#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315617.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_4315617
loop_
_publ_author_name
'Jimmy U. Franco'
'Justin C. Hammons'
'Daniel Rios'
'Marilyn M. Olmstead'
_publ_contact_author_email       mmolmstead@ucdavis.edu
_publ_contact_author_fax         5307528995
_publ_contact_author_name        'Marilyn M. Olmstead'
_publ_section_title
;
 New Tetraazaannulene Hosts for Fullerenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5120
_journal_page_last               5125
_journal_paper_doi               10.1021/ic1002513
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C30 H26 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C42 H38 N4 Ni'
_chemical_formula_weight         657.47
_chemical_name_common            Ni(NapTMTAA).2benzene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                90.00
_cell_angle_beta                 95.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.1470(16)
_cell_length_b                   21.2466(16)
_cell_length_c                   23.8863(15)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.9
_cell_volume                     13211.4(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78603
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         16677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+15.0222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                10830
_reflns_number_total             16677
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic1002513_si_002_2.cif
_cod_data_source_block           juf72
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4315617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.079803(12) 0.321701(14) 0.186765(13) 0.01624(8) Uani 1 1 d . . .
N1 N 0.07771(8) 0.25523(9) 0.23783(9) 0.0181(4) Uani 1 1 d . . .
N2 N 0.07763(8) 0.25867(9) 0.13225(9) 0.0186(4) Uani 1 1 d . . .
N3 N 0.07997(8) 0.38752(9) 0.13518(8) 0.0168(4) Uani 1 1 d . . .
N4 N 0.07910(8) 0.38519(9) 0.24048(8) 0.0173(4) Uani 1 1 d . . .
C2 C 0.09561(9) 0.19891(12) 0.21550(11) 0.0190(5) Uani 1 1 d . . .
C3 C 0.09620(9) 0.20113(12) 0.15582(11) 0.0186(5) Uani 1 1 d . . .
C5 C 0.05686(9) 0.26611(11) 0.07947(10) 0.0189(5) Uani 1 1 d . . .
C6 C 0.04554(9) 0.32589(11) 0.05699(10) 0.0187(5) Uani 1 1 d . . .
H6 H 0.0266 0.3272 0.0211 0.022 Uiso 1 1 calc R . .
C7 C 0.05912(9) 0.38373(11) 0.08172(10) 0.0184(5) Uani 1 1 d . . .
C9 C 0.09923(9) 0.44362(11) 0.16095(10) 0.0180(5) Uani 1 1 d . . .
C10 C 0.09811(9) 0.44246(11) 0.22106(11) 0.0188(5) Uani 1 1 d . . .
C12 C 0.05898(9) 0.37814(12) 0.28958(10) 0.0190(5) Uani 1 1 d . . .
C13 C 0.04751(9) 0.31888(12) 0.31019(10) 0.0202(5) Uani 1 1 d . . .
H13 H 0.0302 0.3183 0.3434 0.024 Uiso 1 1 calc R . .
C14 C 0.05847(9) 0.26024(12) 0.28773(11) 0.0205(5) Uani 1 1 d . . .
C15 C 0.11660(10) 0.14757(12) 0.24463(11) 0.0221(5) Uani 1 1 d . . .
H15 H 0.1165 0.1463 0.2844 0.027 Uiso 1 1 calc R . .
C16 C 0.13823(10) 0.09687(12) 0.21677(11) 0.0227(5) Uani 1 1 d . . .
C17 C 0.16016(11) 0.04396(13) 0.24587(13) 0.0302(6) Uani 1 1 d . . .
H17 H 0.1598 0.0415 0.2855 0.036 Uiso 1 1 calc R . .
C18 C 0.18193(12) -0.00372(14) 0.21781(13) 0.0340(7) Uani 1 1 d . . .
H18 H 0.1960 -0.0392 0.2380 0.041 Uiso 1 1 calc R . .
C19 C 0.18354(12) -0.00040(13) 0.15963(13) 0.0325(7) Uani 1 1 d . . .
H19 H 0.1992 -0.0335 0.1406 0.039 Uiso 1 1 calc R . .
C20 C 0.16285(10) 0.04973(12) 0.12958(12) 0.0267(6) Uani 1 1 d . . .
H20 H 0.1642 0.0512 0.0900 0.032 Uiso 1 1 calc R . .
C21 C 0.13920(10) 0.09986(12) 0.15727(11) 0.0217(5) Uani 1 1 d . . .
C22 C 0.11818(10) 0.15294(12) 0.12785(11) 0.0208(5) Uani 1 1 d . . .
H22 H 0.1192 0.1554 0.0883 0.025 Uiso 1 1 calc R . .
C23 C 0.12242(9) 0.49278(11) 0.13578(11) 0.0193(5) Uani 1 1 d . . .
H23 H 0.1241 0.4925 0.0962 0.023 Uiso 1 1 calc R . .
C24 C 0.14376(9) 0.54363(11) 0.16806(11) 0.0205(5) Uani 1 1 d . . .
C25 C 0.16753(10) 0.59531(12) 0.14309(12) 0.0245(6) Uani 1 1 d . . .
H25 H 0.1697 0.5956 0.1036 0.029 Uiso 1 1 calc R . .
C26 C 0.18723(11) 0.64444(13) 0.17480(13) 0.0293(6) Uani 1 1 d . . .
H26 H 0.2023 0.6790 0.1572 0.035 Uiso 1 1 calc R . .
C27 C 0.18533(12) 0.64426(13) 0.23322(13) 0.0314(6) Uani 1 1 d . . .
H27 H 0.1993 0.6786 0.2550 0.038 Uiso 1 1 calc R . .
C28 C 0.16344(11) 0.59484(12) 0.25915(12) 0.0269(6) Uani 1 1 d . . .
H28 H 0.1626 0.5951 0.2988 0.032 Uiso 1 1 calc R . .
C29 C 0.14201(9) 0.54342(12) 0.22740(11) 0.0209(5) Uani 1 1 d . . .
C30 C 0.11933(9) 0.49151(11) 0.25273(11) 0.0195(5) Uani 1 1 d . . .
H30 H 0.1188 0.4905 0.2924 0.023 Uiso 1 1 calc R . .
C31 C 0.04413(10) 0.43369(12) 0.32400(11) 0.0236(5) Uani 1 1 d . . .
H31A H 0.0153 0.4220 0.3453 0.035 Uiso 1 1 calc R . .
H31B H 0.0340 0.4689 0.2989 0.035 Uiso 1 1 calc R . .
H31C H 0.0735 0.4462 0.3501 0.035 Uiso 1 1 calc R . .
C32 C 0.04469(11) 0.20352(12) 0.32132(11) 0.0242(6) Uani 1 1 d . . .
H32A H 0.0352 0.1685 0.2957 0.036 Uiso 1 1 calc R . .
H32B H 0.0156 0.2139 0.3427 0.036 Uiso 1 1 calc R . .
H32C H 0.0743 0.1914 0.3473 0.036 Uiso 1 1 calc R . .
C33 C 0.04177(11) 0.21118(12) 0.04167(11) 0.0245(6) Uani 1 1 d . . .
H33A H 0.0330 0.1752 0.0645 0.037 Uiso 1 1 calc R . .
H33B H 0.0705 0.1999 0.0201 0.037 Uiso 1 1 calc R . .
H33C H 0.0120 0.2227 0.0157 0.037 Uiso 1 1 calc R . .
C34 C 0.04641(10) 0.44134(12) 0.04659(11) 0.0217(5) Uani 1 1 d . . .
H34A H 0.0364 0.4756 0.0708 0.033 Uiso 1 1 calc R . .
H34B H 0.0180 0.4319 0.0182 0.033 Uiso 1 1 calc R . .
H34C H 0.0766 0.4541 0.0279 0.033 Uiso 1 1 calc R . .
Ni2 Ni 0.180952(12) 0.327965(14) 0.040095(13) 0.01665(8) Uani 1 1 d . . .
N5 N 0.20614(8) 0.26750(9) 0.09220(9) 0.0169(4) Uani 1 1 d . . .
N6 N 0.20823(8) 0.38611(9) 0.09352(9) 0.0180(4) Uani 1 1 d . . .
N7 N 0.15966(8) 0.38897(9) -0.01359(9) 0.0195(4) Uani 1 1 d . . .
N8 N 0.15769(8) 0.26975(9) -0.01479(9) 0.0178(4) Uani 1 1 d . . .
C36 C 0.21141(9) 0.29210(11) 0.14706(10) 0.0169(5) Uani 1 1 d . . .
C37 C 0.21280(9) 0.35968(11) 0.14823(10) 0.0181(5) Uani 1 1 d . . .
C39 C 0.22750(10) 0.44162(11) 0.08043(11) 0.0214(5) Uani 1 1 d . . .
C40 C 0.21717(10) 0.46744(12) 0.02682(12) 0.0250(6) Uani 1 1 d . . .
H40 H 0.2354 0.5047 0.0193 0.030 Uiso 1 1 calc R . .
C41 C 0.18279(10) 0.44450(12) -0.01745(11) 0.0228(5) Uani 1 1 d . . .
C43 C 0.12154(10) 0.36449(12) -0.05369(11) 0.0214(5) Uani 1 1 d . . .
C44 C 0.12055(10) 0.29687(12) -0.05467(10) 0.0196(5) Uani 1 1 d . . .
C46 C 0.17766(9) 0.21237(11) -0.01929(11) 0.0184(5) Uani 1 1 d . . .
C47 C 0.21020(9) 0.18593(11) 0.02429(11) 0.0189(5) Uani 1 1 d . . .
H47 H 0.2254 0.1467 0.0165 0.023 Uiso 1 1 calc R . .
C48 C 0.22277(9) 0.21074(11) 0.07784(10) 0.0170(5) Uani 1 1 d . . .
C49 C 0.21036(9) 0.25924(11) 0.19646(10) 0.0182(5) Uani 1 1 d . . .
H49 H 0.2093 0.2145 0.1957 0.022 Uiso 1 1 calc R . .
C50 C 0.21086(9) 0.29122(11) 0.24843(11) 0.0185(5) Uani 1 1 d . . .
C51 C 0.20761(10) 0.25886(12) 0.29984(11) 0.0219(5) Uani 1 1 d . . .
H51 H 0.2068 0.2142 0.2999 0.026 Uiso 1 1 calc R . .
C52 C 0.20563(11) 0.29054(13) 0.34912(12) 0.0268(6) Uani 1 1 d . . .
H52 H 0.2030 0.2679 0.3830 0.032 Uiso 1 1 calc R . .
C53 C 0.20745(10) 0.35705(13) 0.35001(11) 0.0260(6) Uani 1 1 d . . .
H53 H 0.2063 0.3789 0.3846 0.031 Uiso 1 1 calc R . .
C54 C 0.21084(10) 0.39000(12) 0.30130(11) 0.0232(5) Uani 1 1 d . . .
H54 H 0.2122 0.4347 0.3023 0.028 Uiso 1 1 calc R . .
C55 C 0.21230(9) 0.35825(12) 0.24927(11) 0.0189(5) Uani 1 1 d . . .
C56 C 0.21316(9) 0.39129(12) 0.19811(11) 0.0192(5) Uani 1 1 d . . .
H56 H 0.2140 0.4360 0.1983 0.023 Uiso 1 1 calc R . .
C57 C 0.08429(10) 0.39745(13) -0.08604(11) 0.0248(6) Uani 1 1 d . . .
H57 H 0.0842 0.4421 -0.0844 0.030 Uiso 1 1 calc R . .
C58 C 0.04607(10) 0.36611(14) -0.12165(11) 0.0268(6) Uani 1 1 d . . .
C59 C 0.00659(11) 0.39870(15) -0.15490(12) 0.0323(7) Uani 1 1 d . . .
H59 H 0.0055 0.4434 -0.1537 0.039 Uiso 1 1 calc R . .
C60 C -0.02970(11) 0.36688(17) -0.18853(12) 0.0378(8) Uani 1 1 d . . .
H60 H -0.0554 0.3896 -0.2108 0.045 Uiso 1 1 calc R . .
C61 C -0.02937(12) 0.30069(17) -0.19053(13) 0.0391(8) Uani 1 1 d . . .
H61 H -0.0547 0.2788 -0.2141 0.047 Uiso 1 1 calc R . .
C62 C 0.00764(11) 0.26800(16) -0.15835(12) 0.0335(7) Uani 1 1 d . . .
H62 H 0.0075 0.2233 -0.1596 0.040 Uiso 1 1 calc R . .
C63 C 0.04594(10) 0.29933(14) -0.12339(11) 0.0259(6) Uani 1 1 d . . .
C64 C 0.08358(10) 0.26604(13) -0.08825(11) 0.0226(5) Uani 1 1 d . . .
H64 H 0.0830 0.2213 -0.0881 0.027 Uiso 1 1 calc R . .
C65 C 0.16963(10) 0.17407(12) -0.07259(11) 0.0227(5) Uani 1 1 d . . .
H65A H 0.1665 0.2024 -0.1051 0.034 Uiso 1 1 calc R . .
H65B H 0.1382 0.1491 -0.0721 0.034 Uiso 1 1 calc R . .
H65C H 0.1990 0.1459 -0.0751 0.034 Uiso 1 1 calc R . .
C66 C 0.25877(10) 0.17218(11) 0.11747(11) 0.0206(5) Uani 1 1 d . . .
H66A H 0.2798 0.2004 0.1426 0.031 Uiso 1 1 calc R . .
H66B H 0.2811 0.1467 0.0957 0.031 Uiso 1 1 calc R . .
H66C H 0.2387 0.1444 0.1398 0.031 Uiso 1 1 calc R . .
C67 C 0.26493(10) 0.47700(12) 0.12094(12) 0.0266(6) Uani 1 1 d . . .
H67A H 0.2836 0.4471 0.1466 0.040 Uiso 1 1 calc R . .
H67B H 0.2461 0.5068 0.1427 0.040 Uiso 1 1 calc R . .
H67C H 0.2893 0.5000 0.0999 0.040 Uiso 1 1 calc R . .
C68 C 0.17696(12) 0.48411(13) -0.07013(12) 0.0300(6) Uani 1 1 d . . .
H68A H 0.1686 0.4569 -0.1028 0.045 Uiso 1 1 calc R . .
H68B H 0.2092 0.5064 -0.0743 0.045 Uiso 1 1 calc R . .
H68C H 0.1493 0.5148 -0.0674 0.045 Uiso 1 1 calc R . .
C69 C 0.0650(2) 0.0318(3) -0.1337(3) 0.111(2) Uani 1 1 d . . .
H69 H 0.0960 0.0476 -0.1463 0.133 Uiso 1 1 calc R . .
C70 C 0.0363(2) -0.0145(2) -0.1637(3) 0.0894(16) Uani 1 1 d . . .
H70 H 0.0478 -0.0305 -0.1975 0.107 Uiso 1 1 calc R . .
C71 C -0.00718(17) -0.0368(2) -0.1455(2) 0.0703(13) Uani 1 1 d . . .
H71 H -0.0259 -0.0690 -0.1660 0.084 Uiso 1 1 calc R . .
C72 C -0.0248(2) -0.0128(2) -0.0970(2) 0.0855(16) Uani 1 1 d . . .
H72 H -0.0557 -0.0288 -0.0846 0.103 Uiso 1 1 calc R . .
C73 C 0.0017(2) 0.0339(3) -0.0664(2) 0.0991(19) Uani 1 1 d . . .
H73 H -0.0113 0.0511 -0.0338 0.119 Uiso 1 1 calc R . .
C74 C 0.0463(2) 0.0547(3) -0.0836(3) 0.110(2) Uani 1 1 d . . .
H74 H 0.0657 0.0853 -0.0618 0.132 Uiso 1 1 calc R . .
C75 C 0.3455(2) 0.5981(3) 0.0029(3) 0.068(3) Uani 0.614(10) 1 d PG A 1
H75 H 0.3725 0.5778 -0.0143 0.082 Uiso 0.614(10) 1 calc PR A 1
C76 C 0.3478(3) 0.6025(3) 0.0611(3) 0.065(4) Uani 0.614(10) 1 d PG A 1
H76 H 0.3762 0.5854 0.0838 0.078 Uiso 0.614(10) 1 calc PR A 1
C77 C 0.3084(3) 0.6321(3) 0.08625(15) 0.065(4) Uani 0.614(10) 1 d PG A 1
H77 H 0.3099 0.6352 0.1260 0.078 Uiso 0.614(10) 1 calc PR A 1
C78 C 0.2668(2) 0.6573(3) 0.05314(17) 0.047(2) Uani 0.614(10) 1 d PG A 1
H78 H 0.2398 0.6775 0.0703 0.057 Uiso 0.614(10) 1 calc PR A 1
C79 C 0.2646(2) 0.6528(3) -0.00509(17) 0.050(2) Uani 0.614(10) 1 d PG A 1
H79 H 0.2361 0.6699 -0.0277 0.060 Uiso 0.614(10) 1 calc PR A 1
C80 C 0.3040(2) 0.6232(3) -0.03021(16) 0.050(3) Uani 0.614(10) 1 d PG A 1
H80 H 0.3024 0.6201 -0.0700 0.060 Uiso 0.614(10) 1 calc PR A 1
C75B C 0.3533(5) 0.5865(6) -0.0188(3) 0.075(5) Uani 0.386(10) 1 d PG A 2
H75B H 0.3696 0.5703 -0.0496 0.090 Uiso 0.386(10) 1 calc PR A 2
C76B C 0.3759(4) 0.5784(5) 0.0358(4) 0.064(4) Uani 0.386(10) 1 d PG A 2
H76B H 0.4077 0.5568 0.0422 0.077 Uiso 0.386(10) 1 calc PR A 2
C77B C 0.3520(6) 0.6021(7) 0.0809(3) 0.076(7) Uani 0.386(10) 1 d PG A 2
H77B H 0.3674 0.5966 0.1182 0.091 Uiso 0.386(10) 1 calc PR A 2
C78B C 0.3055(7) 0.6338(6) 0.0715(6) 0.094(10) Uani 0.386(10) 1 d PG A 2
H78B H 0.2891 0.6500 0.1023 0.112 Uiso 0.386(10) 1 calc PR A 2
C79B C 0.2829(5) 0.6419(5) 0.0169(7) 0.088(6) Uani 0.386(10) 1 d PG A 2
H79B H 0.2511 0.6635 0.0105 0.106 Uiso 0.386(10) 1 calc PR A 2
C80B C 0.3068(5) 0.6182(7) -0.0282(5) 0.103(9) Uani 0.386(10) 1 d PG A 2
H80B H 0.2914 0.6237 -0.0655 0.123 Uiso 0.386(10) 1 calc PR A 2
C81 C 0.15228(15) -0.18059(17) 0.25244(19) 0.0539(10) Uani 1 1 d . . .
H81 H 0.1797 -0.1995 0.2754 0.065 Uiso 1 1 calc R . .
C82 C 0.15405(15) -0.17692(18) 0.1962(2) 0.0566(10) Uani 1 1 d . . .
H82 H 0.1831 -0.1930 0.1797 0.068 Uiso 1 1 calc R . .
C83 C 0.11426(18) -0.1502(2) 0.16244(18) 0.0623(12) Uani 1 1 d . . .
H83 H 0.1155 -0.1487 0.1228 0.075 Uiso 1 1 calc R . .
C84 C 0.07273(17) -0.1256(2) 0.18642(18) 0.0621(11) Uani 1 1 d . . .
H84 H 0.0452 -0.1062 0.1641 0.074 Uiso 1 1 calc R . .
C85 C 0.07243(18) -0.1300(3) 0.2427(2) 0.0943(19) Uani 1 1 d . . .
H85 H 0.0440 -0.1135 0.2599 0.113 Uiso 1 1 calc R . .
C86 C 0.11138(17) -0.1573(3) 0.2756(2) 0.0826(16) Uani 1 1 d . . .
H86 H 0.1097 -0.1600 0.3151 0.099 Uiso 1 1 calc R . .
C87 C 0.10141(17) 0.7392(2) 0.0168(2) 0.0702(13) Uani 1 1 d . . .
H87 H 0.1059 0.7822 0.0269 0.084 Uiso 1 1 calc R . .
C88 C 0.08305(16) 0.6968(2) 0.05384(17) 0.0638(12) Uani 1 1 d . . .
H88 H 0.0753 0.7104 0.0900 0.077 Uiso 1 1 calc R . .
C89 C 0.07616(13) 0.6361(2) 0.03862(16) 0.0497(9) Uani 1 1 d . . .
H89 H 0.0626 0.6073 0.0638 0.060 Uiso 1 1 calc R . .
C90 C 0.08819(12) 0.61578(17) -0.01163(16) 0.0437(8) Uani 1 1 d . . .
H90 H 0.0839 0.5726 -0.0212 0.052 Uiso 1 1 calc R . .
C91 C 0.10659(13) 0.65642(18) -0.04921(14) 0.0428(8) Uani 1 1 d . . .
H91 H 0.1147 0.6415 -0.0848 0.051 Uiso 1 1 calc R . .
C92 C 0.11327(15) 0.71809(19) -0.03571(19) 0.0583(11) Uani 1 1 d . . .
H92 H 0.1259 0.7466 -0.0618 0.070 Uiso 1 1 calc R . .
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
N4 Ni1 N3 85.01(9) . . ?
N4 Ni1 N2 177.65(9) . . ?
N3 Ni1 N2 94.52(9) . . ?
N4 Ni1 N1 95.44(9) . . ?
N3 Ni1 N1 178.40(9) . . ?
N2 Ni1 N1 84.97(9) . . ?
C14 N1 C2 124.8(2) . . ?
C14 N1 Ni1 123.80(17) . . ?
C2 N1 Ni1 111.32(16) . . ?
C5 N2 C3 125.0(2) . . ?
C5 N2 Ni1 123.89(17) . . ?
C3 N2 Ni1 110.86(16) . . ?
C7 N3 C9 124.1(2) . . ?
C7 N3 Ni1 123.90(17) . . ?
C9 N3 Ni1 111.57(16) . . ?
C12 N4 C10 124.4(2) . . ?
C12 N4 Ni1 123.56(17) . . ?
C10 N4 Ni1 111.84(16) . . ?
C15 C2 N1 127.7(2) . . ?
C15 C2 C3 119.3(2) . . ?
N1 C2 C3 112.7(2) . . ?
C22 C3 N2 126.4(2) . . ?
C22 C3 C2 120.3(2) . . ?
N2 C3 C2 113.0(2) . . ?
N2 C5 C6 121.5(2) . . ?
N2 C5 C33 122.4(2) . . ?
C6 C5 C33 116.1(2) . . ?
C7 C6 C5 126.9(2) . . ?
C7 C6 H6 116.5 . . ?
C5 C6 H6 116.5 . . ?
N3 C7 C6 121.3(2) . . ?
N3 C7 C34 122.0(2) . . ?
C6 C7 C34 116.5(2) . . ?
C23 C9 N3 127.2(2) . . ?
C23 C9 C10 120.0(2) . . ?
N3 C9 C10 112.4(2) . . ?
C30 C10 N4 127.6(2) . . ?
C30 C10 C9 119.4(2) . . ?
N4 C10 C9 112.6(2) . . ?
N4 C12 C13 121.7(2) . . ?
N4 C12 C31 122.1(2) . . ?
C13 C12 C31 116.0(2) . . ?
C12 C13 C14 127.7(2) . . ?
C12 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
N1 C14 C13 121.3(2) . . ?
N1 C14 C32 122.5(2) . . ?
C13 C14 C32 116.1(2) . . ?
C2 C15 C16 121.6(2) . . ?
C2 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 122.4(3) . . ?
C15 C16 C21 118.8(2) . . ?
C17 C16 C21 118.8(2) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 122.1(2) . . ?
C22 C21 C16 119.3(2) . . ?
C20 C21 C16 118.6(2) . . ?
C3 C22 C21 120.8(2) . . ?
C3 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C9 C23 C24 120.7(2) . . ?
C9 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 C29 119.6(2) . . ?
C25 C24 C29 118.5(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 C24 118.9(2) . . ?
C28 C29 C24 118.9(2) . . ?
C10 C30 C29 121.3(2) . . ?
C10 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C12 C31 H31A 109.5 . . ?
C12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C32 H32A 109.5 . . ?
C14 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C14 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C34 H34A 109.5 . . ?
C7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 Ni2 N5 94.81(9) . . ?
N8 Ni2 N6 176.52(9) . . ?
N5 Ni2 N6 84.91(9) . . ?
N8 Ni2 N7 85.47(9) . . ?
N5 Ni2 N7 176.55(9) . . ?
N6 Ni2 N7 94.60(9) . . ?
C48 N5 C36 124.6(2) . . ?
C48 N5 Ni2 123.56(17) . . ?
C36 N5 Ni2 111.33(15) . . ?
C39 N6 C37 124.5(2) . . ?
C39 N6 Ni2 123.63(18) . . ?
C37 N6 Ni2 111.20(15) . . ?
C41 N7 C43 125.0(2) . . ?
C41 N7 Ni2 123.56(18) . . ?
C43 N7 Ni2 110.78(16) . . ?
C46 N8 C44 124.5(2) . . ?
C46 N8 Ni2 123.97(17) . . ?
C44 N8 Ni2 111.17(16) . . ?
C49 C36 N5 127.1(2) . . ?
C49 C36 C37 119.6(2) . . ?
N5 C36 C37 112.9(2) . . ?
C56 C37 N6 127.0(2) . . ?
C56 C37 C36 120.4(2) . . ?
N6 C37 C36 112.2(2) . . ?
N6 C39 C40 121.2(2) . . ?
N6 C39 C67 121.8(2) . . ?
C40 C39 C67 116.8(2) . . ?
C39 C40 C41 127.4(2) . . ?
C39 C40 H40 116.3 . . ?
C41 C40 H40 116.3 . . ?
N7 C41 C40 121.1(2) . . ?
N7 C41 C68 122.7(2) . . ?
C40 C41 C68 116.1(2) . . ?
C57 C43 N7 127.5(2) . . ?
C57 C43 C44 119.3(2) . . ?
N7 C43 C44 112.9(2) . . ?
C64 C44 N8 127.1(2) . . ?
C64 C44 C43 120.0(2) . . ?
N8 C44 C43 112.7(2) . . ?
N8 C46 C47 121.5(2) . . ?
N8 C46 C65 122.4(2) . . ?
C47 C46 C65 116.0(2) . . ?
C48 C47 C46 127.3(2) . . ?
C48 C47 H47 116.4 . . ?
C46 C47 H47 116.4 . . ?
N5 C48 C47 121.5(2) . . ?
N5 C48 C66 121.7(2) . . ?
C47 C48 C66 116.7(2) . . ?
C36 C49 C50 120.7(2) . . ?
C36 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 122.1(2) . . ?
C49 C50 C55 119.4(2) . . ?
C51 C50 C55 118.5(2) . . ?
C52 C51 C50 121.3(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 121.7(2) . . ?
C56 C55 C50 119.2(2) . . ?
C54 C55 C50 119.0(2) . . ?
C37 C56 C55 120.7(2) . . ?
C37 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C43 C57 C58 121.4(3) . . ?
C43 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C63 119.1(2) . . ?
C57 C58 C59 122.8(3) . . ?
C63 C58 C59 118.1(3) . . ?
C60 C59 C58 121.1(3) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 121.3(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C58 119.3(3) . . ?
C62 C63 C64 121.9(3) . . ?
C58 C63 C64 118.7(3) . . ?
C44 C64 C63 121.4(3) . . ?
C44 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C46 C65 H65A 109.5 . . ?
C46 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C46 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C48 C66 H66A 109.5 . . ?
C48 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C48 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C39 C67 H67A 109.5 . . ?
C39 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C39 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C41 C68 H68A 109.5 . . ?
C41 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C41 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 117.5(6) . . ?
C70 C69 H69 121.2 . . ?
C74 C69 H69 121.2 . . ?
C71 C70 C69 121.0(6) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.0(5) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 121.3(5) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C74 C73 C72 118.6(6) . . ?
C74 C73 H73 120.7 . . ?
C72 C73 H73 120.7 . . ?
C73 C74 C69 121.5(6) . . ?
C73 C74 H74 119.2 . . ?
C69 C74 H74 119.2 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 H75 120.0 . . ?
C80 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C76B C75B C80B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C80B C75B H75B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C78B C79B C80B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C80B C79B H79B 120.0 . . ?
C79B C80B C75B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C75B C80B H80B 120.0 . . ?
C86 C81 C82 119.4(4) . . ?
C86 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C81 C82 C83 120.8(4) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 119.6(4) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C85 C84 C83 117.8(4) . . ?
C85 C84 H84 121.1 . . ?
C83 C84 H84 121.1 . . ?
C84 C85 C86 122.2(4) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C81 C86 C85 120.2(4) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C88 C87 C92 119.2(4) . . ?
C88 C87 H87 120.4 . . ?
C92 C87 H87 120.4 . . ?
C89 C88 C87 119.8(4) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C90 C89 C88 120.8(4) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C89 C90 C91 120.8(4) . . ?
C89 C90 H90 119.6 . . ?
C91 C90 H90 119.6 . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C87 119.3(4) . . ?
C91 C92 H92 120.3 . . ?
C87 C92 H92 120.3 . . ?
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 N4 1.863(2) . ?
Ni1 N3 1.864(2) . ?
Ni1 N2 1.865(2) . ?
Ni1 N1 1.870(2) . ?
N1 C14 1.341(3) . ?
N1 C2 1.408(3) . ?
N2 C5 1.335(3) . ?
N2 C3 1.413(3) . ?
N3 C7 1.343(3) . ?
N3 C9 1.413(3) . ?
N4 C12 1.338(3) . ?
N4 C10 1.409(3) . ?
C2 C15 1.380(4) . ?
C2 C3 1.428(3) . ?
C3 C22 1.377(4) . ?
C5 C6 1.400(3) . ?
C5 C33 1.506(3) . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 C34 1.503(3) . ?
C9 C23 1.374(3) . ?
C9 C10 1.439(3) . ?
C10 C30 1.374(3) . ?
C12 C13 1.395(3) . ?
C12 C31 1.510(3) . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C32 1.510(3) . ?
C15 C16 1.412(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.414(4) . ?
C16 C21 1.425(4) . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.425(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.413(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.420(4) . ?
C24 C29 1.422(4) . ?
C25 C26 1.362(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Ni2 N8 1.863(2) . ?
Ni2 N5 1.865(2) . ?
Ni2 N6 1.869(2) . ?
Ni2 N7 1.871(2) . ?
N5 C48 1.338(3) . ?
N5 C36 1.406(3) . ?
N6 C39 1.331(3) . ?
N6 C37 1.417(3) . ?
N7 C41 1.333(3) . ?
N7 C43 1.415(3) . ?
N8 C46 1.335(3) . ?
N8 C44 1.417(3) . ?
C36 C49 1.374(3) . ?
C36 C37 1.437(3) . ?
C37 C56 1.367(3) . ?
C39 C40 1.396(4) . ?
C39 C67 1.510(4) . ?
C40 C41 1.409(4) . ?
C40 H40 0.9500 . ?
C41 C68 1.510(4) . ?
C43 C57 1.377(4) . ?
C43 C44 1.437(4) . ?
C44 C64 1.365(4) . ?
C46 C47 1.399(3) . ?
C46 C65 1.509(3) . ?
C47 C48 1.394(3) . ?
C47 H47 0.9500 . ?
C48 C66 1.512(3) . ?
C49 C50 1.414(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.417(3) . ?
C50 C55 1.425(3) . ?
C51 C52 1.361(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.414(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.411(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.417(4) . ?
C57 H57 0.9500 . ?
C58 C63 1.419(4) . ?
C58 C59 1.422(4) . ?
C59 C60 1.364(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.407(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.368(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.410(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.421(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.394(8) . ?
C69 C74 1.420(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.341(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.348(8) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C75B C76B 1.3900 . ?
C75B C80B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B C77B 1.3900 . ?
C76B H76B 0.9500 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B C80B 1.3900 . ?
C79B H79B 0.9500 . ?
C80B H80B 0.9500 . ?
C81 C86 1.343(6) . ?
C81 C82 1.351(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.378(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.377(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.348(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.357(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.379(6) . ?
C87 C92 1.394(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.349(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.340(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.365(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.357(5) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139132054
