Huffman'
_publ_section_title
;
 Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic
 Contributions to Bergman Cycloaromatization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11484
_journal_page_last               11485
_journal_paper_doi               10.1021/ja0302782
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C105 H59 Cl2 N8 Ni2'
_chemical_formula_weight         1620.92
_chemical_name_systematic
; 
  ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.371(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3867(6)
_cell_length_b                   27.458(2)
_cell_length_c                   36.005(3)
_cell_measurement_reflns_used    7017
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.80
_cell_volume                     7270.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            108318
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       'cleaved needle'
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         16715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1232P)²+0.1561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                10867
_reflns_number_total             16715
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ja0302782_4.cif
_cod_data_source_block           03010
_cod_original_cell_volume        7270.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4114164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1A Ni -0.46101(7) 0.742566(16) 0.836029(13) 0.02254(14) Uani 1 1 d .
Cl1A Cl -0.3567(2) 0.56839(5) 0.65826(4) 0.0436(4) Uani 0.75 1 d P
N2A N -0.4418(4) 0.71254(11) 0.79033(9) 0.0254(7) Uani 1 1 d .
C3A C -0.4506(5) 0.66362(13) 0.78226(10) 0.0239(8) Uani 1 1 d .
C4A C -0.4227(5) 0.65543(13) 0.74450(11) 0.0260(8) Uani 1 1 d .
C5A C -0.4036(5) 0.70054(14) 0.72848(11) 0.0269(8) Uani 1 1 d .
C6A C -0.4126(5) 0.73548(13) 0.75714(10) 0.0254(8) Uani 1 1 d .
C7A C -0.3676(5) 0.78321(14) 0.75020(10) 0.0250(8) Uani 1 1 d .
C8A C -0.3173(5) 0.81310(13) 0.78165(11) 0.0251(8) Uani 1 1 d .
C9A C -0.2004(5) 0.85503(13) 0.78211(11) 0.0272(8) Uani 1 1 d .
C10A C -0.1638(6) 0.86905(14) 0.81801(11) 0.0286(9) Uani 1 1 d .
C11A C -0.2620(5) 0.83663(13) 0.84008(11) 0.0270(8) Uani 1 1 d .
N12A N -0.3517(4) 0.80133(11) 0.81763(8) 0.0232(7) Uani 1 1 d .
C13A C -0.2834(6) 0.84391(13) 0.87755(11) 0.0282(8) Uani 1 1 d .
C14A C -0.4076(6) 0.81594(13) 0.89628(11) 0.0277(8) Uani 1 1 d .
C15A C -0.4802(6) 0.82962(16) 0.92995(12) 0.0335(9) Uani 1 1 d .
C16A C -0.6101(6) 0.79684(16) 0.93650(12) 0.0346(10) Uani 1 1 d .
C17A C -0.6115(6) 0.76132(14) 0.90735(11) 0.0289(9) Uani 1 1 d .
N18A N -0.4885(5) 0.77400(11) 0.88234(9) 0.0272(7) Uani 1 1 d .
C19A C -0.6989(5) 0.71627(14) 0.90776(10) 0.0268(8) Uani 1 1 d .
C20A C -0.6582(5) 0.67813(14) 0.88465(11) 0.0267(8) Uani 1 1 d .
C21A C -0.7125(5) 0.62861(14) 0.88934(11) 0.0273(8) Uani 1 1 d .
C22A C -0.6450(5) 0.60219(14) 0.86239(11) 0.0275(8) Uani 1 1 d .
C23A C -0.5525(5) 0.63499(13) 0.83951(11) 0.0245(8) Uani 1 1 d .
N24A N -0.5570(4) 0.68190(11) 0.85394(8) 0.0227(6) Uani 1 1 d .
C25A C -0.4853(5) 0.62430(13) 0.80472(11) 0.0255(8) Uani 1 1 d .
C26A C -0.4560(5) 0.57551(13) 0.78843(11) 0.0260(8) Uani 1 1 d .
C27A C -0.4471(5) 0.53394(14) 0.81141(13) 0.0325(9) Uani 1 1 d .
C28A C -0.4115(6) 0.48796(15) 0.79788(15) 0.0371(10) Uani 1 1 d .
C29A C -0.3861(6) 0.48184(16) 0.76082(15) 0.0437(12) Uani 1 1 d .
C30A C -0.3887(6) 0.52126(15) 0.73729(14) 0.0365(10) Uani 1 1 d .
C31A C -0.4199(5) 0.56863(14) 0.75007(12) 0.0296(9) Uani 1 1 d .
C32A C -0.4068(5) 0.61158(14) 0.72612(11) 0.0293(9) Uani 1 1 d .
C33A C -0.3705(6) 0.61801(15) 0.68842(12) 0.0323(9) Uani 1 1 d .
C34A C -0.3460(6) 0.66395(16) 0.67248(12) 0.0324(9) Uani 1 1 d .
C35A C -0.3591(5) 0.70774(15) 0.69261(11) 0.0289(8) Uani 1 1 d .
C36A C -0.3346(5) 0.75878(15) 0.68266(11) 0.0293(9) Uani 1 1 d .
C37A C -0.3005(6) 0.77291(17) 0.64646(12) 0.0351(10) Uani 1 1 d .
C38A C -0.2874(6) 0.82133(19) 0.63714(13) 0.0403(11) Uani 1 1 d .
C39A C -0.3139(6) 0.85706(17) 0.66310(12) 0.0343(10) Uani 1 1 d .
C40A C -0.3442(5) 0.84426(15) 0.69934(12) 0.0294(9) Uani 1 1 d .
C41A C -0.3470(5) 0.79536(14) 0.71085(11) 0.0284(8) Uani 1 1 d .
C42A C -0.1924(6) 0.88490(15) 0.89857(12) 0.0344(10) Uani 1 1 d .
C43A C -0.2228(7) 0.93324(16) 0.88756(14) 0.0430(11) Uani 1 1 d .
C44A C -0.1384(9) 0.97094(18) 0.90936(17) 0.0587(16) Uani 1 1 d .
C45A C -0.0250(9) 0.9611(2) 0.94077(15) 0.0610(16) Uani 1 1 d .
H71A H 0.0326 0.9870 0.9548 0.073 Uiso 1 1 calc R
C46A C 0.0051(8) 0.9135(2) 0.95189(15) 0.0562(14) Uani 1 1 d .
H72A H 0.0826 0.9066 0.9738 0.067 Uiso 1 1 calc R
C47A C -0.0773(7) 0.87563(18) 0.93110(13) 0.0414(11) Uani 1 1 d .
C48A C -0.8388(6) 0.70858(14) 0.93460(10) 0.0283(8) Uani 1 1 d .
C49A C -1.0073(6) 0.73126(15) 0.92819(11) 0.0309(9) Uani 1 1 d .
C50A C -1.1431(7) 0.72355(17) 0.95192(13) 0.0394(10) Uani 1 1 d .
C51A C -1.1085(7) 0.69320(18) 0.98252(14) 0.0457(12) Uani 1 1 d .
C52A C -0.9413(7) 0.66999(19) 0.98904(13) 0.0450(12) Uani 1 1 d .
C53A C -0.8066(7) 0.67804(17) 0.96537(12) 0.0375(10) Uani 1 1 d .
Ni1B Ni 0.04807(6) 0.501499(16) 0.830138(12) 0.01946(13) Uani 1 1 d .
Cl1B Cl 0.1371(3) 0.67410(7) 0.65112(6) 0.0524(6) Uani 0.60 1 d P
N2B N 0.0647(4) 0.53164(10) 0.78456(8) 0.0213(6) Uani 1 1 d .
C3B C 0.0570(5) 0.58094(13) 0.77693(10) 0.0229(8) Uani 1 1 d .
C4B C 0.0821(5) 0.58943(13) 0.73893(11) 0.0241(8) Uani 1 1 d .
C5B C 0.0994(5) 0.54443(13) 0.72254(10) 0.0240(8) Uani 1 1 d .
C6B C 0.0929(5) 0.50927(13) 0.75107(10) 0.0223(7) Uani 1 1 d .
C7B C 0.1363(5) 0.46181(13) 0.74362(10) 0.0222(7) Uani 1 1 d .
C8B C 0.1872(5) 0.43126(13) 0.77455(10) 0.0216(7) Uani 1 1 d .
C9B C 0.3013(5) 0.38895(13) 0.77441(10) 0.0227(8) Uani 1 1 d .
C10B C 0.3388(5) 0.37432(13) 0.81018(11) 0.0238(8) Uani 1 1 d .
C11B C 0.2430(5) 0.40659(12) 0.83286(10) 0.0214(7) Uani 1 1 d .
N12B N 0.1546(4) 0.44269(10) 0.81086(8) 0.0199(6) Uani 1 1 d .
C13B C 0.2253(5) 0.39939(13) 0.87038(10) 0.0239(8) Uani 1 1 d .
C14B C 0.1087(5) 0.42772(13) 0.88982(10) 0.0237(8) Uani 1 1 d .
C15B C 0.0422(6) 0.41420(15) 0.92431(11) 0.0300(9) Uani 1 1 d .
C16B C -0.0849(6) 0.44739(15) 0.93140(12) 0.0306(9) Uani 1 1 d .
C17B C -0.0923(5) 0.48302(14) 0.90253(10) 0.0248(8) Uani 1 1 d .
N18B N 0.0260(4) 0.46985(11) 0.87657(8) 0.0232(7) Uani 1 1 d .
C19B C -0.1783(5) 0.52744(13) 0.90323(10) 0.0229(8) Uani 1 1 d .
C20B C -0.1419(5) 0.56581(13) 0.88020(10) 0.0219(7) Uani 1 1 d .
C21B C -0.1992(5) 0.61531(13) 0.88505(10) 0.0237(8) Uani 1 1 d .
C22B C -0.1353(5) 0.64178(14) 0.85745(11) 0.0259(8) Uani 1 1 d .
C23B C -0.0439(5) 0.60915(13) 0.83449(11) 0.0243(8) Uani 1 1 d .
N24B N -0.0460(4) 0.56228(11) 0.84875(8) 0.0218(6) Uani 1 1 d .
C25B C 0.0229(5) 0.62000(13) 0.79957(10) 0.0226(7) Uani 1 1 d .
C26B C 0.0507(5) 0.66884(13) 0.78358(11) 0.0257(8) Uani 1 1 d .
C27B C 0.0628(5) 0.71017(14) 0.80694(12) 0.0288(8) Uani 1 1 d .
C28B C 0.0928(6) 0.75658(15) 0.79331(13) 0.0348(10) Uani 1 1 d .
C29B C 0.1123(6) 0.76303(16) 0.75580(14) 0.0401(11) Uani 1 1 d .
C30B C 0.1103(6) 0.72352(15) 0.73215(13) 0.0344(10) Uani 1 1 d .
C31B C 0.0818(5) 0.67592(14) 0.74480(11) 0.0284(8) Uani 1 1 d .
C32B C 0.0960(5) 0.63342(13) 0.72104(11) 0.0275(8) Uani 1 1 d .
C33B C 0.1278(6) 0.62748(16) 0.68288(12) 0.0356(10) Uani 1 1 d .
C34B C 0.1524(6) 0.58206(18) 0.66689(14) 0.0351(11) Uani 1 1 d .
C35B C 0.1427(5) 0.53743(14) 0.68631(10) 0.0275(8) Uani 1 1 d .
C36B C 0.1685(5) 0.48669(14) 0.67622(10) 0.0273(8) Uani 1 1 d .
C37B C 0.2043(6) 0.47247(16) 0.64019(11) 0.0351(10) Uani 1 1 d .
C38B C 0.2193(6) 0.42415(17) 0.63037(12) 0.0369(10) Uani 1 1 d .
C39B C 0.1898(6) 0.38800(16) 0.65648(11) 0.0326(9) Uani 1 1 d .
C40B C 0.1569(5) 0.40103(15) 0.69240(11) 0.0276(8) Uani 1 1 d .
C41B C 0.1553(5) 0.44958(14) 0.70400(10) 0.0241(8) Uani 1 1 d .
C42B C 0.3154(6) 0.35742(15) 0.89072(11) 0.0321(9) Uani 1 1 d .
C43B C 0.2687(7) 0.30999(17) 0.88133(17) 0.0456(12) Uani 1 1 d .
C44B C 0.3464(11) 0.2719(2) 0.9038(3) 0.081(3) Uani 1 1 d .
C45B C 0.4719(11) 0.2821(3) 0.9342(2) 0.089(3) Uani 1 1 d .
C46B C 0.5178(9) 0.3287(3) 0.94285(16) 0.071(2) Uani 1 1 d .
C47B C 0.4403(7) 0.3665(2) 0.92164(12) 0.0470(13) Uani 1 1 d .
C48B C -0.3159(5) 0.53526(14) 0.93100(10) 0.0268(8) Uani 1 1 d .
C49B C -0.4853(6) 0.51307(15) 0.92476(12) 0.0316(9) Uani 1 1 d .
C50B C -0.6203(6) 0.52183(17) 0.94828(13) 0.0371(10) Uani 1 1 d .
C51B C -0.5855(7) 0.55274(18) 0.97857(13) 0.0450(12) Uani 1 1 d .
C52B C -0.4179(8) 0.57435(18) 0.98539(13) 0.0440(12) Uani 1 1 d .
C53B C -0.2820(7) 0.56549(17) 0.96163(12) 0.0373(10) Uani 1 1 d .
H54A H -0.153(5) 0.8696(15) 0.7604(11) 0.026(10) Uiso 1 1 d .
H54B H 0.364(6) 0.3739(15) 0.7537(11) 0.030(11) Uiso 1 1 d .
H55B H 0.410(6) 0.3489(17) 0.8191(12) 0.037(12) Uiso 1 1 d .
H55A H -0.093(6) 0.8937(15) 0.8271(11) 0.025(11) Uiso 1 1 d .
H56B H 0.089(6) 0.3843(16) 0.9391(12) 0.034(12) Uiso 1 1 d .
H56A H -0.433(6) 0.8541(16) 0.9430(12) 0.033(12) Uiso 1 1 d .
H57B H -0.135(7) 0.4482(18) 0.9514(14) 0.051(15) Uiso 1 1 d .
H57A H -0.678(6) 0.7969(16) 0.9595(13) 0.040(12) Uiso 1 1 d .
H58B H -0.272(4) 0.6255(12) 0.9039(9) 0.004(8) Uiso 1 1 d .
H58A H -0.797(6) 0.6181(15) 0.9056(12) 0.031(11) Uiso 1 1 d .
H59B H -0.152(5) 0.6755(15) 0.8545(11) 0.024(10) Uiso 1 1 d .
H59A H -0.665(5) 0.5652(13) 0.8601(9) 0.012(9) Uiso 1 1 d .
H60B H 0.064(8) 0.711(2) 0.8382(17) 0.079(19) Uiso 1 1 d .
H60A H -0.457(6) 0.5371(16) 0.8434(13) 0.041(13) Uiso 1 1 d .
H61B H 0.096(6) 0.7836(16) 0.8095(12) 0.031(11) Uiso 1 1 d .
H61A H -0.421(6) 0.4648(16) 0.8125(11) 0.025(11) Uiso 1 1 d .
H62A H -0.382(8) 0.447(2) 0.7468(16) 0.075(18) Uiso 1 1 d .
H62B H 0.125(6) 0.7934(16) 0.7480(11) 0.029(11) Uiso 1 1 d .
H63B H 0.133(7) 0.728(2) 0.7065(15) 0.063(17) Uiso 1 1 d .
H63A H -0.365(8) 0.515(2) 0.7077(16) 0.068(17) Uiso 1 1 d .
H64A H -0.330(8) 0.661(2) 0.6500(19) 0.034(17) Uiso 0.75 1 d P
H65B H 0.217(7) 0.5018(17) 0.6230(13) 0.044(13) Uiso 1 1 d .
H65A H -0.293(7) 0.7399(18) 0.6286(14) 0.050(14) Uiso 1 1 d .
H66A H -0.281(7) 0.8324(18) 0.6137(14) 0.051(15) Uiso 1 1 d .
H66B H 0.225(7) 0.4116(19) 0.6010(15) 0.062(16) Uiso 1 1 d .
H67B H 0.194(6) 0.3504(15) 0.6493(11) 0.030(11) Uiso 1 1 d .
H67A H -0.322(5) 0.8932(14) 0.6548(10) 0.021(10) Uiso 1 1 d .
H68B H 0.139(7) 0.3723(18) 0.7079(14) 0.051(14) Uiso 1 1 d .
H68A H -0.376(7) 0.8735(18) 0.7195(13) 0.051(14) Uiso 1 1 d .
H69B H 0.191(7) 0.3024(17) 0.8610(13) 0.041(14) Uiso 1 1 d .
H69A H -0.309(7) 0.9429(19) 0.8626(15) 0.059(16) Uiso 1 1 d .
H70A H -0.143(8) 1.004(2) 0.8951(16) 0.070(18) Uiso 1 1 d .
H70B H 0.312(8) 0.2483(19) 0.8916(15) 0.043(17) Uiso 1 1 d .
H71B H 0.527(8) 0.259(2) 0.9525(16) 0.065(17) Uiso 1 1 d .
H72B H 0.615(9) 0.338(2) 0.9715(18) 0.09(2) Uiso 1 1 d .
H73A H -0.068(6) 0.8416(16) 0.9420(11) 0.028(11) Uiso 1 1 d .
H73B H 0.43(2) 0.400(6) 0.944(5) 0.38(9) Uiso 1 1 d .
H74B H -0.501(7) 0.4897(19) 0.9030(15) 0.058(16) Uiso 1 1 d .
H74A H -1.035(6) 0.7549(15) 0.9071(12) 0.032(11) Uiso 1 1 d .
H75B H -0.737(8) 0.5006(19) 0.9436(15) 0.062(17) Uiso 1 1 d .
H75A H -1.256(7) 0.7398(18) 0.9480(14) 0.049(15) Uiso 1 1 d .
H76B H -0.666(7) 0.5592(17) 0.9993(14) 0.051(14) Uiso 1 1 d .
H76A H -1.212(7) 0.6913(18) 1.0014(15) 0.059(16) Uiso 1 1 d .
H77B H -0.391(7) 0.5908(18) 1.0064(14) 0.044(14) Uiso 1 1 d .
H77A H -0.886(9) 0.646(2) 1.0115(18) 0.09(2) Uiso 1 1 d .
H78B H -0.153(9) 0.581(2) 0.9613(17) 0.08(2) Uiso 1 1 d .
H78A H -0.699(7) 0.6641(18) 0.9708(14) 0.048(15) Uiso 1 1 d .
Cl1C Cl -0.2750(9) 0.6639(2) 0.62710(14) 0.0598(15) Uani 0.25 1 d P
Cl1D Cl 0.1833(6) 0.58846(12) 0.62027(8) 0.0642(11) Uani 0.40 1 d P
C1S C -0.289(3) 0.6683(7) 0.5383(5) 0.117(7) Uani 0.50 1 d P
H1S H -0.1673 0.6719 0.5319 0.141 Uiso 0.50 1 calc PR
C2S C -0.3882(16) 0.6963(3) 0.5287(3) 0.043(3) Uani 0.50 1 d P
H2S H -0.3498 0.7260 0.5185 0.051 Uiso 0.50 1 calc PR
C3S C -0.5689(16) 0.6877(4) 0.5319(3) 0.058(3) Uiso 0.50 1 d P
H3S H -0.6494 0.7126 0.5222 0.069 Uiso 0.50 1 calc PR
C4S C -0.641(3) 0.6532(6) 0.5451(6) 0.182(13) Uani 0.50 1 d P
H4S H -0.7678 0.6515 0.5469 0.218 Uiso 0.50 1 calc PR
C5S C -0.503(2) 0.6104(5) 0.5593(4) 0.073(4) Uani 0.50 1 d P
H5S H -0.5415 0.5787 0.5656 0.088 Uiso 0.50 1 calc PR
C6S C -0.334(3) 0.6235(5) 0.5613(4) 0.092(5) Uani 0.50 1 d P
H6S H -0.2422 0.6063 0.5762 0.111 Uiso 0.50 1 calc PR
C7S C -0.545(4) 1.0161(11) 0.9681(5) 0.152(9) Uani 0.50 1 d P
H7S H -0.5659 1.0336 0.9453 0.182 Uiso 0.50 1 calc PR
C8S C -0.522(2) 0.9724(6) 0.9674(3) 0.072(4) Uani 0.50 1 d P
H8S H -0.5533 0.9527 0.9461 0.087 Uiso 0.50 1 calc PR
C9S C -0.458(3) 0.9573(7) 0.9959(7) 0.151(10) Uani 0.50 1 d P
H9S H -0.4045 0.9259 0.9962 0.181 Uiso 0.50 1 calc PR
H64B H 0.166(10) 0.580(3) 0.650(2) 0.02(2) Uiso 0.60 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2A Ni1A N18A 178.14(15) . .
N2A Ni1A N24A 88.50(13) . .
N18A Ni1A N24A 91.48(13) . .
N2A Ni1A N12A 89.89(13) . .
N18A Ni1A N12A 90.23(13) . .
N24A Ni1A N12A 176.63(13) . .
C3A N2A C6A 105.7(3) . .
C3A N2A Ni1A 128.0(3) . .
C6A N2A Ni1A 126.4(3) . .
N2A C3A C25A 130.1(3) . .
N2A C3A C4A 110.6(3) . .
C25A C3A C4A 119.3(3) . .
C5A C4A C32A 124.4(4) . .
C5A C4A C3A 106.8(3) . .
C32A C4A C3A 128.7(4) . .
C35A C5A C4A 124.3(4) . .
C35A C5A C6A 128.2(4) . .
C4A C5A C6A 106.9(3) . .
C7A C6A N2A 130.3(3) . .
C7A C6A C5A 118.9(3) . .
N2A C6A C5A 110.0(3) . .
C6A C7A C8A 117.0(3) . .
C6A C7A C41A 115.9(3) . .
C8A C7A C41A 126.3(3) . .
N12A C8A C7A 123.7(3) . .
N12A C8A C9A 109.8(3) . .
C7A C8A C9A 125.7(3) . .
C10A C9A C8A 107.8(3) . .
C9A C10A C11A 106.6(4) . .
C13A C11A N12A 125.1(3) . .
C13A C11A C10A 124.0(4) . .
N12A C11A C10A 110.4(3) . .
C8A N12A C11A 105.2(3) . .
C8A N12A Ni1A 129.1(3) . .
C11A N12A Ni1A 124.8(2) . .
C11A C13A C14A 121.5(4) . .
C11A C13A C42A 121.2(4) . .
C14A C13A C42A 116.9(3) . .
N18A C14A C13A 124.2(3) . .
N18A C14A C15A 110.3(3) . .
C13A C14A C15A 125.2(4) . .
C16A C15A C14A 107.7(4) . .
C15A C16A C17A 106.4(4) . .
N18A C17A C19A 124.3(4) . .
N18A C17A C16A 110.3(3) . .
C19A C17A C16A 124.5(4) . .
C14A N18A C17A 105.3(3) . .
C14A N18A Ni1A 128.5(3) . .
C17A N18A Ni1A 125.9(3) . .
C20A C19A C17A 122.4(4) . .
C20A C19A C48A 118.9(3) . .
C17A C19A C48A 118.7(4) . .
C19A C20A N24A 125.5(3) . .
C19A C20A C21A 124.5(4) . .
N24A C20A C21A 109.9(3) . .
C22A C21A C20A 107.5(3) . .
C21A C22A C23A 107.7(3) . .
N24A C23A C25A 122.9(3) . .
N24A C23A C22A 109.7(3) . .
C25A C23A C22A 126.9(3) . .
C23A N24A C20A 105.1(3) . .
C23A N24A Ni1A 130.4(2) . .
C20A N24A Ni1A 124.4(2) . .
C3A C25A C23A 116.9(3) . .
C3A C25A C26A 115.4(3) . .
C23A C25A C26A 127.6(3) . .
C27A C26A C31A 117.0(3) . .
C27A C26A C25A 120.0(4) . .
C31A C26A C25A 122.8(3) . .
C28A C27A C26A 122.1(4) . .
C29A C28A C27A 120.0(4) . .
C30A C29A C28A 120.5(4) . .
C29A C30A C31A 121.4(4) . .
C30A C31A C26A 119.0(4) . .
C30A C31A C32A 121.9(4) . .
C26A C31A C32A 119.0(3) . .
C4A C32A C33A 112.4(4) . .
C4A C32A C31A 113.9(4) . .
C33A C32A C31A 133.6(4) . .
C34A C33A C32A 123.1(4) . .
C34A C33A Cl1A 115.4(3) . .
C32A C33A Cl1A 121.6(3) . .
C33A C34A C35A 122.5(4) . .
C33A C34A Cl1C 116.1(4) . .
C35A C34A Cl1C 121.1(4) . .
C5A C35A C34A 113.2(4) . .
C5A C35A C36A 114.4(3) . .
C34A C35A C36A 132.4(4) . .
C37A C36A C41A 119.4(4) . .
C37A C36A C35A 122.0(4) . .
C41A C36A C35A 118.6(3) . .
C38A C37A C36A 121.0(4) . .
C37A C38A C39A 120.2(4) . .
C38A C39A C40A 120.1(4) . .
C39A C40A C41A 121.8(4) . .
C40A C41A C36A 117.1(4) . .
C40A C41A C7A 120.3(4) . .
C36A C41A C7A 122.6(3) . .
C43A C42A C47A 118.5(4) . .
C43A C42A C13A 121.5(4) . .
C47A C42A C13A 119.9(4) . .
C42A C43A C44A 119.2(5) . .
C45A C44A C43A 121.3(5) . .
C44A C45A C46A 119.7(5) . .
C45A C46A C47A 120.2(5) . .
C46A C47A C42A 121.0(5) . .
C49A C48A C53A 119.0(4) . .
C49A C48A C19A 119.4(3) . .
C53A C48A C19A 121.5(4) . .
C48A C49A C50A 121.0(4) . .
C51A C50A C49A 119.3(5) . .
C50A C51A C52A 120.3(4) . .
C53A C52A C51A 120.0(5) . .
C52A C53A C48A 120.4(5) . .
N2B Ni1B N18B 178.71(14) . .
N2B Ni1B N24B 88.70(13) . .
N18B Ni1B N24B 91.50(13) . .
N2B Ni1B N12B 89.56(12) . .
N18B Ni1B N12B 90.30(12) . .
N24B Ni1B N12B 176.74(13) . .
C3B N2B C6B 105.6(3) . .
C3B N2B Ni1B 127.5(2) . .
C6B N2B Ni1B 126.9(2) . .
N2B C3B C25B 130.4(3) . .
N2B C3B C4B 110.3(3) . .
C25B C3B C4B 119.2(3) . .
C32B C4B C5B 124.8(4) . .
C32B C4B C3B 128.2(4) . .
C5B C4B C3B 106.9(3) . .
C4B C5B C35B 124.4(3) . .
C4B C5B C6B 106.8(3) . .
C35B C5B C6B 128.0(4) . .
C7B C6B N2B 130.3(3) . .
C7B C6B C5B 118.8(3) . .
N2B C6B C5B 110.3(3) . .
C6B C7B C8B 117.2(3) . .
C6B C7B C41B 116.5(3) . .
C8B C7B C41B 125.4(3) . .
N12B C8B C7B 123.4(3) . .
N12B C8B C9B 109.9(3) . .
C7B C8B C9B 126.1(3) . .
C10B C9B C8B 107.7(3) . .
C9B C10B C11B 106.9(3) . .
C13B C11B N12B 125.1(3) . .
C13B C11B C10B 124.3(3) . .
N12B C11B C10B 110.2(3) . .
C8B N12B C11B 105.1(3) . .
C8B N12B Ni1B 129.3(2) . .
C11B N12B Ni1B 124.7(2) . .
C11B C13B C14B 122.0(3) . .
C11B C13B C42B 120.8(3) . .
C14B C13B C42B 116.9(3) . .
N18B C14B C13B 124.8(3) . .
N18B C14B C15B 110.1(3) . .
C13B C14B C15B 124.8(3) . .
C16B C15B C14B 106.9(4) . .
C15B C16B C17B 107.8(4) . .
C19B C17B N18B 124.4(3) . .
C19B C17B C16B 125.6(4) . .
N18B C17B C16B 109.2(3) . .
C14B N18B C17B 105.9(3) . .
C14B N18B Ni1B 128.1(2) . .
C17B N18B Ni1B 125.7(3) . .
C17B C19B C20B 123.3(3) . .
C17B C19B C48B 118.7(3) . .
C20B C19B C48B 118.1(3) . .
C19B C20B N24B 125.2(3) . .
C19B C20B C21B 124.8(3) . .
N24B C20B C21B 110.0(3) . .
C22B C21B C20B 107.0(3) . .
C21B C22B C23B 107.7(3) . .
N24B C23B C25B 122.6(3) . .
N24B C23B C22B 110.2(3) . .
C25B C23B C22B 126.9(3) . .
C23B N24B C20B 105.1(3) . .
C23B N24B Ni1B 130.6(2) . .
C20B N24B Ni1B 124.3(2) . .
C3B C25B C23B 117.0(3) . .
C3B C25B C26B 115.7(3) . .
C23B C25B C26B 127.2(3) . .
C27B C26B C31B 117.4(3) . .
C27B C26B C25B 120.0(4) . .
C31B C26B C25B 122.4(3) . .
C28B C27B C26B 122.0(4) . .
C29B C28B C27B 119.8(4) . .
C30B C29B C28B 120.4(4) . .
C29B C30B C31B 121.7(4) . .
C30B C31B C26B 118.6(4) . .
C30B C31B C32B 122.2(4) . .
C26B C31B C32B 119.0(3) . .
C4B C32B C33B 112.1(4) . .
C4B C32B C31B 114.6(3) . .
C33B C32B C31B 133.3(3) . .
C34B C33B C32B 122.8(4) . .
C34B C33B Cl1B 112.1(3) . .
C32B C33B Cl1B 125.1(3) . .
C33B C34B C35B 123.8(4) . .
C33B C34B Cl1D 110.2(3) . .
C35B C34B Cl1D 125.9(4) . .
C5B C35B C34B 111.8(4) . .
C5B C35B C36B 114.5(3) . .
C34B C35B C36B 133.7(4) . .
C37B C36B C41B 118.5(4) . .
C37B C36B C35B 122.5(4) . .
C41B C36B C35B 119.0(3) . .
C38B C37B C36B 122.1(4) . .
C37B C38B C39B 119.3(4) . .
C40B C39B C38B 119.8(4) . .
C39B C40B C41B 122.2(4) . .
C40B C41B C36B 117.7(3) . .
C40B C41B C7B 120.5(3) . .
C36B C41B C7B 121.8(3) . .
C43B C42B C47B 119.6(4) . .
C43B C42B C13B 121.3(4) . .
C47B C42B C13B 118.9(4) . .
C42B C43B C44B 118.6(7) . .
C45B C44B C43B 120.4(7) . .
C46B C45B C44B 120.2(6) . .
C45B C46B C47B 120.2(7) . .
C46B C47B C42B 120.9(6) . .
C53B C48B C49B 119.0(4) . .
C53B C48B C19B 122.1(4) . .
C49B C48B C19B 118.9(3) . .
C50B C49B C48B 120.8(4) . .
C49B C50B C51B 119.6(5) . .
C52B C51B C50B 120.2(4) . .
C51B C52B C53B 120.1(5) . .
C48B C53B C52B 120.3(5) . .
C2S C1S C6S 123.8(18) . .
C1S C2S C3S 118.9(12) . .
C4S C3S C2S 129.4(17) . .
C3S C4S C5S 114.4(17) . .
C6S C5S C4S 113.0(12) . .
C5S C6S C1S 116.8(13) . .
C8S C7S C9S 120.9(18) . 3_477
C8S C7S C9S 33.1(9) . .
C9S C7S C9S 88.9(13) 3_477 .
C9S C8S C7S 112.3(16) . .
C8S C9S C7S 124.5(19) . 3_477
C8S C9S C7S 34.6(11) . .
C7S C9S C7S 91.1(13) 3_477 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A N2A 1.857(3) .
Ni1A N18A 1.905(3) .
Ni1A N24A 1.944(3) .
Ni1A N12A 1.948(3) .
Cl1A C33A 1.751(4) .
N2A C3A 1.375(5) .
N2A C6A 1.386(5) .
C3A C25A 1.387(5) .
C3A C4A 1.412(5) .
C4A C5A 1.379(5) .
C4A C32A 1.384(5) .
C5A C35A 1.376(5) .
C5A C6A 1.415(5) .
C6A C7A 1.381(5) .
C7A C8A 1.420(5) .
C7A C41A 1.477(5) .
C8A N12A 1.381(5) .
C8A C9A 1.438(5) .
C9A C10A 1.352(6) .
C10A C11A 1.435(5) .
C11A C13A 1.388(5) .
C11A N12A 1.390(5) .
C13A C14A 1.415(5) .
C13A C42A 1.482(6) .
C14A N18A 1.371(5) .
C14A C15A 1.422(5) .
C15A C16A 1.352(6) .
C16A C17A 1.432(6) .
C17A N18A 1.382(5) .
C17A C19A 1.396(5) .
C19A C20A 1.388(5) .
C19A C48A 1.494(5) .
C20A N24A 1.396(5) .
C20A C21A 1.432(5) .
C21A C22A 1.344(6) .
C22A C23A 1.436(5) .
C23A N24A 1.390(5) .
C23A C25A 1.421(5) .
C25A C26A 1.486(5) .
C26A C27A 1.408(5) .
C26A C31A 1.444(6) .
C27A C28A 1.387(6) .
C28A C29A 1.375(7) .
C29A C30A 1.374(7) .
C30A C31A 1.406(5) .
C31A C32A 1.470(6) .
C32A C33A 1.419(6) .
C33A C34A 1.405(6) .
C34A C35A 1.412(6) .
C34A Cl1C 1.762(6) .
C35A C36A 1.462(6) .
C36A C37A 1.405(5) .
C36A C41A 1.437(6) .
C37A C38A 1.377(7) .
C38A C39A 1.382(7) .
C39A C40A 1.389(6) .
C40A C41A 1.406(5) .
C42A C43A 1.398(6) .
C42A C47A 1.404(7) .
C43A C44A 1.409(7) .
C44A C45A 1.370(9) .
C45A C46A 1.380(8) .
C46A C47A 1.388(7) .
C48A C49A 1.392(6) .
C48A C53A 1.392(6) .
C49A C50A 1.393(6) .
C50A C51A 1.386(7) .
C51A C52A 1.390(7) .
C52A C53A 1.387(6) .
Ni1B N2B 1.852(3) .
Ni1B N18B 1.905(3) .
Ni1B N24B 1.951(3) .
Ni1B N12B 1.952(3) .
Cl1B C33B 1.722(4) .
N2B C3B 1.381(4) .
N2B C6B 1.386(4) .
C3B C25B 1.385(5) .
C3B C4B 1.417(5) .
C4B C32B 1.377(5) .
C4B C5B 1.381(5) .
C5B C35B 1.385(5) .
C5B C6B 1.414(5) .
C6B C7B 1.374(5) .
C7B C8B 1.417(5) .
C7B C41B 1.485(5) .
C8B N12B 1.387(4) .
C8B C9B 1.435(5) .
C9B C10B 1.353(5) .
C10B C11B 1.435(5) .
C11B C13B 1.384(5) .
C11B N12B 1.393(5) .
C13B C14B 1.396(5) .
C13B C42B 1.489(5) .
C14B N18B 1.373(5) .
C14B C15B 1.427(5) .
C15B C16B 1.349(6) .
C16B C17B 1.425(5) .
C17B C19B 1.376(5) .
C17B N18B 1.386(5) .
C19B C20B 1.383(5) .
C19B C48B 1.507(5) .
C20B N24B 1.394(4) .
C20B C21B 1.439(5) .
C21B C22B 1.352(5) .
C22B C23B 1.431(5) .
C23B N24B 1.386(5) .
C23B C25B 1.424(5) .
C25B C26B 1.481(5) .
C26B C27B 1.411(5) .
C26B C31B 1.449(5) .
C27B C28B 1.391(6) .
C28B C29B 1.383(7) .
C29B C30B 1.378(6) .
C30B C31B 1.406(5) .
C31B C32B 1.456(6) .
C32B C33B 1.425(6) .
C33B C34B 1.393(7) .
C34B C35B 1.416(6) .
C34B Cl1D 1.724(5) .
C35B C36B 1.457(5) .
C36B C37B 1.403(5) .
C36B C41B 1.438(5) .
C37B C38B 1.380(6) .
C38B C39B 1.398(6) .
C39B C40B 1.385(5) .
C40B C41B 1.397(5) .
C42B C43B 1.381(7) .
C42B C47B 1.400(7) .
C43B C44B 1.411(8) .
C44B C45B 1.394(12) .
C45B C46B 1.353(12) .
C46B C47B 1.381(7) .
C48B C53B 1.384(6) .
C48B C49B 1.391(6) .
C49B C50B 1.388(6) .
C50B C51B 1.387(7) .
C51B C52B 1.374(8) .
C52B C53B 1.400(6) .
C1S C2S 1.10(2) .
C1S C6S 1.535(19) .
C2S C3S 1.370(16) .
C3S C4S 1.204(18) .
C4S C5S 1.61(3) .
C5S C6S 1.296(19) .
C7S C8S 1.21(3) .
C7S C9S 1.48(3) 3_477
C7S C9S 1.98(3) .
C8S C9S 1.17(3) .
C9S C7S 1.48(3) 3_477
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
N18A Ni1A N2A C3A -104(4) . .
N24A Ni1A N2A C3A -14.7(3) . .
N12A Ni1A N2A C3A 162.4(3) . .
N18A Ni1A N2A C6A 77(4) . .
N24A Ni1A N2A C6A 166.4(3) . .
N12A Ni1A N2A C6A -16.5(3) . .
C6A N2A C3A C25A -176.9(4) . .
Ni1A N2A C3A C25A 4.0(6) . .
C6A N2A C3A C4A 1.4(4) . .
Ni1A N2A C3A C4A -177.7(3) . .
N2A C3A C4A C5A -2.4(4) . .
C25A C3A C4A C5A 176.1(3) . .
N2A C3A C4A C32A 174.4(4) . .
C25A C3A C4A C32A -7.1(6) . .
C32A C4A C5A C35A -2.7(7) . .
C3A C4A C5A C35A 174.3(4) . .
C32A C4A C5A C6A -174.6(4) . .
C3A C4A C5A C6A 2.4(4) . .
C3A N2A C6A C7A -169.6(4) . .
Ni1A N2A C6A C7A 9.5(6) . .
C3A N2A C6A C5A 0.1(4) . .
Ni1A N2A C6A C5A 179.2(3) . .
C35A C5A C6A C7A -2.0(6) . .
C4A C5A C6A C7A 169.5(4) . .
C35A C5A C6A N2A -173.1(4) . .
C4A C5A C6A N2A -1.6(5) . .
N2A C6A C7A C8A 10.1(6) . .
C5A C6A C7A C8A -158.9(4) . .
N2A C6A C7A C41A -179.9(4) . .
C5A C6A C7A C41A 11.1(5) . .
C6A C7A C8A N12A -16.0(6) . .
C41A C7A C8A N12A 175.1(4) . .
C6A C7A C8A C9A 153.5(4) . .
C41A C7A C8A C9A -15.3(6) . .
N12A C8A C9A C10A -0.2(4) . .
C7A C8A C9A C10A -170.9(4) . .
C8A C9A C10A C11A -1.6(4) . .
C9A C10A C11A C13A -169.0(4) . .
C9A C10A C11A N12A 2.9(5) . .
C7A C8A N12A C11A 172.9(4) . .
C9A C8A N12A C11A 1.9(4) . .
C7A C8A N12A Ni1A 3.4(5) . .
C9A C8A N12A Ni1A -167.6(3) . .
C13A C11A N12A C8A 168.9(4) . .
C10A C11A N12A C8A -2.9(4) . .
C13A C11A N12A Ni1A -21.0(5) . .
C10A C11A N12A Ni1A 167.1(3) . .
N2A Ni1A N12A C8A 11.0(3) . .
N18A Ni1A N12A C8A -167.2(3) . .
N24A Ni1A N12A C8A 72(2) . .
N2A Ni1A N12A C11A -156.6(3) . .
N18A Ni1A N12A C11A 25.2(3) . .
N24A Ni1A N12A C11A -95(2) . .
N12A C11A C13A C14A -2.3(6) . .
C10A C11A C13A C14A 168.5(4) . .
N12A C11A C13A C42A -175.3(4) . .
C10A C11A C13A C42A -4.6(6) . .
C11A C13A C14A N18A 13.7(6) . .
C42A C13A C14A N18A -173.0(4) . .
C11A C13A C14A C15A -159.5(4) . .
C42A C13A C14A C15A 13.9(6) . .
N18A C14A C15A C16A -1.6(5) . .
C13A C14A C15A C16A 172.4(4) . .
C14A C15A C16A C17A 2.6(5) . .
C15A C16A C17A N18A -2.8(5) . .
C15A C16A C17A C19A 166.4(4) . .
C13A C14A N18A C17A -174.2(4) . .
C15A C14A N18A C17A -0.2(5) . .
C13A C14A N18A Ni1A -0.4(6) . .
C15A C14A N18A Ni1A 173.7(3) . .
C19A C17A N18A C14A -167.5(4) . .
C16A C17A N18A C14A 1.8(5) . .
C19A C17A N18A Ni1A 18.5(6) . .
C16A C17A N18A Ni1A -172.3(3) . .
N2A Ni1A N18A C14A -109(4) . .
N24A Ni1A N18A C14A 161.6(3) . .
N12A Ni1A N18A C14A -15.5(3) . .
N2A Ni1A N18A C17A 64(4) . .
N24A Ni1A N18A C17A -25.7(3) . .
N12A Ni1A N18A C17A 157.2(3) . .
N18A C17A C19A C20A 5.5(6) . .
C16A C17A C19A C20A -162.2(4) . .
N18A C17A C19A C48A -175.7(4) . .
C16A C17A C19A C48A 16.5(6) . .
C17A C19A C20A N24A -13.4(6) . .
C48A C19A C20A N24A 167.8(4) . .
C17A C19A C20A C21A 165.6(4) . .
C48A C19A C20A C21A -13.2(6) . .
C19A C20A C21A C22A -178.6(4) . .
N24A C20A C21A C22A 0.6(5) . .
C20A C21A C22A C23A -2.0(4) . .
C21A C22A C23A N24A 2.8(4) . .
C21A C22A C23A C25A -169.6(4) . .
C25A C23A N24A C20A 170.4(4) . .
C22A C23A N24A C20A -2.3(4) . .
C25A C23A N24A Ni1A -6.2(5) . .
C22A C23A N24A Ni1A -179.0(3) . .
C19A C20A N24A C23A -179.7(4) . .
C21A C20A N24A C23A 1.1(4) . .
C19A C20A N24A Ni1A -2.8(5) . .
C21A C20A N24A Ni1A 178.0(3) . .
N2A Ni1A N24A C23A 16.1(3) . .
N18A Ni1A N24A C23A -165.8(3) . .
N12A Ni1A N24A C23A -45(2) . .
N2A Ni1A N24A C20A -160.0(3) . .
N18A Ni1A N24A C20A 18.2(3) . .
N12A Ni1A N24A C20A 139(2) . .
N2A C3A C25A C23A 12.1(6) . .
C4A C3A C25A C23A -166.1(3) . .
N2A C3A C25A C26A -170.9(4) . .
C4A C3A C25A C26A 10.9(5) . .
N24A C23A C25A C3A -10.3(6) . .
C22A C23A C25A C3A 161.2(4) . .
N24A C23A C25A C26A 173.1(4) . .
C22A C23A C25A C26A -15.5(6) . .
C3A C25A C26A C27A 165.7(4) . .
C23A C25A C26A C27A -17.6(6) . .
C3A C25A C26A C31A -8.7(5) . .
C23A C25A C26A C31A 168.0(4) . .
C31A C26A C27A C28A -2.2(6) . .
C25A C26A C27A C28A -176.9(4) . .
C26A C27A C28A C29A -0.9(7) . .
C27A C28A C29A C30A 2.5(7) . .
C28A C29A C30A C31A -1.0(7) . .
C29A C30A C31A C26A -2.1(6) . .
C29A C30A C31A C32A 174.4(4) . .
C27A C26A C31A C30A 3.6(6) . .
C25A C26A C31A C30A 178.2(4) . .
C27A C26A C31A C32A -173.0(4) . .
C25A C26A C31A C32A 1.6(6) . .
C5A C4A C32A C33A -0.7(6) . .
C3A C4A C32A C33A -177.1(4) . .
C5A C4A C32A C31A 175.8(4) . .
C3A C4A C32A C31A -0.5(6) . .
C30A C31A C32A C4A -173.5(4) . .
C26A C31A C32A C4A 3.1(5) . .
C30A C31A C32A C33A 2.1(7) . .
C26A C31A C32A C33A 178.6(4) . .
C4A C32A C33A C34A 2.5(6) . .
C31A C32A C33A C34A -173.1(4) . .
C4A C32A C33A Cl1A -176.4(3) . .
C31A C32A C33A Cl1A 8.0(7) . .
C32A C33A C34A C35A -1.2(7) . .
Cl1A C33A C34A C35A 177.8(3) . .
C32A C33A C34A Cl1C 172.6(4) . .
Cl1A C33A C34A Cl1C -8.4(5) . .
C4A C5A C35A C34A 4.0(6) . .
C6A C5A C35A C34A 174.0(4) . .
C4A C5A C35A C36A -176.0(4) . .
C6A C5A C35A C36A -5.9(6) . .
C33A C34A C35A C5A -2.0(6) . .
Cl1C C34A C35A C5A -175.5(4) . .
C33A C34A C35A C36A 178.0(4) . .
Cl1C C34A C35A C36A 4.5(7) . .
C5A C35A C36A C37A -175.8(4) . .
C34A C35A C36A C37A 4.3(7) . .
C5A C35A C36A C41A 3.8(5) . .
C34A C35A C36A C41A -176.2(4) . .
C41A C36A C37A C38A -3.0(6) . .
C35A C36A C37A C38A 176.5(4) . .
C36A C37A C38A C39A -2.3(7) . .
C37A C38A C39A C40A 3.5(7) . .
C38A C39A C40A C41A 0.7(6) . .
C39A C40A C41A C36A -5.8(6) . .
C39A C40A C41A C7A 176.0(4) . .
C37A C36A C41A C40A 6.9(6) . .
C35A C36A C41A C40A -172.7(4) . .
C37A C36A C41A C7A -174.9(4) . .
C35A C36A C41A C7A 5.5(6) . .
C6A C7A C41A C40A 164.9(4) . .
C8A C7A C41A C40A -26.1(6) . .
C6A C7A C41A C36A -13.1(5) . .
C8A C7A C41A C36A 155.8(4) . .
C11A C13A C42A C43A 58.5(6) . .
C14A C13A C42A C43A -114.9(5) . .
C11A C13A C42A C47A -123.7(5) . .
C14A C13A C42A C47A 62.9(6) . .
C47A C42A C43A C44A -0.3(7) . .
C13A C42A C43A C44A 177.5(4) . .
C42A C43A C44A C45A 1.0(8) . .
C43A C44A C45A C46A -1.3(9) . .
C44A C45A C46A C47A 0.8(9) . .
C45A C46A C47A C42A 0.0(8) . .
C43A C42A C47A C46A -0.2(7) . .
C13A C42A C47A C46A -178.1(4) . .
C20A C19A C48A C49A -108.5(4) . .
C17A C19A C48A C49A 72.7(5) . .
C20A C19A C48A C53A 69.6(5) . .
C17A C19A C48A C53A -109.2(5) . .
C53A C48A C49A C50A -0.3(6) . .
C19A C48A C49A C50A 177.7(4) . .
C48A C49A C50A C51A 0.6(7) . .
C49A C50A C51A C52A -1.2(7) . .
C50A C51A C52A C53A 1.5(8) . .
C51A C52A C53A C48A -1.2(8) . .
C49A C48A C53A C52A 0.7(7) . .
C19A C48A C53A C52A -177.4(4) . .
N18B Ni1B N2B C3B 114(6) . .
N24B Ni1B N2B C3B 15.0(3) . .
N12B Ni1B N2B C3B -162.2(3) . .
N18B Ni1B N2B C6B -68(6) . .
N24B Ni1B N2B C6B -167.0(3) . .
N12B Ni1B N2B C6B 15.8(3) . .
C6B N2B C3B C25B 176.6(4) . .
Ni1B N2B C3B C25B -5.1(6) . .
C6B N2B C3B C4B -0.6(4) . .
Ni1B N2B C3B C4B 177.7(3) . .
N2B C3B C4B C32B -175.2(4) . .
C25B C3B C4B C32B 7.3(6) . .
N2B C3B C4B C5B 2.0(4) . .
C25B C3B C4B C5B -175.5(3) . .
C32B C4B C5B C35B 3.6(6) . .
C3B C4B C5B C35B -173.7(4) . .
C32B C4B C5B C6B 174.7(4) . .
C3B C4B C5B C6B -2.6(4) . .
C3B N2B C6B C7B 169.7(4) . .
Ni1B N2B C6B C7B -8.7(6) . .
C3B N2B C6B C5B -1.1(4) . .
Ni1B N2B C6B C5B -179.4(3) . .
C4B C5B C6B C7B -169.6(3) . .
C35B C5B C6B C7B 1.1(6) . .
C4B C5B C6B N2B 2.3(4) . .
C35B C5B C6B N2B 173.0(4) . .
N2B C6B C7B C8B -10.5(6) . .
C5B C6B C7B C8B 159.6(3) . .
N2B C6B C7B C41B 179.4(4) . .
C5B C6B C7B C41B -10.5(5) . .
C6B C7B C8B N12B 15.8(5) . .
C41B C7B C8B N12B -175.0(3) . .
C6B C7B C8B C9B -154.1(4) . .
C41B C7B C8B C9B 15.1(6) . .
N12B C8B C9B C10B 0.1(4) . .
C7B C8B C9B C10B 171.1(4) . .
C8B C9B C10B C11B 1.9(4) . .
C9B C10B C11B C13B 170.2(4) . .
C9B C10B C11B N12B -3.2(4) . .
C7B C8B N12B C11B -173.3(3) . .
C9B C8B N12B C11B -2.0(4) . .
C7B C8B N12B Ni1B -3.4(5) . .
C9B C8B N12B Ni1B 167.9(2) . .
C13B C11B N12B C8B -170.1(4) . .
C10B C11B N12B C8B 3.2(4) . .
C13B C11B N12B Ni1B 19.3(5) . .
C10B C11B N12B Ni1B -167.4(2) . .
N2B Ni1B N12B C8B -10.5(3) . .
N18B Ni1B N12B C8B 168.2(3) . .
N24B Ni1B N12B C8B -68(2) . .
N2B Ni1B N12B C11B 157.6(3) . .
N18B Ni1B N12B C11B -23.7(3) . .
N24B Ni1B N12B C11B 100(2) . .
N12B C11B C13B C14B 2.1(6) . .
C10B C11B C13B C14B -170.3(4) . .
N12B C11B C13B C42B 175.5(4) . .
C10B C11B C13B C42B 3.1(6) . .
C11B C13B C14B N18B -11.9(6) . .
C42B C13B C14B N18B 174.5(4) . .
C11B C13B C14B C15B 160.5(4) . .
C42B C13B C14B C15B -13.1(6) . .
N18B C14B C15B C16B 1.8(5) . .
C13B C14B C15B C16B -171.6(4) . .
C14B C15B C16B C17B -2.8(5) . .
C15B C16B C17B C19B -166.8(4) . .
C15B C16B C17B N18B 2.9(5) . .
C13B C14B N18B C17B 173.4(4) . .
C15B C14B N18B C17B 0.1(4) . .
C13B C14B N18B Ni1B -1.3(6) . .
C15B C14B N18B Ni1B -174.6(3) . .
C19B C17B N18B C14B 168.1(4) . .
C16B C17B N18B C14B -1.8(4) . .
C19B C17B N18B Ni1B -17.0(5) . .
C16B C17B N18B Ni1B 173.0(3) . .
N2B Ni1B N18B C14B 99(6) . .
N24B Ni1B N18B C14B -161.7(3) . .
N12B Ni1B N18B C14B 15.5(3) . .
N2B Ni1B N18B C17B -75(6) . .
N24B Ni1B N18B C17B 24.6(3) . .
N12B Ni1B N18B C17B -158.1(3) . .
N18B C17B C19B C20B -6.7(6) . .
C16B C17B C19B C20B 161.6(4) . .
N18B C17B C19B C48B 174.8(3) . .
C16B C17B C19B C48B -16.9(6) . .
C17B C19B C20B N24B 14.1(6) . .
C48B C19B C20B N24B -167.3(3) . .
C17B C19B C20B C21B -166.5(4) . .
C48B C19B C20B C21B 12.1(6) . .
C19B C20B C21B C22B 179.1(4) . .
N24B C20B C21B C22B -1.4(4) . .
C20B C21B C22B C23B 2.0(4) . .
C21B C22B C23B N24B -2.0(4) . .
C21B C22B C23B C25B 171.0(4) . .
C25B C23B N24B C20B -172.3(3) . .
C22B C23B N24B C20B 1.0(4) . .
C25B C23B N24B Ni1B 4.8(5) . .
C22B C23B N24B Ni1B 178.1(3) . .
C19B C20B N24B C23B 179.7(4) . .
C21B C20B N24B C23B 0.2(4) . .
C19B C20B N24B Ni1B 2.3(5) . .
C21B C20B N24B Ni1B -177.1(2) . .
N2B Ni1B N24B C23B -15.4(3) . .
N18B Ni1B N24B C23B 165.9(3) . .
N12B Ni1B N24B C23B 42(2) . .
N2B Ni1B N24B C20B 161.2(3) . .
N18B Ni1B N24B C20B -17.5(3) . .
N12B Ni1B N24B C20B -141(2) . .
N2B C3B C25B C23B -11.6(6) . .
C4B C3B C25B C23B 165.3(3) . .
N2B C3B C25B C26B 171.7(4) . .
C4B C3B C25B C26B -11.3(5) . .
N24B C23B C25B C3B 11.1(5) . .
C22B C23B C25B C3B -161.1(4) . .
N24B C23B C25B C26B -172.7(4) . .
C22B C23B C25B C26B 15.1(6) . .
C3B C25B C26B C27B -164.8(4) . .
C23B C25B C26B C27B 19.0(6) . .
C3B C25B C26B C31B 9.9(5) . .
C23B C25B C26B C31B -166.4(4) . .
C31B C26B C27B C28B 3.7(6) . .
C25B C26B C27B C28B 178.6(4) . .
C26B C27B C28B C29B -0.2(6) . .
C27B C28B C29B C30B -2.9(7) . .
C28B C29B C30B C31B 2.4(7) . .
C29B C30B C31B C26B 1.1(6) . .
C29B C30B C31B C32B -174.2(4) . .
C27B C26B C31B C30B -4.0(5) . .
C25B C26B C31B C30B -178.8(4) . .
C27B C26B C31B C32B 171.4(4) . .
C25B C26B C31B C32B -3.3(6) . .
C5B C4B C32B C33B 1.0(6) . .
C3B C4B C32B C33B 177.7(4) . .
C5B C4B C32B C31B -177.0(4) . .
C3B C4B C32B C31B -0.3(6) . .
C30B C31B C32B C4B 173.7(4) . .
C26B C31B C32B C4B -1.5(5) . .
C30B C31B C32B C33B -3.7(7) . .
C26B C31B C32B C33B -179.0(4) . .
C4B C32B C33B C34B -3.6(6) . .
C31B C32B C33B C34B 173.9(4) . .
C4B C32B C33B Cl1B 175.4(3) . .
C31B C32B C33B Cl1B -7.1(7) . .
C32B C33B C34B C35B 2.1(7) . .
Cl1B C33B C34B C35B -177.0(4) . .
C32B C33B C34B Cl1D 178.9(4) . .
Cl1B C33B C34B Cl1D -0.2(5) . .
C4B C5B C35B C34B -4.9(6) . .
C6B C5B C35B C34B -174.1(4) . .
C4B C5B C35B C36B 175.0(4) . .
C6B C5B C35B C36B 5.8(6) . .
C33B C34B C35B C5B 2.2(6) . .
Cl1D C34B C35B C5B -174.1(4) . .
C33B C34B C35B C36B -177.8(4) . .
Cl1D C34B C35B C36B 5.9(8) . .
C5B C35B C36B C37B 176.9(4) . .
C34B C35B C36B C37B -3.2(7) . .
C5B C35B C36B C41B -2.6(5) . .
C34B C35B C36B C41B 177.4(4) . .
C41B C36B C37B C38B 2.8(7) . .
C35B C36B C37B C38B -176.6(4) . .
C36B C37B C38B C39B 3.0(7) . .
C37B C38B C39B C40B -3.9(7) . .
C38B C39B C40B C41B -1.2(6) . .
C39B C40B C41B C36B 7.0(6) . .
C39B C40B C41B C7B -174.4(4) . .
C37B C36B C41B C40B -7.6(6) . .
C35B C36B C41B C40B 171.8(4) . .
C37B C36B C41B C7B 173.7(4) . .
C35B C36B C41B C7B -6.8(6) . .
C6B C7B C41B C40B -165.0(4) . .
C8B C7B C41B C40B 25.7(6) . .
C6B C7B C41B C36B 13.6(5) . .
C8B C7B C41B C36B -155.6(4) . .
C11B C13B C42B C43B -63.6(5) . .
C14B C13B C42B C43B 110.1(5) . .
C11B C13B C42B C47B 121.0(4) . .
C14B C13B C42B C47B -65.3(5) . .
C47B C42B C43B C44B 1.2(7) . .
C13B C42B C43B C44B -174.1(5) . .
C42B C43B C44B C45B -2.0(9) . .
C43B C44B C45B C46B 1.3(10) . .
C44B C45B C46B C47B 0.1(9) . .
C45B C46B C47B C42B -0.8(8) . .
C43B C42B C47B C46B 0.2(7) . .
C13B C42B C47B C46B 175.6(4) . .
C17B C19B C48B C53B 109.0(5) . .
C20B C19B C48B C53B -69.6(5) . .
C17B C19B C48B C49B -73.9(5) . .
C20B C19B C48B C49B 107.5(4) . .
C53B C48B C49B C50B 1.5(6) . .
C19B C48B C49B C50B -175.7(4) . .
C48B C49B C50B C51B -0.6(6) . .
C49B C50B C51B C52B -0.4(7) . .
C50B C51B C52B C53B 0.4(7) . .
C49B C48B C53B C52B -1.4(7) . .
C19B C48B C53B C52B 175.7(4) . .
C51B C52B C53B C48B 0.5(7) . .
C6S C1S C2S C3S -11(2) . .
C1S C2S C3S C4S 2(2) . .
C2S C3S C4S C5S -2(2) . .
C3S C4S C5S C6S 12(2) . .
C4S C5S C6S C1S -20(2) . .
C2S C1S C6S C5S 22(3) . .
C9S C7S C8S C9S -17(4) 3_477 .
C7S C8S C9S C7S 17(4) . 3_477
C9S C7S C9S C8S 166(3) 3_477 .
C8S C7S C9S C7S -166(3) . 3_477
C9S C7S C9S C7S 0.000(2) 3_477 3_477
