#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:26:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180299 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/13/7151334.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_7151334
loop_
_publ_author_name
'Tillmann Köpke'
'Maren Pink'
'Jeffrey M. Zaleski'
_publ_section_title
;
 Photochemical preparation of pyrrole ring-contracted chlorins by the
 Wolff rearrangement
;
_journal_issue                   22
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              4059
_journal_paper_doi               10.1039/b612776m
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C88 H52 N8 Ni2 O2, 3(C H2 Cl2)'
_chemical_formula_sum            'C91 H58 Cl6 N8 Ni2 O2'
_chemical_formula_weight         1625.57
_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                 102.635(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.111(4)
_cell_length_b                   14.986(4)
_cell_length_c                   27.852(6)
_cell_measurement_reflns_used    2367
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.3
_cell_volume                     7376(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003), XTEL (loc. libr.)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'0.30 degree frames measured for 50 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  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1125
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49219
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         13121
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1018P)²+19.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                7141
_reflns_number_total             13121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612776m.txt
_cod_data_source_block           05168
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7151334
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.82593(4) 0.80725(5) 0.53432(3) 0.0229(2) Uani 1 1 d . . .
O1A O 0.9278(2) 0.8137(3) 0.36964(16) 0.0329(11) Uani 1 1 d . . .
N1A N 0.8962(3) 0.8792(3) 0.57824(19) 0.0259(12) Uani 1 1 d . . .
N2A N 0.7680(3) 0.7926(3) 0.58279(19) 0.0267(12) Uani 1 1 d . . .
N3A N 0.7541(3) 0.7388(3) 0.48999(19) 0.0249(12) Uani 1 1 d . . .
N4A N 0.8861(3) 0.8158(3) 0.48664(18) 0.0230(11) Uani 1 1 d . . .
C1A C 0.9684(3) 0.9021(4) 0.5745(2) 0.0269(14) Uani 1 1 d . . .
C2A C 0.9981(4) 0.9694(4) 0.6096(2) 0.0297(15) Uani 1 1 d . . .
H2AA H 1.0469 0.9957 0.6144 0.036 Uiso 1 1 calc R . .
C3A C 0.9444(4) 0.9887(5) 0.6345(2) 0.0344(16) Uani 1 1 d . . .
H3AA H 0.9475 1.0331 0.6592 0.041 Uiso 1 1 calc R . .
C4A C 0.8817(3) 0.9303(4) 0.6170(2) 0.0270(14) Uani 1 1 d . . .
C5A C 0.8218(3) 0.9154(4) 0.6386(2) 0.0285(15) Uani 1 1 d . . .
C6A C 0.7715(3) 0.8437(4) 0.6249(2) 0.0295(15) Uani 1 1 d . . .
C7A C 0.7233(4) 0.8061(5) 0.6535(2) 0.0334(16) Uani 1 1 d . . .
H7AA H 0.7146 0.8293 0.6835 0.040 Uiso 1 1 calc R . .
C8A C 0.6925(4) 0.7320(5) 0.6304(2) 0.0319(16) Uani 1 1 d . . .
H8AA H 0.6592 0.6922 0.6417 0.038 Uiso 1 1 calc R . .
C9A C 0.7187(3) 0.7238(4) 0.5861(2) 0.0275(14) Uani 1 1 d . . .
C10A C 0.6900(3) 0.6646(4) 0.5475(2) 0.0292(15) Uani 1 1 d . . .
C11A C 0.7026(3) 0.6778(4) 0.5010(2) 0.0276(14) Uani 1 1 d . . .
C12A C 0.6578(4) 0.6402(5) 0.4570(3) 0.0380(17) Uani 1 1 d . . .
H12A H 0.6207 0.5947 0.4547 0.046 Uiso 1 1 calc R . .
C13A C 0.6788(4) 0.6827(5) 0.4192(3) 0.0386(17) Uani 1 1 d . . .
H13A H 0.6565 0.6756 0.3853 0.046 Uiso 1 1 calc R . .
C14A C 0.7405(3) 0.7399(5) 0.4396(2) 0.0283(15) Uani 1 1 d . . .
C15A C 0.7894(3) 0.7795(4) 0.4130(2) 0.0267(14) Uani 1 1 d . . .
C16A C 0.8613(3) 0.8051(4) 0.4368(2) 0.0220(13) Uani 1 1 d . . .
C17A C 0.9267(3) 0.8072(4) 0.4128(2) 0.0251(13) Uani 1 1 d . . .
C18A C 0.9957(3) 0.7951(4) 0.4552(2) 0.0250(14) Uani 1 1 d . . .
H18A H 1.0389 0.8335 0.4509 0.030 Uiso 1 1 calc R . .
C19A C 0.9636(3) 0.8254(4) 0.4973(2) 0.0241(14) Uani 1 1 d . . .
C20A C 1.0054(3) 0.8670(4) 0.5390(2) 0.0242(14) Uani 1 1 d . . .
C21A C 0.8124(4) 0.9678(5) 0.6835(3) 0.0350(16) Uani 1 1 d . . .
C22A C 0.8641(4) 0.9568(6) 0.7282(3) 0.052(2) Uani 1 1 d . . .
H22A H 0.9070 0.9196 0.7300 0.062 Uiso 1 1 calc R . .
C23A C 0.8528(5) 1.0001(7) 0.7699(3) 0.062(3) Uani 1 1 d . . .
H23A H 0.8880 0.9927 0.8004 0.075 Uiso 1 1 calc R . .
C24A C 0.7906(5) 1.0538(7) 0.7670(3) 0.064(3) Uani 1 1 d . . .
H24A H 0.7833 1.0841 0.7955 0.077 Uiso 1 1 calc R . .
C25A C 0.7383(5) 1.0645(5) 0.7230(3) 0.051(2) Uani 1 1 d . . .
H25A H 0.6952 1.1014 0.7214 0.062 Uiso 1 1 calc R . .
C26A C 0.7495(4) 1.0210(5) 0.6813(3) 0.0394(17) Uani 1 1 d . . .
H26A H 0.7137 1.0278 0.6510 0.047 Uiso 1 1 calc R . .
C27A C 0.6395(3) 0.5897(4) 0.5572(2) 0.0287(15) Uani 1 1 d . . .
C28A C 0.5635(4) 0.5969(5) 0.5476(4) 0.060(3) Uani 1 1 d . . .
H28A H 0.5403 0.6499 0.5328 0.072 Uiso 1 1 calc R . .
C29A C 0.5181(4) 0.5283(6) 0.5590(4) 0.070(3) Uani 1 1 d . . .
H29A H 0.4647 0.5355 0.5523 0.083 Uiso 1 1 calc R . .
C30A C 0.5497(4) 0.4517(5) 0.5794(3) 0.0413(18) Uani 1 1 d . . .
H30A H 0.5187 0.4042 0.5862 0.050 Uiso 1 1 calc R . .
C31A C 0.6253(5) 0.4435(6) 0.5898(4) 0.067(3) Uani 1 1 d . . .
H31A H 0.6480 0.3902 0.6047 0.081 Uiso 1 1 calc R . .
C32A C 0.6707(5) 0.5126(6) 0.5791(4) 0.075(3) Uani 1 1 d . . .
H32A H 0.7242 0.5061 0.5872 0.091 Uiso 1 1 calc R . .
C33A C 0.7654(4) 0.7832(5) 0.3581(2) 0.0354(17) Uani 1 1 d . . .
C34A C 0.7431(4) 0.8640(6) 0.3354(3) 0.055(2) Uani 1 1 d . . .
H34A H 0.7468 0.9175 0.3541 0.065 Uiso 1 1 calc R . .
C35A C 0.7150(5) 0.8656(9) 0.2845(4) 0.077(3) Uani 1 1 d . . .
H35A H 0.6989 0.9207 0.2687 0.093 Uiso 1 1 calc R . .
C36A C 0.7102(5) 0.7895(10) 0.2568(4) 0.080(4) Uani 1 1 d . . .
H36A H 0.6916 0.7921 0.2222 0.096 Uiso 1 1 calc R . .
C37A C 0.7321(5) 0.7099(8) 0.2792(3) 0.073(3) Uani 1 1 d . . .
H37A H 0.7295 0.6566 0.2604 0.088 Uiso 1 1 calc R . .
C38A C 0.7585(5) 0.7082(6) 0.3301(3) 0.051(2) Uani 1 1 d . . .
H38A H 0.7723 0.6525 0.3457 0.062 Uiso 1 1 calc R . .
C39A C 1.0892(4) 0.8838(4) 0.5463(3) 0.0338(16) Uani 1 1 d . . .
C40A C 1.1195(4) 0.9357(5) 0.5148(3) 0.0433(19) Uani 1 1 d . . .
H40A H 1.0864 0.9603 0.4867 0.052 Uiso 1 1 calc R . .
C41A C 1.1957(4) 0.9535(5) 0.5223(3) 0.0452(19) Uani 1 1 d . . .
H41A H 1.2147 0.9891 0.4995 0.054 Uiso 1 1 calc R . .
C42A C 1.2448(4) 0.9183(5) 0.5641(3) 0.049(2) Uani 1 1 d . . .
H42A H 1.2975 0.9302 0.5698 0.059 Uiso 1 1 calc R . .
C43A C 1.2159(4) 0.8658(5) 0.5972(3) 0.047(2) Uani 1 1 d . . .
H43A H 1.2488 0.8416 0.6255 0.056 Uiso 1 1 calc R . .
C44A C 1.1384(4) 0.8493(5) 0.5882(3) 0.0374(17) Uani 1 1 d . . .
H44A H 1.1185 0.8142 0.6109 0.045 Uiso 1 1 calc R . .
Ni1B Ni 1.25220(4) 0.69089(6) 0.52717(3) 0.0263(2) Uani 1 1 d . . .
O1B O 1.0196(2) 0.6364(3) 0.37851(17) 0.0351(11) Uani 1 1 d . . .
N1B N 1.2120(3) 0.6359(4) 0.57944(19) 0.0283(12) Uani 1 1 d . . .
N2B N 1.3503(3) 0.6971(4) 0.5694(2) 0.0338(13) Uani 1 1 d . . .
N3B N 1.2910(3) 0.7393(4) 0.4736(2) 0.0307(13) Uani 1 1 d . . .
N4B N 1.1548(3) 0.6904(3) 0.48469(19) 0.0251(11) Uani 1 1 d . . .
C1B C 1.1369(4) 0.6179(4) 0.5806(2) 0.0298(15) Uani 1 1 d . . .
C2B C 1.1333(4) 0.5644(5) 0.6222(2) 0.0330(16) Uani 1 1 d . . .
H2BA H 1.0888 0.5435 0.6314 0.040 Uiso 1 1 calc R . .
C3B C 1.2053(4) 0.5492(5) 0.6460(2) 0.0350(16) Uani 1 1 d . . .
H3BA H 1.2207 0.5144 0.6750 0.042 Uiso 1 1 calc R . .
C4B C 1.2539(4) 0.5935(5) 0.6207(2) 0.0316(15) Uani 1 1 d . . .
C5B C 1.3322(4) 0.5997(5) 0.6372(2) 0.0346(16) Uani 1 1 d . . .
C6B C 1.3745(4) 0.6540(5) 0.6140(3) 0.0383(17) Uani 1 1 d . . .
C7B C 1.4518(4) 0.6780(6) 0.6349(3) 0.052(2) Uani 1 1 d . . .
H7BA H 1.4823 0.6556 0.6646 0.063 Uiso 1 1 calc R . .
C8B C 1.4730(4) 0.7387(6) 0.6044(3) 0.050(2) Uani 1 1 d . . .
H8BA H 1.5205 0.7683 0.6094 0.061 Uiso 1 1 calc R . .
C9B C 1.4107(4) 0.7498(5) 0.5630(3) 0.0378(17) Uani 1 1 d . . .
C10B C 1.4162(4) 0.7924(4) 0.5196(3) 0.0330(16) Uani 1 1 d . . .
C11B C 1.3602(3) 0.7833(4) 0.4768(3) 0.0313(16) Uani 1 1 d . . .
C12B C 1.3665(4) 0.8116(5) 0.4290(3) 0.0358(16) Uani 1 1 d . . .
H12B H 1.4071 0.8445 0.4212 0.043 Uiso 1 1 calc R . .
C13B C 1.3046(4) 0.7831(4) 0.3973(3) 0.0346(16) Uani 1 1 d . . .
H13B H 1.2940 0.7903 0.3626 0.042 Uiso 1 1 calc R . .
C14B C 1.2575(4) 0.7400(4) 0.4249(2) 0.0283(15) Uani 1 1 d . . .
C15B C 1.1829(3) 0.7095(4) 0.4040(2) 0.0254(14) Uani 1 1 d . . .
C16B C 1.1356(3) 0.6903(4) 0.4339(2) 0.0239(13) Uani 1 1 d . . .
C17B C 1.0525(3) 0.6676(4) 0.4173(2) 0.0272(14) Uani 1 1 d . . .
C18B C 1.0195(3) 0.6922(4) 0.4615(2) 0.0255(13) Uani 1 1 d . . .
C19B C 1.0895(3) 0.6830(4) 0.5011(2) 0.0224(13) Uani 1 1 d . . .
C20B C 1.0770(3) 0.6450(4) 0.5435(2) 0.0257(14) Uani 1 1 d . . .
C21B C 1.3689(4) 0.5471(5) 0.6812(3) 0.0381(17) Uani 1 1 d . . .
C22B C 1.3612(4) 0.5707(7) 0.7281(3) 0.055(2) Uani 1 1 d . . .
H22B H 1.3354 0.6241 0.7328 0.067 Uiso 1 1 calc R . .
C23B C 1.3906(4) 0.5174(6) 0.7679(3) 0.055(2) Uani 1 1 d . . .
H23B H 1.3856 0.5349 0.7998 0.066 Uiso 1 1 calc R . .
C24B C 1.4269(4) 0.4395(6) 0.7620(3) 0.050(2) Uani 1 1 d . . .
H24B H 1.4445 0.4014 0.7894 0.061 Uiso 1 1 calc R . .
C25B C 1.4377(4) 0.4170(6) 0.7164(3) 0.056(2) Uani 1 1 d . . .
H25B H 1.4645 0.3640 0.7124 0.067 Uiso 1 1 calc R . .
C26B C 1.4098(4) 0.4712(5) 0.6758(3) 0.0426(18) Uani 1 1 d . . .
H26B H 1.4188 0.4560 0.6445 0.051 Uiso 1 1 calc R . .
C27B C 1.4854(4) 0.8457(5) 0.5209(3) 0.0400(18) Uani 1 1 d . . .
C28B C 1.5048(4) 0.9147(5) 0.5553(3) 0.049(2) Uani 1 1 d . . .
H28B H 1.4716 0.9297 0.5762 0.058 Uiso 1 1 calc R . .
C29B C 1.5717(5) 0.9611(6) 0.5592(4) 0.062(3) Uani 1 1 d . . .
H29B H 1.5846 1.0068 0.5832 0.075 Uiso 1 1 calc R . .
C30B C 1.6195(4) 0.9419(6) 0.5289(4) 0.062(3) Uani 1 1 d . . .
H30B H 1.6654 0.9743 0.5319 0.075 Uiso 1 1 calc R . .
C31B C 1.6017(4) 0.8768(6) 0.4946(4) 0.060(3) Uani 1 1 d . . .
H31B H 1.6348 0.8648 0.4732 0.073 Uiso 1 1 calc R . .
C32B C 1.5350(4) 0.8268(5) 0.4902(3) 0.050(2) Uani 1 1 d . . .
H32B H 1.5236 0.7804 0.4664 0.060 Uiso 1 1 calc R . .
C33B C 1.1569(3) 0.7104(4) 0.3496(2) 0.0284(15) Uani 1 1 d . . .
C34B C 1.1786(4) 0.6442(5) 0.3204(3) 0.0393(17) Uani 1 1 d . . .
H34B H 1.2105 0.5970 0.3352 0.047 Uiso 1 1 calc R . .
C35B C 1.1538(4) 0.6470(5) 0.2699(3) 0.0442(19) Uani 1 1 d . . .
H35B H 1.1691 0.6016 0.2503 0.053 Uiso 1 1 calc R . .
C36B C 1.1075(4) 0.7138(6) 0.2477(3) 0.045(2) Uani 1 1 d . . .
H36B H 1.0900 0.7143 0.2129 0.054 Uiso 1 1 calc R . .
C37B C 1.0864(5) 0.7802(6) 0.2757(3) 0.051(2) Uani 1 1 d . . .
H37B H 1.0547 0.8274 0.2604 0.061 Uiso 1 1 calc R . .
C38B C 1.1117(4) 0.7782(5) 0.3267(3) 0.0431(19) Uani 1 1 d . . .
H38B H 1.0973 0.8247 0.3460 0.052 Uiso 1 1 calc R . .
C39B C 0.9957(4) 0.6164(4) 0.5325(3) 0.0342(16) Uani 1 1 d . . .
C40B C 0.9523(4) 0.5699(5) 0.5587(3) 0.0357(16) Uani 1 1 d . . .
H40B H 0.9720 0.5566 0.5924 0.043 Uiso 1 1 calc R . .
C41B C 0.8809(4) 0.5425(4) 0.5365(3) 0.0319(16) Uani 1 1 d . . .
H41B H 0.8506 0.5135 0.5557 0.038 Uiso 1 1 calc R . .
C42B C 0.8517(4) 0.5561(5) 0.4869(3) 0.0389(17) Uani 1 1 d . . .
H42B H 0.8033 0.5329 0.4720 0.047 Uiso 1 1 calc R . .
C43B C 0.8930(4) 0.6038(4) 0.4586(3) 0.0336(16) Uani 1 1 d . . .
H43B H 0.8731 0.6146 0.4246 0.040 Uiso 1 1 calc R . .
C44B C 0.9640(4) 0.6348(4) 0.4817(2) 0.0312(15) Uani 1 1 d . . .
Cl1 Cl 1.11181(14) 0.41903(18) 0.32290(9) 0.0714(7) Uani 1 1 d . . .
Cl2 Cl 0.99247(14) 0.28695(17) 0.31863(10) 0.0695(7) Uani 1 1 d . . .
C1S C 1.0908(5) 0.3089(6) 0.3389(4) 0.062(2) Uani 1 1 d . . .
H1S1 H 1.1059 0.3013 0.3750 0.074 Uiso 1 1 calc R . .
H1S2 H 1.1200 0.2657 0.3235 0.074 Uiso 1 1 calc R . .
Cl3 Cl 0.8970(2) 0.6880(3) 0.21312(11) 0.1107(11) Uani 1 1 d . . .
Cl4 Cl 0.9151(3) 0.5354(2) 0.27713(12) 0.1268(15) Uani 1 1 d . . .
C2S C 0.9200(9) 0.6465(7) 0.2731(3) 0.109(5) Uani 1 1 d . . .
H2S1 H 0.9720 0.6658 0.2887 0.131 Uiso 1 1 calc R . .
H2S2 H 0.8853 0.6734 0.2921 0.131 Uiso 1 1 calc R . .
Cl5 Cl 1.0595(3) 0.2807(3) 0.1952(2) 0.1119(17) Uani 0.782(4) 1 d PD A 1
Cl6 Cl 0.9519(3) 0.3995(5) 0.1342(2) 0.171(3) Uani 0.782(4) 1 d PD A 1
C3S C 0.9769(17) 0.3533(14) 0.1911(10) 0.121(8) Uani 0.782(4) 1 d PD A 1
H3S1 H 0.9340 0.3181 0.1979 0.146 Uiso 0.782(4) 1 calc PR A 1
H3S2 H 0.9889 0.4011 0.2161 0.146 Uiso 0.782(4) 1 calc PR A 1
Cl5D Cl 1.0168(11) 0.2841(12) 0.1571(8) 0.1119(17) Uani 0.218(4) 1 d PD A 2
Cl6D Cl 1.0212(12) 0.4837(16) 0.1718(7) 0.171(3) Uani 0.218(4) 1 d PD A 2
C3D C 0.995(9) 0.3829(19) 0.191(4) 0.121(8) Uani 0.218(4) 1 d PD A 2
H3D1 H 0.9397 0.3842 0.1886 0.146 Uiso 0.218(4) 1 calc PR A 2
H3D2 H 1.0198 0.3754 0.2259 0.146 Uiso 0.218(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Ni1A N2A 89.6(2) . . ?
N3A Ni1A N1A 178.2(2) . . ?
N2A Ni1A N1A 90.3(2) . . ?
N3A Ni1A N4A 89.9(2) . . ?
N2A Ni1A N4A 177.0(2) . . ?
N1A Ni1A N4A 90.4(2) . . ?
C1A N1A C4A 105.3(5) . . ?
C1A N1A Ni1A 127.4(4) . . ?
C4A N1A Ni1A 126.8(4) . . ?
C9A N2A C6A 105.5(5) . . ?
C9A N2A Ni1A 126.9(4) . . ?
C6A N2A Ni1A 127.3(4) . . ?
C14A N3A C11A 104.8(5) . . ?
C14A N3A Ni1A 127.3(4) . . ?
C11A N3A Ni1A 127.8(4) . . ?
C16A N4A C19A 108.8(5) . . ?
C16A N4A Ni1A 126.1(4) . . ?
C19A N4A Ni1A 124.8(4) . . ?
N1A C1A C20A 124.3(6) . . ?
N1A C1A C2A 110.4(5) . . ?
C20A C1A C2A 125.2(6) . . ?
C3A C2A C1A 107.4(6) . . ?
C3A C2A H2AA 126.3 . . ?
C1A C2A H2AA 126.3 . . ?
C2A C3A C4A 107.6(6) . . ?
C2A C3A H3AA 126.2 . . ?
C4A C3A H3AA 126.2 . . ?
C5A C4A N1A 123.5(6) . . ?
C5A C4A C3A 126.6(6) . . ?
N1A C4A C3A 109.2(5) . . ?
C4A C5A C6A 122.3(6) . . ?
C4A C5A C21A 121.3(6) . . ?
C6A C5A C21A 115.9(6) . . ?
N2A C6A C5A 123.9(6) . . ?
N2A C6A C7A 109.6(6) . . ?
C5A C6A C7A 126.2(6) . . ?
C8A C7A C6A 107.5(6) . . ?
C8A C7A H7AA 126.2 . . ?
C6A C7A H7AA 126.2 . . ?
C7A C8A C9A 107.8(6) . . ?
C7A C8A H8AA 126.1 . . ?
C9A C8A H8AA 126.1 . . ?
N2A C9A C10A 124.1(6) . . ?
N2A C9A C8A 109.6(6) . . ?
C10A C9A C8A 125.5(6) . . ?
C11A C10A C9A 121.2(6) . . ?
C11A C10A C27A 120.4(6) . . ?
C9A C10A C27A 118.2(6) . . ?
C10A C11A N3A 124.1(6) . . ?
C10A C11A C12A 124.7(6) . . ?
N3A C11A C12A 110.6(6) . . ?
C13A C12A C11A 106.2(6) . . ?
C13A C12A H12A 126.9 . . ?
C11A C12A H12A 126.9 . . ?
C12A C13A C14A 107.6(6) . . ?
C12A C13A H13A 126.2 . . ?
C14A C13A H13A 126.2 . . ?
N3A C14A C15A 123.5(6) . . ?
N3A C14A C13A 110.5(6) . . ?
C15A C14A C13A 125.1(6) . . ?
C16A C15A C14A 120.1(6) . . ?
C16A C15A C33A 120.9(6) . . ?
C14A C15A C33A 118.6(5) . . ?
N4A C16A C15A 125.7(5) . . ?
N4A C16A C17A 109.7(5) . . ?
C15A C16A C17A 123.5(6) . . ?
O1A C17A C16A 129.7(5) . . ?
O1A C17A C18A 126.0(5) . . ?
C16A C17A C18A 104.3(5) . . ?
C19A C18A C17A 100.2(5) . . ?
C19A C18A C18B 110.4(5) . . ?
C17A C18A C18B 110.8(5) . . ?
C19A C18A H18A 111.6 . . ?
C17A C18A H18A 111.6 . . ?
C18B C18A H18A 111.6 . . ?
N4A C19A C20A 124.8(6) . . ?
N4A C19A C18A 110.7(5) . . ?
C20A C19A C18A 124.2(5) . . ?
C19A C20A C1A 119.9(5) . . ?
C19A C20A C39A 122.4(6) . . ?
C1A C20A C39A 117.6(5) . . ?
C26A C21A C22A 119.6(7) . . ?
C26A C21A C5A 120.3(6) . . ?
C22A C21A C5A 120.0(6) . . ?
C23A C22A C21A 120.1(8) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24A C23A C22A 119.6(8) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C23A C24A C25A 120.9(8) . . ?
C23A C24A H24A 119.5 . . ?
C25A C24A H24A 119.5 . . ?
C26A C25A C24A 119.4(8) . . ?
C26A C25A H25A 120.3 . . ?
C24A C25A H25A 120.3 . . ?
C21A C26A C25A 120.4(7) . . ?
C21A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C28A C27A C32A 117.3(7) . . ?
C28A C27A C10A 122.6(6) . . ?
C32A C27A C10A 120.0(6) . . ?
C27A C28A C29A 121.6(7) . . ?
C27A C28A H28A 119.2 . . ?
C29A C28A H28A 119.2 . . ?
C30A C29A C28A 120.3(7) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C31A C30A C29A 119.2(7) . . ?
C31A C30A H30A 120.4 . . ?
C29A C30A H30A 120.4 . . ?
C30A C31A C32A 120.4(8) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C27A C32A C31A 121.1(8) . . ?
C27A C32A H32A 119.4 . . ?
C31A C32A H32A 119.4 . . ?
C38A C33A C34A 118.7(7) . . ?
C38A C33A C15A 121.7(7) . . ?
C34A C33A C15A 119.3(7) . . ?
C33A C34A C35A 118.9(9) . . ?
C33A C34A H34A 120.6 . . ?
C35A C34A H34A 120.6 . . ?
C36A C35A C34A 121.4(10) . . ?
C36A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C37A C36A C35A 119.6(9) . . ?
C37A C36A H36A 120.2 . . ?
C35A C36A H36A 120.2 . . ?
C36A C37A C38A 118.8(10) . . ?
C36A C37A H37A 120.6 . . ?
C38A C37A H37A 120.6 . . ?
C33A C38A C37A 122.4(9) . . ?
C33A C38A H38A 118.8 . . ?
C37A C38A H38A 118.8 . . ?
C40A C39A C44A 118.1(6) . . ?
C40A C39A C20A 122.7(6) . . ?
C44A C39A C20A 119.2(6) . . ?
C39A C40A C41A 122.8(7) . . ?
C39A C40A H40A 118.6 . . ?
C41A C40A H40A 118.6 . . ?
C40A C41A C42A 119.0(7) . . ?
C40A C41A H41A 120.5 . . ?
C42A C41A H41A 120.5 . . ?
C43A C42A C41A 119.8(7) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C44A C43A C42A 119.3(7) . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?
C43A C44A C39A 121.0(7) . . ?
C43A C44A H44A 119.5 . . ?
C39A C44A H44A 119.5 . . ?
N4B Ni1B N2B 177.4(2) . . ?
N4B Ni1B N3B 88.0(2) . . ?
N2B Ni1B N3B 90.6(2) . . ?
N4B Ni1B N1B 90.9(2) . . ?
N2B Ni1B N1B 90.6(2) . . ?
N3B Ni1B N1B 176.9(2) . . ?
C4B N1B C1B 104.6(5) . . ?
C4B N1B Ni1B 126.0(4) . . ?
C1B N1B Ni1B 128.7(4) . . ?
C6B N2B C9B 106.0(5) . . ?
C6B N2B Ni1B 127.0(4) . . ?
C9B N2B Ni1B 127.0(5) . . ?
C14B N3B C11B 104.8(5) . . ?
C14B N3B Ni1B 128.1(4) . . ?
C11B N3B Ni1B 127.1(5) . . ?
C19B N4B C16B 107.5(5) . . ?
C19B N4B Ni1B 123.2(4) . . ?
C16B N4B Ni1B 129.1(4) . . ?
C20B C1B N1B 122.3(6) . . ?
C20B C1B C2B 127.3(6) . . ?
N1B C1B C2B 110.3(5) . . ?
C3B C2B C1B 106.6(6) . . ?
C3B C2B H2BA 126.7 . . ?
C1B C2B H2BA 126.7 . . ?
C2B C3B C4B 108.5(6) . . ?
C2B C3B H3BA 125.8 . . ?
C4B C3B H3BA 125.8 . . ?
N1B C4B C5B 125.2(6) . . ?
N1B C4B C3B 110.0(6) . . ?
C5B C4B C3B 124.6(6) . . ?
C6B C5B C4B 121.1(6) . . ?
C6B C5B C21B 120.5(6) . . ?
C4B C5B C21B 118.4(6) . . ?
C5B C6B N2B 126.8(6) . . ?
C5B C6B C7B 123.5(7) . . ?
N2B C6B C7B 109.7(6) . . ?
C8B C7B C6B 107.3(7) . . ?
C8B C7B H7BA 126.4 . . ?
C6B C7B H7BA 126.4 . . ?
C7B C8B C9B 107.4(6) . . ?
C7B C8B H8BA 126.3 . . ?
C9B C8B H8BA 126.3 . . ?
C10B C9B N2B 125.4(6) . . ?
C10B C9B C8B 123.9(6) . . ?
N2B C9B C8B 109.5(6) . . ?
C9B C10B C11B 121.6(6) . . ?
C9B C10B C27B 116.7(6) . . ?
C11B C10B C27B 121.8(6) . . ?
C10B C11B N3B 124.9(6) . . ?
C10B C11B C12B 125.4(6) . . ?
N3B C11B C12B 109.6(6) . . ?
C13B C12B C11B 107.2(6) . . ?
C13B C12B H12B 126.4 . . ?
C11B C12B H12B 126.4 . . ?
C12B C13B C14B 107.6(6) . . ?
C12B C13B H13B 126.2 . . ?
C14B C13B H13B 126.2 . . ?
N3B C14B C13B 110.7(6) . . ?
N3B C14B C15B 125.5(6) . . ?
C13B C14B C15B 123.6(6) . . ?
C16B C15B C14B 119.4(6) . . ?
C16B C15B C33B 121.9(6) . . ?
C14B C15B C33B 118.3(5) . . ?
C15B C16B N4B 125.4(5) . . ?
C15B C16B C17B 125.7(6) . . ?
N4B C16B C17B 108.8(5) . . ?
O1B C17B C16B 128.4(6) . . ?
O1B C17B C18B 127.8(6) . . ?
C16B C17B C18B 103.8(5) . . ?
C19B C18B C44B 101.5(5) . . ?
C19B C18B C17B 98.8(5) . . ?
C44B C18B C17B 124.6(5) . . ?
C19B C18B C18A 109.6(5) . . ?
C44B C18B C18A 113.7(5) . . ?
C17B C18B C18A 106.7(5) . . ?
N4B C19B C20B 129.8(5) . . ?
N4B C19B C18B 113.9(5) . . ?
C20B C19B C18B 113.5(5) . . ?
C19B C20B C1B 120.9(6) . . ?
C19B C20B C39B 106.4(5) . . ?
C1B C20B C39B 129.9(6) . . ?
C26B C21B C22B 118.5(7) . . ?
C26B C21B C5B 119.9(7) . . ?
C22B C21B C5B 121.6(7) . . ?
C23B C22B C21B 120.6(8) . . ?
C23B C22B H22B 119.7 . . ?
C21B C22B H22B 119.7 . . ?
C24B C23B C22B 120.8(8) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 119.4(8) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C24B C25B C26B 120.6(8) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C21B C26B C25B 119.9(8) . . ?
C21B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C32B C27B C28B 118.0(7) . . ?
C32B C27B C10B 122.0(7) . . ?
C28B C27B C10B 119.9(7) . . ?
C29B C28B C27B 120.6(9) . . ?
C29B C28B H28B 119.7 . . ?
C27B C28B H28B 119.7 . . ?
C30B C29B C28B 120.7(9) . . ?
C30B C29B H29B 119.6 . . ?
C28B C29B H29B 119.6 . . ?
C31B C30B C29B 120.0(8) . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 121.0(9) . . ?
C30B C31B H31B 119.5 . . ?
C32B C31B H31B 119.5 . . ?
C27B C32B C31B 119.5(9) . . ?
C27B C32B H32B 120.2 . . ?
C31B C32B H32B 120.2 . . ?
C38B C33B C34B 118.1(6) . . ?
C38B C33B C15B 120.4(6) . . ?
C34B C33B C15B 121.5(6) . . ?
C35B C34B C33B 120.3(7) . . ?
C35B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C36B C35B C34B 120.9(7) . . ?
C36B C35B H35B 119.5 . . ?
C34B C35B H35B 119.5 . . ?
C35B C36B C37B 119.7(7) . . ?
C35B C36B H36B 120.1 . . ?
C37B C36B H36B 120.1 . . ?
C36B C37B C38B 119.7(7) . . ?
C36B C37B H37B 120.2 . . ?
C38B C37B H37B 120.2 . . ?
C33B C38B C37B 121.3(7) . . ?
C33B C38B H38B 119.4 . . ?
C37B C38B H38B 119.4 . . ?
C40B C39B C44B 118.0(6) . . ?
C40B C39B C20B 133.4(6) . . ?
C44B C39B C20B 108.1(6) . . ?
C41B C40B C39B 120.4(7) . . ?
C41B C40B H40B 119.8 . . ?
C39B C40B H40B 119.8 . . ?
C40B C41B C42B 121.6(6) . . ?
C40B C41B H41B 119.2 . . ?
C42B C41B H41B 119.2 . . ?
C41B C42B C43B 120.3(7) . . ?
C41B C42B H42B 119.8 . . ?
C43B C42B H42B 119.8 . . ?
C44B C43B C42B 117.8(7) . . ?
C44B C43B H43B 121.1 . . ?
C42B C43B H43B 121.1 . . ?
C43B C44B C39B 121.7(6) . . ?
C43B C44B C18B 129.7(6) . . ?
C39B C44B C18B 108.6(5) . . ?
Cl1 C1S Cl2 110.4(5) . . ?
Cl1 C1S H1S1 109.6 . . ?
Cl2 C1S H1S1 109.6 . . ?
Cl1 C1S H1S2 109.6 . . ?
Cl2 C1S H1S2 109.6 . . ?
H1S1 C1S H1S2 108.1 . . ?
Cl4 C2S Cl3 114.4(6) . . ?
Cl4 C2S H2S1 108.7 . . ?
Cl3 C2S H2S1 108.7 . . ?
Cl4 C2S H2S2 108.7 . . ?
Cl3 C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
Cl6 C3S Cl5 110.3(8) . . ?
Cl6 C3S H3S1 109.6 . . ?
Cl5 C3S H3S1 109.6 . . ?
Cl6 C3S H3S2 109.6 . . ?
Cl5 C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 108.1 . . ?
Cl6D C3D Cl5D 117(2) . . ?
Cl6D C3D H3D1 108.1 . . ?
Cl5D C3D H3D1 108.1 . . ?
Cl6D C3D H3D2 108.1 . . ?
Cl5D C3D H3D2 108.1 . . ?
H3D1 C3D H3D2 107.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A N3A 1.889(5) . ?
Ni1A N2A 1.896(5) . ?
Ni1A N1A 1.896(5) . ?
Ni1A N4A 1.897(5) . ?
O1A C17A 1.210(7) . ?
N1A C1A 1.377(8) . ?
N1A C4A 1.395(8) . ?
N2A C9A 1.379(8) . ?
N2A C6A 1.389(8) . ?
N3A C14A 1.370(8) . ?
N3A C11A 1.388(8) . ?
N4A C16A 1.371(8) . ?
N4A C19A 1.378(7) . ?
C1A C20A 1.412(9) . ?
C1A C2A 1.424(9) . ?
C2A C3A 1.345(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.432(9) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.369(9) . ?
C5A C6A 1.407(9) . ?
C5A C21A 1.517(9) . ?
C6A C7A 1.419(9) . ?
C7A C8A 1.342(10) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.422(9) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.402(9) . ?
C10A C11A 1.378(9) . ?
C10A C27A 1.508(9) . ?
C11A C12A 1.430(9) . ?
C12A C13A 1.354(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.425(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.404(9) . ?
C15A C16A 1.380(8) . ?
C15A C33A 1.499(9) . ?
C16A C17A 1.482(8) . ?
C17A C18A 1.530(8) . ?
C18A C19A 1.489(9) . ?
C18A C18B 1.600(9) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.389(8) . ?
C20A C39A 1.507(9) . ?
C21A C26A 1.381(9) . ?
C21A C22A 1.395(10) . ?
C22A C23A 1.384(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.373(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(12) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(10) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.348(9) . ?
C27A C32A 1.371(10) . ?
C28A C29A 1.395(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.351(11) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.342(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.394(11) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C38A 1.359(11) . ?
C33A C34A 1.384(11) . ?
C34A C35A 1.398(12) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.368(16) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.364(16) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.393(11) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.373(10) . ?
C39A C44A 1.404(10) . ?
C40A C41A 1.376(9) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.404(11) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.399(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.393(10) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
Ni1B N4B 1.897(5) . ?
Ni1B N2B 1.906(5) . ?
Ni1B N3B 1.924(6) . ?
Ni1B N1B 1.947(5) . ?
O1B C17B 1.208(7) . ?
N1B C4B 1.385(8) . ?
N1B C1B 1.395(8) . ?
N2B C6B 1.383(9) . ?
N2B C9B 1.392(8) . ?
N3B C14B 1.361(8) . ?
N3B C11B 1.401(8) . ?
N4B C19B 1.362(7) . ?
N4B C16B 1.382(8) . ?
C1B C20B 1.386(9) . ?
C1B C2B 1.421(9) . ?
C2B C3B 1.347(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.410(10) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.394(9) . ?
C5B C6B 1.373(10) . ?
C5B C21B 1.487(9) . ?
C6B C7B 1.439(10) . ?
C7B C8B 1.357(11) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.435(10) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.389(10) . ?
C10B C11B 1.394(9) . ?
C10B C27B 1.481(9) . ?
C11B C12B 1.423(10) . ?
C12B C13B 1.336(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.422(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.424(9) . ?
C15B C16B 1.348(8) . ?
C15B C33B 1.486(9) . ?
C16B C17B 1.515(8) . ?
C17B C18B 1.527(9) . ?
C18B C19B 1.493(8) . ?
C18B C44B 1.521(9) . ?
C19B C20B 1.375(9) . ?
C20B C39B 1.499(9) . ?
C21B C26B 1.385(10) . ?
C21B C22B 1.388(10) . ?
C22B C23B 1.375(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.366(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.369(12) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(11) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C32B 1.398(11) . ?
C27B C28B 1.402(11) . ?
C28B C29B 1.379(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.366(13) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.354(13) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.404(11) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C38B 1.371(9) . ?
C33B C34B 1.394(9) . ?
C34B C35B 1.380(10) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.365(11) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.369(11) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.395(10) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.374(10) . ?
C39B C44B 1.433(9) . ?
C40B C41B 1.369(9) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.383(10) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.396(10) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.386(9) . ?
C43B H43B 0.9500 . ?
Cl1 C1S 1.772(9) . ?
Cl2 C1S 1.777(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3 C2S 1.746(9) . ?
Cl4 C2S 1.672(11) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
Cl5 C3S 1.83(3) . ?
Cl6 C3S 1.70(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
Cl5D C3D 1.84(3) . ?
Cl6D C3D 1.70(3) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3A Ni1A N1A C1A -111(7) . . . . ?
N2A Ni1A N1A C1A 163.6(5) . . . . ?
N4A Ni1A N1A C1A -13.4(5) . . . . ?
N3A Ni1A N1A C4A 59(7) . . . . ?
N2A Ni1A N1A C4A -26.4(5) . . . . ?
N4A Ni1A N1A C4A 156.6(5) . . . . ?
N3A Ni1A N2A C9A 25.5(5) . . . . ?
N1A Ni1A N2A C9A -156.3(5) . . . . ?
N4A Ni1A N2A C9A -55(4) . . . . ?
N3A Ni1A N2A C6A -161.2(5) . . . . ?
N1A Ni1A N2A C6A 17.0(5) . . . . ?
N4A Ni1A N2A C6A 119(4) . . . . ?
N2A Ni1A N3A C14A 156.9(5) . . . . ?
N1A Ni1A N3A C14A 71(7) . . . . ?
N4A Ni1A N3A C14A -26.1(5) . . . . ?
N2A Ni1A N3A C11A -21.7(5) . . . . ?
N1A Ni1A N3A C11A -107(7) . . . . ?
N4A Ni1A N3A C11A 155.3(5) . . . . ?
N3A Ni1A N4A C16A 21.8(5) . . . . ?
N2A Ni1A N4A C16A 102(4) . . . . ?
N1A Ni1A N4A C16A -156.5(5) . . . . ?
N3A Ni1A N4A C19A -151.6(5) . . . . ?
N2A Ni1A N4A C19A -72(4) . . . . ?
N1A Ni1A N4A C19A 30.1(5) . . . . ?
C4A N1A C1A C20A -178.7(6) . . . . ?
Ni1A N1A C1A C20A -7.0(9) . . . . ?
C4A N1A C1A C2A -2.1(7) . . . . ?
Ni1A N1A C1A C2A 169.6(4) . . . . ?
N1A C1A C2A C3A -0.6(8) . . . . ?
C20A C1A C2A C3A 176.0(6) . . . . ?
C1A C2A C3A C4A 2.9(8) . . . . ?
C1A N1A C4A C5A -167.2(6) . . . . ?
Ni1A N1A C4A C5A 21.0(9) . . . . ?
C1A N1A C4A C3A 3.9(7) . . . . ?
Ni1A N1A C4A C3A -167.9(4) . . . . ?
C2A C3A C4A C5A 166.4(7) . . . . ?
C2A C3A C4A N1A -4.3(8) . . . . ?
N1A C4A C5A C6A 3.2(10) . . . . ?
C3A C4A C5A C6A -166.3(6) . . . . ?
N1A C4A C5A C21A 174.8(6) . . . . ?
C3A C4A C5A C21A 5.3(10) . . . . ?
C9A N2A C6A C5A 172.9(6) . . . . ?
Ni1A N2A C6A C5A -1.5(9) . . . . ?
C9A N2A C6A C7A -0.7(7) . . . . ?
Ni1A N2A C6A C7A -175.1(4) . . . . ?
C4A C5A C6A N2A -13.0(10) . . . . ?
C21A C5A C6A N2A 175.0(6) . . . . ?
C4A C5A C6A C7A 159.5(6) . . . . ?
C21A C5A C6A C7A -12.5(10) . . . . ?
N2A C6A C7A C8A 1.8(7) . . . . ?
C5A C6A C7A C8A -171.6(6) . . . . ?
C6A C7A C8A C9A -2.1(7) . . . . ?
C6A N2A C9A C10A 169.6(6) . . . . ?
Ni1A N2A C9A C10A -15.9(9) . . . . ?
C6A N2A C9A C8A -0.6(7) . . . . ?
Ni1A N2A C9A C8A 173.9(4) . . . . ?
C7A C8A C9A N2A 1.7(7) . . . . ?
C7A C8A C9A C10A -168.3(6) . . . . ?
N2A C9A C10A C11A -7.6(9) . . . . ?
C8A C9A C10A C11A 161.1(6) . . . . ?
N2A C9A C10A C27A 177.1(6) . . . . ?
C8A C9A C10A C27A -14.2(9) . . . . ?
C9A C10A C11A N3A 11.8(10) . . . . ?
C27A C10A C11A N3A -173.1(6) . . . . ?
C9A C10A C11A C12A -159.0(6) . . . . ?
C27A C10A C11A C12A 16.1(10) . . . . ?
C14A N3A C11A C10A -171.1(6) . . . . ?
Ni1A N3A C11A C10A 7.7(9) . . . . ?
C14A N3A C11A C12A 0.8(7) . . . . ?
Ni1A N3A C11A C12A 179.7(4) . . . . ?
C10A C11A C12A C13A 168.1(7) . . . . ?
N3A C11A C12A C13A -3.8(8) . . . . ?
C11A C12A C13A C14A 5.0(8) . . . . ?
C11A N3A C14A C15A -167.2(6) . . . . ?
Ni1A N3A C14A C15A 13.9(9) . . . . ?
C11A N3A C14A C13A 2.4(7) . . . . ?
Ni1A N3A C14A C13A -176.5(5) . . . . ?
C12A C13A C14A N3A -4.8(8) . . . . ?
C12A C13A C14A C15A 164.6(7) . . . . ?
N3A C14A C15A C16A 12.2(10) . . . . ?
C13A C14A C15A C16A -155.8(7) . . . . ?
N3A C14A C15A C33A -175.0(6) . . . . ?
C13A C14A C15A C33A 16.9(10) . . . . ?
C19A N4A C16A C15A 169.0(6) . . . . ?
Ni1A N4A C16A C15A -5.2(9) . . . . ?
C19A N4A C16A C17A 0.4(7) . . . . ?
Ni1A N4A C16A C17A -173.9(4) . . . . ?
C14A C15A C16A N4A -16.6(10) . . . . ?
C33A C15A C16A N4A 170.7(6) . . . . ?
C14A C15A C16A C17A 150.6(6) . . . . ?
C33A C15A C16A C17A -22.1(9) . . . . ?
N4A C16A C17A O1A -167.4(6) . . . . ?
C15A C16A C17A O1A 23.6(10) . . . . ?
N4A C16A C17A C18A 14.9(6) . . . . ?
C15A C16A C17A C18A -154.0(6) . . . . ?
O1A C17A C18A C19A 159.7(6) . . . . ?
C16A C17A C18A C19A -22.5(6) . . . . ?
O1A C17A C18A C18B -83.7(8) . . . . ?
C16A C17A C18A C18B 94.1(6) . . . . ?
C16A N4A C19A C20A 156.6(6) . . . . ?
Ni1A N4A C19A C20A -29.0(8) . . . . ?
C16A N4A C19A C18A -16.5(7) . . . . ?
Ni1A N4A C19A C18A 157.9(4) . . . . ?
C17A C18A C19A N4A 24.5(6) . . . . ?
C18B C18A C19A N4A -92.4(6) . . . . ?
C17A C18A C19A C20A -148.7(6) . . . . ?
C18B C18A C19A C20A 94.4(7) . . . . ?
N4A C19A C20A C1A 0.9(9) . . . . ?
C18A C19A C20A C1A 173.1(6) . . . . ?
N4A C19A C20A C39A -173.7(6) . . . . ?
C18A C19A C20A C39A -1.5(10) . . . . ?
N1A C1A C20A C19A 17.6(10) . . . . ?
C2A C1A C20A C19A -158.5(6) . . . . ?
N1A C1A C20A C39A -167.6(6) . . . . ?
C2A C1A C20A C39A 16.3(9) . . . . ?
C4A C5A C21A C26A 118.3(7) . . . . ?
C6A C5A C21A C26A -69.6(9) . . . . ?
C4A C5A C21A C22A -66.9(10) . . . . ?
C6A C5A C21A C22A 105.2(8) . . . . ?
C26A C21A C22A C23A -1.0(13) . . . . ?
C5A C21A C22A C23A -175.8(8) . . . . ?
C21A C22A C23A C24A 0.0(14) . . . . ?
C22A C23A C24A C25A 0.8(15) . . . . ?
C23A C24A C25A C26A -0.6(14) . . . . ?
C22A C21A C26A C25A 1.1(11) . . . . ?
C5A C21A C26A C25A 175.9(7) . . . . ?
C24A C25A C26A C21A -0.3(12) . . . . ?
C11A C10A C27A C28A -82.4(9) . . . . ?
C9A C10A C27A C28A 92.9(9) . . . . ?
C11A C10A C27A C32A 101.7(9) . . . . ?
C9A C10A C27A C32A -83.0(9) . . . . ?
C32A C27A C28A C29A -0.9(14) . . . . ?
C10A C27A C28A C29A -176.9(9) . . . . ?
C27A C28A C29A C30A -1.0(16) . . . . ?
C28A C29A C30A C31A 1.9(15) . . . . ?
C29A C30A C31A C32A -1.0(16) . . . . ?
C28A C27A C32A C31A 1.8(15) . . . . ?
C10A C27A C32A C31A 178.0(9) . . . . ?
C30A C31A C32A C27A -0.9(17) . . . . ?
C16A C15A C33A C38A 105.4(8) . . . . ?
C14A C15A C33A C38A -67.3(9) . . . . ?
C16A C15A C33A C34A -80.5(8) . . . . ?
C14A C15A C33A C34A 106.8(8) . . . . ?
C38A C33A C34A C35A -0.6(11) . . . . ?
C15A C33A C34A C35A -174.9(7) . . . . ?
C33A C34A C35A C36A -0.9(13) . . . . ?
C34A C35A C36A C37A 0.9(15) . . . . ?
C35A C36A C37A C38A 0.5(14) . . . . ?
C34A C33A C38A C37A 2.1(12) . . . . ?
C15A C33A C38A C37A 176.2(7) . . . . ?
C36A C37A C38A C33A -2.0(13) . . . . ?
C19A C20A C39A C40A 60.7(9) . . . . ?
C1A C20A C39A C40A -114.0(8) . . . . ?
C19A C20A C39A C44A -123.0(7) . . . . ?
C1A C20A C39A C44A 62.3(8) . . . . ?
C44A C39A C40A C41A 1.3(11) . . . . ?
C20A C39A C40A C41A 177.7(7) . . . . ?
C39A C40A C41A C42A -0.8(12) . . . . ?
C40A C41A C42A C43A 0.2(12) . . . . ?
C41A C42A C43A C44A -0.2(12) . . . . ?
C42A C43A C44A C39A 0.7(11) . . . . ?
C40A C39A C44A C43A -1.3(11) . . . . ?
C20A C39A C44A C43A -177.8(6) . . . . ?
N4B Ni1B N1B C4B 162.6(5) . . . . ?
N2B Ni1B N1B C4B -19.5(5) . . . . ?
N3B Ni1B N1B C4B 93(4) . . . . ?
N4B Ni1B N1B C1B -6.4(6) . . . . ?
N2B Ni1B N1B C1B 171.4(6) . . . . ?
N3B Ni1B N1B C1B -76(4) . . . . ?
N4B Ni1B N2B C6B 138(5) . . . . ?
N3B Ni1B N2B C6B -163.7(6) . . . . ?
N1B Ni1B N2B C6B 13.5(6) . . . . ?
N4B Ni1B N2B C9B -38(5) . . . . ?
N3B Ni1B N2B C9B 20.1(6) . . . . ?
N1B Ni1B N2B C9B -162.7(6) . . . . ?
N4B Ni1B N3B C14B -16.9(5) . . . . ?
N2B Ni1B N3B C14B 165.3(5) . . . . ?
N1B Ni1B N3B C14B 53(4) . . . . ?
N4B Ni1B N3B C11B 161.8(5) . . . . ?
N2B Ni1B N3B C11B -16.0(5) . . . . ?
N1B Ni1B N3B C11B -128(4) . . . . ?
N2B Ni1B N4B C19B -105(5) . . . . ?
N3B Ni1B N4B C19B -163.2(5) . . . . ?
N1B Ni1B N4B C19B 19.6(5) . . . . ?
N2B Ni1B N4B C16B 81(5) . . . . ?
N3B Ni1B N4B C16B 22.0(5) . . . . ?
N1B Ni1B N4B C16B -155.1(5) . . . . ?
C4B N1B C1B C20B -176.3(6) . . . . ?
Ni1B N1B C1B C20B -5.4(9) . . . . ?
C4B N1B C1B C2B -0.3(7) . . . . ?
Ni1B N1B C1B C2B 170.6(4) . . . . ?
C20B C1B C2B C3B 175.2(7) . . . . ?
N1B C1B C2B C3B -0.5(8) . . . . ?
C1B C2B C3B C4B 1.1(8) . . . . ?
C1B N1B C4B C5B -174.0(6) . . . . ?
Ni1B N1B C4B C5B 14.8(10) . . . . ?
C1B N1B C4B C3B 1.0(7) . . . . ?
Ni1B N1B C4B C3B -170.2(4) . . . . ?
C2B C3B C4B N1B -1.3(8) . . . . ?
C2B C3B C4B C5B 173.7(7) . . . . ?
N1B C4B C5B C6B 3.2(11) . . . . ?
C3B C4B C5B C6B -171.1(7) . . . . ?
N1B C4B C5B C21B -177.9(6) . . . . ?
C3B C4B C5B C21B 7.8(11) . . . . ?
C4B C5B C6B N2B -10.3(12) . . . . ?
C21B C5B C6B N2B 170.8(7) . . . . ?
C4B C5B C6B C7B 166.2(7) . . . . ?
C21B C5B C6B C7B -12.7(12) . . . . ?
C9B N2B C6B C5B 175.2(8) . . . . ?
Ni1B N2B C6B C5B -1.7(11) . . . . ?
C9B N2B C6B C7B -1.7(8) . . . . ?
Ni1B N2B C6B C7B -178.5(5) . . . . ?
C5B C6B C7B C8B -174.2(8) . . . . ?
N2B C6B C7B C8B 2.8(10) . . . . ?
C6B C7B C8B C9B -2.7(10) . . . . ?
C6B N2B C9B C10B 168.1(7) . . . . ?
Ni1B N2B C9B C10B -15.0(10) . . . . ?
C6B N2B C9B C8B 0.0(8) . . . . ?
Ni1B N2B C9B C8B 176.8(5) . . . . ?
C7B C8B C9B C10B -166.6(8) . . . . ?
C7B C8B C9B N2B 1.8(10) . . . . ?
N2B C9B C10B C11B -2.1(11) . . . . ?
C8B C9B C10B C11B 164.4(7) . . . . ?
N2B C9B C10B C27B 179.7(6) . . . . ?
C8B C9B C10B C27B -13.8(11) . . . . ?
C9B C10B C11B N3B 6.5(11) . . . . ?
C27B C10B C11B N3B -175.3(6) . . . . ?
C9B C10B C11B C12B -168.8(7) . . . . ?
C27B C10B C11B C12B 9.3(11) . . . . ?
C14B N3B C11B C10B -174.9(6) . . . . ?
Ni1B N3B C11B C10B 6.1(9) . . . . ?
C14B N3B C11B C12B 1.0(7) . . . . ?
Ni1B N3B C11B C12B -177.9(4) . . . . ?
C10B C11B C12B C13B 173.8(7) . . . . ?
N3B C11B C12B C13B -2.2(8) . . . . ?
C11B C12B C13B C14B 2.4(8) . . . . ?
C11B N3B C14B C13B 0.4(7) . . . . ?
Ni1B N3B C14B C13B 179.4(4) . . . . ?
C11B N3B C14B C15B -174.3(6) . . . . ?
Ni1B N3B C14B C15B 4.7(9) . . . . ?
C12B C13B C14B N3B -1.8(8) . . . . ?
C12B C13B C14B C15B 173.0(6) . . . . ?
N3B C14B C15B C16B 10.7(9) . . . . ?
C13B C14B C15B C16B -163.4(6) . . . . ?
N3B C14B C15B C33B -176.6(6) . . . . ?
C13B C14B C15B C33B 9.3(9) . . . . ?
C14B C15B C16B N4B -5.7(9) . . . . ?
C33B C15B C16B N4B -178.1(6) . . . . ?
C14B C15B C16B C17B 172.5(6) . . . . ?
C33B C15B C16B C17B 0.1(10) . . . . ?
C19B N4B C16B C15B 169.7(6) . . . . ?
Ni1B N4B C16B C15B -14.9(9) . . . . ?
C19B N4B C16B C17B -8.8(7) . . . . ?
Ni1B N4B C16B C17B 166.6(4) . . . . ?
C15B C16B C17B O1B 24.8(11) . . . . ?
N4B C16B C17B O1B -156.7(7) . . . . ?
C15B C16B C17B C18B -155.9(6) . . . . ?
N4B C16B C17B C18B 22.6(6) . . . . ?
O1B C17B C18B C19B 154.1(7) . . . . ?
C16B C17B C18B C19B -25.2(6) . . . . ?
O1B C17B C18B C44B 43.5(10) . . . . ?
C16B C17B C18B C44B -135.8(6) . . . . ?
O1B C17B C18B C18A -92.2(8) . . . . ?
C16B C17B C18B C18A 88.4(5) . . . . ?
C19A C18A C18B C19B -73.2(6) . . . . ?
C17A C18A C18B C19B 176.7(5) . . . . ?
C19A C18A C18B C44B 39.6(7) . . . . ?
C17A C18A C18B C44B -70.6(7) . . . . ?
C19A C18A C18B C17B -179.3(5) . . . . ?
C17A C18A C18B C17B 70.6(6) . . . . ?
C16B N4B C19B C20B 150.3(6) . . . . ?
Ni1B N4B C19B C20B -25.5(9) . . . . ?
C16B N4B C19B C18B -9.4(7) . . . . ?
Ni1B N4B C19B C18B 174.9(4) . . . . ?
C44B C18B C19B N4B 150.7(5) . . . . ?
C17B C18B C19B N4B 22.5(6) . . . . ?
C18A C18B C19B N4B -88.8(6) . . . . ?
C44B C18B C19B C20B -12.4(7) . . . . ?
C17B C18B C19B C20B -140.6(5) . . . . ?
C18A C18B C19B C20B 108.2(6) . . . . ?
N4B C19B C20B C1B 9.3(10) . . . . ?
C18B C19B C20B C1B 169.0(6) . . . . ?
N4B C19B C20B C39B -153.5(6) . . . . ?
C18B C19B C20B C39B 6.2(7) . . . . ?
N1B C1B C20B C19B 7.0(10) . . . . ?
C2B C1B C20B C19B -168.2(6) . . . . ?
N1B C1B C20B C39B 165.3(6) . . . . ?
C2B C1B C20B C39B -9.9(11) . . . . ?
C6B C5B C21B C26B -75.7(10) . . . . ?
C4B C5B C21B C26B 105.4(8) . . . . ?
C6B C5B C21B C22B 106.4(9) . . . . ?
C4B C5B C21B C22B -72.5(10) . . . . ?
C26B C21B C22B C23B -3.0(12) . . . . ?
C5B C21B C22B C23B 174.9(7) . . . . ?
C21B C22B C23B C24B -1.0(13) . . . . ?
C22B C23B C24B C25B 3.6(13) . . . . ?
C23B C24B C25B C26B -2.2(12) . . . . ?
C22B C21B C26B C25B 4.4(11) . . . . ?
C5B C21B C26B C25B -173.6(7) . . . . ?
C24B C25B C26B C21B -1.8(11) . . . . ?
C9B C10B C27B C32B 120.0(8) . . . . ?
C11B C10B C27B C32B -58.2(10) . . . . ?
C9B C10B C27B C28B -56.8(9) . . . . ?
C11B C10B C27B C28B 125.0(8) . . . . ?
C32B C27B C28B C29B -1.3(11) . . . . ?
C10B C27B C28B C29B 175.6(7) . . . . ?
C27B C28B C29B C30B 1.4(12) . . . . ?
C28B C29B C30B C31B 0.0(13) . . . . ?
C29B C30B C31B C32B -1.3(12) . . . . ?
C28B C27B C32B C31B 0.0(11) . . . . ?
C10B C27B C32B C31B -176.9(7) . . . . ?
C30B C31B C32B C27B 1.4(12) . . . . ?
C16B C15B C33B C38B 72.7(9) . . . . ?
C14B C15B C33B C38B -99.8(7) . . . . ?
C16B C15B C33B C34B -108.6(7) . . . . ?
C14B C15B C33B C34B 78.9(8) . . . . ?
C38B C33B C34B C35B -1.0(10) . . . . ?
C15B C33B C34B C35B -179.7(6) . . . . ?
C33B C34B C35B C36B -0.3(12) . . . . ?
C34B C35B C36B C37B 1.2(12) . . . . ?
C35B C36B C37B C38B -0.8(12) . . . . ?
C34B C33B C38B C37B 1.5(11) . . . . ?
C15B C33B C38B C37B -179.8(7) . . . . ?
C36B C37B C38B C33B -0.6(12) . . . . ?
C19B C20B C39B C40B 174.8(7) . . . . ?
C1B C20B C39B C40B 14.1(12) . . . . ?
C19B C20B C39B C44B 3.2(7) . . . . ?
C1B C20B C39B C44B -157.5(7) . . . . ?
C44B C39B C40B C41B -0.2(10) . . . . ?
C20B C39B C40B C41B -171.1(7) . . . . ?
C39B C40B C41B C42B 3.6(10) . . . . ?
C40B C41B C42B C43B -4.3(10) . . . . ?
C41B C42B C43B C44B 1.3(10) . . . . ?
C42B C43B C44B C39B 2.2(10) . . . . ?
C42B C43B C44B C18B -176.2(6) . . . . ?
C40B C39B C44B C43B -2.8(10) . . . . ?
C20B C39B C44B C43B 170.3(6) . . . . ?
C40B C39B C44B C18B 175.9(6) . . . . ?
C20B C39B C44B C18B -11.0(7) . . . . ?
C19B C18B C44B C43B -167.7(7) . . . . ?
C17B C18B C44B C43B -58.4(10) . . . . ?
C18A C18B C44B C43B 74.7(9) . . . . ?
C19B C18B C44B C39B 13.8(7) . . . . ?
C17B C18B C44B C39B 123.1(6) . . . . ?
C18A C18B C44B C39B -103.8(6) . . . . ?
