#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:19:07 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304754 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720472.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_7720472
loop_
_publ_author_name
'Gong, Yi'
'Shibata, Kaname'
'Michiue, Kenji'
'Gbertyo, Joseph'
'Rais, Zaid'
'Elsegood, Mark R. J.'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 Phenoxybis(imine) complexes of vanadium: structure, ethylene
 polymerization, and ring opening polymerization of ε-caprolactone.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1866
_journal_page_last               1881
_journal_paper_doi               10.1039/d5dt02846a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C46 H30 F12 N4 O3 V, C2 H3 N'
_chemical_formula_sum            'C48 H33 F12 N5 O3 V'
_chemical_formula_weight         1006.73
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.4728(9)
_cell_angle_beta                 99.0009(8)
_cell_angle_gamma                106.4579(10)
_cell_formula_units_Z            4
_cell_length_a                   12.19953(12)
_cell_length_b                   14.8420(2)
_cell_length_c                   26.2894(2)
_cell_measurement_reflns_used    69634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.57
_cell_measurement_theta_min      3.12
_cell_volume                     4481.12(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF diffractometer with HF Varimax confocal mirrors, 
an UG2 goniometer and HyPix Arc-100 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            142364
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.839
_diffrn_reflns_theta_min         1.712
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         17015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0949P)²+9.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15992
_reflns_number_total             17015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02846a2.cif
_cod_data_source_block           11
_cod_database_code               7720472
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.90096(5) 0.62188(4) 0.54338(2) 0.02162(15) Uani 1 1 d . . . . .
O1 O 0.9659(2) 0.72309(17) 0.50482(9) 0.0258(5) Uani 1 1 d . . . . .
O2 O 0.8803(2) 0.62121(18) 0.61412(9) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.8567(2) 0.51977(18) 0.51121(10) 0.0286(5) Uani 1 1 d . . . . .
N1 N 1.0732(2) 0.6201(2) 0.56980(11) 0.0227(6) Uani 1 1 d . . . . .
N3 N 0.7432(2) 0.6551(2) 0.52701(11) 0.0235(6) Uani 1 1 d . . . . .
C1 C 1.0688(3) 0.7578(2) 0.49259(13) 0.0225(7) Uani 1 1 d . . . . .
C2 C 1.1664(3) 0.7269(2) 0.51191(13) 0.0229(7) Uani 1 1 d . . . . .
C3 C 1.2746(3) 0.7666(3) 0.49820(13) 0.0257(7) Uani 1 1 d . . . . .
H3 H 1.338097 0.744791 0.511785 0.031 Uiso 1 1 calc R U . . .
C4 C 1.2918(3) 0.8372(3) 0.46513(14) 0.0274(7) Uani 1 1 d . . . . .
C5 C 1.1963(3) 0.8667(3) 0.44624(13) 0.0257(7) Uani 1 1 d . . . . .
H5 H 1.206048 0.915029 0.423744 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0874(3) 0.8290(2) 0.45871(12) 0.0226(7) Uani 1 1 d . . . . .
C7 C 1.1608(3) 0.6577(2) 0.54867(13) 0.0233(7) Uani 1 1 d . . . . .
H7 H 1.228406 0.638329 0.558048 0.028 Uiso 1 1 calc R U . . .
C8 C 1.4089(3) 0.8810(3) 0.45108(16) 0.0350(8) Uani 1 1 d . . . . .
H8A H 1.448658 0.940048 0.473605 0.053 Uiso 1 1 calc R U . . .
H8B H 1.398612 0.894319 0.414868 0.053 Uiso 1 1 calc R U . . .
H8C H 1.455537 0.837142 0.455612 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9905(3) 0.8647(2) 0.43803(13) 0.0238(7) Uani 1 1 d . . . . .
H9 H 0.923183 0.851367 0.453538 0.029 Uiso 1 1 calc R U . . .
N2 N 0.9954(3) 0.9134(2) 0.39963(11) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.9022(3) 0.9508(3) 0.38532(14) 0.0266(7) Uani 1 1 d . . . . .
C11 C 0.8372(3) 0.9286(3) 0.33454(14) 0.0272(7) Uani 1 1 d . . . . .
C12 C 0.7448(3) 0.9645(3) 0.32103(15) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.698916 0.947346 0.287255 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7184(3) 1.0248(3) 0.35584(15) 0.0326(8) Uani 1 1 d . . . . .
H13 H 0.654818 1.048982 0.346105 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7849(4) 1.0499(3) 0.40503(16) 0.0338(8) Uani 1 1 d . . . . .
H14 H 0.768425 1.092852 0.428838 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8758(3) 1.0122(3) 0.41972(14) 0.0309(8) Uani 1 1 d . . . . .
H15 H 0.920216 1.028886 0.453789 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8661(4) 0.8663(3) 0.29587(14) 0.0326(8) Uani 1 1 d . . . . .
F1 F 0.8660(3) 0.78159(17) 0.31163(10) 0.0480(6) Uani 1 1 d . . . . .
F2 F 0.7924(2) 0.8480(2) 0.25036(9) 0.0472(6) Uani 1 1 d . . . . .
F3 F 0.9723(2) 0.90359(19) 0.28396(9) 0.0437(6) Uani 1 1 d . . . . .
C17 C 1.0920(3) 0.5570(2) 0.60806(13) 0.0235(7) Uani 1 1 d . . . . .
C18 C 1.1661(3) 0.5915(2) 0.65600(13) 0.0241(7) Uani 1 1 d . . . . .
C19 C 1.1823(3) 0.5270(3) 0.69089(13) 0.0263(7) Uani 1 1 d . . . . .
H19 H 1.231434 0.549434 0.723657 0.032 Uiso 1 1 calc R U . . .
C20 C 1.1283(3) 0.4316(3) 0.67855(14) 0.0285(7) Uani 1 1 d . . . . .
H20 H 1.141618 0.388597 0.702405 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0539(3) 0.3980(3) 0.63099(14) 0.0292(8) Uani 1 1 d . . . . .
H21 H 1.016289 0.332181 0.622354 0.035 Uiso 1 1 calc R U . . .
C22 C 1.0355(3) 0.4617(3) 0.59636(14) 0.0268(7) Uani 1 1 d . . . . .
H22 H 0.983421 0.439244 0.564324 0.032 Uiso 1 1 calc R U . . .
C23 C 1.2246(3) 0.6945(3) 0.67143(14) 0.0295(8) Uani 1 1 d . . . . .
F4 F 1.1509(2) 0.74680(16) 0.66483(10) 0.0419(6) Uani 1 1 d . . . . .
F5 F 1.3100(2) 0.73213(17) 0.64531(9) 0.0402(5) Uani 1 1 d . . . . .
F6 F 1.2757(2) 0.71274(16) 0.72153(8) 0.0384(5) Uani 1 1 d . . . . .
C24 C 0.7898(3) 0.6164(2) 0.63651(13) 0.0240(7) Uani 1 1 d . . . . .
C25 C 0.6821(3) 0.6221(2) 0.60955(13) 0.0241(7) Uani 1 1 d . . . . .
C26 C 0.5875(3) 0.6134(3) 0.63572(14) 0.0278(7) Uani 1 1 d . . . . .
H26 H 0.515597 0.616122 0.616946 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5961(3) 0.6011(2) 0.68754(14) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.7028(3) 0.5959(2) 0.71387(14) 0.0264(7) Uani 1 1 d . . . . .
H28 H 0.710645 0.587890 0.749698 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7977(3) 0.6021(2) 0.68952(13) 0.0247(7) Uani 1 1 d . . . . .
C30 C 0.6654(3) 0.6408(2) 0.55655(13) 0.0253(7) Uani 1 1 d . . . . .
H30 H 0.590253 0.642927 0.541568 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4969(3) 0.5948(3) 0.71588(16) 0.0337(8) Uani 1 1 d . . . . .
H31A H 0.432262 0.606452 0.692802 0.051 Uiso 1 1 calc R U . . .
H31B H 0.522392 0.642285 0.746253 0.051 Uiso 1 1 calc R U . . .
H31C H 0.471385 0.531624 0.727095 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9062(3) 0.5915(2) 0.71844(13) 0.0262(7) Uani 1 1 d . . . . .
H32 H 0.976667 0.614932 0.705886 0.031 Uiso 1 1 calc R U . . .
N4 N 0.9071(3) 0.5518(2) 0.75983(11) 0.0290(6) Uani 1 1 d . . . . .
C33 C 1.0154(3) 0.5472(3) 0.78549(13) 0.0275(7) Uani 1 1 d . . . . .
C34 C 1.0310(4) 0.4589(3) 0.79500(14) 0.0309(8) Uani 1 1 d . . . . .
C35 C 1.1394(4) 0.4551(3) 0.81946(14) 0.0341(8) Uani 1 1 d . . . . .
H35 H 1.150885 0.395440 0.824863 0.041 Uiso 1 1 calc R U . . .
C36 C 1.2300(4) 0.5363(3) 0.83590(14) 0.0343(8) Uani 1 1 d . . . . .
H36 H 1.303095 0.532592 0.852744 0.041 Uiso 1 1 calc R U . . .
C37 C 1.2143(4) 0.6237(3) 0.82783(15) 0.0362(9) Uani 1 1 d . . . . .
H37 H 1.276390 0.679960 0.839391 0.043 Uiso 1 1 calc R U . . .
C38 C 1.1072(3) 0.6284(3) 0.80270(14) 0.0313(8) Uani 1 1 d . . . . .
H38 H 1.096747 0.688369 0.797239 0.038 Uiso 1 1 calc R U . . .
C39 C 0.9341(4) 0.3713(3) 0.77755(17) 0.0377(9) Uani 1 1 d . . . . .
F7 F 0.8892(2) 0.36237(18) 0.72657(10) 0.0483(6) Uani 1 1 d . . . . .
F8 F 0.8452(2) 0.36352(19) 0.80254(11) 0.0503(6) Uani 1 1 d . . . . .
F9 F 0.9668(3) 0.29277(18) 0.78490(13) 0.0599(8) Uani 1 1 d . . . . .
C40 C 0.7075(3) 0.6797(3) 0.47643(13) 0.0242(7) Uani 1 1 d . . . . .
C41 C 0.6904(3) 0.7680(3) 0.46937(13) 0.0252(7) Uani 1 1 d . . . . .
C42 C 0.6546(3) 0.7886(3) 0.41925(14) 0.0282(7) Uani 1 1 d . . . . .
H42 H 0.642885 0.848243 0.414138 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6364(3) 0.7223(3) 0.37749(14) 0.0324(8) Uani 1 1 d . . . . .
H43 H 0.611110 0.736357 0.343654 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6544(3) 0.6356(3) 0.38414(14) 0.0323(8) Uani 1 1 d . . . . .
H44 H 0.641426 0.590333 0.355021 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6916(3) 0.6149(3) 0.43382(14) 0.0310(8) Uani 1 1 d . . . . .
H45 H 0.706114 0.556029 0.438383 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7118(3) 0.8416(3) 0.51421(14) 0.0288(7) Uani 1 1 d . . . . .
F10 F 0.6312(2) 0.82014(17) 0.54494(9) 0.0377(5) Uani 1 1 d . . . . .
F11 F 0.8151(2) 0.85609(17) 0.54510(9) 0.0400(5) Uani 1 1 d . . . . .
F12 F 0.7094(2) 0.92586(15) 0.49895(9) 0.0371(5) Uani 1 1 d . . . . .
V2 V 0.60087(5) 0.87602(4) 0.95979(2) 0.02202(15) Uani 1 1 d . . . . .
O4 O 0.5352(2) 0.88191(18) 0.88911(9) 0.0258(5) Uani 1 1 d . . . . .
O5 O 0.6231(2) 0.77205(17) 0.99541(9) 0.0261(5) Uani 1 1 d . . . . .
O6 O 0.6443(2) 0.97493(18) 0.99534(10) 0.0294(5) Uani 1 1 d . . . . .
N5 N 0.4287(2) 0.8358(2) 0.97413(11) 0.0232(6) Uani 1 1 d . . . . .
N7 N 0.7583(3) 0.8848(2) 0.93412(11) 0.0246(6) Uani 1 1 d . . . . .
C47 C 0.4325(3) 0.8835(2) 0.86599(13) 0.0223(7) Uani 1 1 d . . . . .
C48 C 0.3354(3) 0.8701(2) 0.89150(13) 0.0229(7) Uani 1 1 d . . . . .
C49 C 0.2280(3) 0.8722(2) 0.86486(14) 0.0273(7) Uani 1 1 d . . . . .
H49 H 0.164610 0.863131 0.882856 0.033 Uiso 1 1 calc R U . . .
C50 C 0.2105(3) 0.8871(2) 0.81314(14) 0.0264(7) Uani 1 1 d . . . . .
C51 C 0.3060(3) 0.8999(2) 0.78837(13) 0.0249(7) Uani 1 1 d . . . . .
H51 H 0.296152 0.909676 0.752763 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4144(3) 0.8992(2) 0.81322(13) 0.0241(7) Uani 1 1 d . . . . .
C53 C 0.3406(3) 0.8484(2) 0.94464(13) 0.0235(7) Uani 1 1 d . . . . .
H53 H 0.272668 0.842960 0.959119 0.028 Uiso 1 1 calc R U . . .
C54 C 0.0938(3) 0.8876(3) 0.78415(15) 0.0330(8) Uani 1 1 d . . . . .
H54A H 0.058547 0.828783 0.760942 0.050 Uiso 1 1 calc R U . . .
H54B H 0.104015 0.941563 0.763759 0.050 Uiso 1 1 calc R U . . .
H54C H 0.043078 0.892828 0.808922 0.050 Uiso 1 1 calc R U . . .
C55 C 0.5111(3) 0.9116(2) 0.78445(13) 0.0256(7) Uani 1 1 d . . . . .
H55 H 0.578143 0.894868 0.798671 0.031 Uiso 1 1 calc R U . . .
N6 N 0.5062(3) 0.9444(2) 0.74095(12) 0.0294(7) Uani 1 1 d . . . . .
C56 C 0.5992(3) 0.9475(3) 0.71464(13) 0.0286(7) Uani 1 1 d . . . . .
C57 C 0.6638(3) 1.0337(3) 0.70033(13) 0.0292(8) Uani 1 1 d . . . . .
C58 C 0.7568(3) 1.0368(3) 0.67576(14) 0.0342(8) Uani 1 1 d . . . . .
H58 H 0.802283 1.095603 0.667582 0.041 Uiso 1 1 calc R U . . .
C59 C 0.7843(4) 0.9547(3) 0.66290(15) 0.0373(9) Uani 1 1 d . . . . .
H59 H 0.848504 0.957277 0.646126 0.045 Uiso 1 1 calc R U . . .
C60 C 0.7178(4) 0.8695(3) 0.67469(15) 0.0370(9) Uani 1 1 d . . . . .
H60 H 0.734668 0.812883 0.664967 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6262(3) 0.8658(3) 0.70065(14) 0.0323(8) Uani 1 1 d . . . . .
H61 H 0.581580 0.806732 0.708941 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6339(4) 1.1225(3) 0.71249(15) 0.0345(8) Uani 1 1 d . . . . .
F13 F 0.5275(2) 1.12008(18) 0.68839(10) 0.0463(6) Uani 1 1 d . . . . .
F14 F 0.7068(2) 1.19829(17) 0.69838(11) 0.0492(6) Uani 1 1 d . . . . .
F15 F 0.6362(3) 1.14211(18) 0.76345(9) 0.0499(7) Uani 1 1 d . . . . .
C63 C 0.4101(3) 0.8097(2) 1.02476(13) 0.0236(7) Uani 1 1 d . . . . .
C64 C 0.3384(3) 0.7204(2) 1.03152(13) 0.0248(7) Uani 1 1 d . . . . .
C65 C 0.3211(3) 0.6994(3) 1.08099(14) 0.0263(7) Uani 1 1 d . . . . .
H65 H 0.273380 0.638813 1.085708 0.032 Uiso 1 1 calc R U . . .
C66 C 0.3726(3) 0.7660(3) 1.12338(14) 0.0294(8) Uani 1 1 d . . . . .
H66 H 0.358811 0.751608 1.156971 0.035 Uiso 1 1 calc R U . . .
C67 C 0.4448(3) 0.8542(3) 1.11678(14) 0.0294(8) Uani 1 1 d . . . . .
H67 H 0.480938 0.899784 1.145947 0.035 Uiso 1 1 calc R U . . .
C68 C 0.4639(3) 0.8755(3) 1.06750(14) 0.0273(7) Uani 1 1 d . . . . .
H68 H 0.513932 0.935367 1.063133 0.033 Uiso 1 1 calc R U . . .
C69 C 0.2822(3) 0.6457(3) 0.98651(14) 0.0288(7) Uani 1 1 d . . . . .
F16 F 0.3575(2) 0.63276(17) 0.95670(9) 0.0399(5) Uani 1 1 d . . . . .
F17 F 0.1966(2) 0.66517(16) 0.95446(8) 0.0375(5) Uani 1 1 d . . . . .
F18 F 0.2335(2) 0.56154(16) 1.00162(9) 0.0383(5) Uani 1 1 d . . . . .
C70 C 0.7145(3) 0.7423(2) 1.00894(13) 0.0244(7) Uani 1 1 d . . . . .
C71 C 0.8218(3) 0.7801(3) 0.99238(13) 0.0250(7) Uani 1 1 d . . . . .
C72 C 0.9170(3) 0.7470(3) 1.00913(14) 0.0284(7) Uani 1 1 d . . . . .
H72 H 0.988806 0.774829 0.998505 0.034 Uiso 1 1 calc R U . . .
C73 C 0.9090(3) 0.6747(3) 1.04077(14) 0.0282(7) Uani 1 1 d . . . . .
C74 C 0.8034(3) 0.6380(3) 1.05700(13) 0.0264(7) Uani 1 1 d . . . . .
H74 H 0.796251 0.588768 1.078838 0.032 Uiso 1 1 calc R U . . .
C75 C 0.7075(3) 0.6707(2) 1.04250(13) 0.0240(7) Uani 1 1 d . . . . .
C76 C 0.8373(3) 0.8499(3) 0.95654(14) 0.0264(7) Uani 1 1 d . . . . .
H76 H 0.912838 0.872895 0.948417 0.032 Uiso 1 1 calc R U . . .
C77 C 1.0086(4) 0.6357(3) 1.05632(17) 0.0385(9) Uani 1 1 d . . . . .
H77A H 0.992297 0.573225 1.037217 0.058 Uiso 1 1 calc R U . . .
H77B H 1.018795 0.630223 1.093608 0.058 Uiso 1 1 calc R U . . .
H77C H 1.079797 0.678306 1.048303 0.058 Uiso 1 1 calc R U . . .
C78 C 0.5993(3) 0.6312(2) 1.06176(13) 0.0243(7) Uani 1 1 d . . . . .
H78 H 0.528647 0.637273 1.043449 0.029 Uiso 1 1 calc R U . . .
N8 N 0.5981(3) 0.5889(2) 1.10262(11) 0.0284(6) Uani 1 1 d . . . . .
C79 C 0.4883(3) 0.5494(3) 1.11650(13) 0.0266(7) Uani 1 1 d . . . . .
C80 C 0.4692(3) 0.5783(3) 1.16521(14) 0.0303(8) Uani 1 1 d . . . . .
C81 C 0.3602(4) 0.5404(3) 1.17864(15) 0.0332(8) Uani 1 1 d . . . . .
H81 H 0.345664 0.561358 1.211098 0.040 Uiso 1 1 calc R U . . .
C82 C 0.2741(4) 0.4732(3) 1.14513(15) 0.0344(8) Uani 1 1 d . . . . .
H82 H 0.200526 0.447716 1.154691 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2935(4) 0.4421(3) 1.09761(15) 0.0347(8) Uani 1 1 d . . . . .
H83 H 0.233838 0.395009 1.074798 0.042 Uiso 1 1 calc R U . . .
C84 C 0.4009(4) 0.4805(3) 1.08348(14) 0.0319(8) Uani 1 1 d . . . . .
H84 H 0.414585 0.459223 1.050903 0.038 Uiso 1 1 calc R U . . .
C85 C 0.5625(4) 0.6500(3) 1.20189(15) 0.0361(9) Uani 1 1 d . . . . .
F19 F 0.5256(2) 0.6761(2) 1.24439(10) 0.0549(7) Uani 1 1 d . . . . .
F20 F 0.6531(2) 0.61917(19) 1.21943(10) 0.0462(6) Uani 1 1 d . . . . .
F21 F 0.6065(2) 0.73047(17) 1.18123(9) 0.0436(6) Uani 1 1 d . . . . .
C86 C 0.7930(3) 0.9469(2) 0.89606(13) 0.0247(7) Uani 1 1 d . . . . .
C87 C 0.8109(3) 0.9126(3) 0.84800(14) 0.0266(7) Uani 1 1 d . . . . .
C88 C 0.8463(3) 0.9762(3) 0.81241(14) 0.0289(7) Uani 1 1 d . . . . .
H88 H 0.858390 0.953473 0.779814 0.035 Uiso 1 1 calc R U . . .
C89 C 0.8637(3) 1.0713(3) 0.82423(15) 0.0315(8) Uani 1 1 d . . . . .
H89 H 0.888911 1.113973 0.799962 0.038 Uiso 1 1 calc R U . . .
C90 C 0.8447(3) 1.1055(3) 0.87139(16) 0.0336(8) Uani 1 1 d . . . . .
H90 H 0.856561 1.171201 0.879316 0.040 Uiso 1 1 calc R U . . .
C91 C 0.8082(3) 1.0431(3) 0.90691(15) 0.0308(8) Uani 1 1 d . . . . .
H91 H 0.793589 1.066272 0.938863 0.037 Uiso 1 1 calc R U . . .
C92 C 0.7895(3) 0.8095(3) 0.83351(14) 0.0304(8) Uani 1 1 d . . . . .
F22 F 0.7935(2) 0.78933(16) 0.78363(8) 0.0391(5) Uani 1 1 d . . . . .
F23 F 0.6865(2) 0.75651(16) 0.84158(10) 0.0409(5) Uani 1 1 d . . . . .
F24 F 0.8698(2) 0.77464(17) 0.86039(9) 0.0392(5) Uani 1 1 d . . . . .
N9 N 0.4136(3) 0.6027(3) 0.47198(17) 0.0489(9) Uani 1 1 d . . . . .
C93 C 0.3656(4) 0.6114(3) 0.4329(2) 0.0427(10) Uani 1 1 d . . . . .
C94 C 0.3038(5) 0.6237(4) 0.3828(2) 0.0582(14) Uani 1 1 d . . . . .
H94A H 0.219931 0.596875 0.381174 0.087 Uiso 1 1 calc R U . . .
H94B H 0.328121 0.591251 0.355022 0.087 Uiso 1 1 calc R U . . .
H94C H 0.321865 0.691211 0.378684 0.087 Uiso 1 1 calc R U . . .
N10 N 1.0875(3) 0.9948(3) 0.93229(16) 0.0493(9) Uani 1 1 d . . . . .
C95 C 1.1360(4) 1.0479(3) 0.90811(17) 0.0407(10) Uani 1 1 d . . . . .
C96 C 1.1994(6) 1.1149(4) 0.8773(2) 0.0615(15) Uani 1 1 d . . . . .
H96A H 1.282815 1.131834 0.891298 0.092 Uiso 1 1 calc R U . . .
H96B H 1.173917 1.171810 0.878505 0.092 Uiso 1 1 calc R U . . .
H96C H 1.184373 1.086283 0.841375 0.092 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
O3 V1 O2 113.89(12) . . ?
O3 V1 O1 114.65(12) . . ?
O2 V1 O1 131.46(11) . . ?
O3 V1 N3 96.82(12) . . ?
O2 V1 N3 87.21(11) . . ?
O1 V1 N3 87.47(11) . . ?
O3 V1 N1 96.56(12) . . ?
O2 V1 N1 87.37(11) . . ?
O1 V1 N1 86.97(11) . . ?
N3 V1 N1 166.61(12) . . ?
C1 O1 V1 133.9(2) . . ?
C24 O2 V1 132.9(2) . . ?
C7 N1 C17 115.6(3) . . ?
C7 N1 V1 125.1(2) . . ?
C17 N1 V1 118.2(2) . . ?
C30 N3 C40 115.6(3) . . ?
C30 N3 V1 124.4(2) . . ?
C40 N3 V1 119.1(2) . . ?
O1 C1 C6 120.4(3) . . ?
O1 C1 C2 123.0(3) . . ?
C6 C1 C2 116.5(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 116.6(3) . . ?
C1 C2 C7 122.3(3) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C8 121.3(3) . . ?
C3 C4 C8 121.7(3) . . ?
C6 C5 C4 123.0(3) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C9 120.2(3) . . ?
C1 C6 C9 119.1(3) . . ?
N1 C7 C2 126.1(3) . . ?
N1 C7 H7 116.9 . . ?
C2 C7 H7 116.9 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C6 121.1(3) . . ?
N2 C9 H9 119.5 . . ?
C6 C9 H9 119.5 . . ?
C9 N2 C10 116.7(3) . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 N2 121.2(3) . . ?
C11 C10 N2 119.9(3) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 C16 120.0(3) . . ?
C10 C11 C16 120.5(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.8(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
F2 C16 F1 106.1(3) . . ?
F2 C16 F3 104.9(3) . . ?
F1 C16 F3 105.5(3) . . ?
F2 C16 C11 113.1(3) . . ?
F1 C16 C11 113.3(3) . . ?
F3 C16 C11 113.2(3) . . ?
C22 C17 C18 120.3(3) . . ?
C22 C17 N1 118.5(3) . . ?
C18 C17 N1 121.2(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 C23 119.2(3) . . ?
C17 C18 C23 122.2(3) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C17 C22 C21 120.7(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
F6 C23 F4 106.3(3) . . ?
F6 C23 F5 104.8(3) . . ?
F4 C23 F5 106.1(3) . . ?
F6 C23 C18 112.1(3) . . ?
F4 C23 C18 112.9(3) . . ?
F5 C23 C18 113.9(3) . . ?
O2 C24 C29 119.3(3) . . ?
O2 C24 C25 123.1(3) . . ?
C29 C24 C25 117.6(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 C30 117.3(3) . . ?
C24 C25 C30 122.6(3) . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 117.5(3) . . ?
C26 C27 C31 122.4(3) . . ?
C28 C27 C31 120.2(3) . . ?
C29 C28 C27 122.5(3) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 C32 120.2(3) . . ?
C24 C29 C32 119.5(3) . . ?
N3 C30 C25 126.3(3) . . ?
N3 C30 H30 116.9 . . ?
C25 C30 H30 116.9 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C29 121.2(3) . . ?
N4 C32 H32 119.4 . . ?
C29 C32 H32 119.4 . . ?
C32 N4 C33 117.0(3) . . ?
C38 C33 C34 118.9(3) . . ?
C38 C33 N4 121.3(3) . . ?
C34 C33 N4 119.8(3) . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 C39 120.7(3) . . ?
C33 C34 C39 119.9(4) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C33 C38 C37 121.2(4) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
F8 C39 F7 106.3(3) . . ?
F8 C39 F9 105.4(3) . . ?
F7 C39 F9 105.3(4) . . ?
F8 C39 C34 113.4(4) . . ?
F7 C39 C34 113.4(3) . . ?
F9 C39 C34 112.3(4) . . ?
C45 C40 C41 119.7(3) . . ?
C45 C40 N3 118.7(3) . . ?
C41 C40 N3 121.6(3) . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 C46 119.2(3) . . ?
C40 C41 C46 121.3(3) . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 120.3(4) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
F11 C46 F12 106.6(3) . . ?
F11 C46 F10 106.3(3) . . ?
F12 C46 F10 105.2(3) . . ?
F11 C46 C41 112.9(3) . . ?
F12 C46 C41 112.3(3) . . ?
F10 C46 C41 113.1(3) . . ?
O6 V2 O5 113.96(12) . . ?
O6 V2 O4 114.68(12) . . ?
O5 V2 O4 131.36(11) . . ?
O6 V2 N7 97.05(13) . . ?
O5 V2 N7 87.23(11) . . ?
O4 V2 N7 87.16(11) . . ?
O6 V2 N5 96.75(12) . . ?
O5 V2 N5 87.29(11) . . ?
O4 V2 N5 86.98(11) . . ?
N7 V2 N5 166.20(12) . . ?
C47 O4 V2 133.6(2) . . ?
C70 O5 V2 132.9(2) . . ?
C53 N5 C63 115.6(3) . . ?
C53 N5 V2 124.9(2) . . ?
C63 N5 V2 118.3(2) . . ?
C76 N7 C86 115.5(3) . . ?
C76 N7 V2 124.1(2) . . ?
C86 N7 V2 119.4(2) . . ?
O4 C47 C52 120.0(3) . . ?
O4 C47 C48 123.1(3) . . ?
C52 C47 C48 116.9(3) . . ?
C49 C48 C47 120.6(3) . . ?
C49 C48 C53 116.9(3) . . ?
C47 C48 C53 122.4(3) . . ?
C50 C49 C48 122.3(3) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 116.8(3) . . ?
C49 C50 C54 122.2(3) . . ?
C51 C50 C54 121.0(3) . . ?
C52 C51 C50 123.1(3) . . ?
C52 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C51 C52 C47 120.4(3) . . ?
C51 C52 C55 120.2(3) . . ?
C47 C52 C55 119.4(3) . . ?
N5 C53 C48 126.2(3) . . ?
N5 C53 H53 116.9 . . ?
C48 C53 H53 116.9 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 C52 121.1(3) . . ?
N6 C55 H55 119.5 . . ?
C52 C55 H55 119.5 . . ?
C55 N6 C56 116.9(3) . . ?
C61 C56 C57 118.7(3) . . ?
C61 C56 N6 121.1(3) . . ?
C57 C56 N6 120.2(3) . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 C62 119.7(3) . . ?
C56 C57 C62 120.3(3) . . ?
C57 C58 C59 120.6(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C61 120.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C56 C61 C60 120.7(4) . . ?
C56 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
F14 C62 F13 105.6(3) . . ?
F14 C62 F15 106.0(3) . . ?
F13 C62 F15 106.0(3) . . ?
F14 C62 C57 112.6(3) . . ?
F13 C62 C57 113.0(3) . . ?
F15 C62 C57 112.9(3) . . ?
C68 C63 C64 119.7(3) . . ?
C68 C63 N5 118.5(3) . . ?
C64 C63 N5 121.8(3) . . ?
C65 C64 C63 119.6(3) . . ?
C65 C64 C69 119.0(3) . . ?
C63 C64 C69 121.4(3) . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C68 C67 C66 120.0(3) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C63 C68 C67 120.2(3) . . ?
C63 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
F18 C69 F16 106.5(3) . . ?
F18 C69 F17 105.5(3) . . ?
F16 C69 F17 105.7(3) . . ?
F18 C69 C64 112.3(3) . . ?
F16 C69 C64 112.8(3) . . ?
F17 C69 C64 113.3(3) . . ?
O5 C70 C75 119.2(3) . . ?
O5 C70 C71 123.2(3) . . ?
C75 C70 C71 117.6(3) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 C76 117.0(3) . . ?
C70 C71 C76 122.4(3) . . ?
C73 C72 C71 121.9(3) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 117.3(3) . . ?
C72 C73 C77 121.9(4) . . ?
C74 C73 C77 120.8(3) . . ?
C73 C74 C75 122.8(3) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 H74 118.6 . . ?
C74 C75 C70 119.9(3) . . ?
C74 C75 C78 120.5(3) . . ?
C70 C75 C78 119.6(3) . . ?
N7 C76 C71 126.4(3) . . ?
N7 C76 H76 116.8 . . ?
C71 C76 H76 116.8 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 C75 121.4(3) . . ?
N8 C78 H78 119.3 . . ?
C75 C78 H78 119.3 . . ?
C78 N8 C79 116.9(3) . . ?
C84 C79 C80 119.5(3) . . ?
C84 C79 N8 121.2(3) . . ?
C80 C79 N8 119.3(3) . . ?
C81 C80 C79 119.3(4) . . ?
C81 C80 C85 120.1(3) . . ?
C79 C80 C85 120.5(4) . . ?
C82 C81 C80 120.3(4) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 120.7(4) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C82 C83 C84 119.5(4) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 H83 120.3 . . ?
C79 C84 C83 120.6(4) . . ?
C79 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
F20 C85 F19 105.5(3) . . ?
F20 C85 F21 106.1(3) . . ?
F19 C85 F21 105.8(3) . . ?
F20 C85 C80 113.1(3) . . ?
F19 C85 C80 112.5(4) . . ?
F21 C85 C80 113.3(3) . . ?
C91 C86 C87 119.5(3) . . ?
C91 C86 N7 119.1(3) . . ?
C87 C86 N7 121.4(3) . . ?
C88 C87 C86 119.3(3) . . ?
C88 C87 C92 119.3(3) . . ?
C86 C87 C92 121.4(3) . . ?
C89 C88 C87 120.5(3) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C88 C89 C90 120.5(3) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C90 C91 C86 120.5(4) . . ?
C90 C91 H91 119.7 . . ?
C86 C91 H91 119.7 . . ?
F23 C92 F22 106.8(3) . . ?
F23 C92 F24 105.8(3) . . ?
F22 C92 F24 104.8(3) . . ?
F23 C92 C87 113.1(3) . . ?
F22 C92 C87 112.5(3) . . ?
F24 C92 C87 113.1(3) . . ?
N9 C93 C94 179.3(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C95 C96 179.0(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
V1 O3 1.594(3) . ?
V1 O2 1.916(2) . ?
V1 O1 1.916(2) . ?
V1 N3 2.106(3) . ?
V1 N1 2.116(3) . ?
O1 C1 1.313(4) . ?
O2 C24 1.317(4) . ?
N1 C7 1.284(5) . ?
N1 C17 1.450(4) . ?
N3 C30 1.298(5) . ?
N3 C40 1.435(4) . ?
C1 C6 1.415(5) . ?
C1 C2 1.426(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.447(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 C8 1.505(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.471(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.275(4) . ?
C9 H9 0.9500 . ?
N2 C10 1.412(5) . ?
C10 C15 1.382(5) . ?
C10 C11 1.410(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.482(5) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 F2 1.341(4) . ?
C16 F1 1.347(5) . ?
C16 F3 1.351(5) . ?
C17 C22 1.379(5) . ?
C17 C18 1.404(5) . ?
C18 C19 1.398(5) . ?
C18 C23 1.493(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 F6 1.342(4) . ?
C23 F4 1.342(4) . ?
C23 F5 1.346(4) . ?
C24 C29 1.415(5) . ?
C24 C25 1.420(5) . ?
C25 C26 1.413(5) . ?
C25 C30 1.432(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(5) . ?
C27 C31 1.502(5) . ?
C28 C29 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C32 1.473(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N4 1.269(5) . ?
C32 H32 0.9500 . ?
N4 C33 1.409(5) . ?
C33 C38 1.386(5) . ?
C33 C34 1.407(5) . ?
C34 C35 1.395(6) . ?
C34 C39 1.479(6) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 F8 1.335(5) . ?
C39 F7 1.349(5) . ?
C39 F9 1.350(5) . ?
C40 C45 1.384(5) . ?
C40 C41 1.403(5) . ?
C41 C42 1.402(5) . ?
C41 C46 1.496(5) . ?
C42 C43 1.375(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 F11 1.341(4) . ?
C46 F12 1.343(4) . ?
C46 F10 1.350(4) . ?
V2 O6 1.596(3) . ?
V2 O5 1.914(2) . ?
V2 O4 1.922(2) . ?
V2 N7 2.106(3) . ?
V2 N5 2.116(3) . ?
O4 C47 1.311(4) . ?
O5 C70 1.319(4) . ?
N5 C53 1.289(4) . ?
N5 C63 1.442(4) . ?
N7 C76 1.299(5) . ?
N7 C86 1.433(4) . ?
C47 C52 1.414(5) . ?
C47 C48 1.423(5) . ?
C48 C49 1.396(5) . ?
C48 C53 1.448(5) . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(5) . ?
C50 C54 1.508(5) . ?
C51 C52 1.384(5) . ?
C51 H51 0.9500 . ?
C52 C55 1.473(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N6 1.269(5) . ?
C55 H55 0.9500 . ?
N6 C56 1.410(5) . ?
C56 C61 1.387(6) . ?
C56 C57 1.407(5) . ?
C57 C58 1.382(6) . ?
C57 C62 1.493(6) . ?
C58 C59 1.389(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 F14 1.335(4) . ?
C62 F13 1.341(5) . ?
C62 F15 1.348(5) . ?
C63 C68 1.385(5) . ?
C63 C64 1.406(5) . ?
C64 C65 1.389(5) . ?
C64 C69 1.502(5) . ?
C65 C66 1.381(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.394(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 F18 1.335(4) . ?
C69 F16 1.342(4) . ?
C69 F17 1.345(4) . ?
C70 C75 1.414(5) . ?
C70 C71 1.418(5) . ?
C71 C72 1.405(5) . ?
C71 C76 1.435(5) . ?
C72 C73 1.388(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(5) . ?
C73 C77 1.500(5) . ?
C74 C75 1.398(5) . ?
C74 H74 0.9500 . ?
C75 C78 1.465(5) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N8 1.277(4) . ?
C78 H78 0.9500 . ?
N8 C79 1.416(5) . ?
C79 C84 1.386(5) . ?
C79 C80 1.400(5) . ?
C80 C81 1.398(6) . ?
C80 C85 1.485(6) . ?
C81 C82 1.373(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.383(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 F20 1.339(5) . ?
C85 F19 1.344(5) . ?
C85 F21 1.348(5) . ?
C86 C91 1.392(5) . ?
C86 C87 1.405(5) . ?
C87 C88 1.398(5) . ?
C87 C92 1.492(5) . ?
C88 C89 1.376(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.389(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.388(5) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 F23 1.337(4) . ?
C92 F22 1.339(4) . ?
C92 F24 1.358(4) . ?
N9 C93 1.133(6) . ?
C93 C94 1.460(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N10 C95 1.136(6) . ?
C95 C96 1.448(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O3 0.95 2.52 3.207(4) 129.4 . yes
C30 H30 N9 0.95 2.50 3.381(5) 154.1 . yes
C45 H45 O3 0.95 2.63 3.296(4) 127.6 . yes
C68 H68 O6 0.95 2.56 3.229(4) 128.0 . yes
C76 H76 N10 0.95 2.49 3.376(5) 155.9 . yes
C91 H91 O6 0.95 2.66 3.320(4) 127.5 . yes
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
V1 O1 C1 C6 173.9(2) . . . . ?
V1 O1 C1 C2 -5.9(5) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
O1 C1 C2 C7 -3.0(5) . . . . ?
C6 C1 C2 C7 177.1(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C7 C2 C3 C4 -176.8(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C8 179.0(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C8 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C9 178.9(3) . . . . ?
O1 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
O1 C1 C6 C9 1.0(5) . . . . ?
C2 C1 C6 C9 -179.2(3) . . . . ?
C17 N1 C7 C2 -176.1(3) . . . . ?
V1 N1 C7 C2 16.3(5) . . . . ?
C3 C2 C7 N1 173.0(3) . . . . ?
C1 C2 C7 N1 -3.5(5) . . . . ?
C5 C6 C9 N2 16.7(5) . . . . ?
C1 C6 C9 N2 -165.2(3) . . . . ?
C6 C9 N2 C10 -175.1(3) . . . . ?
C9 N2 C10 C15 59.8(5) . . . . ?
C9 N2 C10 C11 -122.7(4) . . . . ?
C15 C10 C11 C12 -3.4(5) . . . . ?
N2 C10 C11 C12 179.0(3) . . . . ?
C15 C10 C11 C16 177.4(3) . . . . ?
N2 C10 C11 C16 -0.1(5) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C16 C11 C12 C13 -178.1(4) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -1.9(6) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
N2 C10 C15 C14 179.0(3) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
C12 C11 C16 F2 -2.5(5) . . . . ?
C10 C11 C16 F2 176.6(3) . . . . ?
C12 C11 C16 F1 -123.3(4) . . . . ?
C10 C11 C16 F1 55.8(5) . . . . ?
C12 C11 C16 F3 116.6(4) . . . . ?
C10 C11 C16 F3 -64.2(4) . . . . ?
C7 N1 C17 C22 -110.9(4) . . . . ?
V1 N1 C17 C22 57.6(4) . . . . ?
C7 N1 C17 C18 68.9(4) . . . . ?
V1 N1 C17 C18 -122.6(3) . . . . ?
C22 C17 C18 C19 1.0(5) . . . . ?
N1 C17 C18 C19 -178.8(3) . . . . ?
C22 C17 C18 C23 -177.0(3) . . . . ?
N1 C17 C18 C23 3.2(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C23 C18 C19 C20 178.8(3) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C18 C17 C22 C21 -2.2(5) . . . . ?
N1 C17 C22 C21 177.6(3) . . . . ?
C20 C21 C22 C17 1.6(5) . . . . ?
C19 C18 C23 F6 -8.0(5) . . . . ?
C17 C18 C23 F6 169.9(3) . . . . ?
C19 C18 C23 F4 -128.0(3) . . . . ?
C17 C18 C23 F4 49.9(5) . . . . ?
C19 C18 C23 F5 110.8(4) . . . . ?
C17 C18 C23 F5 -71.3(4) . . . . ?
V1 O2 C24 C29 169.9(2) . . . . ?
V1 O2 C24 C25 -8.2(5) . . . . ?
O2 C24 C25 C26 178.0(3) . . . . ?
C29 C24 C25 C26 -0.1(5) . . . . ?
O2 C24 C25 C30 -4.9(5) . . . . ?
C29 C24 C25 C30 177.0(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C30 C25 C26 C27 -176.0(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C25 C26 C27 C31 178.1(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C31 C27 C28 C29 -179.5(3) . . . . ?
C27 C28 C29 C24 1.6(5) . . . . ?
C27 C28 C29 C32 -177.0(3) . . . . ?
O2 C24 C29 C28 -179.4(3) . . . . ?
C25 C24 C29 C28 -1.3(5) . . . . ?
O2 C24 C29 C32 -0.8(5) . . . . ?
C25 C24 C29 C32 177.3(3) . . . . ?
C40 N3 C30 C25 -175.3(3) . . . . ?
V1 N3 C30 C25 15.8(5) . . . . ?
C26 C25 C30 N3 176.8(3) . . . . ?
C24 C25 C30 N3 -0.4(6) . . . . ?
C28 C29 C32 N4 19.7(5) . . . . ?
C24 C29 C32 N4 -158.8(3) . . . . ?
C29 C32 N4 C33 -178.4(3) . . . . ?
C32 N4 C33 C38 58.8(5) . . . . ?
C32 N4 C33 C34 -122.5(4) . . . . ?
C38 C33 C34 C35 -2.7(5) . . . . ?
N4 C33 C34 C35 178.7(3) . . . . ?
C38 C33 C34 C39 179.3(3) . . . . ?
N4 C33 C34 C39 0.7(5) . . . . ?
C33 C34 C35 C36 2.1(6) . . . . ?
C39 C34 C35 C36 -179.9(4) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C34 C33 C38 C37 1.7(6) . . . . ?
N4 C33 C38 C37 -179.7(3) . . . . ?
C36 C37 C38 C33 0.0(6) . . . . ?
C35 C34 C39 F8 115.0(4) . . . . ?
C33 C34 C39 F8 -67.0(5) . . . . ?
C35 C34 C39 F7 -123.6(4) . . . . ?
C33 C34 C39 F7 54.4(5) . . . . ?
C35 C34 C39 F9 -4.4(5) . . . . ?
C33 C34 C39 F9 173.6(3) . . . . ?
C30 N3 C40 C45 -110.2(4) . . . . ?
V1 N3 C40 C45 59.3(4) . . . . ?
C30 N3 C40 C41 70.8(4) . . . . ?
V1 N3 C40 C41 -119.7(3) . . . . ?
C45 C40 C41 C42 1.6(5) . . . . ?
N3 C40 C41 C42 -179.5(3) . . . . ?
C45 C40 C41 C46 -177.2(3) . . . . ?
N3 C40 C41 C46 1.7(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C46 C41 C42 C43 178.9(3) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C41 C40 C45 C44 -2.5(6) . . . . ?
N3 C40 C45 C44 178.5(3) . . . . ?
C43 C44 C45 C40 1.7(6) . . . . ?
C42 C41 C46 F11 -129.6(3) . . . . ?
C40 C41 C46 F11 49.2(5) . . . . ?
C42 C41 C46 F12 -9.1(5) . . . . ?
C40 C41 C46 F12 169.7(3) . . . . ?
C42 C41 C46 F10 109.7(4) . . . . ?
C40 C41 C46 F10 -71.5(4) . . . . ?
V2 O4 C47 C52 172.7(2) . . . . ?
V2 O4 C47 C48 -7.4(5) . . . . ?
O4 C47 C48 C49 -179.8(3) . . . . ?
C52 C47 C48 C49 0.2(5) . . . . ?
O4 C47 C48 C53 -3.4(5) . . . . ?
C52 C47 C48 C53 176.6(3) . . . . ?
C47 C48 C49 C50 0.1(5) . . . . ?
C53 C48 C49 C50 -176.5(3) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C48 C49 C50 C54 178.9(3) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C54 C50 C51 C52 -179.4(3) . . . . ?
C50 C51 C52 C47 0.9(5) . . . . ?
C50 C51 C52 C55 179.0(3) . . . . ?
O4 C47 C52 C51 179.3(3) . . . . ?
C48 C47 C52 C51 -0.7(5) . . . . ?
O4 C47 C52 C55 1.2(5) . . . . ?
C48 C47 C52 C55 -178.8(3) . . . . ?
C63 N5 C53 C48 -176.7(3) . . . . ?
V2 N5 C53 C48 16.0(5) . . . . ?
C49 C48 C53 N5 174.1(3) . . . . ?
C47 C48 C53 N5 -2.4(6) . . . . ?
C51 C52 C55 N6 16.4(5) . . . . ?
C47 C52 C55 N6 -165.5(3) . . . . ?
C52 C55 N6 C56 -175.6(3) . . . . ?
C55 N6 C56 C61 59.4(5) . . . . ?
C55 N6 C56 C57 -123.0(4) . . . . ?
C61 C56 C57 C58 -4.1(5) . . . . ?
N6 C56 C57 C58 178.3(3) . . . . ?
C61 C56 C57 C62 177.2(3) . . . . ?
N6 C56 C57 C62 -0.5(5) . . . . ?
C56 C57 C58 C59 2.9(6) . . . . ?
C62 C57 C58 C59 -178.4(4) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C58 C59 C60 C61 -2.1(6) . . . . ?
C57 C56 C61 C60 2.3(6) . . . . ?
N6 C56 C61 C60 179.9(3) . . . . ?
C59 C60 C61 C56 0.8(6) . . . . ?
C58 C57 C62 F14 -1.6(5) . . . . ?
C56 C57 C62 F14 177.1(3) . . . . ?
C58 C57 C62 F13 118.0(4) . . . . ?
C56 C57 C62 F13 -63.3(4) . . . . ?
C58 C57 C62 F15 -121.7(4) . . . . ?
C56 C57 C62 F15 57.1(5) . . . . ?
C53 N5 C63 C68 -109.0(4) . . . . ?
V2 N5 C63 C68 59.3(4) . . . . ?
C53 N5 C63 C64 70.2(4) . . . . ?
V2 N5 C63 C64 -121.5(3) . . . . ?
C68 C63 C64 C65 0.8(5) . . . . ?
N5 C63 C64 C65 -178.4(3) . . . . ?
C68 C63 C64 C69 -177.6(3) . . . . ?
N5 C63 C64 C69 3.2(5) . . . . ?
C63 C64 C65 C66 0.8(5) . . . . ?
C69 C64 C65 C66 179.2(3) . . . . ?
C64 C65 C66 C67 -1.5(5) . . . . ?
C65 C66 C67 C68 0.7(6) . . . . ?
C64 C63 C68 C67 -1.6(5) . . . . ?
N5 C63 C68 C67 177.7(3) . . . . ?
C66 C67 C68 C63 0.8(6) . . . . ?
C65 C64 C69 F18 -8.6(5) . . . . ?
C63 C64 C69 F18 169.7(3) . . . . ?
C65 C64 C69 F16 -129.0(3) . . . . ?
C63 C64 C69 F16 49.4(5) . . . . ?
C65 C64 C69 F17 110.9(4) . . . . ?
C63 C64 C69 F17 -70.8(4) . . . . ?
V2 O5 C70 C75 170.1(2) . . . . ?
V2 O5 C70 C71 -8.5(5) . . . . ?
O5 C70 C71 C72 178.5(3) . . . . ?
C75 C70 C71 C72 -0.1(5) . . . . ?
O5 C70 C71 C76 -4.3(5) . . . . ?
C75 C70 C71 C76 177.1(3) . . . . ?
C70 C71 C72 C73 2.1(5) . . . . ?
C76 C71 C72 C73 -175.3(3) . . . . ?
C71 C72 C73 C74 -2.2(5) . . . . ?
C71 C72 C73 C77 176.6(4) . . . . ?
C72 C73 C74 C75 0.4(5) . . . . ?
C77 C73 C74 C75 -178.5(3) . . . . ?
C73 C74 C75 C70 1.6(5) . . . . ?
C73 C74 C75 C78 -178.4(3) . . . . ?
O5 C70 C75 C74 179.7(3) . . . . ?
C71 C70 C75 C74 -1.7(5) . . . . ?
O5 C70 C75 C78 -0.3(5) . . . . ?
C71 C70 C75 C78 178.4(3) . . . . ?
C86 N7 C76 C71 -174.2(3) . . . . ?
V2 N7 C76 C71 17.7(5) . . . . ?
C72 C71 C76 N7 175.4(3) . . . . ?
C70 C71 C76 N7 -2.0(6) . . . . ?
C74 C75 C78 N8 21.1(5) . . . . ?
C70 C75 C78 N8 -159.0(3) . . . . ?
C75 C78 N8 C79 -177.0(3) . . . . ?
C78 N8 C79 C84 60.2(5) . . . . ?
C78 N8 C79 C80 -122.1(4) . . . . ?
C84 C79 C80 C81 -3.2(5) . . . . ?
N8 C79 C80 C81 179.0(3) . . . . ?
C84 C79 C80 C85 178.2(3) . . . . ?
N8 C79 C80 C85 0.4(5) . . . . ?
C79 C80 C81 C82 2.3(6) . . . . ?
C85 C80 C81 C82 -179.1(4) . . . . ?
C80 C81 C82 C83 -0.3(6) . . . . ?
C81 C82 C83 C84 -0.8(6) . . . . ?
C80 C79 C84 C83 2.2(6) . . . . ?
N8 C79 C84 C83 179.9(3) . . . . ?
C82 C83 C84 C79 -0.2(6) . . . . ?
C81 C80 C85 F20 114.4(4) . . . . ?
C79 C80 C85 F20 -67.0(5) . . . . ?
C81 C80 C85 F19 -4.9(5) . . . . ?
C79 C80 C85 F19 173.7(3) . . . . ?
C81 C80 C85 F21 -124.7(4) . . . . ?
C79 C80 C85 F21 53.8(5) . . . . ?
C76 N7 C86 C91 -109.6(4) . . . . ?
V2 N7 C86 C91 59.2(4) . . . . ?
C76 N7 C86 C87 70.9(4) . . . . ?
V2 N7 C86 C87 -120.3(3) . . . . ?
C91 C86 C87 C88 1.4(5) . . . . ?
N7 C86 C87 C88 -179.1(3) . . . . ?
C91 C86 C87 C92 -176.7(3) . . . . ?
N7 C86 C87 C92 2.8(5) . . . . ?
C86 C87 C88 C89 0.2(5) . . . . ?
C92 C87 C88 C89 178.3(3) . . . . ?
C87 C88 C89 C90 -1.0(6) . . . . ?
C88 C89 C90 C91 0.2(6) . . . . ?
C89 C90 C91 C86 1.4(6) . . . . ?
C87 C86 C91 C90 -2.2(6) . . . . ?
N7 C86 C91 C90 178.3(3) . . . . ?
C88 C87 C92 F23 -129.2(4) . . . . ?
C86 C87 C92 F23 48.9(5) . . . . ?
C88 C87 C92 F22 -8.0(5) . . . . ?
C86 C87 C92 F22 170.1(3) . . . . ?
C88 C87 C92 F24 110.6(4) . . . . ?
C86 C87 C92 F24 -71.4(4) . . . . ?
