#------------------------------------------------------------------------------
#$Date: 2018-09-10 20:56:42 +0200 (lun 10 de sep de 2018) $
#$Revision: 210787 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/27/7102790.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_7102790
loop_
_publ_author_name
'Tsai, Yi-Chou'
'Wang, Po-Yang'
'Lin, Kuan-Ming'
'Chen, Shin-An'
'Chen, Jin-Ming'
_publ_section_title
;
 Synthesis and reactions of β-diketiminato divanadium(I)
 inverted-sandwich complexes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1039/b711816c
_journal_year                    2008
_chemical_formula_moiety         'C65 H90 N4 V2'
_chemical_formula_sum            'C65 H90 N4 V2'
_chemical_formula_weight         1029.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6990(5)
_cell_length_b                   15.3858(5)
_cell_length_c                   24.9682(7)
_cell_measurement_reflns_used    22227
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     6470.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1555
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33240
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  1.0304
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            red(dark)
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0149(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1276P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                5859
_reflns_number_total             11655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711816c.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7102790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.12956(5) 0.24388(6) 0.37152(3) 0.0354(3) Uani 1 1 d . . .
V2 V 0.04933(5) 0.13388(6) 0.24343(3) 0.0356(3) Uani 1 1 d . . .
N1 N 0.2358(2) 0.2548(3) 0.43523(16) 0.0355(10) Uani 1 1 d . . .
N2 N 0.0832(3) 0.3358(3) 0.41393(17) 0.0423(11) Uani 1 1 d . . .
N3 N -0.0496(2) 0.0582(3) 0.20932(16) 0.0405(11) Uani 1 1 d . . .
N4 N 0.0759(2) 0.1233(3) 0.16862(16) 0.0346(10) Uani 1 1 d . . .
C1 C 0.2927(3) 0.1867(3) 0.4385(2) 0.0376(13) Uani 1 1 d . . .
C2 C 0.3472(3) 0.1926(4) 0.4081(2) 0.0415(14) Uani 1 1 d . . .
C3 C 0.3531(4) 0.2737(4) 0.3755(2) 0.0561(16) Uani 1 1 d . . .
H3 H 0.3015 0.3028 0.3658 0.067 Uiso 1 1 calc R . .
C4 C 0.4144(7) 0.3370(5) 0.4098(3) 0.119(4) Uani 1 1 d . . .
H4A H 0.4151 0.3879 0.3877 0.178 Uiso 1 1 calc R . .
H4B H 0.4658 0.3102 0.4205 0.178 Uiso 1 1 calc R . .
H4C H 0.4011 0.3533 0.4430 0.178 Uiso 1 1 calc R . .
C5 C 0.3722(5) 0.2589(6) 0.3212(3) 0.091(3) Uani 1 1 d . . .
H5A H 0.3736 0.3138 0.3032 0.136 Uiso 1 1 calc R . .
H5B H 0.3322 0.2226 0.2967 0.136 Uiso 1 1 calc R . .
H5C H 0.4230 0.2310 0.3292 0.136 Uiso 1 1 calc R . .
C6 C 0.3997(3) 0.1243(4) 0.4112(2) 0.0512(16) Uani 1 1 d . . .
H6 H 0.4358 0.1265 0.3909 0.061 Uiso 1 1 calc R . .
C7 C 0.3983(4) 0.0532(4) 0.4445(3) 0.0604(19) Uani 1 1 d . . .
H7 H 0.4334 0.0075 0.4460 0.072 Uiso 1 1 calc R . .
C8 C 0.3470(4) 0.0484(4) 0.4750(2) 0.0544(16) Uani 1 1 d . . .
H8 H 0.3479 -0.0002 0.4973 0.065 Uiso 1 1 calc R . .
C9 C 0.2930(3) 0.1149(4) 0.4736(2) 0.0465(15) Uani 1 1 d . . .
C10 C 0.2377(4) 0.1099(4) 0.5104(2) 0.0624(18) Uani 1 1 d . . .
H10 H 0.2093 0.1654 0.5069 0.075 Uiso 1 1 calc R . .
C11 C 0.2847(5) 0.0969(6) 0.5724(3) 0.099(3) Uani 1 1 d . . .
H11A H 0.2487 0.0940 0.5943 0.149 Uiso 1 1 calc R . .
H11B H 0.3205 0.1449 0.5851 0.149 Uiso 1 1 calc R . .
H11C H 0.3145 0.0438 0.5767 0.149 Uiso 1 1 calc R . .
C12 C 0.1761(5) 0.0379(5) 0.4909(3) 0.082(2) Uani 1 1 d . . .
H12A H 0.1426 0.0368 0.5147 0.122 Uiso 1 1 calc R . .
H12B H 0.2026 -0.0170 0.4930 0.122 Uiso 1 1 calc R . .
H12C H 0.1444 0.0487 0.4527 0.122 Uiso 1 1 calc R . .
C13 C 0.3363(4) 0.3147(5) 0.5203(3) 0.068(2) Uani 1 1 d . . .
H13A H 0.3683 0.2696 0.5117 0.102 Uiso 1 1 calc R . .
H13B H 0.3309 0.3045 0.5569 0.102 Uiso 1 1 calc R . .
H13C H 0.3613 0.3700 0.5200 0.102 Uiso 1 1 calc R . .
C14 C 0.2549(3) 0.3146(4) 0.4766(2) 0.0470(15) Uani 1 1 d . . .
C15 C 0.2025(4) 0.3768(4) 0.4846(2) 0.0547(16) Uani 1 1 d . . .
H15 H 0.2247 0.4197 0.5110 0.066 Uiso 1 1 calc R . .
C16 C 0.1219(4) 0.3830(4) 0.4585(2) 0.0496(15) Uani 1 1 d . . .
C17 C 0.0794(4) 0.4455(5) 0.4864(3) 0.076(2) Uani 1 1 d . . .
H17A H 0.0237 0.4454 0.4663 0.114 Uiso 1 1 calc R . .
H17B H 0.1004 0.5030 0.4861 0.114 Uiso 1 1 calc R . .
H17C H 0.0873 0.4276 0.5246 0.114 Uiso 1 1 calc R . .
C18 C -0.0032(3) 0.3432(4) 0.3954(2) 0.0485(15) Uani 1 1 d . . .
C19 C -0.0465(4) 0.2801(4) 0.4144(2) 0.0574(17) Uani 1 1 d . . .
C20 C -0.0052(4) 0.2034(5) 0.4528(3) 0.0688(19) Uani 1 1 d . . .
H20 H 0.0439 0.1911 0.4437 0.083 Uiso 1 1 calc R . .
C21 C 0.0194(6) 0.2293(6) 0.5147(3) 0.114(3) Uani 1 1 d . . .
H21A H 0.0516 0.2807 0.5203 0.171 Uiso 1 1 calc R . .
H21B H 0.0491 0.1828 0.5372 0.171 Uiso 1 1 calc R . .
H21C H -0.0272 0.2406 0.5256 0.171 Uiso 1 1 calc R . .
C22 C -0.0532(5) 0.1207(5) 0.4421(4) 0.093(3) Uani 1 1 d . . .
H22A H -0.0241 0.0758 0.4665 0.139 Uiso 1 1 calc R . .
H22B H -0.0633 0.1033 0.4036 0.139 Uiso 1 1 calc R . .
H22C H -0.1027 0.1304 0.4494 0.139 Uiso 1 1 calc R . .
C23 C -0.1279(4) 0.2859(5) 0.3977(3) 0.075(2) Uani 1 1 d . . .
H23 H -0.1569 0.2442 0.4099 0.091 Uiso 1 1 calc R . .
C24 C -0.1674(4) 0.3520(5) 0.3633(3) 0.082(2) Uani 1 1 d . . .
H24 H -0.2224 0.3555 0.3528 0.098 Uiso 1 1 calc R . .
C25 C -0.1241(4) 0.4131(5) 0.3445(3) 0.0682(19) Uani 1 1 d . . .
H25 H -0.1511 0.4571 0.3207 0.082 Uiso 1 1 calc R . .
C26 C -0.0409(3) 0.4109(4) 0.3603(2) 0.0533(16) Uani 1 1 d . B .
C27 C 0.0018(4) 0.4795(5) 0.3380(3) 0.075(2) Uani 1 1 d . . .
H27 H 0.0577 0.4641 0.3558 0.090 Uiso 1 1 calc R A 1
C28 C -0.0036(8) 0.5702(6) 0.3624(4) 0.143(4) Uani 1 1 d . B .
H28A H 0.0253 0.6111 0.3473 0.215 Uiso 1 1 calc R . .
H28B H 0.0188 0.5684 0.4027 0.215 Uiso 1 1 calc R . .
H28C H -0.0582 0.5876 0.3527 0.215 Uiso 1 1 calc R . .
C29A C 0.000(2) 0.4967(14) 0.2874(10) 0.057(8) Uiso 0.34(3) 1 d P B 1
H29A H 0.0349 0.5444 0.2876 0.085 Uiso 0.34(3) 1 calc PR B 1
H29B H -0.0533 0.5121 0.2657 0.085 Uiso 0.34(3) 1 calc PR B 1
H29C H 0.0165 0.4466 0.2711 0.085 Uiso 0.34(3) 1 calc PR B 1
C29 C -0.0406(11) 0.4856(8) 0.2701(5) 0.066(4) Uiso 0.66(3) 1 d P B 2
H29D H -0.0144 0.5292 0.2546 0.100 Uiso 0.66(3) 1 calc PR B 2
H29E H -0.0955 0.5009 0.2625 0.100 Uiso 0.66(3) 1 calc PR B 2
H29F H -0.0368 0.4304 0.2532 0.100 Uiso 0.66(3) 1 calc PR B 2
C30 C -0.1043(3) 0.0468(4) 0.2414(2) 0.0437(14) Uani 1 1 d . . .
C31 C -0.1694(4) 0.1039(4) 0.2331(3) 0.0580(17) Uani 1 1 d . . .
C32 C -0.1859(4) 0.1784(5) 0.1903(3) 0.0632(18) Uani 1 1 d . . .
H32 H -0.1453 0.1766 0.1711 0.076 Uiso 1 1 calc R . .
C33 C -0.2664(5) 0.1701(6) 0.1460(3) 0.094(3) Uani 1 1 d . . .
H33A H -0.2736 0.2174 0.1198 0.141 Uiso 1 1 calc R . .
H33B H -0.3073 0.1719 0.1638 0.141 Uiso 1 1 calc R . .
H33C H -0.2691 0.1160 0.1264 0.141 Uiso 1 1 calc R . .
C34 C -0.1817(4) 0.2672(5) 0.2182(3) 0.084(2) Uani 1 1 d . . .
H34A H -0.1912 0.3118 0.1900 0.127 Uiso 1 1 calc R . .
H34B H -0.1300 0.2751 0.2449 0.127 Uiso 1 1 calc R . .
H34C H -0.2212 0.2706 0.2372 0.127 Uiso 1 1 calc R . .
C35 C -0.2207(4) 0.0903(5) 0.2644(3) 0.0693(19) Uani 1 1 d . . .
H35 H -0.2635 0.1277 0.2599 0.083 Uiso 1 1 calc R . .
C36 C -0.2096(5) 0.0230(6) 0.3018(3) 0.084(2) Uani 1 1 d . . .
H36 H -0.2452 0.0148 0.3221 0.101 Uiso 1 1 calc R . .
C37 C -0.1472(4) -0.0319(5) 0.3096(3) 0.074(2) Uani 1 1 d . . .
H37 H -0.1412 -0.0776 0.3350 0.089 Uiso 1 1 calc R . .
C38 C -0.0925(4) -0.0221(4) 0.2810(2) 0.0566(17) Uani 1 1 d . . .
C39 C -0.0229(4) -0.0847(4) 0.2903(3) 0.0616(18) Uani 1 1 d . . .
H39 H 0.0203 -0.0536 0.2818 0.074 Uiso 1 1 calc R . .
C40 C 0.0084(5) -0.1173(5) 0.3514(3) 0.084(2) Uani 1 1 d . . .
H40A H 0.0226 -0.0685 0.3765 0.125 Uiso 1 1 calc R . .
H40B H 0.0543 -0.1531 0.3557 0.125 Uiso 1 1 calc R . .
H40C H -0.0321 -0.1506 0.3602 0.125 Uiso 1 1 calc R . .
C41 C -0.0430(6) -0.1643(5) 0.2524(3) 0.105(3) Uani 1 1 d . . .
H41A H 0.0030 -0.2008 0.2595 0.158 Uiso 1 1 calc R . .
H41B H -0.0597 -0.1463 0.2138 0.158 Uiso 1 1 calc R . .
H41C H -0.0851 -0.1962 0.2602 0.158 Uiso 1 1 calc R . .
C42 C -0.1509(4) -0.0285(5) 0.1370(3) 0.071(2) Uani 1 1 d . . .
H42A H -0.1755 -0.0304 0.1663 0.107 Uiso 1 1 calc R . .
H42B H -0.1402 -0.0866 0.1274 0.107 Uiso 1 1 calc R . .
H42C H -0.1859 -0.0004 0.1045 0.107 Uiso 1 1 calc R . .
C43 C -0.0730(3) 0.0223(4) 0.1576(2) 0.0452(14) Uani 1 1 d . . .
C44 C -0.0310(3) 0.0302(4) 0.1191(2) 0.0437(14) Uani 1 1 d . . .
H44 H -0.0508 -0.0015 0.0860 0.052 Uiso 1 1 calc R . .
C45 C 0.0371(3) 0.0793(3) 0.12324(19) 0.0352(12) Uani 1 1 d . . .
C46 C 0.0625(3) 0.0792(4) 0.0697(2) 0.0466(14) Uani 1 1 d . . .
H46A H 0.1088 0.1149 0.0755 0.070 Uiso 1 1 calc R . .
H46B H 0.0202 0.1018 0.0388 0.070 Uiso 1 1 calc R . .
H46C H 0.0745 0.0209 0.0613 0.070 Uiso 1 1 calc R . .
C47 C 0.1429(3) 0.1762(3) 0.16474(18) 0.0354(13) Uani 1 1 d . . .
C48 C 0.2198(3) 0.1403(3) 0.1802(2) 0.0407(13) Uani 1 1 d . . .
C49 C 0.2366(4) 0.0442(4) 0.1936(3) 0.0603(17) Uani 1 1 d . . .
H49 H 0.1878 0.0173 0.1963 0.072 Uiso 1 1 calc R . .
C50 C 0.3024(4) 0.0265(5) 0.2487(3) 0.079(2) Uani 1 1 d . . .
H50A H 0.3085 -0.0350 0.2547 0.118 Uiso 1 1 calc R . .
H50B H 0.2887 0.0527 0.2793 0.118 Uiso 1 1 calc R . .
H50C H 0.3514 0.0509 0.2466 0.118 Uiso 1 1 calc R . .
C51 C 0.2600(4) -0.0023(5) 0.1464(3) 0.082(2) Uani 1 1 d . . .
H51A H 0.2195 0.0069 0.1111 0.122 Uiso 1 1 calc R . .
H51B H 0.2656 -0.0635 0.1543 0.122 Uiso 1 1 calc R . .
H51C H 0.3095 0.0206 0.1444 0.122 Uiso 1 1 calc R . .
C52 C 0.2825(3) 0.1939(4) 0.1804(2) 0.0461(15) Uani 1 1 d . . .
H52 H 0.3337 0.1713 0.1906 0.055 Uiso 1 1 calc R . .
C53 C 0.2707(4) 0.2803(4) 0.1659(2) 0.0516(15) Uani 1 1 d . . .
H53 H 0.3138 0.3158 0.1676 0.062 Uiso 1 1 calc R . .
C54 C 0.1958(4) 0.3139(4) 0.1492(2) 0.0467(15) Uani 1 1 d . . .
H54 H 0.1885 0.3717 0.1381 0.056 Uiso 1 1 calc R . .
C55 C 0.1306(3) 0.2640(3) 0.1482(2) 0.0384(13) Uani 1 1 d . . .
C56 C 0.0462(3) 0.3017(4) 0.1252(2) 0.0516(16) Uani 1 1 d . . .
H56 H 0.0089 0.2592 0.1319 0.062 Uiso 1 1 calc R . .
C57 C 0.0257(4) 0.3152(4) 0.0616(3) 0.073(2) Uani 1 1 d . . .
H57A H 0.0318 0.2612 0.0440 0.109 Uiso 1 1 calc R . .
H57B H 0.0607 0.3579 0.0541 0.109 Uiso 1 1 calc R . .
H57C H -0.0282 0.3348 0.0467 0.109 Uiso 1 1 calc R . .
C58 C 0.0357(4) 0.3859(4) 0.1527(2) 0.0579(17) Uani 1 1 d . . .
H58A H -0.0180 0.4058 0.1369 0.087 Uiso 1 1 calc R . .
H58B H 0.0715 0.4286 0.1464 0.087 Uiso 1 1 calc R . .
H58C H 0.0468 0.3769 0.1925 0.087 Uiso 1 1 calc R . .
C59 C 0.1836(3) 0.0244(4) 0.3456(2) 0.0486(15) Uani 1 1 d . . .
H59A H 0.1538 -0.0142 0.3616 0.073 Uiso 1 1 calc R . .
H59B H 0.2330 0.0385 0.3735 0.073 Uiso 1 1 calc R . .
H59C H 0.1939 -0.0032 0.3141 0.073 Uiso 1 1 calc R . .
C60 C 0.1367(3) 0.1064(3) 0.32634(18) 0.0347(12) Uani 1 1 d . . .
C61 C 0.0626(3) 0.1223(4) 0.3374(2) 0.0417(14) Uani 1 1 d . . .
H61 H 0.0464 0.0849 0.3609 0.050 Uiso 1 1 calc R . .
C62 C 0.0138(3) 0.1943(4) 0.3128(2) 0.0423(14) Uani 1 1 d . . .
H62 H -0.0368 0.1995 0.3163 0.051 Uiso 1 1 calc R . .
C63 C 0.0424(3) 0.2579(4) 0.2831(2) 0.0420(14) Uani 1 1 d . . .
H63 H 0.0089 0.3017 0.2637 0.050 Uiso 1 1 calc R . .
C64 C 0.1237(3) 0.2544(3) 0.28314(19) 0.0370(12) Uani 1 1 d . . .
H64 H 0.1473 0.3018 0.2715 0.044 Uiso 1 1 calc R . .
C65 C 0.1674(3) 0.1756(3) 0.30165(19) 0.0364(12) Uani 1 1 d . . .
H65 H 0.2175 0.1697 0.2973 0.044 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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 V1 N2 87.78(17) . . ?
N1 V1 C64 121.46(18) . . ?
N2 V1 C64 124.11(18) . . ?
N1 V1 C61 127.76(18) . . ?
N2 V1 C61 121.1(2) . . ?
C64 V1 C61 79.72(19) . . ?
N1 V1 C62 163.72(19) . . ?
N2 V1 C62 97.98(19) . . ?
C64 V1 C62 67.43(19) . . ?
C61 V1 C62 36.93(19) . . ?
N1 V1 C63 157.42(19) . . ?
N2 V1 C63 99.96(18) . . ?
C64 V1 C63 37.56(19) . . ?
C61 V1 C63 65.71(19) . . ?
C62 V1 C63 36.23(19) . . ?
N1 V1 C65 102.27(17) . . ?
N2 V1 C65 161.22(18) . . ?
C64 V1 C65 37.18(18) . . ?
C61 V1 C65 64.77(19) . . ?
C62 V1 C65 76.76(19) . . ?
C63 V1 C65 65.06(19) . . ?
N1 V1 C60 105.35(16) . . ?
N2 V1 C60 156.49(18) . . ?
C64 V1 C60 65.56(18) . . ?
C61 V1 C60 35.81(18) . . ?
C62 V1 C60 64.43(19) . . ?
C63 V1 C60 75.41(18) . . ?
C65 V1 C60 34.86(17) . . ?
N3 V2 N4 88.98(16) . . ?
N3 V2 C63 121.8(2) . . ?
N4 V2 C63 122.81(19) . . ?
N3 V2 C60 122.76(18) . . ?
N4 V2 C60 122.89(17) . . ?
C63 V2 C60 82.07(18) . . ?
N3 V2 C62 98.70(19) . . ?
N4 V2 C62 159.21(18) . . ?
C63 V2 C62 37.45(19) . . ?
C60 V2 C62 68.54(19) . . ?
N3 V2 C65 159.39(18) . . ?
N4 V2 C65 100.54(17) . . ?
C63 V2 C65 67.94(19) . . ?
C60 V2 C65 37.16(18) . . ?
C62 V2 C65 78.76(19) . . ?
N3 V2 C61 100.74(18) . . ?
N4 V2 C61 159.80(18) . . ?
C63 V2 C61 66.6(2) . . ?
C60 V2 C61 37.31(18) . . ?
C62 V2 C61 36.73(19) . . ?
C65 V2 C61 64.95(19) . . ?
N3 V2 C64 158.62(19) . . ?
N4 V2 C64 101.11(17) . . ?
C63 V2 C64 37.30(19) . . ?
C60 V2 C64 67.02(18) . . ?
C62 V2 C64 65.80(19) . . ?
C65 V2 C64 36.69(18) . . ?
C61 V2 C64 75.98(18) . . ?
C14 N1 C1 116.6(4) . . ?
C14 N1 V1 126.9(4) . . ?
C1 N1 V1 116.2(3) . . ?
C16 N2 C18 116.3(5) . . ?
C16 N2 V1 127.9(4) . . ?
C18 N2 V1 115.5(3) . . ?
C43 N3 C30 114.9(4) . . ?
C43 N3 V2 126.9(4) . . ?
C30 N3 V2 118.0(3) . . ?
C45 N4 C47 116.5(4) . . ?
C45 N4 V2 127.9(4) . . ?
C47 N4 V2 115.4(3) . . ?
C2 C1 C9 121.1(5) . . ?
C2 C1 N1 120.6(5) . . ?
C9 C1 N1 118.3(5) . . ?
C6 C2 C1 118.7(5) . . ?
C6 C2 C3 119.9(5) . . ?
C1 C2 C3 121.3(5) . . ?
C2 C3 C5 115.6(6) . . ?
C2 C3 C4 112.5(5) . . ?
C5 C3 C4 106.6(6) . . ?
C2 C3 H3 107.2 . . ?
C5 C3 H3 107.2 . . ?
C4 C3 H3 107.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 119.9(6) . . ?
C7 C6 H6 120.0 . . ?
C2 C6 H6 120.0 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C1 117.5(6) . . ?
C8 C9 C10 120.5(6) . . ?
C1 C9 C10 122.0(5) . . ?
C12 C10 C11 109.9(6) . . ?
C12 C10 C9 111.8(5) . . ?
C11 C10 C9 111.3(6) . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 124.1(5) . . ?
N1 C14 C13 120.7(5) . . ?
C15 C14 C13 115.2(5) . . ?
C16 C15 C14 128.3(5) . . ?
C16 C15 H15 115.9 . . ?
C14 C15 H15 115.9 . . ?
N2 C16 C15 123.5(5) . . ?
N2 C16 C17 122.0(5) . . ?
C15 C16 C17 114.4(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 C19 121.5(6) . . ?
C26 C18 N2 120.8(5) . . ?
C19 C18 N2 117.7(5) . . ?
C23 C19 C18 118.8(6) . . ?
C23 C19 C20 119.2(6) . . ?
C18 C19 C20 122.0(6) . . ?
C22 C20 C21 111.6(6) . . ?
C22 C20 C19 113.5(6) . . ?
C21 C20 C19 111.2(6) . . ?
C22 C20 H20 106.7 . . ?
C21 C20 H20 106.7 . . ?
C19 C20 H20 106.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C19 C23 H23 119.3 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 122.0(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C18 C26 C25 117.0(6) . . ?
C18 C26 C27 124.1(5) . . ?
C25 C26 C27 118.9(6) . . ?
C29A C27 C26 130.4(16) . . ?
C29A C27 C28 102.6(11) . . ?
C26 C27 C28 112.9(7) . . ?
C29A C27 C29 25.7(12) . . ?
C26 C27 C29 107.7(8) . . ?
C28 C27 C29 107.2(6) . . ?
C29A C27 H27 102.4 . . ?
C26 C27 H27 102.4 . . ?
C28 C27 H27 102.4 . . ?
C29 C27 H27 124.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C29 H29D 109.5 . . ?
C27 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C27 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C31 C30 C38 120.4(6) . . ?
C31 C30 N3 119.8(5) . . ?
C38 C30 N3 119.7(5) . . ?
C35 C31 C30 118.1(6) . . ?
C35 C31 C32 119.2(6) . . ?
C30 C31 C32 122.7(6) . . ?
C33 C32 C34 108.1(6) . . ?
C33 C32 C31 112.4(6) . . ?
C34 C32 C31 112.3(5) . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C31 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C31 C35 H35 119.4 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 121.9(7) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C30 117.8(6) . . ?
C37 C38 C39 121.0(6) . . ?
C30 C38 C39 121.2(5) . . ?
C41 C39 C38 113.0(6) . . ?
C41 C39 C40 107.3(6) . . ?
C38 C39 C40 112.7(6) . . ?
C41 C39 H39 107.9 . . ?
C38 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 123.6(5) . . ?
N3 C43 C42 120.7(5) . . ?
C44 C43 C42 115.6(5) . . ?
C43 C44 C45 128.9(5) . . ?
C43 C44 H44 115.5 . . ?
C45 C44 H44 115.5 . . ?
N4 C45 C44 123.4(5) . . ?
N4 C45 C46 122.3(5) . . ?
C44 C45 C46 114.3(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C55 120.3(5) . . ?
C48 C47 N4 119.9(5) . . ?
C55 C47 N4 119.7(5) . . ?
C52 C48 C47 118.4(5) . . ?
C52 C48 C49 118.4(5) . . ?
C47 C48 C49 123.1(5) . . ?
C48 C49 C50 114.4(5) . . ?
C48 C49 C51 111.2(5) . . ?
C50 C49 C51 107.3(5) . . ?
C48 C49 H49 107.9 . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C48 121.2(5) . . ?
C53 C52 H52 119.4 . . ?
C48 C52 H52 119.4 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 121.5(5) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C47 118.4(5) . . ?
C54 C55 C56 120.5(5) . . ?
C47 C55 C56 121.0(5) . . ?
C58 C56 C57 109.6(5) . . ?
C58 C56 C55 113.3(5) . . ?
C57 C56 C55 109.3(5) . . ?
C58 C56 H56 108.2 . . ?
C57 C56 H56 108.2 . . ?
C55 C56 H56 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 116.6(5) . . ?
C65 C60 C59 121.4(5) . . ?
C61 C60 C59 121.7(5) . . ?
C65 C60 V2 72.6(3) . . ?
C61 C60 V2 74.3(3) . . ?
C59 C60 V2 128.2(3) . . ?
C65 C60 V1 68.2(3) . . ?
C61 C60 V1 65.2(3) . . ?
C59 C60 V1 133.3(3) . . ?
V2 C60 V1 98.48(19) . . ?
C62 C61 C60 121.1(5) . . ?
C62 C61 V1 72.2(3) . . ?
C60 C61 V1 79.0(3) . . ?
C62 C61 V2 68.9(3) . . ?
C60 C61 V2 68.3(3) . . ?
V1 C61 V2 101.6(2) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
V1 C61 H61 120.5 . . ?
V2 C61 H61 137.9 . . ?
C63 C62 C61 119.9(5) . . ?
C63 C62 V2 69.4(3) . . ?
C61 C62 V2 74.3(3) . . ?
C63 C62 V1 72.9(3) . . ?
C61 C62 V1 70.9(3) . . ?
V2 C62 V1 103.3(2) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
V2 C62 H62 128.4 . . ?
V1 C62 H62 128.3 . . ?
C62 C63 C64 119.6(5) . . ?
C62 C63 V2 73.2(3) . . ?
C64 C63 V2 76.7(3) . . ?
C62 C63 V1 70.8(3) . . ?
C64 C63 V1 67.5(3) . . ?
V2 C63 V1 104.0(2) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
V2 C63 H63 121.0 . . ?
V1 C63 H63 134.9 . . ?
C65 C64 C63 118.1(5) . . ?
C65 C64 V1 76.0(3) . . ?
C63 C64 V1 74.9(3) . . ?
C65 C64 V2 68.9(3) . . ?
C63 C64 V2 66.0(3) . . ?
V1 C64 V2 102.6(2) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
V1 C64 H64 119.2 . . ?
V2 C64 H64 138.2 . . ?
C60 C65 C64 122.2(5) . . ?
C60 C65 V2 70.2(3) . . ?
C64 C65 V2 74.4(3) . . ?
C60 C65 V1 77.0(3) . . ?
C64 C65 V1 66.8(3) . . ?
V2 C65 V1 101.0(2) . . ?
C60 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
V2 C65 H65 129.0 . . ?
V1 C65 H65 129.9 . . ?
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
V1 N1 2.064(4) . ?
V1 N2 2.081(4) . ?
V1 C64 2.183(5) . ?
V1 C61 2.238(5) . ?
V1 C62 2.254(5) . ?
V1 C63 2.281(5) . ?
V1 C65 2.305(5) . ?
V1 C60 2.419(5) . ?
V2 N3 2.057(4) . ?
V2 N4 2.068(4) . ?
V2 C63 2.170(5) . ?
V2 C60 2.211(4) . ?
V2 C62 2.220(5) . ?
V2 C65 2.242(5) . ?
V2 C61 2.291(5) . ?
V2 C64 2.313(5) . ?
N1 C14 1.348(7) . ?
N1 C1 1.437(6) . ?
N2 C16 1.330(7) . ?
N2 C18 1.459(7) . ?
N3 C43 1.348(6) . ?
N3 C30 1.445(7) . ?
N4 C45 1.318(6) . ?
N4 C47 1.466(6) . ?
C1 C2 1.401(7) . ?
C1 C9 1.410(8) . ?
C2 C6 1.390(8) . ?
C2 C3 1.510(8) . ?
C3 C5 1.513(9) . ?
C3 C4 1.513(10) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.377(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.356(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.534(9) . ?
C10 C12 1.525(9) . ?
C10 C11 1.529(9) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.517(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.388(8) . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.516(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C26 1.392(8) . ?
C18 C19 1.407(8) . ?
C19 C23 1.375(9) . ?
C19 C20 1.553(9) . ?
C20 C22 1.508(10) . ?
C20 C21 1.525(10) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.374(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.403(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.503(9) . ?
C27 C29A 1.28(2) . ?
C27 C28 1.538(12) . ?
C27 C29 1.632(16) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 C31 1.411(8) . ?
C30 C38 1.419(8) . ?
C31 C35 1.385(8) . ?
C31 C32 1.533(9) . ?
C32 C33 1.515(9) . ?
C32 C34 1.526(10) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.367(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.524(9) . ?
C39 C41 1.521(10) . ?
C39 C40 1.539(9) . ?
C39 H39 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.530(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.390(7) . ?
C44 C45 1.397(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.537(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.409(7) . ?
C47 C55 1.409(7) . ?
C48 C52 1.381(7) . ?
C48 C49 1.526(8) . ?
C49 C50 1.528(9) . ?
C49 C51 1.540(9) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.376(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.362(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.540(8) . ?
C56 C58 1.504(8) . ?
C56 C57 1.531(8) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.505(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C65 1.419(7) . ?
C60 C61 1.442(7) . ?
C61 C62 1.423(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.410(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.440(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.435(7) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
