#------------------------------------------------------------------------------
#$Date: 2019-09-23 12:15:36 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/60/7106079.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_7106079
loop_
_publ_author_name
'Shimizu, Soji'
'Zhu, Hua'
'Kobayashi, Nagao'
_publ_section_title
;
 Azepiphthalocyanine---an unprecedented large twist of a π-conjugation
 system upon core-modification with a seven-membered ring unit
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3072
_journal_page_last               3072
_journal_paper_doi               10.1039/c0cc05276k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C98 H92 N8 Ni, 3(C7 H8)'
_chemical_formula_sum            'C119 H116 N8 Ni'
_chemical_formula_weight         1716.91
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(5)
_cell_angle_beta                 108.6367(5)
_cell_angle_gamma                90.0000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.907(4)
_cell_length_b                   25.058(5)
_cell_length_c                   22.196(4)
_cell_measurement_reflns_used    19834
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.2689
_cell_measurement_theta_min      1.7764
_cell_volume                     11545(4)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir 2004'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            140563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         20299
_refine_ls_number_restraints     813
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1288P)²+11.8667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2550
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                17348
_reflns_number_total             20299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05276K.TXT
_cod_data_source_block           091118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

 Updated bibliographical information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7106079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
N1 N -0.10422(15) 0.41774(11) 0.61867(15) 0.0338(7) Uani 1 1 d . . .
C1 C -0.16920(18) 0.41745(15) 0.59216(18) 0.0369(9) Uani 1 1 d . . .
C2 C -0.19217(19) 0.36399(16) 0.57298(19) 0.0407(9) Uani 1 1 d . . .
C3 C -0.2527(2) 0.34352(18) 0.5403(2) 0.0493(11) Uani 1 1 d . . .
H1 H -0.2893 0.3663 0.5278 0.059 Uiso 1 1 calc R . .
C4 C -0.2591(2) 0.28886(18) 0.5261(2) 0.0500(11) Uani 1 1 d . . .
C5 C -0.2043(2) 0.25504(16) 0.5457(2) 0.0457(10) Uani 1 1 d . . .
C6 C -0.1438(2) 0.27621(16) 0.5784(2) 0.0453(10) Uani 1 1 d . . .
H2 H -0.1071 0.2537 0.5922 0.054 Uiso 1 1 calc R . .
C7 C -0.1380(2) 0.33102(16) 0.5907(2) 0.0427(9) Uani 1 1 d . . .
C8 C -0.08347(19) 0.36498(15) 0.62129(19) 0.0386(9) Uani 1 1 d . . .
N2 N -0.02417(16) 0.34789(12) 0.64742(16) 0.0395(8) Uani 1 1 d . . .
N3 N 0.01971(14) 0.43593(11) 0.68312(14) 0.0337(7) Uani 1 1 d . . .
C9 C 0.02340(19) 0.38105(15) 0.67670(19) 0.0389(9) Uani 1 1 d . . .
C10 C 0.08820(18) 0.36368(14) 0.70822(17) 0.0337(8) Uani 1 1 d . . .
C11 C 0.1179(2) 0.31404(16) 0.71261(19) 0.0413(9) Uani 1 1 d . . .
H3 H 0.0927 0.2836 0.6948 0.050 Uiso 1 1 calc R . .
C12 C 0.1832(2) 0.30851(15) 0.74238(19) 0.0421(9) Uani 1 1 d . . .
C13 C 0.22113(19) 0.35466(16) 0.76937(19) 0.0424(9) Uani 1 1 d . . .
C14 C 0.19053(19) 0.40429(16) 0.76584(19) 0.0394(9) Uani 1 1 d . . .
H4 H 0.2149 0.4350 0.7838 0.047 Uiso 1 1 calc R . .
C15 C 0.12405(18) 0.40840(15) 0.73590(18) 0.0371(9) Uani 1 1 d . . .
C16 C 0.07967(17) 0.45304(14) 0.72028(17) 0.0326(8) Uani 1 1 d . . .
N4 N 0.09696(14) 0.50311(12) 0.73960(14) 0.0341(7) Uani 1 1 d . . .
N5 N 0.00001(14) 0.53930(12) 0.66597(14) 0.0312(7) Uani 1 1 d . . .
C17 C 0.05842(16) 0.54328(14) 0.71418(17) 0.0307(8) Uani 1 1 d . . .
C18 C 0.07424(17) 0.59984(14) 0.72670(18) 0.0339(8) Uani 1 1 d . . .
C19 C 0.12162(18) 0.62782(15) 0.77394(19) 0.0377(9) Uani 1 1 d . . .
H5 H 0.1526 0.6092 0.8072 0.045 Uiso 1 1 calc R . .
C20 C 0.12249(18) 0.68352(15) 0.77123(18) 0.0383(9) Uani 1 1 d . . .
C21 C 0.07866(19) 0.71145(15) 0.71983(19) 0.0408(9) Uani 1 1 d . . .
C22 C 0.03106(19) 0.68298(15) 0.67385(19) 0.0394(9) Uani 1 1 d . . .
H6 H 0.0008 0.7012 0.6397 0.047 Uiso 1 1 calc R . .
C23 C 0.02855(17) 0.62768(14) 0.67871(17) 0.0327(8) Uani 1 1 d . . .
C24 C -0.01698(17) 0.58927(14) 0.64230(17) 0.0326(8) Uani 1 1 d . . .
N6 N -0.06779(15) 0.60251(12) 0.59205(15) 0.0360(7) Uani 1 1 d . . .
N7 N -0.12603(14) 0.52332(11) 0.59812(14) 0.0313(7) Uani 1 1 d . . .
C25 C -0.11824(18) 0.57109(15) 0.57186(18) 0.0374(9) Uani 1 1 d . . .
C26 C -0.1680(2) 0.59063(15) 0.51146(18) 0.0406(9) Uani 1 1 d . . .
C27 C -0.1445(2) 0.60256(18) 0.4611(2) 0.0506(11) Uani 1 1 d . . .
H7 H -0.1003 0.5970 0.4660 0.061 Uiso 1 1 calc R . .
C28 C -0.1854(3) 0.6224(2) 0.4043(2) 0.0659(14) Uani 1 1 d . . .
H8 H -0.1699 0.6298 0.3698 0.079 Uiso 1 1 calc R . .
C29 C -0.2496(3) 0.6313(2) 0.3985(3) 0.0756(16) Uani 1 1 d . . .
H9 H -0.2780 0.6449 0.3597 0.091 Uiso 1 1 calc R . .
C30 C -0.2723(2) 0.6208(2) 0.4476(2) 0.0657(14) Uani 1 1 d . . .
H10 H -0.3164 0.6274 0.4425 0.079 Uiso 1 1 calc R . .
C31 C -0.23215(19) 0.60027(17) 0.5056(2) 0.0452(10) Uani 1 1 d . . .
C32 C -0.25524(19) 0.59270(17) 0.5599(2) 0.0466(10) Uani 1 1 d . . .
C33 C -0.2988(2) 0.62907(19) 0.5733(3) 0.0594(13) Uani 1 1 d . . .
H11 H -0.3137 0.6588 0.5460 0.071 Uiso 1 1 calc R . .
C34 C -0.3199(2) 0.62246(19) 0.6244(3) 0.0614(13) Uani 1 1 d . . .
H12 H -0.3487 0.6477 0.6324 0.074 Uiso 1 1 calc R . .
C35 C -0.2998(2) 0.57948(19) 0.6644(3) 0.0591(12) Uani 1 1 d . . .
H13 H -0.3144 0.5751 0.7000 0.071 Uiso 1 1 calc R . .
C36 C -0.25804(19) 0.54260(18) 0.6523(2) 0.0466(10) Uani 1 1 d . . .
H14 H -0.2449 0.5125 0.6794 0.056 Uiso 1 1 calc R . .
C37 C -0.23500(18) 0.54891(15) 0.6009(2) 0.0417(9) Uani 1 1 d . . .
C38 C -0.18771(18) 0.50836(15) 0.59304(18) 0.0368(9) Uani 1 1 d . . .
N8 N -0.20910(15) 0.45883(13) 0.58770(16) 0.0405(8) Uani 1 1 d . . .
Ni1 Ni -0.05285(2) 0.479028(17) 0.64181(2) 0.03146(16) Uani 1 1 d . . .
C39 C -0.3247(2) 0.2712(2) 0.4862(3) 0.0627(13) Uani 1 1 d . . .
C40 C -0.3775(3) 0.2855(3) 0.5042(4) 0.114(3) Uani 1 1 d . . .
H15 H -0.3713 0.3037 0.5432 0.137 Uiso 1 1 calc R . .
C41 C -0.4385(4) 0.2735(4) 0.4658(6) 0.158(5) Uani 1 1 d . . .
H16 H -0.4737 0.2842 0.4792 0.189 Uiso 1 1 calc R . .
C42 C -0.4517(4) 0.2466(4) 0.4087(6) 0.149(4) Uani 1 1 d . A .
C43 C -0.3988(3) 0.2324(3) 0.3913(3) 0.095(2) Uani 1 1 d . . .
H17 H -0.4052 0.2140 0.3523 0.114 Uiso 1 1 calc R . .
C44 C -0.3359(3) 0.2444(2) 0.4295(3) 0.0688(14) Uani 1 1 d . . .
H18 H -0.3006 0.2339 0.4162 0.083 Uiso 1 1 calc R . .
C45 C -0.5217(4) 0.2374(5) 0.3662(6) 0.184(4) Uani 1 1 d DU . .
C46A C -0.535(2) 0.286(2) 0.321(3) 0.188(9) Uani 0.46(2) 1 d PDU A 1
H117 H -0.5105 0.2821 0.2912 0.282 Uiso 0.46(2) 1 calc PR A 1
H118 H -0.5210 0.3186 0.3461 0.282 Uiso 0.46(2) 1 calc PR A 1
H119 H -0.5808 0.2881 0.2977 0.282 Uiso 0.46(2) 1 calc PR A 1
C47A C -0.5631(11) 0.2555(12) 0.4122(14) 0.179(7) Uani 0.46(2) 1 d PDU A 1
H120 H -0.6093 0.2522 0.3889 0.269 Uiso 0.46(2) 1 calc PR A 1
H121 H -0.5531 0.2927 0.4254 0.269 Uiso 0.46(2) 1 calc PR A 1
H122 H -0.5520 0.2325 0.4499 0.269 Uiso 0.46(2) 1 calc PR A 1
C48A C -0.5361(10) 0.1805(7) 0.3703(16) 0.163(9) Uani 0.46(2) 1 d PDU A 1
H123 H -0.5824 0.1745 0.3505 0.245 Uiso 0.46(2) 1 calc PR A 1
H124 H -0.5233 0.1697 0.4151 0.245 Uiso 0.46(2) 1 calc PR A 1
H125 H -0.5122 0.1594 0.3482 0.245 Uiso 0.46(2) 1 calc PR A 1
C49 C -0.2097(2) 0.19628(17) 0.5364(2) 0.0513(11) Uani 1 1 d . . .
C50 C -0.2568(3) 0.16651(19) 0.5498(2) 0.0632(14) Uani 1 1 d . . .
H28 H -0.2890 0.1845 0.5622 0.076 Uiso 1 1 calc R . .
C51 C -0.2589(4) 0.1111(2) 0.5458(3) 0.0795(18) Uani 1 1 d . . .
H29 H -0.2927 0.0924 0.5547 0.095 Uiso 1 1 calc R . .
C52 C -0.2132(4) 0.0830(2) 0.5293(3) 0.0771(18) Uani 1 1 d . B .
C53 C -0.1654(3) 0.1117(2) 0.5160(3) 0.0770(16) Uani 1 1 d . . .
H30 H -0.1331 0.0933 0.5041 0.092 Uiso 1 1 calc R . .
C54 C -0.1637(3) 0.16803(18) 0.5197(2) 0.0636(13) Uani 1 1 d . . .
H31 H -0.1300 0.1868 0.5106 0.076 Uiso 1 1 calc R . .
C55 C -0.2144(4) 0.0215(2) 0.5277(3) 0.0963(19) Uani 1 1 d DU . .
C56A C -0.2807(8) 0.0032(5) 0.4822(8) 0.136(6) Uani 0.71(2) 1 d PDU B 1
H126 H -0.2934 0.0262 0.4445 0.204 Uiso 0.71(2) 1 calc PR B 1
H127 H -0.3130 0.0055 0.5040 0.204 Uiso 0.71(2) 1 calc PR B 1
H128 H -0.2775 -0.0338 0.4691 0.204 Uiso 0.71(2) 1 calc PR B 1
C57A C -0.1952(9) -0.0011(5) 0.5938(5) 0.104(4) Uani 0.71(2) 1 d PDU B 1
H129 H -0.2230 0.0138 0.6165 0.156 Uiso 0.71(2) 1 calc PR B 1
H130 H -0.1503 0.0081 0.6164 0.156 Uiso 0.71(2) 1 calc PR B 1
H131 H -0.1999 -0.0400 0.5915 0.156 Uiso 0.71(2) 1 calc PR B 1
C58A C -0.1661(9) -0.0036(4) 0.4994(9) 0.128(4) Uani 0.71(2) 1 d PDU B 1
H132 H -0.1679 -0.0426 0.5025 0.192 Uiso 0.71(2) 1 calc PR B 1
H133 H -0.1226 0.0089 0.5228 0.192 Uiso 0.71(2) 1 calc PR B 1
H134 H -0.1770 0.0067 0.4546 0.192 Uiso 0.71(2) 1 calc PR B 1
C59 C 0.2114(2) 0.25449(16) 0.74217(19) 0.0435(10) Uani 1 1 d . . .
C60 C 0.1970(2) 0.22563(19) 0.6860(2) 0.0602(13) Uani 1 1 d . . .
H41 H 0.1694 0.2411 0.6479 0.072 Uiso 1 1 calc R . .
C61 C 0.2214(3) 0.1753(2) 0.6836(2) 0.0638(14) Uani 1 1 d . . .
H42 H 0.2107 0.1569 0.6441 0.077 Uiso 1 1 calc R . .
C62 C 0.2617(2) 0.15088(17) 0.7386(2) 0.0515(11) Uani 1 1 d . C .
C63 C 0.2751(2) 0.17920(18) 0.7948(2) 0.0530(11) Uani 1 1 d . . .
H43 H 0.3020 0.1634 0.8329 0.064 Uiso 1 1 calc R . .
C64 C 0.2508(2) 0.22981(17) 0.7975(2) 0.0500(11) Uani 1 1 d . . .
H44 H 0.2609 0.2479 0.8371 0.060 Uiso 1 1 calc R . .
C65 C 0.2891(3) 0.09484(19) 0.7361(2) 0.0664(13) Uani 1 1 d DU . .
C66A C 0.2544(10) 0.0652(8) 0.6730(8) 0.089(5) Uani 0.54(2) 1 d PDU C 1
H135 H 0.2691 0.0797 0.6389 0.133 Uiso 0.54(2) 1 calc PR C 1
H136 H 0.2078 0.0702 0.6620 0.133 Uiso 0.54(2) 1 calc PR C 1
H137 H 0.2646 0.0270 0.6782 0.133 Uiso 0.54(2) 1 calc PR C 1
C67A C 0.2771(11) 0.0588(5) 0.7897(7) 0.088(4) Uani 0.54(2) 1 d PDU C 1
H138 H 0.2975 0.0239 0.7902 0.132 Uiso 0.54(2) 1 calc PR C 1
H139 H 0.2307 0.0540 0.7810 0.132 Uiso 0.54(2) 1 calc PR C 1
H140 H 0.2957 0.0761 0.8311 0.132 Uiso 0.54(2) 1 calc PR C 1
C68A C 0.3600(6) 0.0999(7) 0.7452(12) 0.107(5) Uani 0.54(2) 1 d PDU C 1
H141 H 0.3769 0.0652 0.7376 0.160 Uiso 0.54(2) 1 calc PR C 1
H142 H 0.3827 0.1115 0.7887 0.160 Uiso 0.54(2) 1 calc PR C 1
H143 H 0.3665 0.1261 0.7151 0.160 Uiso 0.54(2) 1 calc PR C 1
C69 C 0.2926(2) 0.35353(18) 0.7962(2) 0.0482(11) Uani 1 1 d . . .
C70 C 0.3313(2) 0.3230(2) 0.7704(2) 0.0610(13) Uani 1 1 d . . .
H54 H 0.3114 0.3002 0.7354 0.073 Uiso 1 1 calc R . .
C71 C 0.3981(3) 0.3249(3) 0.7945(3) 0.0781(17) Uani 1 1 d . . .
H55 H 0.4227 0.3038 0.7752 0.094 Uiso 1 1 calc R . .
C72 C 0.4289(2) 0.3563(3) 0.8450(3) 0.0793(18) Uani 1 1 d . . .
C73 C 0.3904(3) 0.3876(3) 0.8721(3) 0.0802(18) Uani 1 1 d . . .
H56 H 0.4106 0.4099 0.9075 0.096 Uiso 1 1 calc R . .
C74 C 0.3238(2) 0.3861(2) 0.8480(2) 0.0589(13) Uani 1 1 d . . .
H57 H 0.2990 0.4075 0.8669 0.071 Uiso 1 1 calc R . .
C75 C 0.5036(3) 0.3600(4) 0.8736(4) 0.117(2) Uani 1 1 d DU . .
C76 C 0.5362(4) 0.3160(5) 0.8456(5) 0.173(4) Uani 1 1 d DU . .
H58 H 0.5246 0.3209 0.7995 0.259 Uiso 1 1 calc R . .
H59 H 0.5215 0.2809 0.8546 0.259 Uiso 1 1 calc R . .
H60 H 0.5831 0.3185 0.8648 0.259 Uiso 1 1 calc R . .
C77 C 0.5243(3) 0.4138(4) 0.8572(5) 0.160(4) Uani 1 1 d DU . .
H61 H 0.5094 0.4416 0.8803 0.240 Uiso 1 1 calc R . .
H62 H 0.5056 0.4200 0.8114 0.240 Uiso 1 1 calc R . .
H63 H 0.5714 0.4150 0.8693 0.240 Uiso 1 1 calc R . .
C78 C 0.5257(3) 0.3492(4) 0.9437(4) 0.142(3) Uani 1 1 d DU . .
H64 H 0.5726 0.3449 0.9590 0.212 Uiso 1 1 calc R . .
H65 H 0.5053 0.3165 0.9521 0.212 Uiso 1 1 calc R . .
H66 H 0.5135 0.3792 0.9658 0.212 Uiso 1 1 calc R . .
C79 C 0.16887(19) 0.71286(15) 0.8255(2) 0.0432(10) Uani 1 1 d . . .
C80 C 0.1628(2) 0.70777(16) 0.8866(2) 0.0455(10) Uani 1 1 d . . .
H67 H 0.1317 0.6841 0.8933 0.055 Uiso 1 1 calc R . .
C81 C 0.2021(2) 0.73712(18) 0.9367(2) 0.0541(11) Uani 1 1 d . . .
H68 H 0.1979 0.7327 0.9777 0.065 Uiso 1 1 calc R . .
C82 C 0.2479(2) 0.77300(19) 0.9291(2) 0.0579(12) Uani 1 1 d . . .
C83 C 0.2540(2) 0.77657(19) 0.8699(3) 0.0607(13) Uani 1 1 d . . .
H69 H 0.2856 0.8000 0.8637 0.073 Uiso 1 1 calc R . .
C84 C 0.2159(2) 0.74714(17) 0.8184(2) 0.0519(11) Uani 1 1 d . . .
H70 H 0.2221 0.7505 0.7782 0.062 Uiso 1 1 calc R . .
C85 C 0.2871(3) 0.8074(2) 0.9861(3) 0.0799(16) Uani 1 1 d DU . .
C86 C 0.3316(5) 0.7729(3) 1.0340(4) 0.170(4) Uani 1 1 d DU . .
H71 H 0.3069 0.7500 1.0536 0.255 Uiso 1 1 calc R . .
H72 H 0.3614 0.7950 1.0668 0.255 Uiso 1 1 calc R . .
H73 H 0.3561 0.7506 1.0136 0.255 Uiso 1 1 calc R . .
C87 C 0.3224(4) 0.8532(3) 0.9655(4) 0.108(2) Uani 1 1 d DU . .
H74 H 0.3403 0.8775 1.0014 0.163 Uiso 1 1 calc R . .
H75 H 0.2921 0.8726 0.9302 0.163 Uiso 1 1 calc R . .
H76 H 0.3574 0.8387 0.9519 0.163 Uiso 1 1 calc R . .
C88 C 0.2394(4) 0.8392(3) 1.0112(4) 0.119(2) Uani 1 1 d DU . .
H77 H 0.2248 0.8165 1.0399 0.178 Uiso 1 1 calc R . .
H78 H 0.2022 0.8502 0.9753 0.178 Uiso 1 1 calc R . .
H79 H 0.2610 0.8708 1.0343 0.178 Uiso 1 1 calc R . .
C89 C 0.0807(2) 0.77005(16) 0.7105(2) 0.0466(10) Uani 1 1 d . . .
C90 C 0.0811(2) 0.80748(17) 0.7571(2) 0.0517(11) Uani 1 1 d . . .
H80 H 0.0818 0.7956 0.7980 0.062 Uiso 1 1 calc R . .
C91 C 0.0803(3) 0.86190(18) 0.7447(3) 0.0630(13) Uani 1 1 d . . .
H81 H 0.0803 0.8865 0.7773 0.076 Uiso 1 1 calc R . .
C92 C 0.0796(3) 0.88105(18) 0.6864(3) 0.0674(15) Uani 1 1 d . . .
C93 C 0.0774(3) 0.84369(19) 0.6386(3) 0.0727(15) Uani 1 1 d . . .
H82 H 0.0751 0.8556 0.5974 0.087 Uiso 1 1 calc R . .
C94 C 0.0784(3) 0.78994(17) 0.6514(2) 0.0611(13) Uani 1 1 d . . .
H83 H 0.0776 0.7654 0.6185 0.073 Uiso 1 1 calc R . .
C95 C 0.0758(3) 0.94164(19) 0.6708(4) 0.0916(18) Uani 1 1 d DU . .
C96 C 0.1126(5) 0.9740(2) 0.7309(4) 0.130(3) Uani 1 1 d DU . .
H84 H 0.1571 0.9611 0.7475 0.195 Uiso 1 1 calc R . .
H85 H 0.0914 0.9694 0.7633 0.195 Uiso 1 1 calc R . .
H86 H 0.1126 1.0119 0.7199 0.195 Uiso 1 1 calc R . .
C97 C 0.1040(5) 0.9544(2) 0.6179(5) 0.127(3) Uani 1 1 d DU . .
H87 H 0.1497 0.9445 0.6316 0.191 Uiso 1 1 calc R . .
H88 H 0.0997 0.9927 0.6085 0.191 Uiso 1 1 calc R . .
H89 H 0.0808 0.9342 0.5797 0.191 Uiso 1 1 calc R . .
C98 C 0.0046(4) 0.9587(3) 0.6484(5) 0.135(3) Uani 1 1 d DU . .
H90 H 0.0018 0.9976 0.6440 0.202 Uiso 1 1 calc R . .
H91 H -0.0157 0.9473 0.6797 0.202 Uiso 1 1 calc R . .
H92 H -0.0176 0.9420 0.6073 0.202 Uiso 1 1 calc R . .
C99 C 0.0368(4) 0.1106(3) 0.5913(4) 0.136(3) Uani 1 1 d DU . .
H93 H 0.0748 0.1064 0.6291 0.204 Uiso 1 1 calc R . .
H94 H 0.0351 0.0811 0.5618 0.204 Uiso 1 1 calc R . .
H95 H -0.0022 0.1102 0.6039 0.204 Uiso 1 1 calc R . .
C100 C 0.0409(3) 0.1617(3) 0.5600(3) 0.0830(16) Uani 1 1 d DU . .
C101 C 0.0637(3) 0.1633(3) 0.5082(3) 0.0901(18) Uani 1 1 d DU . .
H96 H 0.0757 0.1312 0.4922 0.108 Uiso 1 1 calc R . .
C102 C 0.0688(4) 0.2105(3) 0.4808(3) 0.097(2) Uani 1 1 d DU . .
H97 H 0.0850 0.2109 0.4459 0.116 Uiso 1 1 calc R . .
C103 C 0.0511(3) 0.2584(3) 0.5018(3) 0.0873(17) Uani 1 1 d DU . .
H98 H 0.0545 0.2912 0.4816 0.105 Uiso 1 1 calc R . .
C104 C 0.0292(3) 0.2568(3) 0.5513(3) 0.0886(18) Uani 1 1 d DU . .
H99 H 0.0172 0.2891 0.5668 0.106 Uiso 1 1 calc R . .
C105 C 0.0235(3) 0.2093(3) 0.5805(3) 0.0806(16) Uani 1 1 d DU . .
H100 H 0.0073 0.2096 0.6154 0.097 Uiso 1 1 calc R . .
C106 C 0.4067(7) 0.9344(6) 0.6703(10) 0.282(8) Uani 1 1 d DU . .
H101 H 0.4111 0.9134 0.6347 0.423 Uiso 1 1 calc R . .
H102 H 0.4475 0.9338 0.7054 0.423 Uiso 1 1 calc R . .
H103 H 0.3958 0.9714 0.6565 0.423 Uiso 1 1 calc R . .
C107 C 0.3563(5) 0.9120(4) 0.6912(6) 0.143(3) Uani 1 1 d DU . .
C108 C 0.3084(6) 0.8819(4) 0.6508(5) 0.145(3) Uani 1 1 d DU . .
H104 H 0.3077 0.8757 0.6084 0.174 Uiso 1 1 calc R . .
C109 C 0.2622(6) 0.8611(5) 0.6719(6) 0.150(3) Uani 1 1 d DU . .
H105 H 0.2297 0.8394 0.6442 0.181 Uiso 1 1 calc R . .
C110 C 0.2611(5) 0.8701(4) 0.7293(5) 0.137(3) Uani 1 1 d DU . .
H106 H 0.2267 0.8561 0.7419 0.165 Uiso 1 1 calc R . .
C111 C 0.3089(6) 0.8995(4) 0.7723(5) 0.138(3) Uani 1 1 d DU . .
H107 H 0.3081 0.9043 0.8145 0.165 Uiso 1 1 calc R . .
C112 C 0.3589(5) 0.9222(3) 0.7538(6) 0.145(3) Uani 1 1 d DU . .
H108 H 0.3922 0.9431 0.7819 0.174 Uiso 1 1 calc R . .
C113 C 0.2048(7) 0.3232(6) 0.1384(7) 0.226(6) Uani 1 1 d DU . .
H109 H 0.2094 0.2979 0.1064 0.338 Uiso 1 1 calc R . .
H110 H 0.1864 0.3047 0.1676 0.338 Uiso 1 1 calc R . .
H111 H 0.2471 0.3377 0.1623 0.338 Uiso 1 1 calc R . .
C114 C 0.1609(5) 0.3677(4) 0.1060(5) 0.144(3) Uani 1 1 d DU . .
C115 C 0.1699(5) 0.4189(5) 0.1306(5) 0.143(3) Uani 1 1 d DU . .
H112 H 0.2041 0.4257 0.1687 0.171 Uiso 1 1 calc R . .
C116 C 0.1301(6) 0.4600(5) 0.1010(5) 0.146(4) Uani 1 1 d DU . .
H113 H 0.1370 0.4950 0.1185 0.176 Uiso 1 1 calc R . .
C117 C 0.0810(6) 0.4504(6) 0.0467(6) 0.166(4) Uani 1 1 d DU . .
H114 H 0.0546 0.4791 0.0252 0.199 Uiso 1 1 calc R . .
C118 C 0.0695(6) 0.4003(6) 0.0231(6) 0.174(4) Uani 1 1 d DU . .
H115 H 0.0335 0.3936 -0.0136 0.209 Uiso 1 1 calc R . .
C119 C 0.1095(6) 0.3593(5) 0.0521(6) 0.165(4) Uani 1 1 d DU . .
H116 H 0.1015 0.3244 0.0346 0.198 Uiso 1 1 calc R . .
C48B C -0.5205(8) 0.1926(9) 0.3137(14) 0.203(8) Uani 0.54(2) 1 d PDU A 2
H144 H -0.4928 0.1629 0.3347 0.305 Uiso 0.54(2) 1 calc PR A 2
H145 H -0.5036 0.2084 0.2818 0.305 Uiso 0.54(2) 1 calc PR A 2
H146 H -0.5643 0.1794 0.2928 0.305 Uiso 0.54(2) 1 calc PR A 2
C67B C 0.3235(12) 0.0726(6) 0.8031(6) 0.083(5) Uani 0.46(2) 1 d PDU C 2
H147 H 0.3368 0.0357 0.7998 0.125 Uiso 0.46(2) 1 calc PR C 2
H148 H 0.2940 0.0736 0.8283 0.125 Uiso 0.46(2) 1 calc PR C 2
H149 H 0.3615 0.0945 0.8239 0.125 Uiso 0.46(2) 1 calc PR C 2
C56B C -0.242(2) 0.0035(10) 0.4615(9) 0.104(7) Uani 0.29(2) 1 d PDU B 2
H150 H -0.2296 -0.0335 0.4579 0.156 Uiso 0.29(2) 1 calc PR B 2
H151 H -0.2267 0.0263 0.4337 0.156 Uiso 0.29(2) 1 calc PR B 2
H152 H -0.2894 0.0058 0.4488 0.156 Uiso 0.29(2) 1 calc PR B 2
C68B C 0.3426(9) 0.1007(7) 0.7044(11) 0.086(5) Uani 0.46(2) 1 d PDU C 2
H153 H 0.3706 0.1309 0.7235 0.129 Uiso 0.46(2) 1 calc PR C 2
H154 H 0.3227 0.1071 0.6587 0.129 Uiso 0.46(2) 1 calc PR C 2
H155 H 0.3683 0.0679 0.7109 0.129 Uiso 0.46(2) 1 calc PR C 2
C66B C 0.2370(11) 0.0603(11) 0.6916(12) 0.097(6) Uani 0.46(2) 1 d PDU C 2
H156 H 0.2237 0.0759 0.6489 0.145 Uiso 0.46(2) 1 calc PR C 2
H157 H 0.1998 0.0586 0.7071 0.145 Uiso 0.46(2) 1 calc PR C 2
H158 H 0.2538 0.0243 0.6902 0.145 Uiso 0.46(2) 1 calc PR C 2
C47B C -0.5725(12) 0.2336(14) 0.3999(15) 0.219(8) Uani 0.54(2) 1 d PDU A 2
H159 H -0.6104 0.2147 0.3725 0.329 Uiso 0.54(2) 1 calc PR A 2
H160 H -0.5850 0.2695 0.4087 0.329 Uiso 0.54(2) 1 calc PR A 2
H161 H -0.5547 0.2140 0.4399 0.329 Uiso 0.54(2) 1 calc PR A 2
C58B C -0.1436(11) 0.0035(11) 0.537(2) 0.115(7) Uani 0.29(2) 1 d PDU B 2
H162 H -0.1356 -0.0308 0.5598 0.173 Uiso 0.29(2) 1 calc PR B 2
H163 H -0.1137 0.0303 0.5628 0.173 Uiso 0.29(2) 1 calc PR B 2
H164 H -0.1371 -0.0003 0.4960 0.173 Uiso 0.29(2) 1 calc PR B 2
C46B C -0.5506(15) 0.2832(14) 0.320(2) 0.161(7) Uani 0.54(2) 1 d PDU A 2
H165 H -0.5253 0.2882 0.2912 0.241 Uiso 0.54(2) 1 calc PR A 2
H166 H -0.5499 0.3161 0.3442 0.241 Uiso 0.54(2) 1 calc PR A 2
H167 H -0.5952 0.2744 0.2953 0.241 Uiso 0.54(2) 1 calc PR A 2
C57B C -0.240(2) 0.0024(11) 0.5812(15) 0.108(7) Uani 0.29(2) 1 d PDU B 2
H168 H -0.2860 -0.0059 0.5633 0.161 Uiso 0.29(2) 1 calc PR B 2
H169 H -0.2339 0.0306 0.6132 0.161 Uiso 0.29(2) 1 calc PR B 2
H170 H -0.2165 -0.0297 0.6012 0.161 Uiso 0.29(2) 1 calc PR B 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'
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
C1 N1 C8 107.2(3) . . ?
C1 N1 Ni1 125.3(2) . . ?
C8 N1 Ni1 127.3(3) . . ?
N8 C1 N1 126.7(3) . . ?
N8 C1 C2 122.5(3) . . ?
N1 C1 C2 110.6(3) . . ?
C3 C2 C7 120.8(4) . . ?
C3 C2 C1 132.8(4) . . ?
C7 C2 C1 106.3(3) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H1 120.4 . . ?
C4 C3 H1 120.4 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 C39 115.5(4) . . ?
C5 C4 C39 124.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C49 118.0(4) . . ?
C4 C5 C49 121.8(4) . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H2 120.4 . . ?
C7 C6 H2 120.4 . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 C8 106.5(3) . . ?
C6 C7 C8 132.8(4) . . ?
N2 C8 N1 126.2(3) . . ?
N2 C8 C7 124.6(3) . . ?
N1 C8 C7 109.2(3) . . ?
C8 N2 C9 121.5(3) . . ?
C16 N3 C9 107.1(3) . . ?
C16 N3 Ni1 127.1(2) . . ?
C9 N3 Ni1 125.6(3) . . ?
N2 C9 N3 127.4(3) . . ?
N2 C9 C10 123.2(3) . . ?
N3 C9 C10 109.4(3) . . ?
C11 C10 C15 120.2(4) . . ?
C11 C10 C9 132.2(4) . . ?
C15 C10 C9 107.5(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H3 119.6 . . ?
C10 C11 H3 119.6 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 C59 117.3(4) . . ?
C13 C12 C59 123.2(4) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C69 117.5(4) . . ?
C12 C13 C69 123.1(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H4 120.1 . . ?
C13 C14 H4 120.1 . . ?
C10 C15 C14 120.3(3) . . ?
C10 C15 C16 105.9(3) . . ?
C14 C15 C16 133.4(4) . . ?
N4 C16 N3 126.9(3) . . ?
N4 C16 C15 123.1(3) . . ?
N3 C16 C15 110.0(3) . . ?
C17 N4 C16 120.0(3) . . ?
C24 N5 C17 107.6(3) . . ?
C24 N5 Ni1 124.2(2) . . ?
C17 N5 Ni1 127.8(2) . . ?
N4 C17 N5 125.6(3) . . ?
N4 C17 C18 125.2(3) . . ?
N5 C17 C18 108.7(3) . . ?
C23 C18 C19 120.0(3) . . ?
C23 C18 C17 105.7(3) . . ?
C19 C18 C17 134.3(3) . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H5 120.5 . . ?
C18 C19 H5 120.5 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 C79 118.1(3) . . ?
C21 C20 C79 121.0(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C89 116.8(4) . . ?
C20 C21 C89 123.9(4) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H6 120.3 . . ?
C21 C22 H6 120.3 . . ?
C22 C23 C18 121.4(3) . . ?
C22 C23 C24 131.4(3) . . ?
C18 C23 C24 107.2(3) . . ?
N6 C24 N5 126.8(3) . . ?
N6 C24 C23 123.0(3) . . ?
N5 C24 C23 110.1(3) . . ?
C25 N6 C24 121.3(3) . . ?
C25 N7 C38 117.3(3) . . ?
C25 N7 Ni1 121.3(2) . . ?
C38 N7 Ni1 121.4(2) . . ?
N6 C25 N7 125.9(3) . . ?
N6 C25 C26 113.4(3) . . ?
N7 C25 C26 120.6(3) . . ?
C31 C26 C27 120.3(4) . . ?
C31 C26 C25 124.1(4) . . ?
C27 C26 C25 115.5(4) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H7 119.8 . . ?
C26 C27 H7 119.8 . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H8 120.6 . . ?
C29 C28 H8 120.6 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H9 119.6 . . ?
C28 C29 H9 119.6 . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H10 119.2 . . ?
C31 C30 H10 119.2 . . ?
C26 C31 C30 117.9(4) . . ?
C26 C31 C32 120.4(3) . . ?
C30 C31 C32 121.6(4) . . ?
C37 C32 C33 117.4(4) . . ?
C37 C32 C31 121.0(4) . . ?
C33 C32 C31 121.5(4) . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H11 119.2 . . ?
C32 C33 H11 119.2 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H12 119.8 . . ?
C35 C34 H12 119.8 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H13 120.2 . . ?
C36 C35 H13 120.2 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H14 119.5 . . ?
C37 C36 H14 119.5 . . ?
C36 C37 C32 119.8(4) . . ?
C36 C37 C38 117.5(4) . . ?
C32 C37 C38 122.7(4) . . ?
N8 C38 N7 125.2(3) . . ?
N8 C38 C37 114.2(3) . . ?
N7 C38 C37 120.3(3) . . ?
C38 N8 C1 121.2(3) . . ?
N5 Ni1 N1 178.72(14) . . ?
N5 Ni1 N3 88.56(13) . . ?
N1 Ni1 N3 90.17(13) . . ?
N5 Ni1 N7 91.05(12) . . ?
N1 Ni1 N7 90.23(13) . . ?
N3 Ni1 N7 178.68(13) . . ?
C44 C39 C40 117.9(5) . . ?
C44 C39 C4 122.8(5) . . ?
C40 C39 C4 119.2(5) . . ?
C41 C40 C39 120.2(7) . . ?
C41 C40 H15 119.9 . . ?
C39 C40 H15 119.9 . . ?
C40 C41 C42 123.6(8) . . ?
C40 C41 H16 118.2 . . ?
C42 C41 H16 118.2 . . ?
C43 C42 C41 115.7(7) . . ?
C43 C42 C45 123.5(11) . . ?
C41 C42 C45 120.7(10) . . ?
C42 C43 C44 121.8(8) . . ?
C42 C43 H17 119.1 . . ?
C44 C43 H17 119.1 . . ?
C39 C44 C43 120.7(6) . . ?
C39 C44 H18 119.6 . . ?
C43 C44 H18 119.6 . . ?
C48A C45 C47B 72.8(15) . . ?
C48A C45 C46B 136(2) . . ?
C47B C45 C46B 99(2) . . ?
C48A C45 C42 107.3(11) . . ?
C47B C45 C42 116.6(15) . . ?
C46B C45 C42 114.6(16) . . ?
C48A C45 C46A 144(3) . . ?
C47B C45 C46A 111(3) . . ?
C46B C45 C46A 13(3) . . ?
C42 C45 C46A 102.8(16) . . ?
C48A C45 C48B 55.0(13) . . ?
C47B C45 C48B 119.2(13) . . ?
C46B C45 C48B 98(2) . . ?
C42 C45 C48B 107.5(10) . . ?
C46A C45 C48B 97(3) . . ?
C48A C45 C47A 93.3(17) . . ?
C47B C45 C47A 22.3(13) . . ?
C46B C45 C47A 91(2) . . ?
C42 C45 C47A 102.7(12) . . ?
C46A C45 C47A 99(3) . . ?
C48B C45 C47A 141.3(12) . . ?
C45 C46A H117 109.5 . . ?
C45 C46A H118 109.5 . . ?
C45 C46A H119 109.5 . . ?
C45 C47A H120 109.5 . . ?
C45 C47A H121 109.5 . . ?
C45 C47A H122 109.5 . . ?
C45 C48A H123 109.5 . . ?
C45 C48A H124 109.5 . . ?
C45 C48A H125 109.5 . . ?
C54 C49 C50 116.2(4) . . ?
C54 C49 C5 120.9(4) . . ?
C50 C49 C5 122.6(4) . . ?
C49 C50 C51 122.5(6) . . ?
C49 C50 H28 118.7 . . ?
C51 C50 H28 118.7 . . ?
C52 C51 C50 121.3(6) . . ?
C52 C51 H29 119.3 . . ?
C50 C51 H29 119.3 . . ?
C51 C52 C53 117.4(5) . . ?
C51 C52 C55 120.8(6) . . ?
C53 C52 C55 121.7(6) . . ?
C52 C53 C54 121.1(6) . . ?
C52 C53 H30 119.4 . . ?
C54 C53 H30 119.4 . . ?
C49 C54 C53 121.4(5) . . ?
C49 C54 H31 119.3 . . ?
C53 C54 H31 119.3 . . ?
C56B C55 C57A 139.2(12) . . ?
C56B C55 C58A 65.5(16) . . ?
C57A C55 C58A 103.4(9) . . ?
C56B C55 C52 109.1(11) . . ?
C57A C55 C52 111.0(6) . . ?
C58A C55 C52 114.4(7) . . ?
C56B C55 C57B 122.4(19) . . ?
C57A C55 C57B 35.7(14) . . ?
C58A C55 C57B 131.2(15) . . ?
C52 C55 C57B 107.5(12) . . ?
C56B C55 C56A 41.7(14) . . ?
C57A C55 C56A 115.8(9) . . ?
C58A C55 C56A 103.7(9) . . ?
C52 C55 C56A 108.5(7) . . ?
C57B C55 C56A 85.1(15) . . ?
C56B C55 C58B 97.4(19) . . ?
C57A C55 C58B 78.4(15) . . ?
C58A C55 C58B 31.9(12) . . ?
C52 C55 C58B 106.1(12) . . ?
C57B C55 C58B 113.1(19) . . ?
C56A C55 C58B 133.3(14) . . ?
C55 C56A H126 109.5 . . ?
C55 C56A H127 109.5 . . ?
C55 C56A H128 109.5 . . ?
C55 C57A H129 109.5 . . ?
C55 C57A H130 109.5 . . ?
C55 C57A H131 109.5 . . ?
C55 C58A H132 109.5 . . ?
C55 C58A H133 109.5 . . ?
C55 C58A H134 109.5 . . ?
C60 C59 C64 117.2(4) . . ?
C60 C59 C12 120.1(4) . . ?
C64 C59 C12 122.7(4) . . ?
C61 C60 C59 122.1(4) . . ?
C61 C60 H41 118.9 . . ?
C59 C60 H41 118.9 . . ?
C60 C61 C62 120.7(4) . . ?
C60 C61 H42 119.6 . . ?
C62 C61 H42 119.6 . . ?
C63 C62 C61 117.2(4) . . ?
C63 C62 C65 122.0(4) . . ?
C61 C62 C65 120.9(4) . . ?
C62 C63 C64 122.4(4) . . ?
C62 C63 H43 118.8 . . ?
C64 C63 H43 118.8 . . ?
C63 C64 C59 120.3(4) . . ?
C63 C64 H44 119.8 . . ?
C59 C64 H44 119.8 . . ?
C68A C65 C66B 131.5(12) . . ?
C68A C65 C62 108.5(7) . . ?
C66B C65 C62 108.8(12) . . ?
C68A C65 C67B 74.7(10) . . ?
C66B C65 C67B 117.2(13) . . ?
C62 C65 C67B 111.8(6) . . ?
C68A C65 C66A 110.2(11) . . ?
C66B C65 C66A 24.7(11) . . ?
C62 C65 C66A 112.7(9) . . ?
C67B C65 C66A 130.2(11) . . ?
C68A C65 C68B 32.7(7) . . ?
C66B C65 C68B 106.1(12) . . ?
C62 C65 C68B 106.9(7) . . ?
C67B C65 C68B 105.4(10) . . ?
C66A C65 C68B 81.8(10) . . ?
C68A C65 C67A 111.1(10) . . ?
C66B C65 C67A 83.9(11) . . ?
C62 C65 C67A 109.6(6) . . ?
C67B C65 C67A 38.3(7) . . ?
C66A C65 C67A 104.7(10) . . ?
C68B C65 C67A 136.5(9) . . ?
C65 C66A H135 109.5 . . ?
C65 C66A H136 109.5 . . ?
C65 C66A H137 109.5 . . ?
C65 C67A H138 109.5 . . ?
C65 C67A H139 109.5 . . ?
C65 C67A H140 109.5 . . ?
C65 C68A H141 109.5 . . ?
C65 C68A H142 109.5 . . ?
C65 C68A H143 109.5 . . ?
C70 C69 C74 117.3(4) . . ?
C70 C69 C13 123.2(4) . . ?
C74 C69 C13 119.5(4) . . ?
C71 C70 C69 121.9(6) . . ?
C71 C70 H54 119.1 . . ?
C69 C70 H54 119.1 . . ?
C72 C71 C70 121.5(6) . . ?
C72 C71 H55 119.3 . . ?
C70 C71 H55 119.3 . . ?
C71 C72 C73 117.5(5) . . ?
C71 C72 C75 123.5(6) . . ?
C73 C72 C75 119.0(7) . . ?
C74 C73 C72 121.2(6) . . ?
C74 C73 H56 119.4 . . ?
C72 C73 H56 119.4 . . ?
C73 C74 C69 120.6(5) . . ?
C73 C74 H57 119.7 . . ?
C69 C74 H57 119.7 . . ?
C78 C75 C77 113.0(8) . . ?
C78 C75 C76 104.6(7) . . ?
C77 C75 C76 109.1(8) . . ?
C78 C75 C72 111.1(6) . . ?
C77 C75 C72 108.2(6) . . ?
C76 C75 C72 110.7(7) . . ?
C75 C76 H58 109.5 . . ?
C75 C76 H59 109.5 . . ?
H58 C76 H59 109.5 . . ?
C75 C76 H60 109.5 . . ?
H58 C76 H60 109.5 . . ?
H59 C76 H60 109.5 . . ?
C75 C77 H61 109.5 . . ?
C75 C77 H62 109.5 . . ?
H61 C77 H62 109.5 . . ?
C75 C77 H63 109.5 . . ?
H61 C77 H63 109.5 . . ?
H62 C77 H63 109.5 . . ?
C75 C78 H64 109.5 . . ?
C75 C78 H65 109.5 . . ?
H64 C78 H65 109.5 . . ?
C75 C78 H66 109.5 . . ?
H64 C78 H66 109.5 . . ?
H65 C78 H66 109.5 . . ?
C84 C79 C80 117.8(4) . . ?
C84 C79 C20 123.4(4) . . ?
C80 C79 C20 118.7(4) . . ?
C81 C80 C79 120.0(4) . . ?
C81 C80 H67 120.0 . . ?
C79 C80 H67 120.0 . . ?
C80 C81 C82 122.3(5) . . ?
C80 C81 H68 118.9 . . ?
C82 C81 H68 118.9 . . ?
C83 C82 C81 117.0(4) . . ?
C83 C82 C85 123.3(5) . . ?
C81 C82 C85 119.7(5) . . ?
C82 C83 C84 122.4(4) . . ?
C82 C83 H69 118.8 . . ?
C84 C83 H69 118.8 . . ?
C79 C84 C83 120.5(5) . . ?
C79 C84 H70 119.7 . . ?
C83 C84 H70 119.7 . . ?
C86 C85 C87 112.0(7) . . ?
C86 C85 C82 109.3(5) . . ?
C87 C85 C82 112.1(5) . . ?
C86 C85 C88 114.0(8) . . ?
C87 C85 C88 100.7(6) . . ?
C82 C85 C88 108.5(5) . . ?
C85 C86 H71 109.5 . . ?
C85 C86 H72 109.5 . . ?
H71 C86 H72 109.5 . . ?
C85 C86 H73 109.5 . . ?
H71 C86 H73 109.5 . . ?
H72 C86 H73 109.5 . . ?
C85 C87 H74 109.5 . . ?
C85 C87 H75 109.5 . . ?
H74 C87 H75 109.5 . . ?
C85 C87 H76 109.5 . . ?
H74 C87 H76 109.5 . . ?
H75 C87 H76 109.5 . . ?
C85 C88 H77 109.5 . . ?
C85 C88 H78 109.5 . . ?
H77 C88 H78 109.5 . . ?
C85 C88 H79 109.5 . . ?
H77 C88 H79 109.5 . . ?
H78 C88 H79 109.5 . . ?
C94 C89 C90 116.7(4) . . ?
C94 C89 C21 119.5(4) . . ?
C90 C89 C21 123.7(4) . . ?
C91 C90 C89 121.0(5) . . ?
C91 C90 H80 119.5 . . ?
C89 C90 H80 119.5 . . ?
C92 C91 C90 121.7(5) . . ?
C92 C91 H81 119.2 . . ?
C90 C91 H81 119.2 . . ?
C91 C92 C93 117.7(4) . . ?
C91 C92 C95 122.3(5) . . ?
C93 C92 C95 119.8(5) . . ?
C94 C93 C92 120.2(5) . . ?
C94 C93 H82 119.9 . . ?
C92 C93 H82 119.9 . . ?
C93 C94 C89 122.6(5) . . ?
C93 C94 H83 118.7 . . ?
C89 C94 H83 118.7 . . ?
C97 C95 C98 108.1(7) . . ?
C97 C95 C96 109.0(6) . . ?
C98 C95 C96 109.1(6) . . ?
C97 C95 C92 111.8(5) . . ?
C98 C95 C92 108.6(5) . . ?
C96 C95 C92 110.1(6) . . ?
C95 C96 H84 109.5 . . ?
C95 C96 H85 109.5 . . ?
H84 C96 H85 109.5 . . ?
C95 C96 H86 109.5 . . ?
H84 C96 H86 109.5 . . ?
H85 C96 H86 109.5 . . ?
C95 C97 H87 109.5 . . ?
C95 C97 H88 109.5 . . ?
H87 C97 H88 109.5 . . ?
C95 C97 H89 109.5 . . ?
H87 C97 H89 109.5 . . ?
H88 C97 H89 109.5 . . ?
C95 C98 H90 109.5 . . ?
C95 C98 H91 109.5 . . ?
H90 C98 H91 109.5 . . ?
C95 C98 H92 109.5 . . ?
H90 C98 H92 109.5 . . ?
H91 C98 H92 109.5 . . ?
C100 C99 H93 109.5 . . ?
C100 C99 H94 109.5 . . ?
H93 C99 H94 109.5 . . ?
C100 C99 H95 109.5 . . ?
H93 C99 H95 109.5 . . ?
H94 C99 H95 109.5 . . ?
C105 C100 C101 117.3(6) . . ?
C105 C100 C99 122.2(7) . . ?
C101 C100 C99 120.5(7) . . ?
C102 C101 C100 120.0(6) . . ?
C102 C101 H96 120.0 . . ?
C100 C101 H96 120.0 . . ?
C101 C102 C103 122.3(6) . . ?
C101 C102 H97 118.8 . . ?
C103 C102 H97 118.8 . . ?
C104 C103 C102 117.6(6) . . ?
C104 C103 H98 121.2 . . ?
C102 C103 H98 121.2 . . ?
C103 C104 C105 121.7(6) . . ?
C103 C104 H99 119.2 . . ?
C105 C104 H99 119.2 . . ?
C100 C105 C104 121.0(6) . . ?
C100 C105 H100 119.5 . . ?
C104 C105 H100 119.5 . . ?
C107 C106 H101 109.5 . . ?
C107 C106 H102 109.5 . . ?
H101 C106 H102 109.5 . . ?
C107 C106 H103 109.5 . . ?
H101 C106 H103 109.5 . . ?
H102 C106 H103 109.5 . . ?
C108 C107 C112 122.1(10) . . ?
C108 C107 C106 120.6(14) . . ?
C112 C107 C106 117.2(14) . . ?
C109 C108 C107 119.3(11) . . ?
C109 C108 H104 120.3 . . ?
C107 C108 H104 120.3 . . ?
C110 C109 C108 121.7(12) . . ?
C110 C109 H105 119.2 . . ?
C108 C109 H105 119.2 . . ?
C109 C110 C111 121.2(11) . . ?
C109 C110 H106 119.4 . . ?
C111 C110 H106 119.4 . . ?
C110 C111 C112 120.2(10) . . ?
C110 C111 H107 119.9 . . ?
C112 C111 H107 119.9 . . ?
C107 C112 C111 115.3(10) . . ?
C107 C112 H108 122.3 . . ?
C111 C112 H108 122.3 . . ?
C114 C113 H109 109.5 . . ?
C114 C113 H110 109.5 . . ?
H109 C113 H110 109.5 . . ?
C114 C113 H111 109.5 . . ?
H109 C113 H111 109.5 . . ?
H110 C113 H111 109.5 . . ?
C119 C114 C115 117.4(11) . . ?
C119 C114 C113 121.7(12) . . ?
C115 C114 C113 120.9(12) . . ?
C116 C115 C114 121.2(11) . . ?
C116 C115 H112 119.4 . . ?
C114 C115 H112 119.4 . . ?
C117 C116 C115 119.6(12) . . ?
C117 C116 H113 120.2 . . ?
C115 C116 H113 120.2 . . ?
C118 C117 C116 120.4(13) . . ?
C118 C117 H114 119.8 . . ?
C116 C117 H114 119.8 . . ?
C117 C118 C119 120.0(13) . . ?
C117 C118 H115 120.0 . . ?
C119 C118 H115 120.0 . . ?
C114 C119 C118 121.2(12) . . ?
C114 C119 H116 119.4 . . ?
C118 C119 H116 119.4 . . ?
C45 C48B H144 109.5 . . ?
C45 C48B H145 109.5 . . ?
H144 C48B H145 109.5 . . ?
C45 C48B H146 109.5 . . ?
H144 C48B H146 109.5 . . ?
H145 C48B H146 109.5 . . ?
C65 C67B H147 109.5 . . ?
C65 C67B H148 109.5 . . ?
H147 C67B H148 109.5 . . ?
C65 C67B H149 109.5 . . ?
H147 C67B H149 109.5 . . ?
H148 C67B H149 109.5 . . ?
C55 C56B H150 109.5 . . ?
C55 C56B H151 109.5 . . ?
H150 C56B H151 109.5 . . ?
C55 C56B H152 109.5 . . ?
H150 C56B H152 109.5 . . ?
H151 C56B H152 109.5 . . ?
C65 C68B H153 109.5 . . ?
C65 C68B H154 109.5 . . ?
H153 C68B H154 109.5 . . ?
C65 C68B H155 109.5 . . ?
H153 C68B H155 109.5 . . ?
H154 C68B H155 109.5 . . ?
C65 C66B H156 109.5 . . ?
C65 C66B H157 109.5 . . ?
H156 C66B H157 109.5 . . ?
C65 C66B H158 109.5 . . ?
H156 C66B H158 109.5 . . ?
H157 C66B H158 109.5 . . ?
C45 C47B H159 109.5 . . ?
C45 C47B H160 109.5 . . ?
H159 C47B H160 109.5 . . ?
C45 C47B H161 109.5 . . ?
H159 C47B H161 109.5 . . ?
H160 C47B H161 109.5 . . ?
C55 C58B H162 109.5 . . ?
C55 C58B H163 109.5 . . ?
H162 C58B H163 109.5 . . ?
C55 C58B H164 109.5 . . ?
H162 C58B H164 109.5 . . ?
H163 C58B H164 109.5 . . ?
C45 C46B H165 109.5 . . ?
C45 C46B H166 109.5 . . ?
H165 C46B H166 109.5 . . ?
C45 C46B H167 109.5 . . ?
H165 C46B H167 109.5 . . ?
H166 C46B H167 109.5 . . ?
C55 C57B H168 109.5 . . ?
C55 C57B H169 109.5 . . ?
H168 C57B H169 109.5 . . ?
C55 C57B H170 109.5 . . ?
H168 C57B H170 109.5 . . ?
H169 C57B H170 109.5 . . ?
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
N1 C1 1.356(5) . ?
N1 C8 1.393(5) . ?
N1 Ni1 1.876(3) . ?
C1 N8 1.339(5) . ?
C1 C2 1.446(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.395(6) . ?
C3 C4 1.402(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.419(6) . ?
C4 C39 1.494(6) . ?
C5 C6 1.396(6) . ?
C5 C49 1.486(6) . ?
C6 C7 1.398(6) . ?
C6 H2 0.9500 . ?
C7 C8 1.447(5) . ?
C8 N2 1.314(5) . ?
N2 C9 1.329(5) . ?
N3 C16 1.377(5) . ?
N3 C9 1.387(5) . ?
N3 Ni1 1.898(3) . ?
C9 C10 1.435(5) . ?
C10 C11 1.392(5) . ?
C10 C15 1.393(5) . ?
C11 C12 1.378(6) . ?
C11 H3 0.9500 . ?
C12 C13 1.439(6) . ?
C12 C59 1.488(5) . ?
C13 C14 1.403(5) . ?
C13 C69 1.488(6) . ?
C14 C15 1.398(5) . ?
C14 H4 0.9500 . ?
C15 C16 1.450(5) . ?
C16 N4 1.341(5) . ?
N4 C17 1.319(5) . ?
N5 C24 1.363(5) . ?
N5 C17 1.385(4) . ?
N5 Ni1 1.874(3) . ?
C17 C18 1.464(5) . ?
C18 C23 1.393(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.397(5) . ?
C19 H5 0.9500 . ?
C20 C21 1.419(6) . ?
C20 C79 1.497(5) . ?
C21 C22 1.399(5) . ?
C21 C89 1.486(5) . ?
C22 C23 1.392(5) . ?
C22 H6 0.9500 . ?
C23 C24 1.435(5) . ?
C24 N6 1.341(5) . ?
N6 C25 1.314(5) . ?
N7 C25 1.366(5) . ?
N7 C38 1.372(5) . ?
N7 Ni1 1.936(3) . ?
C25 C26 1.514(5) . ?
C26 C31 1.390(6) . ?
C26 C27 1.404(6) . ?
C27 C28 1.385(6) . ?
C27 H7 0.9500 . ?
C28 C29 1.388(8) . ?
C28 H8 0.9500 . ?
C29 C30 1.360(8) . ?
C29 H9 0.9500 . ?
C30 C31 1.404(6) . ?
C30 H10 0.9500 . ?
C31 C32 1.462(6) . ?
C32 C37 1.404(6) . ?
C32 C33 1.418(6) . ?
C33 C34 1.365(7) . ?
C33 H11 0.9500 . ?
C34 C35 1.375(7) . ?
C34 H12 0.9500 . ?
C35 C36 1.385(6) . ?
C35 H13 0.9500 . ?
C36 C37 1.396(6) . ?
C36 H14 0.9500 . ?
C37 C38 1.501(5) . ?
C38 N8 1.318(5) . ?
C39 C44 1.379(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.369(11) . ?
C40 H15 0.9500 . ?
C41 C42 1.383(14) . ?
C41 H16 0.9500 . ?
C42 C43 1.380(13) . ?
C42 C45 1.538(11) . ?
C43 C44 1.400(8) . ?
C43 H17 0.9500 . ?
C44 H18 0.9500 . ?
C45 C48A 1.470(16) . ?
C45 C47B 1.529(18) . ?
C45 C46B 1.532(17) . ?
C45 C46A 1.541(18) . ?
C45 C48B 1.625(17) . ?
C45 C47A 1.633(18) . ?
C46A H117 0.9800 . ?
C46A H118 0.9800 . ?
C46A H119 0.9800 . ?
C47A H120 0.9800 . ?
C47A H121 0.9800 . ?
C47A H122 0.9800 . ?
C48A H123 0.9800 . ?
C48A H124 0.9800 . ?
C48A H125 0.9800 . ?
C49 C54 1.377(7) . ?
C49 C50 1.379(7) . ?
C50 C51 1.391(7) . ?
C50 H28 0.9500 . ?
C51 C52 1.365(9) . ?
C51 H29 0.9500 . ?
C52 C53 1.377(9) . ?
C52 C55 1.542(7) . ?
C53 C54 1.413(7) . ?
C53 H30 0.9500 . ?
C54 H31 0.9500 . ?
C55 C56B 1.471(16) . ?
C55 C57A 1.502(11) . ?
C55 C58A 1.528(12) . ?
C55 C57B 1.544(17) . ?
C55 C56A 1.550(12) . ?
C55 C58B 1.563(18) . ?
C56A H126 0.9800 . ?
C56A H127 0.9800 . ?
C56A H128 0.9800 . ?
C57A H129 0.9800 . ?
C57A H130 0.9800 . ?
C57A H131 0.9800 . ?
C58A H132 0.9800 . ?
C58A H133 0.9800 . ?
C58A H134 0.9800 . ?
C59 C60 1.389(6) . ?
C59 C64 1.399(6) . ?
C60 C61 1.378(6) . ?
C60 H41 0.9500 . ?
C61 C62 1.399(6) . ?
C61 H42 0.9500 . ?
C62 C63 1.381(6) . ?
C62 C65 1.535(6) . ?
C63 C64 1.385(6) . ?
C63 H43 0.9500 . ?
C64 H44 0.9500 . ?
C65 C68A 1.506(13) . ?
C65 C66B 1.519(16) . ?
C65 C67B 1.540(12) . ?
C65 C66A 1.554(13) . ?
C65 C68B 1.556(14) . ?
C65 C67A 1.580(12) . ?
C66A H135 0.9800 . ?
C66A H136 0.9800 . ?
C66A H137 0.9800 . ?
C67A H138 0.9800 . ?
C67A H139 0.9800 . ?
C67A H140 0.9800 . ?
C68A H141 0.9800 . ?
C68A H142 0.9800 . ?
C68A H143 0.9800 . ?
C69 C70 1.392(7) . ?
C69 C74 1.399(7) . ?
C70 C71 1.388(7) . ?
C70 H54 0.9500 . ?
C71 C72 1.360(9) . ?
C71 H55 0.9500 . ?
C72 C73 1.420(9) . ?
C72 C75 1.558(8) . ?
C73 C74 1.384(7) . ?
C73 H56 0.9500 . ?
C74 H57 0.9500 . ?
C75 C78 1.499(9) . ?
C75 C77 1.505(10) . ?
C75 C76 1.547(11) . ?
C76 H58 0.9800 . ?
C76 H59 0.9800 . ?
C76 H60 0.9800 . ?
C77 H61 0.9800 . ?
C77 H62 0.9800 . ?
C77 H63 0.9800 . ?
C78 H64 0.9800 . ?
C78 H65 0.9800 . ?
C78 H66 0.9800 . ?
C79 C84 1.388(6) . ?
C79 C80 1.410(6) . ?
C80 C81 1.380(6) . ?
C80 H67 0.9500 . ?
C81 C82 1.395(7) . ?
C81 H68 0.9500 . ?
C82 C83 1.366(7) . ?
C82 C85 1.545(7) . ?
C83 C84 1.392(6) . ?
C83 H69 0.9500 . ?
C84 H70 0.9500 . ?
C85 C86 1.474(9) . ?
C85 C87 1.531(8) . ?
C85 C88 1.553(9) . ?
C86 H71 0.9800 . ?
C86 H72 0.9800 . ?
C86 H73 0.9800 . ?
C87 H74 0.9800 . ?
C87 H75 0.9800 . ?
C87 H76 0.9800 . ?
C88 H77 0.9800 . ?
C88 H78 0.9800 . ?
C88 H79 0.9800 . ?
C89 C94 1.390(6) . ?
C89 C90 1.395(6) . ?
C90 C91 1.390(6) . ?
C90 H80 0.9500 . ?
C91 C92 1.375(8) . ?
C91 H81 0.9500 . ?
C92 C93 1.404(8) . ?
C92 C95 1.554(7) . ?
C93 C94 1.375(6) . ?
C93 H82 0.9500 . ?
C94 H83 0.9500 . ?
C95 C97 1.525(9) . ?
C95 C98 1.538(9) . ?
C95 C96 1.549(10) . ?
C96 H84 0.9800 . ?
C96 H85 0.9800 . ?
C96 H86 0.9800 . ?
C97 H87 0.9800 . ?
C97 H88 0.9800 . ?
C97 H89 0.9800 . ?
C98 H90 0.9800 . ?
C98 H91 0.9800 . ?
C98 H92 0.9800 . ?
C99 C100 1.474(8) . ?
C99 H93 0.9800 . ?
C99 H94 0.9800 . ?
C99 H95 0.9800 . ?
C100 C105 1.375(8) . ?
C100 C101 1.392(8) . ?
C101 C102 1.350(8) . ?
C101 H96 0.9500 . ?
C102 C103 1.387(8) . ?
C102 H97 0.9500 . ?
C103 C104 1.333(8) . ?
C103 H98 0.9500 . ?
C104 C105 1.379(8) . ?
C104 H99 0.9500 . ?
C105 H100 0.9500 . ?
C106 C107 1.442(12) . ?
C106 H101 0.9800 . ?
C106 H102 0.9800 . ?
C106 H103 0.9800 . ?
C107 C108 1.369(12) . ?
C107 C112 1.394(12) . ?
C108 C109 1.346(12) . ?
C108 H104 0.9500 . ?
C109 C110 1.303(11) . ?
C109 H105 0.9500 . ?
C110 C111 1.383(11) . ?
C110 H106 0.9500 . ?
C111 C112 1.408(12) . ?
C111 H107 0.9500 . ?
C112 H108 0.9500 . ?
C113 C114 1.499(12) . ?
C113 H109 0.9800 . ?
C113 H110 0.9800 . ?
C113 H111 0.9800 . ?
C114 C119 1.371(12) . ?
C114 C115 1.382(11) . ?
C115 C116 1.373(12) . ?
C115 H112 0.9500 . ?
C116 C117 1.355(12) . ?
C116 H113 0.9500 . ?
C117 C118 1.353(13) . ?
C117 H114 0.9500 . ?
C118 C119 1.372(13) . ?
C118 H115 0.9500 . ?
C119 H116 0.9500 . ?
C48B H144 0.9800 . ?
C48B H145 0.9800 . ?
C48B H146 0.9800 . ?
C67B H147 0.9800 . ?
C67B H148 0.9800 . ?
C67B H149 0.9800 . ?
C56B H150 0.9800 . ?
C56B H151 0.9800 . ?
C56B H152 0.9800 . ?
C68B H153 0.9800 . ?
C68B H154 0.9800 . ?
C68B H155 0.9800 . ?
C66B H156 0.9800 . ?
C66B H157 0.9800 . ?
C66B H158 0.9800 . ?
C47B H159 0.9800 . ?
C47B H160 0.9800 . ?
C47B H161 0.9800 . ?
C58B H162 0.9800 . ?
C58B H163 0.9800 . ?
C58B H164 0.9800 . ?
C46B H165 0.9800 . ?
C46B H166 0.9800 . ?
C46B H167 0.9800 . ?
C57B H168 0.9800 . ?
C57B H169 0.9800 . ?
C57B H170 0.9800 . ?
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
C8 N1 C1 N8 171.5(4) . . . . ?
Ni1 N1 C1 N8 -12.3(6) . . . . ?
C8 N1 C1 C2 -3.6(4) . . . . ?
Ni1 N1 C1 C2 172.6(3) . . . . ?
N8 C1 C2 C3 9.8(7) . . . . ?
N1 C1 C2 C3 -174.8(4) . . . . ?
N8 C1 C2 C7 -173.7(4) . . . . ?
N1 C1 C2 C7 1.6(5) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C1 C2 C3 C4 177.0(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C2 C3 C4 C39 -175.1(4) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C39 C4 C5 C6 174.7(4) . . . . ?
C3 C4 C5 C49 174.7(4) . . . . ?
C39 C4 C5 C49 -9.8(7) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C49 C5 C6 C7 -176.6(4) . . . . ?
C3 C2 C7 C6 -2.8(6) . . . . ?
C1 C2 C7 C6 -179.7(4) . . . . ?
C3 C2 C7 C8 178.0(4) . . . . ?
C1 C2 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C2 2.7(6) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C1 N1 C8 N2 -175.4(4) . . . . ?
Ni1 N1 C8 N2 8.4(6) . . . . ?
C1 N1 C8 C7 4.2(4) . . . . ?
Ni1 N1 C8 C7 -171.9(3) . . . . ?
C2 C7 C8 N2 176.4(4) . . . . ?
C6 C7 C8 N2 -2.7(8) . . . . ?
C2 C7 C8 N1 -3.2(5) . . . . ?
C6 C7 C8 N1 177.6(4) . . . . ?
N1 C8 N2 C9 2.0(6) . . . . ?
C7 C8 N2 C9 -177.6(4) . . . . ?
C8 N2 C9 N3 -1.7(6) . . . . ?
C8 N2 C9 C10 177.2(4) . . . . ?
C16 N3 C9 N2 176.3(4) . . . . ?
Ni1 N3 C9 N2 -8.7(6) . . . . ?
C16 N3 C9 C10 -2.8(4) . . . . ?
Ni1 N3 C9 C10 172.3(3) . . . . ?
N2 C9 C10 C11 5.3(7) . . . . ?
N3 C9 C10 C11 -175.6(4) . . . . ?
N2 C9 C10 C15 -177.2(4) . . . . ?
N3 C9 C10 C15 1.8(4) . . . . ?
C15 C10 C11 C12 -2.1(6) . . . . ?
C9 C10 C11 C12 175.0(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 C59 -177.1(4) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C59 C12 C13 C14 178.3(4) . . . . ?
C11 C12 C13 C69 -173.3(4) . . . . ?
C59 C12 C13 C69 3.8(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C69 C13 C14 C15 174.3(4) . . . . ?
C11 C10 C15 C14 2.8(6) . . . . ?
C9 C10 C15 C14 -174.9(4) . . . . ?
C11 C10 C15 C16 177.6(3) . . . . ?
C9 C10 C15 C16 -0.2(4) . . . . ?
C13 C14 C15 C10 -1.5(6) . . . . ?
C13 C14 C15 C16 -174.6(4) . . . . ?
C9 N3 C16 N4 -178.2(4) . . . . ?
Ni1 N3 C16 N4 6.8(6) . . . . ?
C9 N3 C16 C15 2.7(4) . . . . ?
Ni1 N3 C16 C15 -172.3(2) . . . . ?
C10 C15 C16 N4 179.3(3) . . . . ?
C14 C15 C16 N4 -6.9(7) . . . . ?
C10 C15 C16 N3 -1.5(4) . . . . ?
C14 C15 C16 N3 172.2(4) . . . . ?
N3 C16 N4 C17 -12.1(6) . . . . ?
C15 C16 N4 C17 167.0(3) . . . . ?
C16 N4 C17 N5 -2.2(6) . . . . ?
C16 N4 C17 C18 -173.9(4) . . . . ?
C24 N5 C17 N4 -165.0(3) . . . . ?
Ni1 N5 C17 N4 21.5(5) . . . . ?
C24 N5 C17 C18 7.9(4) . . . . ?
Ni1 N5 C17 C18 -165.6(2) . . . . ?
N4 C17 C18 C23 164.6(4) . . . . ?
N5 C17 C18 C23 -8.3(4) . . . . ?
N4 C17 C18 C19 -16.4(7) . . . . ?
N5 C17 C18 C19 170.7(4) . . . . ?
C23 C18 C19 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C18 C19 C20 C21 -3.5(6) . . . . ?
C18 C19 C20 C79 173.8(4) . . . . ?
C19 C20 C21 C22 4.7(6) . . . . ?
C79 C20 C21 C22 -172.5(4) . . . . ?
C19 C20 C21 C89 -174.0(4) . . . . ?
C79 C20 C21 C89 8.8(6) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C89 C21 C22 C23 177.3(4) . . . . ?
C21 C22 C23 C18 -3.0(6) . . . . ?
C21 C22 C23 C24 174.4(4) . . . . ?
C19 C18 C23 C22 4.2(6) . . . . ?
C17 C18 C23 C22 -176.6(3) . . . . ?
C19 C18 C23 C24 -173.7(3) . . . . ?
C17 C18 C23 C24 5.5(4) . . . . ?
C17 N5 C24 N6 174.7(4) . . . . ?
Ni1 N5 C24 N6 -11.5(5) . . . . ?
C17 N5 C24 C23 -4.5(4) . . . . ?
Ni1 N5 C24 C23 169.3(2) . . . . ?
C22 C23 C24 N6 2.3(6) . . . . ?
C18 C23 C24 N6 179.9(3) . . . . ?
C22 C23 C24 N5 -178.5(4) . . . . ?
C18 C23 C24 N5 -0.8(4) . . . . ?
N5 C24 N6 C25 22.0(6) . . . . ?
C23 C24 N6 C25 -159.0(4) . . . . ?
C24 N6 C25 N7 0.7(6) . . . . ?
C24 N6 C25 C26 -175.1(3) . . . . ?
C38 N7 C25 N6 149.8(4) . . . . ?
Ni1 N7 C25 N6 -29.3(5) . . . . ?
C38 N7 C25 C26 -34.6(5) . . . . ?
Ni1 N7 C25 C26 146.2(3) . . . . ?
N6 C25 C26 C31 -123.6(4) . . . . ?
N7 C25 C26 C31 60.4(5) . . . . ?
N6 C25 C26 C27 52.0(5) . . . . ?
N7 C25 C26 C27 -124.1(4) . . . . ?
C31 C26 C27 C28 -2.2(7) . . . . ?
C25 C26 C27 C28 -177.9(4) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C28 C29 C30 C31 -0.5(9) . . . . ?
C27 C26 C31 C30 1.6(6) . . . . ?
C25 C26 C31 C30 177.0(4) . . . . ?
C27 C26 C31 C32 -174.1(4) . . . . ?
C25 C26 C31 C32 1.3(6) . . . . ?
C29 C30 C31 C26 -0.3(7) . . . . ?
C29 C30 C31 C32 175.4(5) . . . . ?
C26 C31 C32 C37 -41.0(6) . . . . ?
C30 C31 C32 C37 143.4(4) . . . . ?
C26 C31 C32 C33 139.0(4) . . . . ?
C30 C31 C32 C33 -36.6(6) . . . . ?
C37 C32 C33 C34 0.8(7) . . . . ?
C31 C32 C33 C34 -179.3(4) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C37 1.3(7) . . . . ?
C35 C36 C37 C32 -1.2(6) . . . . ?
C35 C36 C37 C38 177.4(4) . . . . ?
C33 C32 C37 C36 0.2(6) . . . . ?
C31 C32 C37 C36 -179.8(4) . . . . ?
C33 C32 C37 C38 -178.3(4) . . . . ?
C31 C32 C37 C38 1.7(6) . . . . ?
C25 N7 C38 N8 147.4(4) . . . . ?
Ni1 N7 C38 N8 -33.5(5) . . . . ?
C25 N7 C38 C37 -39.8(5) . . . . ?
Ni1 N7 C38 C37 139.4(3) . . . . ?
C36 C37 C38 N8 57.7(5) . . . . ?
C32 C37 C38 N8 -123.8(4) . . . . ?
C36 C37 C38 N7 -115.9(4) . . . . ?
C32 C37 C38 N7 62.6(5) . . . . ?
N7 C38 N8 C1 5.7(6) . . . . ?
C37 C38 N8 C1 -167.6(4) . . . . ?
N1 C1 N8 C38 19.3(6) . . . . ?
C2 C1 N8 C38 -166.1(4) . . . . ?
C24 N5 Ni1 N1 172(38) . . . . ?
C17 N5 Ni1 N1 -15(6) . . . . ?
C24 N5 Ni1 N3 167.4(3) . . . . ?
C17 N5 Ni1 N3 -20.2(3) . . . . ?
C24 N5 Ni1 N7 -11.4(3) . . . . ?
C17 N5 Ni1 N7 161.1(3) . . . . ?
C1 N1 Ni1 N5 166(32) . . . . ?
C8 N1 Ni1 N5 -18(6) . . . . ?
C1 N1 Ni1 N3 171.1(3) . . . . ?
C8 N1 Ni1 N3 -13.4(3) . . . . ?
C1 N1 Ni1 N7 -10.1(3) . . . . ?
C8 N1 Ni1 N7 165.3(3) . . . . ?
C16 N3 Ni1 N5 7.3(3) . . . . ?
C9 N3 Ni1 N5 -166.8(3) . . . . ?
C16 N3 Ni1 N1 -172.6(3) . . . . ?
C9 N3 Ni1 N1 13.3(3) . . . . ?
C16 N3 Ni1 N7 80(6) . . . . ?
C9 N3 Ni1 N7 -94(6) . . . . ?
C25 N7 Ni1 N5 29.5(3) . . . . ?
C38 N7 Ni1 N5 -149.6(3) . . . . ?
C25 N7 Ni1 N1 -150.6(3) . . . . ?
C38 N7 Ni1 N1 30.3(3) . . . . ?
C25 N7 Ni1 N3 -43(6) . . . . ?
C38 N7 Ni1 N3 138(5) . . . . ?
C3 C4 C39 C44 124.1(6) . . . . ?
C5 C4 C39 C44 -51.6(8) . . . . ?
C3 C4 C39 C40 -51.1(8) . . . . ?
C5 C4 C39 C40 133.1(6) . . . . ?
C44 C39 C40 C41 -0.7(12) . . . . ?
C4 C39 C40 C41 174.8(8) . . . . ?
C39 C40 C41 C42 0.8(17) . . . . ?
C40 C41 C42 C43 -0.6(17) . . . . ?
C40 C41 C42 C45 -176.3(10) . . . . ?
C41 C42 C43 C44 0.3(13) . . . . ?
C45 C42 C43 C44 175.9(8) . . . . ?
C40 C39 C44 C43 0.4(9) . . . . ?
C4 C39 C44 C43 -174.9(5) . . . . ?
C42 C43 C44 C39 -0.3(10) . . . . ?
C43 C42 C45 C48A 76.9(19) . . . . ?
C41 C42 C45 C48A -107.8(19) . . . . ?
C43 C42 C45 C47B 155.9(17) . . . . ?
C41 C42 C45 C47B -29(2) . . . . ?
C43 C42 C45 C46B -89(3) . . . . ?
C41 C42 C45 C46B 87(3) . . . . ?
C43 C42 C45 C46A -83(3) . . . . ?
C41 C42 C45 C46A 93(3) . . . . ?
C43 C42 C45 C48B 19.0(17) . . . . ?
C41 C42 C45 C48B -165.7(15) . . . . ?
C43 C42 C45 C47A 174.5(14) . . . . ?
C41 C42 C45 C47A -10.2(17) . . . . ?
C6 C5 C49 C54 -42.4(6) . . . . ?
C4 C5 C49 C54 142.0(5) . . . . ?
C6 C5 C49 C50 131.2(5) . . . . ?
C4 C5 C49 C50 -44.4(7) . . . . ?
C54 C49 C50 C51 -1.1(8) . . . . ?
C5 C49 C50 C51 -175.0(5) . . . . ?
C49 C50 C51 C52 1.2(9) . . . . ?
C50 C51 C52 C53 -0.7(9) . . . . ?
C50 C51 C52 C55 177.4(5) . . . . ?
C51 C52 C53 C54 0.4(9) . . . . ?
C55 C52 C53 C54 -177.8(5) . . . . ?
C50 C49 C54 C53 0.7(7) . . . . ?
C5 C49 C54 C53 174.7(5) . . . . ?
C52 C53 C54 C49 -0.4(9) . . . . ?
C51 C52 C55 C56B 101(2) . . . . ?
C53 C52 C55 C56B -81(2) . . . . ?
C51 C52 C55 C57A -71.7(12) . . . . ?
C53 C52 C55 C57A 106.3(10) . . . . ?
C51 C52 C55 C58A 171.8(10) . . . . ?
C53 C52 C55 C58A -10.2(12) . . . . ?
C51 C52 C55 C57B -34(2) . . . . ?
C53 C52 C55 C57B 144.1(19) . . . . ?
C51 C52 C55 C56A 56.6(12) . . . . ?
C53 C52 C55 C56A -125.3(11) . . . . ?
C51 C52 C55 C58B -155.3(17) . . . . ?
C53 C52 C55 C58B 22.8(18) . . . . ?
C11 C12 C59 C60 48.4(6) . . . . ?
C13 C12 C59 C60 -128.8(5) . . . . ?
C11 C12 C59 C64 -129.2(5) . . . . ?
C13 C12 C59 C64 53.7(6) . . . . ?
C64 C59 C60 C61 -1.6(8) . . . . ?
C12 C59 C60 C61 -179.3(5) . . . . ?
C59 C60 C61 C62 0.6(9) . . . . ?
C60 C61 C62 C63 0.5(8) . . . . ?
C60 C61 C62 C65 -179.8(5) . . . . ?
C61 C62 C63 C64 -0.6(8) . . . . ?
C65 C62 C63 C64 179.8(5) . . . . ?
C62 C63 C64 C59 -0.5(8) . . . . ?
C60 C59 C64 C63 1.5(7) . . . . ?
C12 C59 C64 C63 179.2(4) . . . . ?
C63 C62 C65 C68A -72.3(12) . . . . ?
C61 C62 C65 C68A 108.1(12) . . . . ?
C63 C62 C65 C66B 139.2(12) . . . . ?
C61 C62 C65 C66B -40.4(13) . . . . ?
C63 C62 C65 C67B 8.2(13) . . . . ?
C61 C62 C65 C67B -171.4(12) . . . . ?
C63 C62 C65 C66A 165.3(10) . . . . ?
C61 C62 C65 C66A -14.3(11) . . . . ?
C63 C62 C65 C68B -106.6(11) . . . . ?
C61 C62 C65 C68B 73.8(11) . . . . ?
C63 C62 C65 C67A 49.1(11) . . . . ?
C61 C62 C65 C67A -130.5(10) . . . . ?
C14 C13 C69 C70 -138.2(4) . . . . ?
C12 C13 C69 C70 36.3(6) . . . . ?
C14 C13 C69 C74 38.8(6) . . . . ?
C12 C13 C69 C74 -146.6(4) . . . . ?
C74 C69 C70 C71 -0.6(7) . . . . ?
C13 C69 C70 C71 176.6(4) . . . . ?
C69 C70 C71 C72 0.8(8) . . . . ?
C70 C71 C72 C73 -0.5(8) . . . . ?
C70 C71 C72 C75 -179.8(5) . . . . ?
C71 C72 C73 C74 0.0(8) . . . . ?
C75 C72 C73 C74 179.3(5) . . . . ?
C72 C73 C74 C69 0.2(8) . . . . ?
C70 C69 C74 C73 0.1(7) . . . . ?
C13 C69 C74 C73 -177.2(4) . . . . ?
C71 C72 C75 C78 -126.5(8) . . . . ?
C73 C72 C75 C78 54.2(10) . . . . ?
C71 C72 C75 C77 108.8(9) . . . . ?
C73 C72 C75 C77 -70.5(9) . . . . ?
C71 C72 C75 C76 -10.7(10) . . . . ?
C73 C72 C75 C76 170.0(7) . . . . ?
C19 C20 C79 C84 121.5(5) . . . . ?
C21 C20 C79 C84 -61.3(6) . . . . ?
C19 C20 C79 C80 -61.8(5) . . . . ?
C21 C20 C79 C80 115.4(4) . . . . ?
C84 C79 C80 C81 1.2(6) . . . . ?
C20 C79 C80 C81 -175.7(4) . . . . ?
C79 C80 C81 C82 1.1(7) . . . . ?
C80 C81 C82 C83 -2.4(7) . . . . ?
C80 C81 C82 C85 175.9(5) . . . . ?
C81 C82 C83 C84 1.6(8) . . . . ?
C85 C82 C83 C84 -176.7(5) . . . . ?
C80 C79 C84 C83 -2.0(7) . . . . ?
C20 C79 C84 C83 174.7(4) . . . . ?
C82 C83 C84 C79 0.6(8) . . . . ?
C83 C82 C85 C86 -112.9(8) . . . . ?
C81 C82 C85 C86 69.0(9) . . . . ?
C83 C82 C85 C87 12.0(8) . . . . ?
C81 C82 C85 C87 -166.2(5) . . . . ?
C83 C82 C85 C88 122.3(6) . . . . ?
C81 C82 C85 C88 -55.9(7) . . . . ?
C22 C21 C89 C94 -47.9(6) . . . . ?
C20 C21 C89 C94 130.8(5) . . . . ?
C22 C21 C89 C90 128.3(5) . . . . ?
C20 C21 C89 C90 -53.0(6) . . . . ?
C94 C89 C90 C91 -1.0(7) . . . . ?
C21 C89 C90 C91 -177.3(4) . . . . ?
C89 C90 C91 C92 -0.4(8) . . . . ?
C90 C91 C92 C93 2.1(8) . . . . ?
C90 C91 C92 C95 177.4(5) . . . . ?
C91 C92 C93 C94 -2.4(9) . . . . ?
C95 C92 C93 C94 -177.8(6) . . . . ?
C92 C93 C94 C89 1.0(9) . . . . ?
C90 C89 C94 C93 0.8(8) . . . . ?
C21 C89 C94 C93 177.2(5) . . . . ?
C91 C92 C95 C97 155.3(7) . . . . ?
C93 C92 C95 C97 -29.5(9) . . . . ?
C91 C92 C95 C98 -85.4(8) . . . . ?
C93 C92 C95 C98 89.7(8) . . . . ?
C91 C92 C95 C96 34.0(8) . . . . ?
C93 C92 C95 C96 -150.8(6) . . . . ?
C105 C100 C101 C102 0.8(9) . . . . ?
C99 C100 C101 C102 -178.4(7) . . . . ?
C100 C101 C102 C103 -0.9(11) . . . . ?
C101 C102 C103 C104 0.8(11) . . . . ?
C102 C103 C104 C105 -0.7(10) . . . . ?
C101 C100 C105 C104 -0.7(9) . . . . ?
C99 C100 C105 C104 178.5(6) . . . . ?
C103 C104 C105 C100 0.7(10) . . . . ?
C112 C107 C108 C109 -0.3(13) . . . . ?
C106 C107 C108 C109 179.4(9) . . . . ?
C107 C108 C109 C110 1.8(16) . . . . ?
C108 C109 C110 C111 -2.9(17) . . . . ?
C109 C110 C111 C112 2.5(14) . . . . ?
C108 C107 C112 C111 -0.1(12) . . . . ?
C106 C107 C112 C111 -179.8(8) . . . . ?
C110 C111 C112 C107 -1.0(12) . . . . ?
C119 C114 C115 C116 -2.2(12) . . . . ?
C113 C114 C115 C116 179.7(8) . . . . ?
C114 C115 C116 C117 0.2(14) . . . . ?
C115 C116 C117 C118 2.7(15) . . . . ?
C116 C117 C118 C119 -3.5(17) . . . . ?
C115 C114 C119 C118 1.4(15) . . . . ?
C113 C114 C119 C118 179.5(10) . . . . ?
C117 C118 C119 C114 1.4(18) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.860 0.250 232 32 ' '
2 0.000 0.140 0.750 232 31 ' '
3 0.150 0.118 0.378 34 3 ' '
4 0.150 0.882 0.878 34 4 ' '
5 0.500 0.500 0.097 1367 176 ' '
6 0.500 1.000 0.226 1319 142 ' '
7 0.849 0.118 0.122 34 3 ' '
8 0.849 0.882 0.622 34 4 ' '
