#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301179.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_4301179
loop_
_publ_author_name
'Piotr J. Chmielewski'
_publ_section_title
;
Synthesis and Characterization of Transition Metal Complexes of Dimeric
N-Confused Porphyrin Linked by an o-Xylene Fragment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              432
_journal_page_last               445
_journal_paper_doi               10.1021/ic800591n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C118 H113 N8 Ni O'
_chemical_formula_weight         1717.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.856(13)
_cell_angle_beta                 107.447(13)
_cell_angle_gamma                98.818(15)
_cell_formula_units_Z            2
_cell_length_a                   17.007(3)
_cell_length_b                   18.130(3)
_cell_length_c                   18.797(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5141.1(16)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_molecular_graphics    'XP (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Xcalibur PX κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39282
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2845
_reflns_number_gt                9390
_reflns_number_total             14517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800591n-file001.cif
_cod_data_source_block           swi4dc
_cod_original_cell_volume        5141.1(15)
_cod_database_code               4301179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14382(5) 0.46032(5) 1.00497(5) 0.0302(3) Uani 1 1 d . . .
C21 C 0.2181(3) 0.3995(3) 1.0619(3) 0.0304(11) Uani 1 1 d . A .
N22 N 0.2450(3) 0.5517(2) 1.0535(2) 0.0322(9) Uani 1 1 d . A .
N23 N 0.0778(3) 0.5140(2) 0.9402(2) 0.0300(9) Uani 1 1 d . A .
N24 N 0.0493(3) 0.3625(2) 0.9533(2) 0.0294(9) Uani 1 1 d . A .
C1 C 0.1731(3) 0.3378(3) 1.0823(3) 0.0325(11) Uani 1 1 d . . .
N2 N 0.2140(3) 0.3479(3) 1.1619(3) 0.0417(12) Uani 0.50 1 d P A 1
C3 C 0.2824(3) 0.4112(3) 1.1944(3) 0.0419(12) Uani 0.50 1 d P A 1
H3A H 0.3201 0.4297 1.2467 0.050 Uiso 0.50 1 calc PR A 1
C3A C 0.2140(3) 0.3479(3) 1.1619(3) 0.0417(12) Uani 0.50 1 d P A 2
H3AA H 0.1968 0.3160 1.1885 0.050 Uiso 0.50 1 calc PR A 2
N2A N 0.2824(3) 0.4112(3) 1.1944(3) 0.0419(12) Uani 0.50 1 d P A 2
C4 C 0.2868(3) 0.4439(3) 1.1363(3) 0.0322(11) Uani 1 1 d . . .
C5 C 0.3496(3) 0.5115(3) 1.1510(3) 0.0366(12) Uani 1 1 d . A .
C6 C 0.3284(3) 0.5586(3) 1.1028(3) 0.0353(12) Uani 1 1 d . . .
C7 C 0.3848(3) 0.6265(3) 1.1051(3) 0.0386(12) Uani 1 1 d . A .
H7A H 0.4438 0.6417 1.1302 0.046 Uiso 1 1 calc R . .
C8 C 0.3377(4) 0.6646(3) 1.0645(3) 0.0406(13) Uani 1 1 d . . .
H8A H 0.3577 0.7120 1.0579 0.049 Uiso 1 1 calc R A .
C9 C 0.2507(3) 0.6191(3) 1.0332(3) 0.0338(11) Uani 1 1 d . A .
C10 C 0.1821(3) 0.6428(3) 0.9899(3) 0.0335(11) Uani 1 1 d . . .
C11 C 0.1004(3) 0.5925(3) 0.9487(3) 0.0335(11) Uani 1 1 d . A .
C12 C 0.0284(3) 0.6137(3) 0.9021(3) 0.0351(12) Uani 1 1 d . . .
H12A H 0.0271 0.6636 0.8984 0.042 Uiso 1 1 calc R A .
C13 C -0.0360(3) 0.5477(3) 0.8654(3) 0.0350(12) Uani 1 1 d . A .
H13A H -0.0907 0.5434 0.8319 0.042 Uiso 1 1 calc R . .
C14 C -0.0046(3) 0.4850(3) 0.8874(3) 0.0296(11) Uani 1 1 d . . .
C15 C -0.0507(3) 0.4051(3) 0.8559(3) 0.0311(11) Uani 1 1 d . A .
C16 C -0.0216(3) 0.3476(3) 0.8860(3) 0.0311(11) Uani 1 1 d . . .
C17 C -0.0651(3) 0.2648(3) 0.8532(3) 0.0317(11) Uani 1 1 d . A .
H17A H -0.1122 0.2402 0.8066 0.038 Uiso 1 1 calc R . .
C18 C -0.0248(3) 0.2294(3) 0.9025(3) 0.0318(11) Uani 1 1 d . . .
H18A H -0.0398 0.1760 0.8968 0.038 Uiso 1 1 calc R A .
C19 C 0.0458(3) 0.2896(3) 0.9655(3) 0.0299(11) Uani 1 1 d . A .
C20 C 0.0988(3) 0.2781(3) 1.0322(3) 0.0321(11) Uani 1 1 d . A .
C45 C 0.0944(3) 0.0818(3) 0.6465(3) 0.0343(12) Uani 1 1 d . . .
H45A H 0.1012 0.0492 0.6023 0.041 Uiso 1 1 calc R . .
N46 N 0.2550(3) 0.0457(2) 0.6387(2) 0.0350(10) Uani 1 1 d . . .
N47 N 0.1559(3) -0.1168(2) 0.5367(2) 0.0365(10) Uani 1 1 d . . .
H47A H 0.1430 -0.0756 0.5611 0.044 Uiso 1 1 calc R . .
N48 N -0.0023(3) -0.0874(2) 0.5543(2) 0.0351(10) Uani 1 1 d . . .
C25 C 0.1563(3) 0.1471(3) 0.7044(3) 0.0320(11) Uani 1 1 d . . .
N26 N 0.1174(3) 0.1801(2) 0.7586(2) 0.0340(10) Uani 1 1 d . . .
C27 C 0.0384(3) 0.1352(3) 0.7349(3) 0.0348(12) Uani 1 1 d . . .
H27A H 0.0006 0.1443 0.7613 0.042 Uiso 1 1 calc R . .
C28 C 0.0202(3) 0.0721(3) 0.6641(3) 0.0337(11) Uani 1 1 d . . .
C29 C -0.0591(3) 0.0121(3) 0.6265(3) 0.0353(12) Uani 1 1 d . . .
C30 C -0.0695(3) -0.0612(3) 0.5709(3) 0.0334(11) Uani 1 1 d . . .
C31 C -0.1497(3) -0.1209(3) 0.5238(3) 0.0388(12) Uani 1 1 d . . .
H31A H -0.2035 -0.1172 0.5242 0.047 Uiso 1 1 calc R . .
C32 C -0.1307(3) -0.1826(3) 0.4794(3) 0.0389(12) Uani 1 1 d . . .
H32A H -0.1687 -0.2298 0.4430 0.047 Uiso 1 1 calc R . .
C33 C -0.0382(3) -0.1602(3) 0.5002(3) 0.0353(12) Uani 1 1 d . . .
C34 C 0.0102(3) -0.2093(3) 0.4678(3) 0.0360(12) Uani 1 1 d . . .
C35 C 0.0969(3) -0.1884(3) 0.4880(3) 0.0358(12) Uani 1 1 d . . .
C36 C 0.1477(3) -0.2403(3) 0.4624(3) 0.0398(13) Uani 1 1 d . . .
H36A H 0.1264 -0.2931 0.4294 0.048 Uiso 1 1 calc R . .
C37 C 0.2310(4) -0.1997(3) 0.4941(3) 0.0439(13) Uani 1 1 d . . .
H37A H 0.2761 -0.2200 0.4868 0.053 Uiso 1 1 calc R . .
C38 C 0.2378(3) -0.1199(3) 0.5411(3) 0.0394(12) Uani 1 1 d . . .
C39 C 0.3124(3) -0.0602(3) 0.5781(3) 0.0411(13) Uani 1 1 d . . .
C40 C 0.3194(3) 0.0203(3) 0.6220(3) 0.0375(12) Uani 1 1 d . . .
C41 C 0.3968(3) 0.0845(3) 0.6529(3) 0.0427(13) Uani 1 1 d . . .
H41A H 0.4493 0.0809 0.6486 0.051 Uiso 1 1 calc R . .
C42 C 0.3766(3) 0.1502(3) 0.6889(3) 0.0402(13) Uani 1 1 d . . .
H42A H 0.4123 0.2013 0.7137 0.048 Uiso 1 1 calc R . .
C43 C 0.2883(3) 0.1259(3) 0.6817(3) 0.0341(11) Uani 1 1 d . . .
C44 C 0.2452(3) 0.1755(3) 0.7160(3) 0.0340(11) Uani 1 1 d . . .
C60 C 0.2470(3) 0.3724(3) 0.9885(3) 0.0306(11) Uani 1 1 d . . .
H60A H 0.2034 0.3731 0.9417 0.037 Uiso 1 1 calc R A .
H60B H 0.2990 0.4104 0.9977 0.037 Uiso 1 1 calc R . .
C61 C 0.2627(3) 0.2904(3) 0.9725(3) 0.0324(11) Uani 1 1 d . A .
C62 C 0.3257(4) 0.2760(3) 1.0315(3) 0.0408(13) Uani 1 1 d . . .
H62A H 0.3562 0.3167 1.0795 0.049 Uiso 1 1 calc R A .
C63 C 0.3427(4) 0.2036(4) 1.0198(4) 0.0505(15) Uani 1 1 d . A .
H63A H 0.3848 0.1951 1.0593 0.061 Uiso 1 1 calc R . .
C64 C 0.2967(4) 0.1421(3) 0.9479(4) 0.0472(14) Uani 1 1 d . . .
H64A H 0.3080 0.0924 0.9395 0.057 Uiso 1 1 calc R A .
C65 C 0.2342(4) 0.1552(3) 0.8891(3) 0.0412(13) Uani 1 1 d . A .
H65A H 0.2032 0.1138 0.8418 0.049 Uiso 1 1 calc R . .
C66 C 0.2170(3) 0.2295(3) 0.8997(3) 0.0319(11) Uani 1 1 d . . .
C67 C 0.1547(3) 0.2464(3) 0.8338(3) 0.0327(11) Uani 1 1 d . A .
H67A H 0.1090 0.2611 0.8507 0.039 Uiso 1 1 calc R . .
H67B H 0.1836 0.2916 0.8250 0.039 Uiso 1 1 calc R . .
C51 C 0.4323(3) 0.5348(3) 1.2167(3) 0.0396(12) Uani 1 1 d . . .
C52 C 0.4735(4) 0.6134(3) 1.2680(3) 0.0460(14) Uani 1 1 d . A .
H52A H 0.4479 0.6538 1.2603 0.055 Uiso 1 1 calc R . .
C53 C 0.5507(4) 0.6323(4) 1.3294(3) 0.0501(15) Uani 1 1 d . . .
H53A H 0.5759 0.6853 1.3606 0.060 Uiso 1 1 calc R A .
C54 C 0.5914(4) 0.5763(4) 1.3460(4) 0.0524(15) Uani 1 1 d . A .
C55 C 0.5514(4) 0.4974(4) 1.2959(4) 0.0569(17) Uani 1 1 d . . .
H55A H 0.5772 0.4575 1.3051 0.068 Uiso 1 1 calc R A .
C56 C 0.4751(4) 0.4776(4) 1.2336(4) 0.0522(15) Uani 1 1 d . A .
H56A H 0.4511 0.4247 1.2017 0.063 Uiso 1 1 calc R . .
C57 C 0.6759(4) 0.5974(5) 1.4118(4) 0.0656(19) Uani 1 1 d . . .
H57A H 0.6928 0.6535 1.4398 0.098 Uiso 1 1 calc R A .
H57B H 0.7179 0.5827 1.3900 0.098 Uiso 1 1 calc R . .
H57C H 0.6712 0.5696 1.4476 0.098 Uiso 1 1 calc R . .
C101 C 0.1997(3) 0.7254(3) 0.9896(3) 0.0364(12) Uani 1 1 d . A .
C102 C 0.1932(4) 0.7416(3) 0.9193(3) 0.0455(14) Uani 1 1 d . . .
H10A H 0.1754 0.6999 0.8716 0.055 Uiso 1 1 calc R A .
C103 C 0.2130(4) 0.8191(4) 0.9202(4) 0.0514(15) Uani 1 1 d . A .
H10B H 0.2085 0.8286 0.8731 0.062 Uiso 1 1 calc R . .
C104 C 0.2398(4) 0.8833(3) 0.9911(4) 0.0488(15) Uani 1 1 d . . .
C105 C 0.2444(4) 0.8671(3) 1.0606(4) 0.0476(14) Uani 1 1 d . A .
H10C H 0.2608 0.9088 1.1081 0.057 Uiso 1 1 calc R . .
C106 C 0.2248(4) 0.7894(3) 1.0594(3) 0.0418(13) Uani 1 1 d . . .
H10D H 0.2286 0.7800 1.1064 0.050 Uiso 1 1 calc R A .
C107 C 0.2637(4) 0.9676(4) 0.9925(5) 0.0659(19) Uani 1 1 d . A .
H10E H 0.2800 1.0036 1.0456 0.099 Uiso 1 1 calc R . .
H10F H 0.2158 0.9785 0.9583 0.099 Uiso 1 1 calc R . .
H10G H 0.3106 0.9743 0.9744 0.099 Uiso 1 1 calc R . .
C151 C -0.1335(3) 0.3813(3) 0.7878(3) 0.0330(11) Uani 1 1 d . . .
C152 C -0.2090(3) 0.3406(3) 0.7889(3) 0.0385(12) Uani 1 1 d . A .
H15A H -0.2085 0.3267 0.8332 0.046 Uiso 1 1 calc R . .
C153 C -0.2856(3) 0.3199(3) 0.7251(4) 0.0484(15) Uani 1 1 d . . .
H15B H -0.3346 0.2911 0.7271 0.058 Uiso 1 1 calc R A .
C154 C -0.2904(4) 0.3414(4) 0.6585(3) 0.0531(16) Uani 1 1 d . A .
C155 C -0.2158(4) 0.3826(4) 0.6580(3) 0.0534(17) Uani 1 1 d . . .
H15C H -0.2172 0.3981 0.6144 0.064 Uiso 1 1 calc R A .
C156 C -0.1381(4) 0.4021(3) 0.7201(3) 0.0407(13) Uani 1 1 d . A .
H15D H -0.0889 0.4291 0.7168 0.049 Uiso 1 1 calc R . .
C157 C -0.3742(4) 0.3223(6) 0.5919(4) 0.086(3) Uani 1 1 d . . .
H15E H -0.3654 0.3416 0.5514 0.128 Uiso 1 1 calc R A .
H15F H -0.4129 0.3474 0.6117 0.128 Uiso 1 1 calc R . .
H15G H -0.3980 0.2660 0.5700 0.128 Uiso 1 1 calc R . .
C201 C 0.0780(3) 0.2053(3) 1.0520(3) 0.0337(11) Uani 1 1 d . . .
C202 C 0.1416(4) 0.1668(3) 1.0751(3) 0.0425(13) Uani 1 1 d . A .
H20A H 0.1959 0.1856 1.0756 0.051 Uiso 1 1 calc R . .
C203 C 0.1247(4) 0.1008(3) 1.0973(3) 0.0467(14) Uani 1 1 d . . .
H20B H 0.1680 0.0764 1.1126 0.056 Uiso 1 1 calc R A .
C204 C 0.0440(4) 0.0703(3) 1.0971(3) 0.0412(13) Uani 1 1 d . A .
C205 C -0.0187(4) 0.1084(3) 1.0736(3) 0.0405(13) Uani 1 1 d . . .
H20C H -0.0729 0.0894 1.0732 0.049 Uiso 1 1 calc R A .
C206 C -0.0029(3) 0.1741(3) 1.0508(3) 0.0355(12) Uani 1 1 d . A .
H20D H -0.0468 0.1976 1.0345 0.043 Uiso 1 1 calc R . .
C207 C 0.0258(4) -0.0010(3) 1.1220(4) 0.0516(15) Uani 1 1 d . . .
H20E H 0.0765 -0.0194 1.1362 0.077 Uiso 1 1 calc R A .
H20F H -0.0188 -0.0426 1.0789 0.077 Uiso 1 1 calc R . .
H20G H 0.0082 0.0135 1.1668 0.077 Uiso 1 1 calc R . .
C291 C -0.1338(3) 0.0298(3) 0.6486(3) 0.0356(12) Uani 1 1 d . . .
C292 C -0.1782(3) -0.0201(3) 0.6761(3) 0.0380(12) Uani 1 1 d . . .
H29A H -0.1627 -0.0663 0.6797 0.046 Uiso 1 1 calc R . .
C293 C -0.2458(3) -0.0013(4) 0.6985(3) 0.0440(14) Uani 1 1 d . . .
H29B H -0.2740 -0.0348 0.7177 0.053 Uiso 1 1 calc R . .
C294 C -0.2721(3) 0.0668(3) 0.6926(3) 0.0419(13) Uani 1 1 d . . .
C295 C -0.2268(3) 0.1165(3) 0.6656(3) 0.0425(13) Uani 1 1 d . . .
H29C H -0.2424 0.1627 0.6619 0.051 Uiso 1 1 calc R . .
C296 C -0.1587(3) 0.0985(3) 0.6441(3) 0.0368(12) Uani 1 1 d . . .
H29D H -0.1295 0.1329 0.6264 0.044 Uiso 1 1 calc R . .
C297 C -0.3482(4) 0.0845(4) 0.7126(4) 0.0582(17) Uani 1 1 d . . .
H29E H -0.3565 0.1335 0.7053 0.087 Uiso 1 1 calc R . .
H29F H -0.3386 0.0888 0.7667 0.087 Uiso 1 1 calc R . .
H29G H -0.3981 0.0424 0.6784 0.087 Uiso 1 1 calc R . .
C341 C -0.0370(3) -0.2898(3) 0.4067(3) 0.0366(12) Uani 1 1 d . . .
C342 C -0.0345(3) -0.3070(3) 0.3303(3) 0.0375(12) Uani 1 1 d . . .
H34A H -0.0065 -0.2676 0.3170 0.045 Uiso 1 1 calc R . .
C343 C -0.0733(3) -0.3825(3) 0.2739(3) 0.0416(13) Uani 1 1 d . . .
H34B H -0.0706 -0.3926 0.2236 0.050 Uiso 1 1 calc R . .
C344 C -0.1160(4) -0.4427(3) 0.2914(3) 0.0465(14) Uani 1 1 d . . .
C345 C -0.1204(4) -0.4251(3) 0.3671(4) 0.0505(15) Uani 1 1 d . . .
H34C H -0.1498 -0.4641 0.3799 0.061 Uiso 1 1 calc R . .
C346 C -0.0812(4) -0.3497(3) 0.4237(3) 0.0453(14) Uani 1 1 d . . .
H34D H -0.0847 -0.3393 0.4738 0.054 Uiso 1 1 calc R . .
C347 C -0.1559(4) -0.5249(4) 0.2305(4) 0.0618(18) Uani 1 1 d . . .
H34E H -0.1473 -0.5256 0.1821 0.093 Uiso 1 1 calc R . .
H34F H -0.2159 -0.5391 0.2206 0.093 Uiso 1 1 calc R . .
H34G H -0.1297 -0.5623 0.2500 0.093 Uiso 1 1 calc R . .
C391 C 0.3917(4) -0.0824(3) 0.5704(3) 0.0469(14) Uani 1 1 d . . .
C392 C 0.4156(5) -0.0765(7) 0.5094(5) 0.094(3) Uani 1 1 d . . .
H39A H 0.3852 -0.0544 0.4743 0.112 Uiso 1 1 calc R . .
C393 C 0.4858(5) -0.1033(7) 0.4983(5) 0.103(3) Uani 1 1 d . . .
H39B H 0.4993 -0.0997 0.4548 0.123 Uiso 1 1 calc R . .
C394 C 0.5336(4) -0.1335(4) 0.5466(4) 0.0607(19) Uani 1 1 d . . .
C395 C 0.5110(5) -0.1372(6) 0.6095(6) 0.086(3) Uani 1 1 d . . .
H39C H 0.5435 -0.1569 0.6458 0.103 Uiso 1 1 calc R . .
C396 C 0.4414(5) -0.1127(5) 0.6209(5) 0.081(2) Uani 1 1 d . . .
H39D H 0.4280 -0.1169 0.6643 0.097 Uiso 1 1 calc R . .
C397 C 0.6086(4) -0.1641(5) 0.5331(5) 0.093(3) Uani 1 1 d . . .
H39E H 0.6151 -0.1564 0.4865 0.139 Uiso 1 1 calc R . .
H39F H 0.5981 -0.2196 0.5263 0.139 Uiso 1 1 calc R . .
H39G H 0.6598 -0.1355 0.5781 0.139 Uiso 1 1 calc R . .
C441 C 0.2927(3) 0.2597(3) 0.7648(3) 0.0361(12) Uani 1 1 d . . .
C442 C 0.3601(3) 0.2788(3) 0.8348(3) 0.0406(13) Uani 1 1 d . . .
H44A H 0.3790 0.2385 0.8510 0.049 Uiso 1 1 calc R . .
C443 C 0.4005(3) 0.3574(3) 0.8817(3) 0.0440(14) Uani 1 1 d . . .
H44B H 0.4447 0.3690 0.9297 0.053 Uiso 1 1 calc R . .
C444 C 0.3758(4) 0.4192(3) 0.8577(3) 0.0472(14) Uani 1 1 d . . .
C445 C 0.3091(4) 0.3999(3) 0.7859(3) 0.0453(14) Uani 1 1 d . . .
H44C H 0.2926 0.4405 0.7686 0.054 Uiso 1 1 calc R . .
C446 C 0.2665(3) 0.3218(3) 0.7395(3) 0.0400(12) Uani 1 1 d . . .
H44D H 0.2212 0.3103 0.6922 0.048 Uiso 1 1 calc R . .
C447 C 0.4189(5) 0.5052(4) 0.9087(4) 0.0668(19) Uani 1 1 d . . .
H44E H 0.3934 0.5390 0.8828 0.100 Uiso 1 1 calc R . .
H44F H 0.4785 0.5159 0.9166 0.100 Uiso 1 1 calc R . .
H44G H 0.4120 0.5151 0.9591 0.100 Uiso 1 1 calc R . .
C1S C 0.5906(10) 0.2902(9) 0.1075(12) 0.085(5) Uani 0.50 1 d PD . .
H1SA H 0.6158 0.3407 0.1492 0.127 Uiso 0.50 1 calc PR . .
H1SB H 0.5341 0.2890 0.0759 0.127 Uiso 0.50 1 calc PR . .
H1SC H 0.6246 0.2824 0.0748 0.127 Uiso 0.50 1 calc PR . .
C2S C 0.5867(14) 0.2301(12) 0.1404(15) 0.155(13) Uani 0.50 1 d PD . .
H2SA H 0.6458 0.2364 0.1717 0.186 Uiso 0.50 1 calc PR . .
H2SB H 0.5598 0.2473 0.1786 0.186 Uiso 0.50 1 calc PR . .
C3S C 0.5555(9) 0.1543(9) 0.1111(9) 0.070(4) Uani 0.50 1 d PD . .
H3SA H 0.5891 0.1344 0.0802 0.083 Uiso 0.50 1 calc PR . .
H3SB H 0.4990 0.1460 0.0731 0.083 Uiso 0.50 1 calc PR . .
C4S C 0.5447(18) 0.0951(10) 0.1576(12) 0.141(10) Uani 0.50 1 d PD . .
H4SA H 0.5989 0.1072 0.2002 0.169 Uiso 0.50 1 calc PR . .
H4SB H 0.5040 0.1091 0.1824 0.169 Uiso 0.50 1 calc PR . .
C5S C 0.5182(9) 0.0092(8) 0.1193(9) 0.069(4) Uani 0.50 1 d PD . .
H5SA H 0.4618 -0.0022 0.0799 0.083 Uiso 0.50 1 calc PR . .
H5SB H 0.5555 -0.0031 0.0900 0.083 Uiso 0.50 1 calc PR . .
C6S C 0.5133(12) -0.0468(10) 0.1551(10) 0.106(7) Uani 0.50 1 d PD . .
H6SA H 0.4803 -0.0312 0.1880 0.127 Uiso 0.50 1 calc PR . .
H6SB H 0.5710 -0.0376 0.1914 0.127 Uiso 0.50 1 calc PR . .
C7S C 0.4838(7) -0.1281(7) 0.1217(9) 0.060(3) Uani 0.50 1 d PD . .
H7SA H 0.4881 -0.1508 0.1628 0.090 Uiso 0.50 1 calc PR . .
H7SB H 0.5174 -0.1483 0.0917 0.090 Uiso 0.50 1 calc PR . .
H7SC H 0.4252 -0.1418 0.0872 0.090 Uiso 0.50 1 calc PR . .
O3E O 0.7565(17) 0.1096(19) 0.2538(17) 0.051(7) Uiso 0.15 1 d P B -5
O2E O 0.8265(18) 0.1804(18) 0.3002(17) 0.026(6) Uiso 0.10 1 d P C -8
O1C O 0.8930(6) 0.0616(6) 0.2223(6) 0.074(3) Uiso 0.50 1 d P D -4
H1CA H 0.9410 0.0821 0.2559 0.111 Uiso 0.50 1 calc PR D -4
H2CB H 0.8548 0.0696 0.2449 0.111 Uiso 0.50 1 d PR D -4
C1W C 0.351(2) 0.1617(17) 1.2072(18) 0.176(12) Uiso 0.50 1 d PD E -7
H1WA H 0.3027 0.1166 1.1782 0.263 Uiso 0.50 1 calc PR E -7
H1WB H 0.3965 0.1464 1.2394 0.263 Uiso 0.50 1 calc PR E -7
H1WC H 0.3694 0.1814 1.1708 0.263 Uiso 0.50 1 calc PR E -7
C2W C 0.3275(14) 0.2223(12) 1.2567(13) 0.116(7) Uiso 0.50 1 d PD E -7
H2WA H 0.2797 0.2336 1.2215 0.139 Uiso 0.50 1 calc PR E -7
H2WB H 0.3049 0.1979 1.2888 0.139 Uiso 0.50 1 calc PR E -7
C3W C 0.3786(14) 0.2926(12) 1.3060(13) 0.112(7) Uiso 0.50 1 d PD E -7
H3WA H 0.3933 0.3209 1.2729 0.135 Uiso 0.50 1 calc PR E -7
H3WB H 0.4308 0.2819 1.3351 0.135 Uiso 0.50 1 calc PR E -7
C4W C 0.3564(17) 0.3533(14) 1.3690(16) 0.162(11) Uiso 0.50 1 d PD E -7
H4WA H 0.2963 0.3487 1.3434 0.194 Uiso 0.50 1 calc PR E -7
H4WB H 0.3595 0.3301 1.4103 0.194 Uiso 0.50 1 calc PR E -7
C5W C 0.3939(15) 0.4399(12) 1.4131(14) 0.138(9) Uiso 0.50 1 d PD E -7
H5WA H 0.3981 0.4616 1.3721 0.166 Uiso 0.50 1 calc PR E -7
H5WB H 0.3483 0.4576 1.4279 0.166 Uiso 0.50 1 calc PR E -7
C6W C 0.4662(15) 0.4840(15) 1.4773(16) 0.138(9) Uiso 0.50 1 d PD E -7
H6WA H 0.5096 0.4638 1.4603 0.166 Uiso 0.50 1 calc PR E -7
H6WB H 0.4603 0.4593 1.5158 0.166 Uiso 0.50 1 calc PR E -7
C7W C 0.5132(19) 0.5618(14) 1.5276(18) 0.168(12) Uiso 0.50 1 d PD E -7
H7WA H 0.5602 0.5594 1.5700 0.252 Uiso 0.50 1 calc PR E -7
H7WB H 0.4770 0.5889 1.5492 0.252 Uiso 0.50 1 calc PR E -7
H7WC H 0.5345 0.5898 1.4979 0.252 Uiso 0.50 1 calc PR E -7
O1 O 0.3232(9) 0.2904(9) 1.1639(9) 0.045(4) Uiso 0.25 1 d P F -11
C1U C 1.105(2) 0.3978(18) 0.333(2) 0.227(17) Uiso 0.50 1 d PD G -3
H1UA H 1.1587 0.4198 0.3300 0.341 Uiso 0.50 1 calc PR G -3
H1UB H 1.1070 0.4201 0.3864 0.341 Uiso 0.50 1 calc PR G -3
H1UC H 1.0600 0.4098 0.2973 0.341 Uiso 0.50 1 calc PR G -3
C2U C 1.091(2) 0.3120(18) 0.312(3) 0.223(17) Uiso 0.50 1 d PD G -3
H2UA H 1.0868 0.2895 0.2577 0.267 Uiso 0.50 1 calc PR G -3
H2UB H 1.1401 0.3003 0.3455 0.267 Uiso 0.50 1 calc PR G -3
C3U C 1.0226(15) 0.2781(12) 0.3205(17) 0.143(9) Uiso 0.50 1 d PD G -3
H3UA H 0.9780 0.3003 0.2954 0.172 Uiso 0.50 1 calc PR G -3
H3UB H 1.0330 0.2981 0.3768 0.172 Uiso 0.50 1 calc PR G -3
C4U C 0.9812(12) 0.1866(11) 0.2927(14) 0.117(7) Uiso 0.50 1 d PD G -3
H4UA H 0.9833 0.1626 0.2406 0.140 Uiso 0.50 1 calc PR G -3
H4UB H 1.0170 0.1652 0.3284 0.140 Uiso 0.50 1 calc PR G -3
C5U C 0.8920(9) 0.1600(9) 0.2879(11) 0.085(5) Uiso 0.50 1 d PD G -3
H5UA H 0.8929 0.1807 0.3416 0.102 Uiso 0.50 1 calc PR G -3
H5UB H 0.8592 0.1880 0.2580 0.102 Uiso 0.50 1 calc PR G -3
C6U C 0.8421(9) 0.0795(9) 0.2567(10) 0.081(4) Uiso 0.50 1 d PD G -3
H6UA H 0.8536 0.0527 0.2100 0.097 Uiso 0.50 1 calc PR G -3
H6UB H 0.8627 0.0544 0.2956 0.097 Uiso 0.50 1 calc PR G -3
C7U C 0.7521(8) 0.0647(10) 0.2353(9) 0.064(4) Uiso 0.50 1 d PD G -3
H7UA H 0.7270 0.0085 0.2149 0.097 Uiso 0.50 1 calc PR G -3
H7UB H 0.7297 0.0873 0.1954 0.097 Uiso 0.50 1 calc PR G -3
H7UC H 0.7388 0.0882 0.2811 0.097 Uiso 0.50 1 calc PR G -3
C7H C 0.3748(16) 0.2397(17) 1.2394(16) 0.140(9) Uiso 0.50 1 d PD H -9
H7HA H 0.3230 0.2392 1.2502 0.210 Uiso 0.50 1 calc PR H -9
H7HB H 0.3853 0.1880 1.2311 0.210 Uiso 0.50 1 calc PR H -9
H7HC H 0.3694 0.2537 1.1928 0.210 Uiso 0.50 1 calc PR H -9
C6H C 0.4443(18) 0.297(2) 1.3053(18) 0.193(14) Uiso 0.50 1 d PD H -9
H6HA H 0.4265 0.3455 1.3174 0.232 Uiso 0.50 1 calc PR H -9
H6HB H 0.4492 0.2784 1.3500 0.232 Uiso 0.50 1 calc PR H -9
C5H C 0.5219(19) 0.316(4) 1.305(3) 0.51(6) Uiso 0.50 1 d PD H -9
H5HA H 0.5190 0.3554 1.2790 0.609 Uiso 0.50 1 calc PR H -9
H5HB H 0.5251 0.2693 1.2673 0.609 Uiso 0.50 1 calc PR H -9
C4H C 0.6138(17) 0.347(3) 1.369(3) 0.30(3) Uiso 0.50 1 d PD H -9
H4HA H 0.6244 0.4043 1.3845 0.362 Uiso 0.50 1 calc PR H -9
H4HB H 0.6070 0.3343 1.4141 0.362 Uiso 0.50 1 calc PR H -9
C3H C 0.6964(15) 0.3327(17) 1.3701(17) 0.169(11) Uiso 0.50 1 d PD H -9
H3HA H 0.6934 0.2795 1.3721 0.203 Uiso 0.50 1 calc PR H -9
H3HB H 0.6977 0.3300 1.3182 0.203 Uiso 0.50 1 calc PR H -9
C2H C 0.7775(15) 0.3785(17) 1.4242(17) 0.154(10) Uiso 0.50 1 d PD H -9
H2HA H 0.7755 0.4327 1.4288 0.185 Uiso 0.50 1 calc PR H -9
H2HB H 0.7782 0.3735 1.4745 0.185 Uiso 0.50 1 calc PR H -9
C1H C 0.8594(16) 0.376(2) 1.425(2) 0.181(12) Uiso 0.50 1 d PD H -9
H1HA H 0.9009 0.4172 1.4706 0.271 Uiso 0.50 1 calc PR H -9
H1HB H 0.8651 0.3839 1.3777 0.271 Uiso 0.50 1 calc PR H -9
H1HC H 0.8686 0.3254 1.4259 0.271 Uiso 0.50 1 calc PR H -9
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N23 Ni1 N22 92.30(17) . . ?
N23 Ni1 N24 90.75(17) . . ?
N22 Ni1 N24 174.68(16) . . ?
N23 Ni1 C21 173.13(18) . . ?
N22 Ni1 C21 87.41(18) . . ?
N24 Ni1 C21 89.04(18) . . ?
C4 C21 C1 101.8(4) . . ?
C4 C21 C60 114.7(4) . . ?
C1 C21 C60 117.7(4) . . ?
C4 C21 Ni1 118.3(3) . . ?
C1 C21 Ni1 115.9(3) . . ?
C60 C21 Ni1 89.3(3) . . ?
C9 N22 C6 104.8(4) . . ?
C9 N22 Ni1 124.5(3) . . ?
C6 N22 Ni1 129.9(3) . . ?
C11 N23 C14 106.1(4) . . ?
C11 N23 Ni1 125.8(3) . . ?
C14 N23 Ni1 127.3(3) . . ?
C16 N24 C19 104.6(4) . . ?
C16 N24 Ni1 125.7(3) . . ?
C19 N24 Ni1 128.7(3) . . ?
N2 C1 C20 123.7(5) . . ?
N2 C1 C21 109.5(4) . . ?
C20 C1 C21 126.8(4) . . ?
C3 N2 C1 109.6(4) . . ?
N2 C3 C4 108.3(4) . . ?
C3 C4 C5 122.9(5) . . ?
C3 C4 C21 110.8(4) . . ?
C5 C4 C21 126.3(4) . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C51 121.2(5) . . ?
C6 C5 C51 121.7(5) . . ?
N22 C6 C5 124.4(5) . . ?
N22 C6 C7 109.6(5) . . ?
C5 C6 C7 125.5(5) . . ?
C8 C7 C6 107.5(5) . . ?
C7 C8 C9 107.7(5) . . ?
N22 C9 C10 126.1(5) . . ?
N22 C9 C8 110.1(5) . . ?
C10 C9 C8 123.7(5) . . ?
C11 C10 C9 122.9(5) . . ?
C11 C10 C101 120.0(5) . . ?
C9 C10 C101 117.1(5) . . ?
N23 C11 C10 125.3(5) . . ?
N23 C11 C12 109.6(4) . . ?
C10 C11 C12 124.8(5) . . ?
C13 C12 C11 107.0(5) . . ?
C12 C13 C14 107.0(5) . . ?
N23 C14 C15 125.4(4) . . ?
N23 C14 C13 110.2(4) . . ?
C15 C14 C13 124.4(4) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 C151 119.6(4) . . ?
C14 C15 C151 118.3(4) . . ?
N24 C16 C15 125.5(4) . . ?
N24 C16 C17 110.6(4) . . ?
C15 C16 C17 123.8(4) . . ?
C18 C17 C16 107.3(4) . . ?
C17 C18 C19 107.2(4) . . ?
N24 C19 C20 124.9(4) . . ?
N24 C19 C18 110.1(4) . . ?
C20 C19 C18 124.8(5) . . ?
C19 C20 C1 118.6(5) . . ?
C19 C20 C201 122.0(4) . . ?
C1 C20 C201 119.3(4) . . ?
C25 C45 C28 110.2(4) . . ?
C40 N46 C43 105.5(4) . . ?
C38 N47 C35 111.7(4) . . ?
C33 N48 C30 105.0(4) . . ?
C45 C25 N26 105.6(4) . . ?
C45 C25 C44 130.2(4) . . ?
N26 C25 C44 124.0(4) . . ?
C27 N26 C25 108.8(4) . . ?
C27 N26 C67 121.5(4) . . ?
C25 N26 C67 129.4(4) . . ?
N26 C27 C28 110.4(4) . . ?
C45 C28 C27 105.0(4) . . ?
C45 C28 C29 132.1(4) . . ?
C27 C28 C29 122.8(4) . . ?
C30 C29 C28 123.0(5) . . ?
C30 C29 C291 119.1(4) . . ?
C28 C29 C291 117.9(4) . . ?
N48 C30 C29 123.4(4) . . ?
N48 C30 C31 110.6(4) . . ?
C29 C30 C31 126.0(5) . . ?
C32 C31 C30 106.5(5) . . ?
C31 C32 C33 106.1(4) . . ?
N48 C33 C34 122.9(5) . . ?
N48 C33 C32 111.8(4) . . ?
C34 C33 C32 125.2(5) . . ?
C35 C34 C33 125.0(5) . . ?
C35 C34 C341 116.7(4) . . ?
C33 C34 C341 118.3(4) . . ?
C34 C35 N47 129.8(5) . . ?
C34 C35 C36 125.6(5) . . ?
N47 C35 C36 104.6(4) . . ?
C37 C36 C35 109.3(5) . . ?
C36 C37 C38 108.5(5) . . ?
C39 C38 N47 129.3(5) . . ?
C39 C38 C37 124.7(5) . . ?
N47 C38 C37 105.9(4) . . ?
C38 C39 C40 125.3(5) . . ?
C38 C39 C391 116.4(5) . . ?
C40 C39 C391 118.4(5) . . ?
N46 C40 C39 123.9(5) . . ?
N46 C40 C41 111.8(4) . . ?
C39 C40 C41 124.3(5) . . ?
C42 C41 C40 105.8(5) . . ?
C41 C42 C43 106.8(5) . . ?
N46 C43 C44 125.3(5) . . ?
N46 C43 C42 110.0(4) . . ?
C44 C43 C42 124.6(5) . . ?
C43 C44 C25 121.2(5) . . ?
C43 C44 C441 118.2(4) . . ?
C25 C44 C441 120.6(4) . . ?
C61 C60 C21 113.6(4) . . ?
C66 C61 C62 119.8(5) . . ?
C66 C61 C60 121.3(4) . . ?
C62 C61 C60 118.9(5) . . ?
C63 C62 C61 121.1(5) . . ?
C62 C63 C64 119.7(5) . . ?
C65 C64 C63 119.9(5) . . ?
C64 C65 C66 121.2(5) . . ?
C65 C66 C61 118.4(5) . . ?
C65 C66 C67 121.6(5) . . ?
C61 C66 C67 119.9(4) . . ?
N26 C67 C66 114.5(4) . . ?
C56 C51 C52 115.0(5) . . ?
C56 C51 C5 120.8(5) . . ?
C52 C51 C5 124.2(5) . . ?
C53 C52 C51 122.1(6) . . ?
C54 C53 C52 122.6(6) . . ?
C53 C54 C55 116.4(5) . . ?
C53 C54 C57 122.3(6) . . ?
C55 C54 C57 121.2(6) . . ?
C56 C55 C54 121.8(6) . . ?
C55 C56 C51 122.1(6) . . ?
C106 C101 C102 117.9(5) . . ?
C106 C101 C10 120.8(5) . . ?
C102 C101 C10 121.3(5) . . ?
C103 C102 C101 120.9(5) . . ?
C102 C103 C104 120.9(5) . . ?
C105 C104 C103 118.1(5) . . ?
C105 C104 C107 121.0(6) . . ?
C103 C104 C107 120.9(6) . . ?
C106 C105 C104 120.8(5) . . ?
C101 C106 C105 121.4(5) . . ?
C152 C151 C156 117.0(5) . . ?
C152 C151 C15 122.5(5) . . ?
C156 C151 C15 120.5(5) . . ?
C151 C152 C153 121.5(5) . . ?
C152 C153 C154 121.5(6) . . ?
C155 C154 C153 116.9(5) . . ?
C155 C154 C157 122.0(7) . . ?
C153 C154 C157 121.0(7) . . ?
C154 C155 C156 122.5(6) . . ?
C155 C156 C151 120.5(6) . . ?
C206 C201 C202 117.6(5) . . ?
C206 C201 C20 122.5(4) . . ?
C202 C201 C20 119.8(5) . . ?
C203 C202 C201 120.8(5) . . ?
C202 C203 C204 121.6(5) . . ?
C205 C204 C203 117.3(5) . . ?
C205 C204 C207 121.2(5) . . ?
C203 C204 C207 121.5(5) . . ?
C206 C205 C204 121.9(5) . . ?
C205 C206 C201 120.9(5) . . ?
C292 C291 C296 118.2(5) . . ?
C292 C291 C29 121.6(5) . . ?
C296 C291 C29 120.2(5) . . ?
C291 C292 C293 120.6(5) . . ?
C292 C293 C294 121.4(5) . . ?
C295 C294 C293 117.6(5) . . ?
C295 C294 C297 121.3(5) . . ?
C293 C294 C297 121.2(5) . . ?
C294 C295 C296 121.3(5) . . ?
C295 C296 C291 121.0(5) . . ?
C346 C341 C342 117.8(5) . . ?
C346 C341 C34 122.5(5) . . ?
C342 C341 C34 119.6(5) . . ?
C343 C342 C341 120.9(5) . . ?
C344 C343 C342 121.3(5) . . ?
C343 C344 C345 117.9(5) . . ?
C343 C344 C347 120.8(5) . . ?
C345 C344 C347 121.3(6) . . ?
C346 C345 C344 120.9(6) . . ?
C341 C346 C345 121.2(5) . . ?
C392 C391 C396 116.1(6) . . ?
C392 C391 C39 120.6(6) . . ?
C396 C391 C39 123.3(6) . . ?
C391 C392 C393 120.7(8) . . ?
C394 C393 C392 123.4(8) . . ?
C393 C394 C395 115.8(6) . . ?
C393 C394 C397 123.0(8) . . ?
C395 C394 C397 121.2(8) . . ?
C394 C395 C396 122.0(7) . . ?
C391 C396 C395 122.0(7) . . ?
C442 C441 C446 118.9(5) . . ?
C442 C441 C44 121.7(5) . . ?
C446 C441 C44 119.4(5) . . ?
C441 C442 C443 121.0(5) . . ?
C442 C443 C444 120.9(5) . . ?
C445 C444 C443 118.1(5) . . ?
C445 C444 C447 120.5(6) . . ?
C443 C444 C447 121.3(6) . . ?
C446 C445 C444 121.8(6) . . ?
C445 C446 C441 119.3(5) . . ?
C3S C2S C1S 134(2) . . ?
C2S C3S C4S 127.5(16) . . ?
C5S C4S C3S 122.7(16) . . ?
C6S C5S C4S 127.2(15) . . ?
C5S C6S C7S 129.6(15) . . ?
C3W C2W C1W 126(2) . . ?
C2W C3W C4W 125(2) . . ?
C5W C4W C3W 132(2) . . ?
C6W C5W C4W 134(2) . . ?
C5W C6W C7W 144(3) . . ?
C3U C2U C1U 113(2) . . ?
C2U C3U C4U 127(2) . . ?
C5U C4U C3U 118.4(16) . . ?
C6U C5U C4U 125.6(15) . . ?
C7U C6U C5U 118.6(14) . . ?
C5H C6H C7H 124(3) . . ?
C6H C5H C4H 136(4) . . ?
C3H C4H C5H 134(3) . . ?
C2H C3H C4H 127(2) . . ?
C1H C2H C3H 132(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
Ni1 N23 1.964(4) . ?
Ni1 N22 1.974(4) . ?
Ni1 N24 1.981(4) . ?
Ni1 C21 2.053(5) . ?
C21 C4 1.445(7) . ?
C21 C1 1.460(7) . ?
C21 C60 1.580(6) . ?
N22 C9 1.374(7) . ?
N22 C6 1.407(6) . ?
N23 C11 1.366(7) . ?
N23 C14 1.371(6) . ?
N24 C16 1.388(6) . ?
N24 C19 1.396(6) . ?
C1 N2 1.394(7) . ?
C1 C20 1.402(7) . ?
N2 C3 1.350(7) . ?
C3 C4 1.394(7) . ?
C4 C5 1.399(8) . ?
C5 C6 1.415(7) . ?
C5 C51 1.475(7) . ?
C6 C7 1.422(8) . ?
C7 C8 1.339(8) . ?
C8 C9 1.433(8) . ?
C9 C10 1.407(7) . ?
C10 C11 1.394(7) . ?
C10 C101 1.484(7) . ?
C11 C12 1.449(7) . ?
C12 C13 1.343(7) . ?
C13 C14 1.435(7) . ?
C14 C15 1.404(7) . ?
C15 C16 1.401(7) . ?
C15 C151 1.496(7) . ?
C16 C17 1.435(7) . ?
C17 C18 1.349(7) . ?
C18 C19 1.440(7) . ?
C19 C20 1.397(7) . ?
C20 C201 1.487(7) . ?
C45 C25 1.386(7) . ?
C45 C28 1.395(7) . ?
N46 C40 1.339(6) . ?
N46 C43 1.385(7) . ?
N47 C38 1.382(7) . ?
N47 C35 1.390(7) . ?
N48 C33 1.341(7) . ?
N48 C30 1.389(6) . ?
C25 N26 1.424(6) . ?
C25 C44 1.449(7) . ?
N26 C27 1.330(6) . ?
N26 C67 1.466(6) . ?
C27 C28 1.409(7) . ?
C28 C29 1.436(7) . ?
C29 C30 1.396(7) . ?
C29 C291 1.501(7) . ?
C30 C31 1.454(7) . ?
C31 C32 1.346(7) . ?
C32 C33 1.464(7) . ?
C33 C34 1.439(7) . ?
C34 C35 1.368(7) . ?
C34 C341 1.505(7) . ?
C35 C36 1.454(7) . ?
C36 C37 1.356(8) . ?
C37 C38 1.440(8) . ?
C38 C39 1.381(8) . ?
C39 C40 1.432(8) . ?
C39 C391 1.501(8) . ?
C40 C41 1.458(8) . ?
C41 C42 1.351(8) . ?
C42 C43 1.452(7) . ?
C43 C44 1.390(7) . ?
C44 C441 1.495(7) . ?
C60 C61 1.517(7) . ?
C61 C66 1.403(7) . ?
C61 C62 1.406(7) . ?
C62 C63 1.362(8) . ?
C63 C64 1.399(9) . ?
C64 C65 1.388(8) . ?
C65 C66 1.395(7) . ?
C66 C67 1.507(7) . ?
C51 C56 1.408(8) . ?
C51 C52 1.410(8) . ?
C52 C53 1.382(8) . ?
C53 C54 1.367(9) . ?
C54 C55 1.405(9) . ?
C54 C57 1.500(8) . ?
C55 C56 1.379(8) . ?
C101 C106 1.389(8) . ?
C101 C102 1.407(8) . ?
C102 C103 1.388(8) . ?
C103 C104 1.402(9) . ?
C104 C105 1.397(9) . ?
C104 C107 1.511(8) . ?
C105 C106 1.391(8) . ?
C151 C152 1.389(8) . ?
C151 C156 1.408(7) . ?
C152 C153 1.393(8) . ?
C153 C154 1.393(9) . ?
C154 C155 1.376(9) . ?
C154 C157 1.505(8) . ?
C155 C156 1.392(8) . ?
C201 C206 1.396(7) . ?
C201 C202 1.401(7) . ?
C202 C203 1.387(8) . ?
C203 C204 1.397(8) . ?
C204 C205 1.386(8) . ?
C204 C207 1.510(8) . ?
C205 C206 1.387(8) . ?
C291 C292 1.392(8) . ?
C291 C296 1.393(8) . ?
C292 C293 1.395(7) . ?
C293 C294 1.396(8) . ?
C294 C295 1.389(8) . ?
C294 C297 1.508(7) . ?
C295 C296 1.392(7) . ?
C341 C346 1.391(8) . ?
C341 C342 1.398(7) . ?
C342 C343 1.394(7) . ?
C343 C344 1.387(8) . ?
C344 C345 1.398(8) . ?
C344 C347 1.511(8) . ?
C345 C346 1.395(8) . ?
C391 C392 1.350(10) . ?
C391 C396 1.365(9) . ?
C392 C393 1.406(10) . ?
C393 C394 1.323(11) . ?
C394 C395 1.362(11) . ?
C394 C397 1.528(9) . ?
C395 C396 1.382(10) . ?
C441 C442 1.376(8) . ?
C441 C446 1.419(8) . ?
C442 C443 1.390(8) . ?
C443 C444 1.393(9) . ?
C444 C445 1.390(8) . ?
C444 C447 1.516(8) . ?
C445 C446 1.387(8) . ?
C1S C2S 1.396(18) . ?
C2S C3S 1.288(19) . ?
C3S C4S 1.580(17) . ?
C4S C5S 1.459(18) . ?
C5S C6S 1.368(16) . ?
C6S C7S 1.377(16) . ?
C1W C2W 1.42(2) . ?
C2W C3W 1.33(2) . ?
C3W C4W 1.56(2) . ?
C4W C5W 1.491(19) . ?
C5W C6W 1.374(18) . ?
C6W C7W 1.413(19) . ?
C1U C2U 1.46(2) . ?
C2U C3U 1.30(2) . ?
C3U C4U 1.57(2) . ?
C4U C5U 1.487(18) . ?
C5U C6U 1.431(16) . ?
C6U C7U 1.423(15) . ?
C7H C6H 1.43(2) . ?
C6H C5H 1.31(2) . ?
C5H C4H 1.56(2) . ?
C4H C3H 1.46(2) . ?
C3H C2H 1.404(19) . ?
C2H C1H 1.399(19) . ?
