#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313415.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_4313415
loop_
_publ_author_name
'Craig J. Medforth'
'Raid E. Haddad'
'Cinzia M. Muzzi'
'Neal R. Dooley'
'Laurent Jaquinod'
'David C. Shyr'
'Daniel J. Nurco'
'Marilyn M. Olmstead'
'Kevin M. Smith'
'Jian-Guo Ma'
'John A. Shelnutt'
_publ_section_title
;
 Unusual Aryl-Porphyrin Rotational Barriers in Peripherally Crowded
 Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2227
_journal_page_last               2241
_journal_paper_doi               10.1021/ic010958a
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        synthetic
_chemical_formula_sum            'C78.46 H43.92 Cl7.71 N4 Ni S8'
_chemical_formula_weight         1638.8
_chemical_name_common
;
Ni(II) octa-(3-thienyl)tetraphenylporphyrin
;
_chemical_name_systematic
;
Ni(II) 5,10,15,20-tetraphenyl-2,3,7,8,12,13-17,18-octakis(3-
thienyl)porphyrin
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   23.1924(15)
_cell_length_b                   23.1924(15)
_cell_length_c                   82.412(7)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      4.3
_cell_volume                     44328(6)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXTL V. 5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'θ - 2θ scans'
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Bruker rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        55.99
_diffrn_reflns_theta_max         55.99
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.314
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
XABS2, S. R. Parkin, B. Moezzi, and H. Hope, J. Appl. Crystallogr., 
1995,
28, 53.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             19897
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         14428
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1567P)²+978.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3495
_reflns_number_gt                9524
_reflns_number_total             14428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010958a_1.cif
_cod_data_source_block           101xj
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        44328.5(54)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4313415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
Ni1 Ni 0.03857(6) 0.56756(6) 0.108399(18) 0.0288(4) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.7500 -0.02322(3) 0.0355(6) Uani 1 2 d S . .
N1 N 0.0695(3) 0.5304(3) 0.12683(10) 0.0335(19) Uani 1 1 d . A .
N2 N -0.0201(3) 0.5999(3) 0.12138(9) 0.0302(18) Uani 1 1 d . A .
N3 N 0.0018(3) 0.5948(3) 0.08930(9) 0.0296(18) Uani 1 1 d . A .
N4 N 0.1038(4) 0.5442(3) 0.09588(9) 0.0342(19) Uani 1 1 d . A .
N5 N 0.4194(3) 0.7453(4) -0.02273(9) 0.037(2) Uani 1 1 d . B .
N6 N 0.5055(3) 0.6690(3) -0.02384(9) 0.0334(19) Uani 1 1 d . B .
C1 C 0.1237(4) 0.5058(4) 0.12781(11) 0.031(2) Uani 1 1 d . A .
C2 C 0.1253(4) 0.4650(4) 0.14111(11) 0.031(2) Uani 1 1 d . . .
C3 C 0.0720(4) 0.4656(4) 0.14839(11) 0.028(2) Uani 1 1 d . A .
C4 C 0.0391(4) 0.5110(4) 0.14029(11) 0.028(2) Uani 1 1 d . . .
C5 C -0.0093(4) 0.5400(4) 0.14596(11) 0.028(2) Uani 1 1 d . A .
C6 C -0.0297(4) 0.5892(4) 0.13768(11) 0.029(2) Uani 1 1 d . . .
C7 C -0.0646(4) 0.6346(4) 0.14469(11) 0.030(2) Uani 1 1 d . A .
C8 C -0.0763(4) 0.6727(4) 0.13269(11) 0.028(2) Uani 1 1 d . . .
C9 C -0.0524(4) 0.6488(4) 0.11757(11) 0.027(2) Uani 1 1 d . A .
C10 C -0.0667(4) 0.6627(4) 0.10170(11) 0.030(2) Uani 1 1 d . . .
C11 C -0.0475(4) 0.6294(4) 0.08864(12) 0.034(2) Uani 1 1 d . A .
C12 C -0.0760(4) 0.6216(4) 0.07331(12) 0.038(2) Uani 1 1 d . . .
C13 C -0.0442(5) 0.5834(5) 0.06457(12) 0.043(3) Uani 1 1 d . A .
C14 C 0.0070(5) 0.5709(4) 0.07419(12) 0.038(2) Uani 1 1 d . . .
C15 C 0.0606(5) 0.5487(4) 0.06879(12) 0.041(3) Uani 1 1 d . A .
C16 C 0.1077(4) 0.5470(4) 0.07927(12) 0.037(2) Uani 1 1 d . . .
C17 C 0.1688(5) 0.5500(4) 0.07455(13) 0.041(3) Uani 1 1 d . A .
C18 C 0.1999(4) 0.5479(4) 0.08872(12) 0.036(2) Uani 1 1 d . . .
C19 C 0.1596(4) 0.5394(4) 0.10194(12) 0.033(2) Uani 1 1 d . A .
C20 C 0.1699(4) 0.5197(4) 0.11763(12) 0.031(2) Uani 1 1 d . . .
C21 C 0.3814(4) 0.7845(5) -0.01574(12) 0.041(3) Uani 1 1 d . . .
C22 C 0.3241(5) 0.7591(5) -0.01481(13) 0.045(3) Uani 1 1 d . . .
C23 C 0.3274(4) 0.7080(5) -0.02314(11) 0.038(3) Uani 1 1 d . B .
C24 C 0.3865(4) 0.6992(5) -0.02780(11) 0.036(2) Uani 1 1 d . . .
C25 C 0.4101(4) 0.6491(5) -0.03492(12) 0.037(2) Uani 1 1 d . B .
C26 C 0.4676(4) 0.6340(5) -0.03215(12) 0.039(3) Uani 1 1 d . . .
C27 C 0.4925(4) 0.5763(5) -0.03365(12) 0.041(3) Uani 1 1 d . B .
C28 C 0.5416(4) 0.5756(5) -0.02420(12) 0.040(3) Uani 1 1 d . . .
C29 C 0.5509(4) 0.6348(5) -0.01925(11) 0.041(3) Uani 1 1 d . B .
C30 C 0.6031(5) 0.6577(5) -0.01316(12) 0.042(3) Uani 1 1 d . . .
C5A C -0.0404(2) 0.5221(3) 0.16112(6) 0.031(2) Uani 1 1 d G . .
C5B C -0.0163(2) 0.5292(3) 0.17643(7) 0.033(2) Uani 1 1 d G A .
H5B H 0.0213 0.5450 0.1775 0.040 Uiso 1 1 calc R . .
C5C C -0.0472(3) 0.5131(3) 0.19016(5) 0.047(3) Uani 1 1 d G A .
H5C H -0.0307 0.5180 0.2006 0.056 Uiso 1 1 calc R . .
C5D C -0.1022(3) 0.4900(3) 0.18859(6) 0.048(3) Uani 1 1 d G A .
H5D H -0.1232 0.4790 0.1980 0.058 Uiso 1 1 calc R . .
C5E C -0.1263(2) 0.4829(3) 0.17328(8) 0.048(3) Uani 1 1 d G A .
H5E H -0.1639 0.4671 0.1722 0.058 Uiso 1 1 calc R . .
C5F C -0.0954(2) 0.4990(3) 0.15955(6) 0.043(3) Uani 1 1 d G A .
H5F H -0.1120 0.4941 0.1491 0.052 Uiso 1 1 calc R . .
C10A C -0.1067(2) 0.7118(2) 0.09836(8) 0.035(2) Uani 1 1 d G A .
C10B C -0.0851(2) 0.7605(3) 0.09062(8) 0.039(3) Uani 1 1 d G . .
H10B H -0.0454 0.7625 0.0878 0.047 Uiso 1 1 calc R A .
C10C C -0.1215(3) 0.8063(2) 0.08698(8) 0.045(3) Uani 1 1 d G A .
H10C H -0.1067 0.8395 0.0817 0.054 Uiso 1 1 calc R . .
C10D C -0.1796(3) 0.8034(3) 0.09109(9) 0.052(3) Uani 1 1 d G . .
H10D H -0.2045 0.8347 0.0886 0.062 Uiso 1 1 calc R A .
C10E C -0.2012(2) 0.7548(3) 0.09883(9) 0.054(3) Uani 1 1 d G A .
H10E H -0.2409 0.7528 0.1016 0.064 Uiso 1 1 calc R . .
C10F C -0.1647(2) 0.7090(2) 0.10247(8) 0.043(3) Uani 1 1 d G . .
H10F H -0.1795 0.6757 0.1078 0.051 Uiso 1 1 calc R A .
C15A C 0.0700(4) 0.5278(4) 0.05196(8) 0.058(3) Uani 1 1 d G . .
C15B C 0.0641(4) 0.5637(4) 0.03855(11) 0.085(5) Uani 1 1 d G A .
H15B H 0.0537 0.6030 0.0400 0.102 Uiso 1 1 calc R . .
C15C C 0.0735(5) 0.5421(7) 0.02304(8) 0.152(12) Uani 1 1 d G A .
H15C H 0.0695 0.5667 0.0139 0.182 Uiso 1 1 calc R . .
C15D C 0.0887(6) 0.4847(7) 0.02094(10) 0.187(16) Uani 1 1 d G A .
H15D H 0.0951 0.4699 0.0103 0.225 Uiso 1 1 calc R . .
C15E C 0.0946(6) 0.4488(5) 0.03434(15) 0.151(11) Uani 1 1 d G A .
H15E H 0.1050 0.4095 0.0329 0.181 Uiso 1 1 calc R . .
C15F C 0.0852(5) 0.4704(4) 0.04985(12) 0.083(5) Uani 1 1 d G A .
H15F H 0.0892 0.4458 0.0590 0.099 Uiso 1 1 calc R . .
C20A C 0.2287(2) 0.5135(3) 0.12455(8) 0.037(2) Uani 1 1 d G A .
C20B C 0.2416(2) 0.5485(3) 0.13776(8) 0.044(3) Uani 1 1 d G . .
H20B H 0.2131 0.5735 0.1421 0.053 Uiso 1 1 calc R A .
C20C C 0.2963(3) 0.5468(3) 0.14465(8) 0.051(3) Uani 1 1 d G A .
H20C H 0.3051 0.5707 0.1537 0.062 Uiso 1 1 calc R . .
C20D C 0.3381(2) 0.5102(3) 0.13832(9) 0.055(3) Uani 1 1 d G . .
H20D H 0.3755 0.5090 0.1430 0.066 Uiso 1 1 calc R A .
C20E C 0.3252(2) 0.4752(3) 0.12511(9) 0.047(3) Uani 1 1 d G A .
H20E H 0.3537 0.4502 0.1208 0.057 Uiso 1 1 calc R . .
C20F C 0.2705(3) 0.4769(3) 0.11823(7) 0.040(3) Uani 1 1 d G . .
H20F H 0.2617 0.4530 0.1092 0.048 Uiso 1 1 calc R A .
C25A C 0.3710(3) 0.6136(3) -0.04563(6) 0.036(2) Uani 1 1 d G . .
C25B C 0.3625(3) 0.6347(2) -0.06123(7) 0.041(3) Uani 1 1 d G B .
H25B H 0.3797 0.6702 -0.0644 0.050 Uiso 1 1 calc R . .
C25C C 0.3289(3) 0.6041(3) -0.07220(6) 0.047(3) Uani 1 1 d G B .
H25C H 0.3231 0.6185 -0.0829 0.057 Uiso 1 1 calc R . .
C25D C 0.3037(3) 0.5522(3) -0.06757(7) 0.052(3) Uani 1 1 d G B .
H25D H 0.2807 0.5313 -0.0751 0.062 Uiso 1 1 calc R . .
C25E C 0.3122(3) 0.5311(2) -0.05197(8) 0.049(3) Uani 1 1 d G B .
H25E H 0.2950 0.4956 -0.0488 0.059 Uiso 1 1 calc R . .
C25F C 0.3458(3) 0.5618(3) -0.04100(6) 0.044(3) Uani 1 1 d G B .
H25F H 0.3516 0.5473 -0.0303 0.052 Uiso 1 1 calc R . .
C30A C 0.64442(5) 0.61785(7) -0.004737(19) 0.050(3) Uani 1 1 d G B .
C30B C 0.69239(5) 0.59406(8) -0.01231(2) 0.074(4) Uani 1 1 d G . .
H30B H 0.6987 0.6005 -0.0236 0.089 Uiso 1 1 calc R B .
C30C C 0.73110(5) 0.56091(8) -0.00344(2) 0.076(4) Uani 1 1 d G B .
H30C H 0.7639 0.5447 -0.0086 0.092 Uiso 1 1 calc R . .
C30D C 0.72183(4) 0.55154(8) 0.01301(2) 0.079(4) Uani 1 1 d G . .
H30D H 0.7483 0.5289 0.0191 0.095 Uiso 1 1 calc R B .
C30E C 0.67386(4) 0.57533(8) 0.020593(19) 0.070(4) Uani 1 1 d G B .
H30E H 0.6675 0.5689 0.0318 0.083 Uiso 1 1 calc R . .
C30F C 0.63516(4) 0.60848(7) 0.011717(19) 0.057(3) Uani 1 1 d G . .
H30F H 0.6024 0.6247 0.0169 0.068 Uiso 1 1 calc R B .
C2F C 0.16878(5) 0.41779(5) 0.143578(11) 0.0441(8) Uiso 0.643(6) 1 d PR A 1
C2G C 0.17803(5) 0.37399(5) 0.131887(12) 0.0441(8) Uiso 0.643(6) 1 d PR A 1
H2G H 0.1565 0.3710 0.1221 0.053 Uiso 0.643(6) 1 calc PR A 1
C2H C 0.22086(5) 0.33654(5) 0.136017(13) 0.0441(8) Uiso 0.643(6) 1 d PR A 1
H2H H 0.2328 0.3047 0.1296 0.053 Uiso 0.643(6) 1 calc PR A 1
S2I S 0.24985(5) 0.35460(6) 0.154197(12) 0.0441(8) Uiso 0.643(6) 1 d PR A 1
C2J C 0.20483(5) 0.41200(6) 0.156448(11) 0.0441(8) Uiso 0.643(6) 1 d PR A 1
H2J H 0.2049 0.4369 0.1656 0.053 Uiso 0.643(6) 1 calc PR A 1
C2A C 0.17163(5) 0.42128(5) 0.143448(11) 0.0441(8) Uiso 0.358(6) 1 d PR A 2
C2B C 0.21719(5) 0.41898(6) 0.154888(11) 0.0441(8) Uiso 0.358(6) 1 d PR A 2
H2B H 0.2216 0.4461 0.1634 0.053 Uiso 0.358(6) 1 calc PR A 2
C2C C 0.25408(5) 0.37411(6) 0.152407(12) 0.0441(8) Uiso 0.358(6) 1 d PR A 2
H2C H 0.2869 0.3660 0.1589 0.053 Uiso 0.358(6) 1 calc PR A 2
S2D S 0.23337(5) 0.33470(5) 0.136097(13) 0.0441(8) Uiso 0.358(6) 1 d PR A 2
C2E C 0.17559(5) 0.37802(5) 0.132417(12) 0.0441(8) Uiso 0.358(6) 1 d PR A 2
H2E H 0.1493 0.3726 0.1237 0.053 Uiso 0.358(6) 1 calc PR A 2
C3F C 0.05127(5) 0.42592(5) 0.161428(11) 0.0463(8) Uiso 0.618(7) 1 d PR A 1
C3G C 0.00312(5) 0.38847(5) 0.160458(12) 0.0463(8) Uiso 0.618(7) 1 d PR A 1
H3G H -0.0219 0.3869 0.1513 0.056 Uiso 0.618(7) 1 calc PR A 1
C3H C -0.00386(6) 0.35492(6) 0.173887(13) 0.0463(8) Uiso 0.618(7) 1 d PR A 1
H3H H -0.0338 0.3274 0.1753 0.056 Uiso 0.618(7) 1 calc PR A 1
S3I S 0.04823(6) 0.36915(6) 0.187767(12) 0.0463(8) Uiso 0.618(7) 1 d PR A 1
C3J C 0.07942(6) 0.42009(6) 0.175768(11) 0.0463(8) Uiso 0.618(7) 1 d PR A 1
H3J H 0.1125 0.4418 0.1787 0.056 Uiso 0.618(7) 1 calc PR A 1
C3A C 0.05188(5) 0.42685(5) 0.161438(11) 0.0463(8) Uiso 0.382(6) 1 d PR A 2
C3B C 0.08252(6) 0.41358(6) 0.175838(11) 0.0463(8) Uiso 0.382(6) 1 d PR A 2
H3B H 0.1181 0.4312 0.1787 0.056 Uiso 0.382(6) 1 calc PR A 2
C3C C 0.05605(6) 0.37303(6) 0.185187(12) 0.0463(8) Uiso 0.382(6) 1 d PR A 2
H3C H 0.0705 0.3591 0.1952 0.056 Uiso 0.382(6) 1 calc PR A 2
S3D S -0.00623(6) 0.35078(6) 0.176417(13) 0.0463(8) Uiso 0.382(6) 1 d PR A 2
C3E C 0.00283(5) 0.39524(5) 0.160178(12) 0.0463(8) Uiso 0.382(6) 1 d PR A 2
H3E H -0.0233 0.3976 0.1513 0.056 Uiso 0.382(6) 1 calc PR A 2
C7F C -0.06835(6) 0.64745(5) 0.162580(13) 0.0614(11) Uiso 0.468(6) 1 d PR A 1
C7G C -0.11302(6) 0.63773(6) 0.173990(13) 0.0614(11) Uiso 0.468(6) 1 d PR A 1
H7G H -0.1473 0.6171 0.1715 0.074 Uiso 0.468(6) 1 calc PR A 1
C7H C -0.10204(6) 0.66085(6) 0.188860(13) 0.0614(11) Uiso 0.468(6) 1 d PR A 1
H7H H -0.1272 0.6583 0.1979 0.074 Uiso 0.468(6) 1 calc PR A 1
S7I S -0.03723(6) 0.69473(6) 0.188960(13) 0.0614(11) Uiso 0.468(6) 1 d PR A 1
C7J C -0.02457(6) 0.67849(6) 0.169130(13) 0.0614(11) Uiso 0.468(6) 1 d PR A 1
H7J H 0.0090 0.6898 0.1634 0.074 Uiso 0.468(6) 1 calc PR A 1
C7A C -0.07767(6) 0.64627(5) 0.162290(13) 0.0614(11) Uiso 0.531(6) 1 d PR A 2
C7B C -0.03860(6) 0.67516(6) 0.172670(13) 0.0614(11) Uiso 0.531(6) 1 d PR A 2
H7B H -0.0024 0.6896 0.1692 0.074 Uiso 0.531(6) 1 calc PR A 2
C7C C -0.05809(6) 0.68025(6) 0.188220(13) 0.0614(11) Uiso 0.531(6) 1 d PR A 2
H7C H -0.0375 0.6984 0.1968 0.074 Uiso 0.531(6) 1 calc PR A 2
S7D S -0.12411(6) 0.64960(6) 0.190160(13) 0.0614(11) Uiso 0.531(6) 1 d PR A 2
C7E C -0.12593(6) 0.62959(6) 0.170300(13) 0.0614(11) Uiso 0.531(6) 1 d PR A 2
H7E H -0.1570 0.6092 0.1654 0.074 Uiso 0.531(6) 1 calc PR A 2
C8F C -0.10153(6) 0.73083(5) 0.136051(14) 0.0451(9) Uiso 0.358(6) 1 d PR A 1
C8G C -0.15007(6) 0.74231(6) 0.145961(15) 0.0451(9) Uiso 0.358(6) 1 d PR A 1
H8G H -0.1729 0.7129 0.1508 0.054 Uiso 0.358(6) 1 calc PR A 1
C8H C -0.16088(6) 0.79963(6) 0.147931(16) 0.0451(9) Uiso 0.358(6) 1 d PR A 1
H8H H -0.1916 0.8150 0.1542 0.054 Uiso 0.358(6) 1 calc PR A 1
S8I S -0.11189(7) 0.83970(5) 0.137602(17) 0.0451(9) Uiso 0.358(6) 1 d PR A 1
C8J C -0.07693(6) 0.78024(5) 0.130601(15) 0.0451(9) Uiso 0.358(6) 1 d PR A 1
H8J H -0.0441 0.7815 0.1237 0.054 Uiso 0.358(6) 1 calc PR A 1
C8A C -0.10640(6) 0.72964(5) 0.134771(14) 0.0451(9) Uiso 0.641(6) 1 d PR A 2
C8B C -0.08524(6) 0.78459(5) 0.130181(15) 0.0451(9) Uiso 0.641(6) 1 d PR A 2
H8B H -0.0497 0.7901 0.1247 0.054 Uiso 0.641(6) 1 calc PR A 2
C8C C -0.12084(6) 0.82880(5) 0.134422(16) 0.0451(9) Uiso 0.641(6) 1 d PR A 2
H8C H -0.1135 0.8683 0.1323 0.054 Uiso 0.641(6) 1 calc PR A 2
S8D S -0.18021(6) 0.80341(6) 0.144111(17) 0.0451(9) Uiso 0.641(6) 1 d PR A 2
C8E C -0.15771(6) 0.73376(6) 0.142571(15) 0.0451(9) Uiso 0.641(6) 1 d PR A 2
H8E H -0.1786 0.7017 0.1467 0.054 Uiso 0.641(6) 1 calc PR A 2
C12A C -0.13620(4) 0.64066(6) 0.068840(13) 0.0665(14) Uiso 0.780(11) 1 d PR A 1
C12B C -0.15197(5) 0.69201(6) 0.060650(14) 0.0665(14) Uiso 0.780(11) 1 d PR A 1
H12B H -0.1249 0.7206 0.0574 0.080 Uiso 0.780(11) 1 calc PR A 1
C12C C -0.20968(5) 0.69641(7) 0.057830(15) 0.0665(14) Uiso 0.780(11) 1 d PR A 1
H12C H -0.2277 0.7279 0.0525 0.080 Uiso 0.780(11) 1 calc PR A 1
S12D S -0.24491(4) 0.63799(7) 0.065240(15) 0.0665(14) Uiso 0.780(11) 1 d PR A 1
C12E C -0.18289(4) 0.60750(6) 0.072200(14) 0.0665(14) Uiso 0.780(11) 1 d PR A 1
H12E H -0.1812 0.5717 0.0778 0.080 Uiso 0.780(11) 1 calc PR A 1
C12F C -0.13666(4) 0.64000(6) 0.069100(13) 0.0665(14) Uiso 0.183(8) 1 d PR A 2
C12G C -0.18837(4) 0.60888(6) 0.071730(14) 0.0665(14) Uiso 0.183(8) 1 d PR A 2
H12G H -0.1897 0.5726 0.0771 0.080 Uiso 0.183(8) 1 calc PR A 2
C12H C -0.23609(4) 0.63600(7) 0.065840(15) 0.0665(14) Uiso 0.183(8) 1 d PR A 2
H12H H -0.2743 0.6214 0.0666 0.080 Uiso 0.183(8) 1 calc PR A 2
S12I S -0.21794(5) 0.69953(7) 0.057020(16) 0.0665(14) Uiso 0.183(8) 1 d PR A 2
C12J C -0.14660(5) 0.69013(6) 0.061070(14) 0.0665(14) Uiso 0.183(8) 1 d PR A 2
H12J H -0.1173 0.7167 0.0581 0.080 Uiso 0.183(8) 1 calc PR A 2
C13F C -0.05989(4) 0.55029(5) 0.049509(12) 0.0660(13) Uiso 0.504(6) 1 d PR A 1
C13G C -0.05326(4) 0.49068(5) 0.046289(12) 0.0660(13) Uiso 0.504(6) 1 d PR A 1
H13G H -0.0354 0.4646 0.0536 0.079 Uiso 0.504(6) 1 calc PR A 1
C13H C -0.07500(4) 0.47430(6) 0.031628(12) 0.0660(13) Uiso 0.504(6) 1 d PR A 1
H13H H -0.0743 0.4360 0.0275 0.079 Uiso 0.504(6) 1 calc PR A 1
S13I S -0.10345(4) 0.53170(6) 0.021719(13) 0.0660(13) Uiso 0.504(6) 1 d PR A 1
C13J C -0.08621(4) 0.57792(6) 0.037019(12) 0.0660(13) Uiso 0.504(6) 1 d PR A 1
H13J H -0.0941 0.6181 0.0368 0.079 Uiso 0.504(6) 1 calc PR A 1
C13A C -0.06619(4) 0.56186(5) 0.048869(12) 0.0660(13) Uiso 0.490(6) 1 d PR A 2
C13B C -0.09188(4) 0.59533(6) 0.036439(12) 0.0660(13) Uiso 0.490(6) 1 d PR A 2
H13B H -0.0974 0.6358 0.0372 0.079 Uiso 0.490(6) 1 calc PR A 2
C13C C -0.10783(4) 0.56372(6) 0.023249(13) 0.0660(13) Uiso 0.490(6) 1 d PR A 2
H13C H -0.1256 0.5791 0.0138 0.079 Uiso 0.490(6) 1 calc PR A 2
S13D S -0.09170(4) 0.49309(6) 0.025999(12) 0.0660(13) Uiso 0.490(6) 1 d PR A 2
C13E C -0.06386(4) 0.50523(5) 0.044799(12) 0.0660(13) Uiso 0.490(6) 1 d PR A 2
H13E H -0.0486 0.4759 0.0516 0.079 Uiso 0.490(6) 1 calc PR A 2
C17F C 0.19132(4) 0.56610(4) 0.057839(11) 0.0721(12) Uiso 0.792(8) 1 d PR A 1
C17G C 0.21218(4) 0.52999(4) 0.045279(11) 0.0721(12) Uiso 0.792(8) 1 d PR A 1
H17G H 0.2170 0.4895 0.0465 0.087 Uiso 0.792(8) 1 calc PR A 1
C17H C 0.22459(4) 0.55895(4) 0.031339(11) 0.0721(12) Uiso 0.792(8) 1 d PR A 1
H17H H 0.2389 0.5415 0.0217 0.087 Uiso 0.792(8) 1 calc PR A 1
S17I S 0.21101(4) 0.63039(4) 0.033520(12) 0.0721(12) Uiso 0.792(8) 1 d PR A 1
C17J C 0.18898(4) 0.62206(4) 0.053090(11) 0.0721(12) Uiso 0.792(8) 1 d PR A 1
H17J H 0.1766 0.6528 0.0599 0.087 Uiso 0.792(8) 1 calc PR A 1
C17A C 0.19480(4) 0.56985(4) 0.059549(11) 0.0721(12) Uiso 0.203(7) 1 d PR A 2
C17B C 0.20054(4) 0.62737(4) 0.054000(11) 0.0721(12) Uiso 0.203(7) 1 d PR A 2
H17B H 0.1876 0.6599 0.0600 0.087 Uiso 0.203(7) 1 calc PR A 2
C17C C 0.22636(4) 0.63158(4) 0.039210(12) 0.0721(12) Uiso 0.203(7) 1 d PR A 2
H17C H 0.2337 0.6668 0.0337 0.087 Uiso 0.203(7) 1 calc PR A 2
S17D S 0.24355(4) 0.56524(4) 0.031979(11) 0.0721(12) Uiso 0.203(7) 1 d PR A 2
C17E C 0.21611(4) 0.53158(4) 0.048619(11) 0.0721(12) Uiso 0.203(7) 1 d PR A 2
H17E H 0.2157 0.4910 0.0501 0.087 Uiso 0.203(7) 1 calc PR A 2
C18F C 0.26157(4) 0.55481(4) 0.088709(11) 0.0662(11) Uiso 0.309(7) 1 d PR A 1
C18G C 0.30071(4) 0.52956(4) 0.077569(12) 0.0662(11) Uiso 0.309(7) 1 d PR A 1
H18G H 0.2894 0.5027 0.0695 0.079 Uiso 0.309(7) 1 calc PR A 1
C18H C 0.35615(4) 0.54755(5) 0.079639(13) 0.0662(11) Uiso 0.309(7) 1 d PR A 1
H18H H 0.3879 0.5351 0.0732 0.079 Uiso 0.309(7) 1 calc PR A 1
S18I S 0.36074(4) 0.59515(5) 0.095189(13) 0.0662(11) Uiso 0.309(7) 1 d PR A 1
C18J C 0.28878(4) 0.59114(5) 0.099099(12) 0.0662(11) Uiso 0.309(7) 1 d PR A 1
H18J H 0.2700 0.6118 0.1075 0.079 Uiso 0.309(7) 1 calc PR A 1
C18A C 0.26466(4) 0.55679(4) 0.090019(11) 0.0662(11) Uiso 0.693(7) 1 d PR A 2
C18B C 0.29293(4) 0.59443(5) 0.100989(12) 0.0662(11) Uiso 0.693(7) 1 d PR A 2
H18B H 0.2730 0.6179 0.1086 0.079 Uiso 0.693(7) 1 calc PR A 2
C18C C 0.35144(4) 0.59370(5) 0.099569(13) 0.0662(11) Uiso 0.693(7) 1 d PR A 2
H18C H 0.3771 0.6161 0.1060 0.079 Uiso 0.693(7) 1 calc PR A 2
S18D S 0.37216(4) 0.54720(5) 0.084789(13) 0.0662(11) Uiso 0.693(7) 1 d PR A 2
C18E C 0.30292(4) 0.52873(4) 0.080369(12) 0.0662(11) Uiso 0.693(7) 1 d PR A 2
H18E H 0.2923 0.5020 0.0721 0.079 Uiso 0.693(7) 1 calc PR A 2
C22F C 0.27112(6) 0.78684(5) -0.007439(15) 0.0728(12) Uiso 0.635(8) 1 d PR B 1
C22G C 0.26284(6) 0.79087(5) 0.009551(15) 0.0728(12) Uiso 0.635(8) 1 d PR B 1
H22G H 0.2930 0.7858 0.0172 0.087 Uiso 0.635(8) 1 calc PR B 1
C22H C 0.20734(6) 0.80272(4) 0.013841(15) 0.0728(12) Uiso 0.635(8) 1 d PR B 1
H22H H 0.1942 0.8070 0.0247 0.087 Uiso 0.635(8) 1 calc PR B 1
S22I S 0.16507(6) 0.80875(5) -0.002859(15) 0.0728(12) Uiso 0.635(8) 1 d PR B 1
C22J C 0.22110(6) 0.79521(5) -0.015639(15) 0.0728(12) Uiso 0.635(8) 1 d PR B 1
H22J H 0.2178 0.7937 -0.0271 0.087 Uiso 0.635(8) 1 calc PR B 1
C22A C 0.27184(6) 0.77669(5) -0.006069(15) 0.0728(12) Uiso 0.365(7) 1 d PR B 2
C22B C 0.21742(6) 0.77499(5) -0.013859(15) 0.0728(12) Uiso 0.365(7) 1 d PR B 2
H22B H 0.2123 0.7631 -0.0248 0.087 Uiso 0.365(7) 1 calc PR B 2
C22C C 0.17309(6) 0.79208(5) -0.004139(15) 0.0728(12) Uiso 0.365(7) 1 d PR B 2
H22C H 0.1338 0.7935 -0.0074 0.087 Uiso 0.365(7) 1 calc PR B 2
S22D S 0.19772(6) 0.81050(4) 0.014521(15) 0.0728(12) Uiso 0.365(7) 1 d PR B 2
C22E C 0.26733(6) 0.79576(5) 0.009441(15) 0.0728(12) Uiso 0.365(7) 1 d PR B 2
H22E H 0.2991 0.8003 0.0166 0.087 Uiso 0.365(7) 1 calc PR B 2
C23F C 0.27938(5) 0.66589(5) -0.023720(13) 0.0500(9) Uiso 0.311(6) 1 d PR B 1
C23G C 0.26453(5) 0.62381(5) -0.011990(12) 0.0500(9) Uiso 0.311(6) 1 d PR B 1
H23G H 0.2852 0.6185 -0.0021 0.060 Uiso 0.311(6) 1 calc PR B 1
C23H C 0.21772(5) 0.59161(5) -0.016191(11) 0.0500(9) Uiso 0.311(6) 1 d PR B 1
H23H H 0.2018 0.5616 -0.0097 0.060 Uiso 0.311(6) 1 calc PR B 1
S23I S 0.19185(5) 0.61245(6) -0.034511(11) 0.0500(9) Uiso 0.311(6) 1 d PR B 1
C23J C 0.24345(6) 0.66403(6) -0.036710(12) 0.0500(9) Uiso 0.311(6) 1 d PR B 1
H23J H 0.2467 0.6885 -0.0459 0.060 Uiso 0.311(6) 1 calc PR B 1
C23A C 0.27595(5) 0.66737(5) -0.023810(13) 0.0500(9) Uiso 0.689(7) 1 d PR B 2
C23B C 0.24254(6) 0.65079(6) -0.037420(12) 0.0500(9) Uiso 0.689(7) 1 d PR B 2
H23B H 0.2483 0.6661 -0.0480 0.060 Uiso 0.689(7) 1 calc PR B 2
C23C C 0.20140(5) 0.61081(6) -0.033861(11) 0.0500(9) Uiso 0.689(7) 1 d PR B 2
H23C H 0.1753 0.5948 -0.0415 0.060 Uiso 0.689(7) 1 calc PR B 2
S23D S 0.20317(5) 0.59353(5) -0.013891(11) 0.0500(9) Uiso 0.689(7) 1 d PR B 2
C23E C 0.25866(5) 0.63970(5) -0.010150(12) 0.0500(9) Uiso 0.689(7) 1 d PR B 2
H23E H 0.2755 0.6454 0.0002 0.060 Uiso 0.689(7) 1 calc PR B 2
C27F C 0.47399(6) 0.52691(7) -0.044501(15) 0.0619(10) Uiso 0.503(7) 1 d PR B 1
C27G C 0.45966(5) 0.47004(6) -0.039712(14) 0.0619(10) Uiso 0.503(7) 1 d PR B 1
H27G H 0.4598 0.4576 -0.0287 0.074 Uiso 0.503(7) 1 calc PR B 1
C27H C 0.44569(6) 0.43498(7) -0.052372(14) 0.0619(10) Uiso 0.503(7) 1 d PR B 1
H27H H 0.4349 0.3956 -0.0514 0.074 Uiso 0.503(7) 1 calc PR B 1
S27I S 0.45030(6) 0.47130(7) -0.070202(14) 0.0619(10) Uiso 0.503(7) 1 d PR B 1
C27J C 0.47110(6) 0.53334(7) -0.060851(15) 0.0619(10) Uiso 0.503(7) 1 d PR B 1
H27J H 0.4796 0.5682 -0.0664 0.074 Uiso 0.503(7) 1 calc PR B 1
C27A C 0.47455(6) 0.52811(7) -0.044461(15) 0.0619(10) Uiso 0.496(7) 1 d PR B 2
C27B C 0.46321(6) 0.53263(7) -0.061301(14) 0.0619(10) Uiso 0.496(7) 1 d PR B 2
H27B H 0.4654 0.5679 -0.0671 0.074 Uiso 0.496(7) 1 calc PR B 2
C27C C 0.44887(6) 0.48144(7) -0.068332(14) 0.0619(10) Uiso 0.496(7) 1 d PR B 2
H27C H 0.4400 0.4765 -0.0795 0.074 Uiso 0.496(7) 1 calc PR B 2
S27D S 0.44898(6) 0.42767(7) -0.054372(14) 0.0619(10) Uiso 0.496(7) 1 d PR B 2
C27E C 0.46790(5) 0.47319(6) -0.039092(14) 0.0619(10) Uiso 0.496(7) 1 d PR B 2
H27E H 0.4732 0.4616 -0.0281 0.074 Uiso 0.496(7) 1 calc PR B 2
C28F C 0.56527(5) 0.51542(7) -0.021592(16) 0.0706(13) Uiso 0.367(6) 1 d PR B 1
C28G C 0.56145(5) 0.48858(7) -0.006192(16) 0.0706(13) Uiso 0.367(6) 1 d PR B 1
H28G H 0.5408 0.5047 0.0027 0.085 Uiso 0.367(6) 1 calc PR B 1
C28H C 0.59022(5) 0.43748(7) -0.005322(17) 0.0706(13) Uiso 0.367(6) 1 d PR B 1
H28H H 0.5921 0.4137 0.0041 0.085 Uiso 0.367(6) 1 calc PR B 1
S28I S 0.62223(5) 0.42212(7) -0.023352(18) 0.0706(13) Uiso 0.367(6) 1 d PR B 1
C28J C 0.59763(5) 0.48390(7) -0.032052(17) 0.0706(13) Uiso 0.367(6) 1 d PR B 1
H28J H 0.6056 0.4950 -0.0429 0.085 Uiso 0.367(6) 1 calc PR B 1
C28A C 0.58140(5) 0.52646(7) -0.021011(17) 0.0706(13) Uiso 0.631(7) 1 d PR B 2
C28B C 0.60569(5) 0.49557(7) -0.034162(17) 0.0706(13) Uiso 0.631(7) 1 d PR B 2
H28B H 0.6089 0.5109 -0.0448 0.085 Uiso 0.631(7) 1 calc PR B 2
C28C C 0.62401(5) 0.44172(7) -0.030062(18) 0.0706(13) Uiso 0.631(7) 1 d PR B 2
H28C H 0.6414 0.4152 -0.0374 0.085 Uiso 0.631(7) 1 calc PR B 2
S28D S 0.61146(5) 0.42850(7) -0.010132(17) 0.0706(13) Uiso 0.631(7) 1 d PR B 2
C28E C 0.58141(5) 0.49466(7) -0.007192(17) 0.0706(13) Uiso 0.631(7) 1 d PR B 2
H28E H 0.5665 0.5077 0.0029 0.085 Uiso 0.631(7) 1 calc PR B 2
C31 C 0.53747(6) 0.28517(6) -0.018054(17) 0.095(14) Uani 0.452(8) 1 d PRD . .
Cl1 Cl 0.50420(6) 0.20953(6) -0.018074(18) 0.117(5) Uani 0.452(8) 1 d PRD . .
Cl2 Cl 0.50822(6) 0.32530(6) -0.032583(16) 0.131(5) Uani 0.452(8) 1 d PRD . .
Cl3 Cl 0.61071(6) 0.27625(7) -0.021354(19) 0.136(5) Uani 0.452(8) 1 d PRD . .
C32 C 0.00000(5) 0.75000(5) 0.036181(14) 0.38(5) Uani 1.31(12) 2 d SPR . .
Cl4 Cl -0.00171(5) 0.77523(5) 0.052401(14) 0.113(5) Uani 0.452(8) 1 d PR . .
Cl5 Cl -0.06368(6) 0.77199(6) 0.024291(15) 0.163(9) Uani 0.452(8) 1 d PR . .
Cl6 Cl 0.05965(5) 0.74493(5) 0.023831(13) 0.107(5) Uani 0.452(8) 1 d PR . .
C33 C 0.03148(4) 0.40193(4) 0.098858(12) 0.061(3) Uani 1 1 d R . .
Cl7 Cl 0.10197(4) 0.39728(4) 0.091328(12) 0.0637(9) Uani 1 1 d R . .
Cl8 Cl 0.02500(5) 0.36154(4) 0.116677(13) 0.0796(11) Uani 1 1 d R . .
Cl9 Cl -0.01800(4) 0.37566(4) 0.084088(13) 0.0752(10) Uani 1 1 d R . .
C34 C 0.00350(5) 0.29971(5) 0.021597(14) 0.127(14) Uani 0.583(10) 1 d PRD . .
Cl10 Cl 0.02567(5) 0.35940(6) 0.003877(13) 0.241(9) Uani 0.583(10) 1 d PRD . .
Cl11 Cl -0.07230(5) 0.31674(6) 0.017807(15) 0.123(4) Uani 0.583(10) 1 d PRD . .
Cl12 Cl 0.02804(5) 0.31490(5) 0.037057(13) 0.181(6) Uani 0.583(10) 1 d PRD . .
C35 C 0.62365(7) 0.28284(8) -0.067714(19) 0.110 Uiso 0.71 1 d PR . .
Cl13 Cl 0.62673(7) 0.21551(8) -0.05183(2) 0.127(3) Uiso 0.436(12) 1 d PR . .
Cl14 Cl 0.55941(7) 0.32341(7) -0.060723(17) 0.127(3) Uiso 0.402(11) 1 d PR . .
Cl15 Cl 0.67798(7) 0.31821(8) -0.06166(2) 0.127(3) Uiso 0.782(14) 1 d PR . .
Cl16 Cl 0.63008(8) 0.24894(8) -0.08500(2) 0.127(3) Uiso 0.160(10) 1 d PR . .
Cl17 Cl 0.55312(7) 0.30309(8) -0.073793(17) 0.127(3) Uiso 0.247(11) 1 d PR . .
Cl18 Cl 0.61552(7) 0.21130(8) -0.06645(2) 0.127(3) Uiso 0.281(11) 1 d PR . .
C36 C -0.36299(6) 0.78294(8) 0.135221(19) 0.100 Uiso 0.50(3) 1 d PR . .
Cl19 Cl 0.39788(7) 0.33979(8) -0.090803(14) 0.100 Uiso 0.135(9) 1 d PR . .
Cl20 Cl -0.31370(6) 0.77908(7) 0.134151(18) 0.100 Uiso 0.257(9) 1 d PR . .
Cl21 Cl -0.31429(5) 0.72656(7) 0.133511(18) 0.100 Uiso 0.146(9) 1 d PR . .
Cl22 Cl 0.49979(7) 0.34660(8) -0.095873(16) 0.100 Uiso 0.234(9) 1 d PR . .
Cl23 Cl -0.34618(6) 0.82945(7) 0.13678(2) 0.100 Uiso 0.207(9) 1 d PR . .
Cl24 Cl 0.50966(8) 0.31612(8) -0.106473(16) 0.100 Uiso 0.154(9) 1 d PR . .
Cl25 Cl -0.41281(6) 0.77148(8) 0.12155(2) 0.100 Uiso 0.109(9) 1 d PR . .
Cl26 Cl -0.34425(5) 0.72798(7) 0.123051(18) 0.100 Uiso 0.135(9) 1 d PR . .
Cl27 Cl 0.43447(7) 0.35609(8) -0.099523(15) 0.100 Uiso 0.131(9) 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N2 Ni1 N1 90.0(3) . . ?
N2 Ni1 N3 90.8(3) . . ?
N1 Ni1 N3 171.7(3) . . ?
N2 Ni1 N4 172.1(3) . . ?
N1 Ni1 N4 90.2(3) . . ?
N3 Ni1 N4 90.1(3) . . ?
N5 Ni2 N5 177.5(5) 6_564 . ?
N5 Ni2 N6 90.6(4) 6_564 6_564 ?
N5 Ni2 N6 89.5(4) . 6_564 ?
N5 Ni2 N6 89.5(4) 6_564 . ?
N5 Ni2 N6 90.6(4) . . ?
N6 Ni2 N6 176.9(5) 6_564 . ?
C1 N1 C4 106.3(8) . . ?
C1 N1 Ni1 125.5(6) . . ?
C4 N1 Ni1 126.7(6) . . ?
C6 N2 C9 106.1(7) . . ?
C6 N2 Ni1 126.5(6) . . ?
C9 N2 Ni1 125.7(6) . . ?
C14 N3 C11 105.6(8) . . ?
C14 N3 Ni1 125.5(7) . . ?
C11 N3 Ni1 126.2(6) . . ?
C16 N4 C19 107.5(8) . . ?
C16 N4 Ni1 125.2(7) . . ?
C19 N4 Ni1 124.5(6) . . ?
C24 N5 C21 106.4(8) . . ?
C24 N5 Ni2 126.2(7) . . ?
C21 N5 Ni2 127.0(7) . . ?
C29 N6 C26 106.5(8) . . ?
C29 N6 Ni2 128.5(7) . . ?
C26 N6 Ni2 123.9(7) . . ?
N1 C1 C20 124.6(8) . . ?
N1 C1 C2 109.7(8) . . ?
C20 C1 C2 125.7(9) . . ?
C3 C2 C1 107.5(8) . . ?
C3 C2 C2A 126.8(8) . . ?
C1 C2 C2A 124.1(8) . . ?
C3 C2 C2F 123.5(8) . . ?
C1 C2 C2F 126.6(8) . . ?
C2A C2 C2F 4.0 . . ?
C2 C3 C4 106.0(8) . . ?
C2 C3 C3A 126.6(8) . . ?
C4 C3 C3A 127.3(7) . . ?
C2 C3 C3F 126.7(8) . . ?
C4 C3 C3F 127.2(7) . . ?
C3A C3 C3F 0.7 . . ?
N1 C4 C5 121.4(8) . . ?
N1 C4 C3 109.5(8) . . ?
C5 C4 C3 128.1(8) . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 C5A 122.3(8) . . ?
C6 C5 C5A 117.7(7) . . ?
N2 C6 C5 124.1(8) . . ?
N2 C6 C7 110.3(8) . . ?
C5 C6 C7 125.6(8) . . ?
C8 C7 C6 107.2(8) . . ?
C8 C7 C7A 123.0(8) . . ?
C6 C7 C7A 128.9(7) . . ?
C8 C7 C7F 125.0(8) . . ?
C6 C7 C7F 124.5(7) . . ?
C7A C7 C7F 8.34(5) . . ?
C7 C8 C9 107.2(8) . . ?
C7 C8 C8F 122.1(8) . . ?
C9 C8 C8F 130.1(7) . . ?
C7 C8 C8A 125.7(8) . . ?
C9 C8 C8A 127.1(7) . . ?
C8F C8 C8A 6.0 . . ?
C10 C9 N2 122.0(8) . . ?
C10 C9 C8 128.3(8) . . ?
N2 C9 C8 108.6(7) . . ?
C9 C10 C11 121.4(9) . . ?
C9 C10 C10A 120.0(8) . . ?
C11 C10 C10A 118.5(8) . . ?
C10 C11 N3 123.2(8) . . ?
C10 C11 C12 126.8(9) . . ?
N3 C11 C12 109.8(9) . . ?
C13 C12 C11 107.4(9) . . ?
C13 C12 C12A 124.2(8) . . ?
C11 C12 C12A 127.1(8) . . ?
C13 C12 C12F 124.6(8) . . ?
C11 C12 C12F 126.5(8) . . ?
C12A C12 C12F 1.1 . . ?
C12 C13 C14 106.5(9) . . ?
C12 C13 C13A 119.8(9) . . ?
C14 C13 C13A 133.7(9) . . ?
C12 C13 C13F 129.7(9) . . ?
C14 C13 C13F 123.0(9) . . ?
C13A C13 C13F 11.89(8) . . ?
N3 C14 C15 120.6(9) . . ?
N3 C14 C13 110.1(9) . . ?
C15 C14 C13 128.1(9) . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 C15A 117.1(9) . . ?
C14 C15 C15A 122.6(9) . . ?
N4 C16 C15 124.6(9) . . ?
N4 C16 C17 109.2(9) . . ?
C15 C16 C17 126.2(9) . . ?
C18 C17 C17A 121.2(8) . . ?
C18 C17 C16 106.2(9) . . ?
C17A C17 C16 129.8(9) . . ?
C18 C17 C17F 126.8(8) . . ?
C17A C17 C17F 6.60(5) . . ?
C16 C17 C17F 125.6(9) . . ?
C17 C18 C18F 121.1(8) . . ?
C17 C18 C19 107.8(9) . . ?
C18F C18 C19 131.1(9) . . ?
C17 C18 C18A 125.0(8) . . ?
C18F C18 C18A 4.3 . . ?
C19 C18 C18A 127.1(8) . . ?
N4 C19 C20 121.3(9) . . ?
N4 C19 C18 108.6(9) . . ?
C20 C19 C18 129.2(9) . . ?
C19 C20 C1 120.1(9) . . ?
C19 C20 C20A 123.1(8) . . ?
C1 C20 C20A 116.9(8) . . ?
N5 C21 C30 121.7(9) . 6_564 ?
N5 C21 C22 109.5(9) . . ?
C30 C21 C22 127.8(10) 6_564 . ?
C23 C22 C21 105.8(9) . . ?
C23 C22 C22A 122.1(8) . . ?
C21 C22 C22A 131.8(9) . . ?
C23 C22 C22F 127.8(9) . . ?
C21 C22 C22F 126.1(9) . . ?
C22A C22 C22F 9.90(8) . . ?
C22 C23 C24 108.0(9) . . ?
C22 C23 C23F 122.9(8) . . ?
C24 C23 C23F 127.9(9) . . ?
C22 C23 C23A 120.6(8) . . ?
C24 C23 C23A 130.5(9) . . ?
C23F C23 C23A 3.0 . . ?
N5 C24 C25 123.4(9) . . ?
N5 C24 C23 109.7(9) . . ?
C25 C24 C23 126.6(9) . . ?
C26 C25 C24 120.5(9) . . ?
C26 C25 C25A 122.1(9) . . ?
C24 C25 C25A 117.4(8) . . ?
N6 C26 C25 122.8(10) . . ?
N6 C26 C27 109.2(9) . . ?
C25 C26 C27 126.4(9) . . ?
C28 C27 C26 106.8(9) . . ?
C28 C27 C27A 124.1(9) . . ?
C26 C27 C27A 128.8(8) . . ?
C28 C27 C27F 123.9(9) . . ?
C26 C27 C27F 128.9(8) . . ?
C27A C27 C27F 0.6 . . ?
C27 C28 C29 105.7(9) . . ?
C27 C28 C28A 128.3(9) . . ?
C29 C28 C28A 125.7(8) . . ?
C27 C28 C28F 113.0(8) . . ?
C29 C28 C28F 141.2(9) . . ?
C28A C28 C28F 17.44(13) . . ?
N6 C29 C30 122.4(10) . . ?
N6 C29 C28 111.0(9) . . ?
C30 C29 C28 125.7(10) . . ?
C21 C30 C29 121.6(10) 6_564 . ?
C21 C30 C30A 119.7(8) 6_564 . ?
C29 C30 C30A 118.5(9) . . ?
C5B C5A C5F 120.0 . . ?
C5B C5A C5 121.9(5) . . ?
C5F C5A C5 118.1(5) . . ?
C5A C5B C5C 120.0 . . ?
C5B C5C C5D 120.0 . . ?
C5E C5D C5C 120.0 . . ?
C5D C5E C5F 120.0 . . ?
C5E C5F C5A 120.0 . . ?
C10B C10A C10F 120.0 . . ?
C10B C10A C10 118.7(5) . . ?
C10F C10A C10 121.3(5) . . ?
C10A C10B C10C 120.0 . . ?
C10D C10C C10B 120.0 . . ?
C10E C10D C10C 120.0 . . ?
C10D C10E C10F 120.0 . . ?
C10E C10F C10A 120.0 . . ?
C15B C15A C15F 120.0 . . ?
C15B C15A C15 122.3(7) . . ?
C15F C15A C15 117.7(7) . . ?
C15C C15B C15A 120.0 . . ?
C15D C15C C15B 120.0 . . ?
C15C C15D C15E 120.0 . . ?
C15F C15E C15D 120.0 . . ?
C15E C15F C15A 120.0 . . ?
C20B C20A C20F 120.0 . . ?
C20B C20A C20 116.2(5) . . ?
C20F C20A C20 123.7(5) . . ?
C20C C20B C20A 120.0 . . ?
C20B C20C C20D 120.0 . . ?
C20E C20D C20C 120.0 . . ?
C20D C20E C20F 120.0 . . ?
C20E C20F C20A 120.0 . . ?
C25B C25A C25F 120.0 . . ?
C25B C25A C25 115.7(5) . . ?
C25F C25A C25 124.3(5) . . ?
C25A C25B C25C 120.0 . . ?
C25D C25C C25B 120.0 . . ?
C25C C25D C25E 120.0 . . ?
C25D C25E C25F 120.0 . . ?
C25E C25F C25A 120.0 . . ?
C30B C30A C30F 120.0 . . ?
C30B C30A C30 123.2(4) . . ?
C30F C30A C30 116.7(4) . . ?
C30C C30B C30A 120.0 . . ?
C30B C30C C30D 120.0 . . ?
C30E C30D C30C 120.0 . . ?
C30D C30E C30F 120.0 . . ?
C30E C30F C30A 120.0 . . ?
C2J C2F C2G 111.5 . . ?
C2J C2F C2 126.2(3) . . ?
C2G C2F C2 122.2(3) . . ?
C2H C2G C2F 113.4 . . ?
C2G C2H S2I 110.6 . . ?
C2H S2I C2J 92.7 . . ?
C2F C2J S2I 111.7 . . ?
C2E C2A C2B 111.6 . . ?
C2E C2A C2 117.7(3) . . ?
C2B C2A C2 130.5(3) . . ?
C2C C2B C2A 113.4 . . ?
C2B C2C S2D 110.7 . . ?
C2C S2D C2E 92.6 . . ?
C2A C2E S2D 111.7 . . ?
C3J C3F C3G 111.5 . . ?
C3J C3F C3 122.2(4) . . ?
C3G C3F C3 126.2(4) . . ?
C3H C3G C3F 113.4 . . ?
C3G C3H S3I 110.6 . . ?
C3H S3I C3J 92.6 . . ?
C3F C3J S3I 111.8 . . ?
C3E C3A C3B 111.5 . . ?
C3E C3A C3 122.5(4) . . ?
C3B C3A C3 125.7(4) . . ?
C3C C3B C3A 113.4 . . ?
C3B C3C S3D 110.7 . . ?
C3C S3D C3E 92.6 . . ?
C3A C3E S3D 111.7 . . ?
C7J C7F C7G 111.6 . . ?
C7J C7F C7 116.8(4) . . ?
C7G C7F C7 131.3(4) . . ?
C7H C7G C7F 113.4 . . ?
C7G C7H S7I 110.6 . . ?
C7H S7I C7J 92.6 . . ?
C7F C7J S7I 111.7 . . ?
C7E C7A C7B 111.7 . . ?
C7E C7A C7 125.7(4) . . ?
C7B C7A C7 122.6(4) . . ?
C7C C7B C7A 113.4 . . ?
C7B C7C S7D 110.6 . . ?
C7C S7D C7E 92.6 . . ?
C7A C7E S7D 111.7 . . ?
C8J C8F C8G 111.5 . . ?
C8J C8F C8 122.4(4) . . ?
C8G C8F C8 126.0(4) . . ?
C8H C8G C8F 113.5 . . ?
C8G C8H S8I 110.6 . . ?
C8H S8I C8J 92.6 . . ?
C8F C8J S8I 111.8 . . ?
C8E C8A C8B 111.5 . . ?
C8E C8A C8 121.6(4) . . ?
C8B C8A C8 126.8(4) . . ?
C8C C8B C8A 113.5 . . ?
C8B C8C S8D 110.6 . . ?
C8C S8D C8E 92.6 . . ?
C8A C8E S8D 111.8 . . ?
C12E C12A C12B 111.6 . . ?
C12E C12A C12 121.5(4) . . ?
C12B C12A C12 126.9(4) . . ?
C12C C12B C12A 113.4 . . ?
C12B C12C S12D 110.6 . . ?
C12C S12D C12E 92.6 . . ?
C12A C12E S12D 111.7 . . ?
C12J C12F C12G 111.5 . . ?
C12J C12F C12 120.8(4) . . ?
C12G C12F C12 127.6(4) . . ?
C12H C12G C12F 113.5 . . ?
C12G C12H S12I 110.6 . . ?
C12H S12I C12J 92.6 . . ?
C12F C12J S12I 111.7 . . ?
C13J C13F C13G 111.6 . . ?
C13J C13F C13 119.6(4) . . ?
C13G C13F C13 128.8(4) . . ?
C13H C13G C13F 113.5 . . ?
C13G C13H S13I 110.6 . . ?
C13H S13I C13J 92.7 . . ?
C13F C13J S13I 111.7 . . ?
C13E C13A C13B 111.6 . . ?
C13E C13A C13 122.0(4) . . ?
C13B C13A C13 126.4(4) . . ?
C13C C13B C13A 113.4 . . ?
C13B C13C S13D 110.7 . . ?
C13C S13D C13E 92.6 . . ?
C13A C13E S13D 111.7 . . ?
C17J C17F C17G 111.6 . . ?
C17J C17F C17 118.9(4) . . ?
C17G C17F C17 129.3(4) . . ?
C17H C17G C17F 113.4 . . ?
C17G C17H S17I 110.7 . . ?
C17H S17I C17J 92.6 . . ?
C17F C17J S17I 111.7 . . ?
C17E C17A C17B 111.5 . . ?
C17E C17A C17 120.6(4) . . ?
C17B C17A C17 127.9(4) . . ?
C17C C17B C17A 113.4 . . ?
C17B C17C S17D 110.7 . . ?
C17C S17D C17E 92.6 . . ?
C17A C17E S17D 111.8 . . ?
C18J C18F C18G 111.6 . . ?
C18J C18F C18 122.0(4) . . ?
C18G C18F C18 126.2(4) . . ?
C18H C18G C18F 113.4 . . ?
C18G C18H S18I 110.7 . . ?
C18H S18I C18J 92.6 . . ?
C18F C18J S18I 111.7 . . ?
C18E C18A C18B 111.5 . . ?
C18E C18A C18 122.7(4) . . ?
C18B C18A C18 125.8(4) . . ?
C18C C18B C18A 113.5 . . ?
C18B C18C S18D 110.6 . . ?
C18C S18D C18E 92.7 . . ?
C18A C18E S18D 111.8 . . ?
C22J C22F C22G 111.5 . . ?
C22J C22F C22 123.7(4) . . ?
C22G C22F C22 122.3(4) . . ?
C22H C22G C22F 113.4 . . ?
C22G C22H S22I 110.6 . . ?
C22H S22I C22J 92.6 . . ?
C22F C22J S22I 111.8 . . ?
C22E C22A C22B 111.6 . . ?
C22E C22A C22 128.1(4) . . ?
C22B C22A C22 120.4(4) . . ?
C22C C22B C22A 113.4 . . ?
C22B C22C S22D 110.6 . . ?
C22C S22D C22E 92.6 . . ?
C22A C22E S22D 111.7 . . ?
C23J C23F C23G 111.5 . . ?
C23J C23F C23 120.5(4) . . ?
C23G C23F C23 128.0(4) . . ?
C23H C23G C23F 113.5 . . ?
C23G C23H S23I 110.6 . . ?
C23H S23I C23J 92.7 . . ?
C23F C23J S23I 111.7 . . ?
C23E C23A C23B 111.5 . . ?
C23E C23A C23 119.7(4) . . ?
C23B C23A C23 128.7(4) . . ?
C23C C23B C23A 113.4 . . ?
C23B C23C S23D 110.7 . . ?
C23C S23D C23E 92.6 . . ?
C23A C23E S23D 111.8 . . ?
C27J C27F C27G 111.5 . . ?
C27J C27F C27 121.1(4) . . ?
C27G C27F C27 127.3(4) . . ?
C27H C27G C27F 113.5 . . ?
C27G C27H S27I 110.6 . . ?
C27H S27I C27J 92.6 . . ?
C27F C27J S27I 111.8 . . ?
C27E C27A C27B 111.6 . . ?
C27E C27A C27 122.8(4) . . ?
C27B C27A C27 125.7(4) . . ?
C27C C27B C27A 113.4 . . ?
C27B C27C S27D 110.6 . . ?
C27C S27D C27E 92.6 . . ?
C27A C27E S27D 111.7 . . ?
C28J C28F C28G 111.5 . . ?
C28J C28F C28 127.3(4) . . ?
C28G C28F C28 120.6(4) . . ?
C28H C28G C28F 113.5 . . ?
C28G C28H S28I 110.5 . . ?
C28H S28I C28J 92.6 . . ?
C28F C28J S28I 111.8 . . ?
C28E C28A C28B 111.6 . . ?
C28E C28A C28 124.3(4) . . ?
C28B C28A C28 119.9(4) . . ?
C28C C28B C28A 113.5 . . ?
C28B C28C S28D 110.6 . . ?
C28C S28D C28E 92.6 . . ?
C28A C28E S28D 111.7 . . ?
Cl1 C31 Cl2 61.51(10) 6_554 . ?
Cl1 C31 Cl3 170.9 6_554 . ?
Cl2 C31 Cl3 110.7 . . ?
Cl1 C31 Cl1 73.50(17) 6_554 . ?
Cl2 C31 Cl1 110.4 . . ?
Cl3 C31 Cl1 106.6 . . ?
C31 Cl1 Cl2 82.90(18) 6_554 6_554 ?
C31 Cl1 Cl1 76.83(15) 6_554 6_554 ?
Cl2 Cl1 Cl1 121.73(9) 6_554 6_554 ?
C31 Cl1 C31 106.50(17) 6_554 . ?
Cl2 Cl1 C31 125.60(11) 6_554 . ?
Cl1 Cl1 C31 29.67(8) 6_554 . ?
Cl1 Cl2 C31 35.58(10) 6_554 . ?
Cl4 C32 Cl4 47.39(7) . 6_464 ?
Cl4 C32 Cl6 126.2 . . ?
Cl4 C32 Cl6 119.48(8) 6_464 . ?
Cl4 C32 Cl6 119.5 . 6_464 ?
Cl4 C32 Cl6 126.20(17) 6_464 6_464 ?
Cl6 C32 Cl6 107.5 . 6_464 ?
Cl4 C32 Cl5 110.7 . . ?
Cl4 C32 Cl5 128.25(9) 6_464 . ?
Cl6 C32 Cl5 110.4 . . ?
Cl6 C32 Cl5 12.44(8) 6_464 . ?
Cl4 C32 Cl5 128.25(5) . 6_464 ?
Cl4 C32 Cl5 110.73(10) 6_464 6_464 ?
Cl6 C32 Cl5 12.44(7) . 6_464 ?
Cl6 C32 Cl5 110.4 6_464 6_464 ?
Cl5 C32 Cl5 115.8 . 6_464 ?
Cl4 Cl4 C32 66.3 6_464 . ?
Cl6 Cl5 C32 66.2(3) 6_464 . ?
Cl5 Cl6 C32 101.3(3) 6_464 . ?
Cl8 C33 Cl7 110.2 . . ?
Cl8 C33 Cl9 109.6 . . ?
Cl7 C33 Cl9 109.8 . . ?
Cl12 C34 Cl11 118.6 . . ?
Cl12 C34 Cl10 111.2 . . ?
Cl11 C34 Cl10 88.5 . . ?
Cl15 C35 Cl16 116.8 . . ?
Cl15 C35 Cl18 125.7 . . ?
Cl16 C35 Cl18 65.6 . . ?
Cl15 C35 Cl17 133.3 . . ?
Cl16 C35 Cl17 88.0 . . ?
Cl18 C35 Cl17 100.1 . . ?
Cl15 C35 Cl14 106.2 . . ?
Cl16 C35 Cl14 126.0 . . ?
Cl18 C35 Cl14 113.2 . . ?
Cl17 C35 Cl14 38.0 . . ?
Cl15 C35 Cl13 99.6 . . ?
Cl16 C35 Cl13 100.8 . . ?
Cl18 C35 Cl13 37.3 . . ?
Cl17 C35 Cl13 114.6 . . ?
Cl14 C35 Cl13 102.6 . . ?
Cl18 Cl13 C35 55.1 . . ?
Cl17 Cl14 C35 67.3 . . ?
C35 Cl16 Cl18 58.2 . . ?
C35 Cl16 Cl19 127.6 . 6_554 ?
Cl18 Cl16 Cl19 71.1 . 6_554 ?
C35 Cl16 Cl17 48.4 . . ?
Cl18 Cl16 Cl17 77.5 . . ?
Cl19 Cl16 Cl17 110.90(9) 6_554 . ?
Cl14 Cl17 C35 74.6 . . ?
Cl14 Cl17 Cl16 118.2 . . ?
C35 Cl17 Cl16 43.6 . . ?
Cl14 Cl17 Cl22 125.5 . . ?
C35 Cl17 Cl22 142.5 . . ?
Cl16 Cl17 Cl22 108.2 . . ?
Cl13 Cl18 C35 87.6 . . ?
Cl13 Cl18 Cl16 138.9 . . ?
C35 Cl18 Cl16 56.1 . . ?
Cl13 Cl18 Cl19 154.07(8) . 6_554 ?
C35 Cl18 Cl19 117.50(8) . 6_554 ?
Cl16 Cl18 Cl19 62.77(9) . 6_554 ?
Cl20 C36 Cl23 75.3 . . ?
Cl20 C36 Cl27 122.11(5) . 8_354 ?
Cl23 C36 Cl27 68.28(8) . 8_354 ?
Cl20 C36 Cl25 129.6 . . ?
Cl23 C36 Cl25 117.9 . . ?
Cl27 C36 Cl25 107.2 8_354 . ?
Cl20 C36 Cl26 68.8 . . ?
Cl23 C36 Cl26 133.5 . . ?
Cl27 C36 Cl26 157.65(9) 8_354 . ?
Cl25 C36 Cl26 69.4 . . ?
Cl20 C36 Cl21 44.6 . . ?
Cl23 C36 Cl21 119.6 . . ?
Cl27 C36 Cl21 134.25(7) 8_354 . ?
Cl25 C36 Cl21 106.4 . . ?
Cl26 C36 Cl21 37.8 . . ?
Cl20 C36 Cl22 120.23(6) . 8_354 ?
Cl23 C36 Cl22 115.64(7) . 8_354 ?
Cl27 C36 Cl22 50.2 8_354 8_354 ?
Cl25 C36 Cl22 98.4 . 8_354 ?
Cl26 C36 Cl22 107.63(8) . 8_354 ?
Cl21 C36 Cl22 94.79(8) . 8_354 ?
Cl20 C36 Cl24 142.23(8) . 8_354 ?
Cl23 C36 Cl24 133.52(7) . 8_354 ?
Cl27 C36 Cl24 67.1 8_354 8_354 ?
Cl25 C36 Cl24 65.3 . 8_354 ?
Cl26 C36 Cl24 92.37(7) . 8_354 ?
Cl21 C36 Cl24 100.80(8) . 8_354 ?
Cl22 C36 Cl24 33.2 8_354 8_354 ?
Cl27 Cl19 Cl16 130.10(7) . 6_554 ?
Cl27 Cl19 Cl18 141.26(8) . 6_554 ?
Cl16 Cl19 Cl18 46.2 6_554 6_554 ?
Cl27 Cl19 Cl22 33.1 . . ?
Cl16 Cl19 Cl22 112.77(9) 6_554 . ?
Cl18 Cl19 Cl22 108.14(8) 6_554 . ?
Cl27 Cl19 Cl23 35.03(6) . 7_554 ?
Cl16 Cl19 Cl23 142.91(6) 6_554 7_554 ?
Cl18 Cl19 Cl23 170.52(12) 6_554 7_554 ?
Cl22 Cl19 Cl23 67.35(6) . 7_554 ?
C36 Cl20 Cl21 94.0 . . ?
C36 Cl20 Cl23 52.5 . . ?
Cl21 Cl20 Cl23 146.1 . . ?
C36 Cl20 Cl26 70.9 . . ?
Cl21 Cl20 Cl26 42.0 . . ?
Cl23 Cl20 Cl26 116.8 . . ?
C36 Cl20 Cl27 34.4 . 8_354 ?
Cl21 Cl20 Cl27 111.13(6) . 8_354 ?
Cl23 Cl20 Cl27 38.85(6) . 8_354 ?
Cl26 Cl20 Cl27 103.0 . 8_354 ?
Cl26 Cl21 Cl20 90.6 . . ?
Cl26 Cl21 C36 68.4 . . ?
Cl20 Cl21 C36 41.4 . . ?
Cl24 Cl22 Cl27 97.7 . . ?
Cl24 Cl22 C36 76.57(6) . 7_554 ?
Cl27 Cl22 C36 53.58(8) . 7_554 ?
Cl24 Cl22 Cl19 106.7 . . ?
Cl27 Cl22 Cl19 24.3 . . ?
C36 Cl22 Cl19 77.88(8) 7_554 . ?
Cl24 Cl22 Cl17 102.3 . . ?
Cl27 Cl22 Cl17 134.4 . . ?
C36 Cl22 Cl17 171.74(8) 7_554 . ?
Cl19 Cl22 Cl17 110.1 . . ?
C36 Cl23 Cl20 52.2 . . ?
C36 Cl23 Cl27 70.07(10) . 8_354 ?
Cl20 Cl23 Cl27 108.00(11) . 8_354 ?
C36 Cl23 Cl25 37.0 . . ?
Cl20 Cl23 Cl25 78.4 . . ?
Cl27 Cl23 Cl25 79.17(6) 8_354 . ?
C36 Cl23 Cl19 94.62(7) . 8_354 ?
Cl20 Cl23 Cl19 128.65(7) . 8_354 ?
Cl27 Cl23 Cl19 24.7 8_354 8_354 ?
Cl25 Cl23 Cl19 97.2 . 8_354 ?
Cl22 Cl24 Cl25 117.70(7) . 7_554 ?
Cl22 Cl24 C36 70.2 . 7_554 ?
Cl25 Cl24 C36 47.7 7_554 7_554 ?
Cl22 Cl24 Cl27 48.8 . . ?
Cl25 Cl24 Cl27 80.60(7) 7_554 . ?
C36 Cl24 Cl27 47.02(6) 7_554 . ?
Cl22 Cl24 Cl25 143.5 . 14_645 ?
Cl25 Cl24 Cl25 84.74(7) 7_554 14_645 ?
C36 Cl24 Cl25 122.25(6) 7_554 14_645 ?
Cl27 Cl24 Cl25 165.15(6) . 14_645 ?
C36 Cl25 Cl26 56.4 . . ?
C36 Cl25 Cl24 67.0 . 8_354 ?
Cl26 Cl25 Cl24 87.35(7) . 8_354 ?
C36 Cl25 Cl23 25.1 . . ?
Cl26 Cl25 Cl23 73.9 . . ?
Cl24 Cl25 Cl23 83.5 8_354 . ?
C36 Cl25 Cl24 144.0 . 14_455 ?
Cl26 Cl25 Cl24 152.74(8) . 14_455 ?
Cl24 Cl25 Cl24 115.85(8) 8_354 14_455 ?
Cl23 Cl25 Cl24 120.5 . 14_455 ?
Cl21 Cl26 Cl20 47.4 . . ?
Cl21 Cl26 C36 73.7 . . ?
Cl20 Cl26 C36 40.3 . . ?
Cl21 Cl26 Cl25 126.5 . . ?
Cl20 Cl26 Cl25 90.8 . . ?
C36 Cl26 Cl25 54.2 . . ?
Cl19 Cl27 Cl22 122.6 . . ?
Cl19 Cl27 Cl23 120.28(10) . 7_554 ?
Cl22 Cl27 Cl23 115.21(10) . 7_554 ?
Cl19 Cl27 C36 161.24(9) . 7_554 ?
Cl22 Cl27 C36 76.17(9) . 7_554 ?
Cl23 Cl27 C36 41.6 7_554 7_554 ?
Cl19 Cl27 Cl24 129.6 . . ?
Cl22 Cl27 Cl24 33.6 . . ?
Cl23 Cl27 Cl24 106.51(8) 7_554 . ?
C36 Cl27 Cl24 65.86(9) 7_554 . ?
Cl19 Cl27 Cl20 146.19(6) . 7_554 ?
Cl22 Cl27 Cl20 82.98(6) . 7_554 ?
Cl23 Cl27 Cl20 33.15(5) 7_554 7_554 ?
C36 Cl27 Cl20 23.5 7_554 7_554 ?
Cl24 Cl27 Cl20 84.07(6) . 7_554 ?
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
Ni1 N2 1.886(8) . ?
Ni1 N1 1.888(8) . ?
Ni1 N3 1.898(8) . ?
Ni1 N4 1.910(8) . ?
Ni2 N5 1.873(8) 6_564 ?
Ni2 N5 1.873(8) . ?
Ni2 N6 1.883(8) 6_564 ?
Ni2 N6 1.883(8) . ?
N1 C1 1.381(12) . ?
N1 C4 1.389(12) . ?
N2 C6 1.384(12) . ?
N2 C9 1.395(12) . ?
N3 C14 1.369(12) . ?
N3 C11 1.398(13) . ?
N4 C16 1.373(12) . ?
N4 C19 1.390(13) . ?
N5 C24 1.377(13) . ?
N5 C21 1.391(13) . ?
N6 C29 1.372(13) . ?
N6 C26 1.381(12) . ?
C1 C20 1.399(14) . ?
C1 C2 1.449(13) . ?
C2 C3 1.374(13) . ?
C2 C2A 1.491(9) . ?
C2 C2F 1.503(9) . ?
C3 C4 1.461(13) . ?
C3 C3A 1.477(9) . ?
C3 C3F 1.494(9) . ?
C4 C5 1.390(13) . ?
C5 C6 1.410(13) . ?
C5 C5A 1.502(10) . ?
C6 C7 1.448(13) . ?
C7 C8 1.355(13) . ?
C7 C7A 1.507(9) . ?
C7 C7F 1.507(9) . ?
C8 C9 1.472(13) . ?
C8 C8F 1.495(9) . ?
C8 C8A 1.503(9) . ?
C9 C10 1.388(13) . ?
C10 C11 1.398(14) . ?
C10 C10A 1.494(10) . ?
C11 C12 1.437(14) . ?
C12 C13 1.360(15) . ?
C12 C12A 1.511(10) . ?
C12 C12F 1.511(10) . ?
C13 C14 1.456(15) . ?
C13 C13A 1.478(10) . ?
C13 C13F 1.504(10) . ?
C14 C15 1.419(15) . ?
C15 C16 1.392(15) . ?
C15 C15A 1.485(11) . ?
C16 C17 1.472(14) . ?
C17 C18 1.373(15) . ?
C17 C17A 1.451(10) . ?
C17 C17F 1.520(10) . ?
C18 C18F 1.440(10) . ?
C18 C19 1.449(14) . ?
C18 C18A 1.521(10) . ?
C19 C20 1.392(14) . ?
C20 C20A 1.486(10) . ?
C21 C30 1.402(15) 6_564 ?
C21 C22 1.456(14) . ?
C22 C23 1.371(15) . ?
C22 C22A 1.469(11) . ?
C22 C22F 1.515(11) . ?
C23 C24 1.438(14) . ?
C23 C23F 1.483(10) . ?
C23 C23A 1.523(10) . ?
C24 C25 1.413(15) . ?
C25 C26 1.398(15) . ?
C25 C25A 1.509(11) . ?
C26 C27 1.463(15) . ?
C27 C28 1.380(14) . ?
C27 C27A 1.488(10) . ?
C27 C27F 1.515(10) . ?
C28 C29 1.449(15) . ?
C28 C28A 1.488(11) . ?
C28 C28F 1.514(11) . ?
C29 C30 1.415(14) . ?
C30 C21 1.402(15) 6_564 ?
C30 C30A 1.502(11) . ?
C5A C5B 1.3900 . ?
C5A C5F 1.3900 . ?
C5B C5C 1.3900 . ?
C5C C5D 1.3900 . ?
C5D C5E 1.3900 . ?
C5E C5F 1.3900 . ?
C10A C10B 1.3900 . ?
C10A C10F 1.3900 . ?
C10B C10C 1.3900 . ?
C10C C10D 1.3900 . ?
C10D C10E 1.3900 . ?
C10E C10F 1.3900 . ?
C15A C15B 1.3900 . ?
C15A C15F 1.3900 . ?
C15B C15C 1.3900 . ?
C15C C15D 1.3900 . ?
C15D C15E 1.3900 . ?
C15E C15F 1.3900 . ?
C20A C20B 1.3900 . ?
C20A C20F 1.3900 . ?
C20B C20C 1.3900 . ?
C20C C20D 1.3900 . ?
C20D C20E 1.3900 . ?
C20E C20F 1.3900 . ?
C25A C25B 1.3900 . ?
C25A C25F 1.3900 . ?
C25B C25C 1.3900 . ?
C25C C25D 1.3900 . ?
C25D C25E 1.3900 . ?
C25E C25F 1.3900 . ?
C30A C30B 1.3900 . ?
C30A C30F 1.3900 . ?
C30B C30C 1.3900 . ?
C30C C30D 1.3900 . ?
C30D C30E 1.3900 . ?
C30E C30F 1.3900 . ?
C2F C2J 1.3572 . ?
C2F C2G 1.4165 . ?
C2G C2H 1.3626 . ?
C2H S2I 1.6948 . ?
S2I C2J 1.7020 . ?
C2A C2E 1.3572 . ?
C2A C2B 1.4171 . ?
C2B C2C 1.3626 . ?
C2C S2D 1.6949 . ?
S2D C2E 1.7020 . ?
C3F C3J 1.3569 . ?
C3F C3G 1.4170 . ?
C3G C3H 1.3626 . ?
C3H S3I 1.6961 . ?
S3I C3J 1.7020 . ?
C3A C3E 1.3573 . ?
C3A C3B 1.4171 . ?
C3B C3C 1.3620 . ?
C3C S3D 1.6956 . ?
S3D C3E 1.7025 . ?
C7F C7J 1.3567 . ?
C7F C7G 1.4172 . ?
C7G C7H 1.3617 . ?
C7H S7I 1.6961 . ?
S7I C7J 1.7026 . ?
C7A C7E 1.3558 . ?
C7A C7B 1.4148 . ?
C7B C7C 1.3640 . ?
C7C S7D 1.6957 . ?
S7D C7E 1.7017 . ?
C8F C8J 1.3564 . ?
C8F C8G 1.4161 . ?
C8G C8H 1.3625 . ?
C8H S8I 1.6968 . ?
S8I C8J 1.7008 . ?
C8A C8E 1.3559 . ?
C8A C8B 1.4169 . ?
C8B C8C 1.3620 . ?
C8C S8D 1.6971 . ?
S8D C8E 1.7023 . ?
C12A C12E 1.3567 . ?
C12A C12B 1.4169 . ?
C12B C12C 1.3623 . ?
C12C S12D 1.6960 . ?
S12D C12E 1.7024 . ?
C12F C12J 1.3575 . ?
C12F C12G 1.4164 . ?
C12G C12H 1.3624 . ?
C12H S12I 1.6960 . ?
S12I C12J 1.7019 . ?
C13F C13J 1.3574 . ?
C13F C13G 1.4163 . ?
C13G C13H 1.3632 . ?
C13H S13I 1.6954 . ?
S13I C13J 1.7026 . ?
C13A C13E 1.3568 . ?
C13A C13B 1.4166 . ?
C13B C13C 1.3623 . ?
C13C S13D 1.6955 . ?
S13D C13E 1.7020 . ?
C17F C17J 1.3567 . ?
C17F C17G 1.4166 . ?
C17G C17H 1.3614 . ?
C17H S17I 1.6961 . ?
S17I C17J 1.7028 . ?
C17A C17E 1.3577 . ?
C17A C17B 1.4165 . ?
C17B C17C 1.3615 . ?
C17C S17D 1.6974 . ?
S17D C17E 1.7014 . ?
C18F C18J 1.3570 . ?
C18F C18G 1.4177 . ?
C18G C18H 1.3625 . ?
C18H S18I 1.6948 . ?
S18I C18J 1.7023 . ?
C18A C18E 1.3577 . ?
C18A C18B 1.4175 . ?
C18B C18C 1.3621 . ?
C18C S18D 1.6963 . ?
S18D C18E 1.7014 . ?
C22F C22J 1.3565 . ?
C22F C22G 1.4164 . ?
C22G C22H 1.3628 . ?
C22H S22I 1.6955 . ?
S22I C22J 1.7019 . ?
C22A C22E 1.3566 . ?
C22A C22B 1.4166 . ?
C22B C22C 1.3623 . ?
C22C S22D 1.6952 . ?
S22D C22E 1.7025 . ?
C23F C23J 1.3573 . ?
C23F C23G 1.4162 . ?
C23G C23H 1.3624 . ?
C23H S23I 1.6950 . ?
S23I C23J 1.7018 . ?
C23A C23E 1.3565 . ?
C23A C23B 1.4164 . ?
C23B C23C 1.3624 . ?
C23C S23D 1.6944 . ?
S23D C23E 1.7023 . ?
C27F C27J 1.3573 . ?
C27F C27G 1.4163 . ?
C27G C27H 1.3620 . ?
C27H S27I 1.6971 . ?
S27I C27J 1.7020 . ?
C27A C27E 1.3572 . ?
C27A C27B 1.4164 . ?
C27B C27C 1.3623 . ?
C27C S27D 1.6967 . ?
S27D C27E 1.7010 . ?
C28F C28J 1.3567 . ?
C28F C28G 1.4164 . ?
C28G C28H 1.3619 . ?
C28H S28I 1.6988 . ?
S28I C28J 1.7008 . ?
C28A C28E 1.3568 . ?
C28A C28B 1.4161 . ?
C28B C28C 1.3618 . ?
C28C S28D 1.6960 . ?
S28D C28E 1.7026 . ?
C31 Cl1 0.974(3) 6_554 ?
C31 Cl2 1.6614 . ?
C31 Cl3 1.7326 . ?
C31 Cl1 1.9165 . ?
Cl1 C31 0.974(3) 6_554 ?
Cl1 Cl2 1.472(2) 6_554 ?
Cl1 Cl1 1.887(3) 6_554 ?
Cl2 Cl1 1.4715(18) 6_554 ?
C32 Cl4 1.4598 . ?
C32 Cl4 1.4598 6_464 ?
C32 Cl6 1.7215 . ?
C32 Cl6 1.7215(19) 6_464 ?
C32 Cl5 1.8443 . ?
C32 Cl5 1.8443(18) 6_464 ?
Cl4 Cl4 1.173(2) 6_464 ?
Cl5 Cl6 0.405(2) 6_464 ?
Cl6 Cl5 0.405(2) 6_464 ?
C33 Cl8 1.7483 . ?
C33 Cl7 1.7520 . ?
C33 Cl9 1.7804 . ?
C34 Cl12 1.4392 . ?
C34 Cl11 1.8287 . ?
C34 Cl10 2.0769 . ?
C35 Cl15 1.5841 . ?
C35 Cl16 1.6342 . ?
C35 Cl18 1.6731 . ?
C35 Cl17 1.7741 . ?
C35 Cl14 1.8539 . ?
C35 Cl13 2.0387 . ?
Cl13 Cl18 1.2365 . ?
Cl14 Cl17 1.1847 . ?
Cl16 Cl18 1.7926 . ?
Cl16 Cl19 2.210(4) 6_554 ?
Cl16 Cl17 2.3699 . ?
Cl17 Cl22 2.4206 . ?
Cl18 Cl19 2.351(2) 6_554 ?
C36 Cl20 1.1500 . ?
C36 Cl23 1.1542 . ?
C36 Cl27 1.6328(17) 8_354 ?
C36 Cl25 1.6355 . ?
C36 Cl26 1.6793 . ?
C36 Cl21 1.7336 . ?
C36 Cl22 1.9704(11) 8_354 ?
C36 Cl24 2.0367(15) 8_354 ?
Cl19 Cl27 1.1745 . ?
Cl19 Cl16 2.210(4) 6_554 ?
Cl19 Cl18 2.3510(17) 6_554 ?
Cl19 Cl22 2.4054 . ?
Cl19 Cl23 2.4278(17) 7_554 ?
Cl20 Cl21 1.2193 . ?
Cl20 Cl23 1.4068 . ?
Cl20 Cl26 1.6564 . ?
Cl20 Cl27 2.4465(18) 8_354 ?
Cl21 Cl26 1.1077 . ?
Cl22 Cl24 1.1468 . ?
Cl22 Cl27 1.5601 . ?
Cl22 C36 1.9704(16) 7_554 ?
Cl23 Cl27 1.6136(11) 8_354 ?
Cl23 Cl25 2.4024 . ?
Cl23 Cl19 2.4278(13) 8_354 ?
Cl24 Cl25 2.0101(12) 7_554 ?
Cl24 C36 2.037(2) 7_554 ?
Cl24 Cl27 2.0563 . ?
Cl24 Cl25 2.4185(16) 14_645 ?
Cl25 Cl26 1.8872 . ?
Cl25 Cl24 2.0101 8_354 ?
Cl25 Cl24 2.4186(19) 14_455 ?
Cl27 Cl23 1.6136(18) 7_554 ?
Cl27 C36 1.6328(18) 7_554 ?
Cl27 Cl20 2.446(2) 7_554 ?
