#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:23:45 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559565.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_1559565
loop_
_publ_author_name
'Xing, Tian'
'Prior, Timothy J.'
'Elsegood, Mark R. J.'
'Semikolenova, Nina V.'
'Soshnikov, Igor E.'
'Bryliakov, Konstantin'
'Chen, Kai'
'Redshaw, Carl'
_publ_section_title
;
 Vanadium complexes derived from oxacalix[6]arenes: structural studies and
 use in the ring opening homo-/co-polymerization of
 ε-caprolactone/δ-valerolactone and ethylene polymerization
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              624
_journal_page_last               636
_journal_paper_doi               10.1039/D0CY01979H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C82 H90 F6 N2 O8 V2'
_chemical_formula_sum            'C82 H90 F6 N2 O8 V2'
_chemical_formula_weight         1447.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0005(13)
_cell_length_b                   19.9315(8)
_cell_length_c                   22.023(2)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.802
_cell_measurement_theta_min      2.113
_cell_volume                     7885.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Shedlrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1918
_diffrn_reflns_av_unetI/netI     0.1393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            86670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         1.863
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.55466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       needle
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         13936
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1194P)²+17.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6929
_reflns_number_total             13936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01979h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1559560--1559566.cif.'
_cod_original_cell_volume        7885.5(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559565
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.4970(3) 0.1084(3) 0.4516(3) 0.0252(14) Uani 1 1 d . . . . .
C2 C 0.5309(3) 0.0916(3) 0.5200(3) 0.0246(14) Uani 1 1 d . . . . .
C3 C 0.6078(4) 0.0825(3) 0.5512(4) 0.0298(16) Uani 1 1 d . . . . .
H3 H 0.631019 0.070259 0.597649 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6520(4) 0.0903(3) 0.5177(4) 0.0321(16) Uani 1 1 d . . . . .
C5 C 0.6144(4) 0.1044(3) 0.4481(4) 0.0301(15) Uani 1 1 d . . . . .
H5 H 0.642549 0.108369 0.423028 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5387(4) 0.1126(3) 0.4152(3) 0.0268(15) Uani 1 1 d . . . . .
C7 C 0.7360(4) 0.0872(4) 0.5515(4) 0.0415(18) Uani 1 1 d . . . . .
C8 C 0.7674(4) 0.0704(5) 0.6264(4) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.821852 0.068933 0.646068 0.095 Uiso 1 1 calc R U . . .
H8B H 0.752011 0.104829 0.649480 0.095 Uiso 1 1 calc R U . . .
H8C H 0.748490 0.026595 0.631984 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7650(4) 0.0351(4) 0.5180(4) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.819488 0.034294 0.540978 0.078 Uiso 1 1 calc R U . . .
H9B H 0.745579 -0.009254 0.521091 0.078 Uiso 1 1 calc R U . . .
H9C H 0.748392 0.046889 0.470317 0.078 Uiso 1 1 calc R U . . .
C10 C 0.7666(4) 0.1569(4) 0.5438(5) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.821165 0.155815 0.565465 0.106 Uiso 1 1 calc R U . . .
H10B H 0.748593 0.167441 0.495681 0.106 Uiso 1 1 calc R U . . .
H10C H 0.749380 0.191399 0.565347 0.106 Uiso 1 1 calc R U . . .
C11 C 0.5018(4) 0.1298(3) 0.3415(3) 0.0310(16) Uani 1 1 d . . . . .
H11A H 0.535220 0.118660 0.320511 0.037 Uiso 1 1 calc R U . . .
H11B H 0.455321 0.103624 0.318315 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4335(3) 0.2165(3) 0.2679(3) 0.0266(14) Uani 1 1 d . . . . .
H12A H 0.396525 0.180064 0.248156 0.032 Uiso 1 1 calc R U . . .
H12B H 0.459447 0.223095 0.239002 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3474(3) 0.2790(3) 0.3010(3) 0.0227(14) Uani 1 1 d . . . . .
C14 C 0.3958(3) 0.2799(3) 0.2719(3) 0.0250(14) Uani 1 1 d . . . . .
C15 C 0.4065(3) 0.3403(3) 0.2455(3) 0.0270(15) Uani 1 1 d . . . . .
H15 H 0.437972 0.340951 0.223375 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3724(3) 0.3998(3) 0.2504(3) 0.0272(15) Uani 1 1 d . . . . .
C17 C 0.3252(3) 0.3966(3) 0.2812(3) 0.0269(15) Uani 1 1 d . . . . .
H17 H 0.301146 0.436580 0.284503 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3114(3) 0.3374(3) 0.3076(3) 0.0229(14) Uani 1 1 d . . . . .
C19 C 0.3895(4) 0.4658(3) 0.2252(3) 0.0292(15) Uani 1 1 d . . . . .
C20 C 0.4254(4) 0.4558(3) 0.1785(4) 0.0414(19) Uani 1 1 d . . . . .
H20A H 0.435162 0.499627 0.163810 0.062 Uiso 1 1 calc R U . . .
H20B H 0.472367 0.431511 0.202307 0.062 Uiso 1 1 calc R U . . .
H20C H 0.391961 0.429913 0.138955 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3187(4) 0.5067(3) 0.1883(4) 0.0372(17) Uani 1 1 d . . . . .
H21A H 0.294556 0.513675 0.218076 0.056 Uiso 1 1 calc R U . . .
H21B H 0.331191 0.550316 0.175365 0.056 Uiso 1 1 calc R U . . .
H21C H 0.284658 0.482604 0.147609 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4436(4) 0.5066(3) 0.2878(4) 0.0420(18) Uani 1 1 d . . . . .
H22A H 0.420809 0.513434 0.318658 0.063 Uiso 1 1 calc R U . . .
H22B H 0.490342 0.481841 0.311123 0.063 Uiso 1 1 calc R U . . .
H22C H 0.453588 0.550215 0.272946 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2627(3) 0.3346(3) 0.3436(3) 0.0264(14) Uani 1 1 d . . . . .
H23A H 0.240064 0.379308 0.340995 0.032 Uiso 1 1 calc R U . . .
H23B H 0.294248 0.324616 0.391971 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2079(3) 0.2184(3) 0.3449(3) 0.0261(14) Uani 1 1 d . . . . .
C25 C 0.2010(3) 0.2828(3) 0.3157(3) 0.0299(15) Uani 1 1 d . . . . .
C26 C 0.1353(4) 0.2985(3) 0.2607(4) 0.0381(17) Uani 1 1 d . . . . .
H26 H 0.129877 0.342129 0.241881 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0766(4) 0.2540(4) 0.2315(4) 0.0451(19) Uani 1 1 d . . . . .
C28 C 0.0868(4) 0.1904(4) 0.2602(4) 0.0441(19) Uani 1 1 d . . . . .
H28 H 0.048170 0.158206 0.240267 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1509(4) 0.1719(3) 0.3168(3) 0.0330(16) Uani 1 1 d . . . . .
C30 C 0.0037(4) 0.2706(5) 0.1698(5) 0.069(3) Uani 1 1 d . . . . .
C31 C 0.0006(6) 0.2343(6) 0.1083(5) 0.096(4) Uani 1 1 d . . . . .
H31A H 0.042938 0.248016 0.100111 0.144 Uiso 1 1 calc R U . . .
H31B H 0.002752 0.185749 0.116164 0.144 Uiso 1 1 calc R U . . .
H31C H -0.045952 0.245526 0.068874 0.144 Uiso 1 1 calc R U . . .
C32 C -0.0029(4) 0.3481(5) 0.1571(5) 0.080(3) Uani 1 1 d . . . . .
H32A H -0.000889 0.371082 0.197212 0.120 Uiso 1 1 calc R U . . .
H32B H 0.038267 0.363501 0.147937 0.120 Uiso 1 1 calc R U . . .
H32C H -0.050362 0.358255 0.118155 0.120 Uiso 1 1 calc R U . . .
C33 C -0.0623(4) 0.2494(6) 0.1830(7) 0.121(6) Uani 1 1 d . . . . .
H33A H -0.060056 0.273032 0.222838 0.181 Uiso 1 1 calc R U . . .
H33B H -0.108924 0.260652 0.143613 0.181 Uiso 1 1 calc R U . . .
H33C H -0.060220 0.200875 0.190903 0.181 Uiso 1 1 calc R U . . .
C34 C 0.1529(4) 0.1032(3) 0.3469(3) 0.0321(16) Uani 1 1 d . . . . .
H34A H 0.205158 0.090273 0.375794 0.039 Uiso 1 1 calc R U . . .
H34B H 0.131072 0.069782 0.310172 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1448(3) 0.1199(3) 0.4568(3) 0.0273(15) Uani 1 1 d . . . . .
C36 C 0.1096(4) 0.1033(3) 0.3888(4) 0.0301(16) Uani 1 1 d . . . . .
C37 C 0.0343(4) 0.0897(3) 0.3600(4) 0.0333(16) Uani 1 1 d . . . . .
H37 H 0.009979 0.077420 0.313616 0.040 Uiso 1 1 calc R U . . .
C38 C -0.0075(4) 0.0935(3) 0.3971(4) 0.0376(18) Uani 1 1 d . . . . .
C39 C 0.0303(4) 0.1101(3) 0.4649(4) 0.0366(17) Uani 1 1 d . . . . .
H39 H 0.003354 0.112441 0.491241 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1052(4) 0.1234(3) 0.4953(4) 0.0313(16) Uani 1 1 d . . . . .
C41 C -0.0910(4) 0.0790(3) 0.3630(4) 0.0413(18) Uani 1 1 d . . . . .
C42 C -0.1300(5) 0.1263(5) 0.3032(5) 0.080(3) Uani 1 1 d . . . . .
H42A H -0.106669 0.122639 0.272432 0.120 Uiso 1 1 calc R U . . .
H42B H -0.182687 0.114160 0.279184 0.120 Uiso 1 1 calc R U . . .
H42C H -0.125513 0.172542 0.319719 0.120 Uiso 1 1 calc R U . . .
C43 C -0.1040(5) 0.0075(4) 0.3339(6) 0.082(3) Uani 1 1 d . . . . .
H43A H -0.080346 0.002676 0.303437 0.124 Uiso 1 1 calc R U . . .
H43B H -0.082226 -0.024939 0.370902 0.124 Uiso 1 1 calc R U . . .
H43C H -0.157533 -0.000766 0.308767 0.124 Uiso 1 1 calc R U . . .
C44 C -0.1269(5) 0.0853(6) 0.4086(5) 0.086(3) Uani 1 1 d . . . . .
H44A H -0.102454 0.055141 0.447319 0.129 Uiso 1 1 calc R U . . .
H44B H -0.122488 0.131696 0.424724 0.129 Uiso 1 1 calc R U . . .
H44C H -0.179662 0.073313 0.384188 0.129 Uiso 1 1 calc R U . . .
C45 C 0.1452(4) 0.1420(3) 0.5681(4) 0.0390(18) Uani 1 1 d . . . . .
H45A H 0.113714 0.131587 0.591234 0.047 Uiso 1 1 calc R U . . .
H45B H 0.191787 0.115705 0.590051 0.047 Uiso 1 1 calc R U . . .
C46 C 0.2145(4) 0.2314(3) 0.6406(4) 0.0363(17) Uani 1 1 d . . . . .
H46A H 0.249484 0.194090 0.662507 0.044 Uiso 1 1 calc R U . . .
H46B H 0.187891 0.241854 0.668189 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3054(3) 0.2859(3) 0.6077(3) 0.0255(14) Uani 1 1 d . . . . .
C48 C 0.2564(3) 0.2917(3) 0.6362(3) 0.0283(15) Uani 1 1 d . . . . .
C49 C 0.2484(4) 0.3538(3) 0.6604(3) 0.0342(16) Uani 1 1 d . . . . .
H49 H 0.215163 0.358294 0.680448 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2878(4) 0.4101(3) 0.6563(4) 0.0349(17) Uani 1 1 d . . . . .
C51 C 0.3368(4) 0.4025(3) 0.6281(3) 0.0313(16) Uani 1 1 d . . . . .
H51 H 0.364312 0.440407 0.625618 0.038 Uiso 1 1 calc R U . . .
C52 C 0.3473(3) 0.3403(3) 0.6027(3) 0.0251(14) Uani 1 1 d . . . . .
C53 C 0.2766(4) 0.4795(3) 0.6806(4) 0.0444(19) Uani 1 1 d . . . . .
C54A C 0.2550(9) 0.5313(6) 0.6225(6) 0.047(4) Uiso 0.64(2) 1 d . . P A 1
H54A H 0.209698 0.516380 0.583663 0.071 Uiso 0.64(2) 1 calc R U P A 1
H54B H 0.245950 0.575009 0.638018 0.071 Uiso 0.64(2) 1 calc R U P A 1
H54C H 0.295585 0.535424 0.609278 0.071 Uiso 0.64(2) 1 calc R U P A 1
C55A C 0.2143(8) 0.4788(6) 0.7046(8) 0.055(4) Uiso 0.64(2) 1 d . . P A 1
H55A H 0.167298 0.464545 0.667250 0.082 Uiso 0.64(2) 1 calc R U P A 1
H55B H 0.227766 0.447392 0.742446 0.082 Uiso 0.64(2) 1 calc R U P A 1
H55C H 0.208472 0.523895 0.719286 0.082 Uiso 0.64(2) 1 calc R U P A 1
C56A C 0.3446(7) 0.5012(7) 0.7394(7) 0.044(4) Uiso 0.64(2) 1 d . . P A 1
H56A H 0.336375 0.545543 0.754108 0.066 Uiso 0.64(2) 1 calc R U P A 1
H56B H 0.356679 0.468928 0.776294 0.066 Uiso 0.64(2) 1 calc R U P A 1
H56C H 0.385855 0.503578 0.726865 0.066 Uiso 0.64(2) 1 calc R U P A 1
C54B C 0.2190(15) 0.5180(11) 0.6249(11) 0.048(7) Uiso 0.36(2) 1 d . . P A 2
H54D H 0.231035 0.519371 0.586346 0.072 Uiso 0.36(2) 1 calc R U P A 2
H54E H 0.170438 0.496426 0.611203 0.072 Uiso 0.36(2) 1 calc R U P A 2
H54F H 0.217109 0.563850 0.640206 0.072 Uiso 0.36(2) 1 calc R U P A 2
C55B C 0.3521(13) 0.5181(13) 0.7145(16) 0.056(7) Uiso 0.36(2) 1 d . . P A 2
H55D H 0.388673 0.490824 0.750999 0.083 Uiso 0.36(2) 1 calc R U P A 2
H55E H 0.370449 0.527226 0.680684 0.083 Uiso 0.36(2) 1 calc R U P A 2
H55F H 0.344677 0.560639 0.733036 0.083 Uiso 0.36(2) 1 calc R U P A 2
C56B C 0.263(2) 0.4749(16) 0.742(2) 0.094(12) Uiso 0.36(2) 1 d . . P A 2
H56D H 0.302357 0.448837 0.776871 0.141 Uiso 0.36(2) 1 calc R U P A 2
H56E H 0.261292 0.520063 0.758724 0.141 Uiso 0.36(2) 1 calc R U P A 2
H56F H 0.214621 0.452639 0.729720 0.141 Uiso 0.36(2) 1 calc R U P A 2
C57 C 0.3971(3) 0.3316(3) 0.5682(3) 0.0262(14) Uani 1 1 d . . . . .
H57A H 0.424580 0.373953 0.572406 0.031 Uiso 1 1 calc R U . . .
H57B H 0.365598 0.323496 0.519493 0.031 Uiso 1 1 calc R U . . .
C58 C 0.4402(3) 0.2106(3) 0.5648(3) 0.0224(14) Uani 1 1 d . . . . .
C59 C 0.4529(3) 0.2746(3) 0.5960(3) 0.0224(14) Uani 1 1 d . . . . .
C60 C 0.5181(3) 0.2857(3) 0.6531(3) 0.0272(15) Uani 1 1 d . . . . .
H60 H 0.527524 0.329406 0.672273 0.033 Uiso 1 1 calc R U . . .
C61 C 0.5715(3) 0.2353(3) 0.6845(3) 0.0299(15) Uani 1 1 d . . . . .
C62 C 0.5558(4) 0.1733(3) 0.6526(3) 0.0286(15) Uani 1 1 d . . . . .
H62 H 0.590349 0.137805 0.672422 0.034 Uiso 1 1 calc R U . . .
C63 C 0.4938(3) 0.1606(3) 0.5948(3) 0.0253(14) Uani 1 1 d . . . . .
C64 C 0.6416(4) 0.2453(3) 0.7486(4) 0.0428(19) Uani 1 1 d . . . . .
C65 C 0.6327(4) 0.2083(4) 0.8072(4) 0.053(2) Uani 1 1 d . . . . .
H65A H 0.678067 0.214325 0.849465 0.080 Uiso 1 1 calc R U . . .
H65B H 0.590147 0.227059 0.812248 0.080 Uiso 1 1 calc R U . . .
H65C H 0.624445 0.160363 0.796716 0.080 Uiso 1 1 calc R U . . .
C66 C 0.6560(4) 0.3201(4) 0.7690(5) 0.063(3) Uani 1 1 d . . . . .
H66A H 0.702139 0.324240 0.810938 0.094 Uiso 1 1 calc R U . . .
H66B H 0.660799 0.345463 0.732998 0.094 Uiso 1 1 calc R U . . .
H66C H 0.614369 0.337980 0.776105 0.094 Uiso 1 1 calc R U . . .
C67 C 0.7101(4) 0.2178(3) 0.7437(4) 0.0445(19) Uani 1 1 d . . . . .
H67A H 0.754178 0.225454 0.786603 0.067 Uiso 1 1 calc R U . . .
H67B H 0.703859 0.169544 0.734337 0.067 Uiso 1 1 calc R U . . .
H67C H 0.716306 0.240677 0.707169 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4868(4) 0.0919(3) 0.5605(3) 0.0296(15) Uani 1 1 d . . . . .
H68A H 0.505403 0.056183 0.595219 0.035 Uiso 1 1 calc R U . . .
H68B H 0.433789 0.082527 0.530294 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5030(4) 0.3028(3) 0.4692(4) 0.0323(16) Uani 1 1 d . . . . .
C72 C 0.4869(4) 0.3705(3) 0.4495(4) 0.051(2) Uani 1 1 d . . . . .
H72 H 0.438403 0.383748 0.417680 0.061 Uiso 1 1 calc R U . . .
C73 C 0.5431(5) 0.4168(4) 0.4775(4) 0.055(2) Uani 1 1 d . . . . .
H73 H 0.533046 0.462461 0.464131 0.067 Uiso 1 1 calc R U . . .
C74 C 0.6123(4) 0.3995(3) 0.5236(4) 0.049(2) Uani 1 1 d . . . . .
C75 C 0.6283(4) 0.3321(4) 0.5419(5) 0.057(2) Uani 1 1 d . . . . .
H75 H 0.676928 0.319079 0.573557 0.068 Uiso 1 1 calc R U . . .
C76 C 0.5731(4) 0.2848(4) 0.5139(4) 0.048(2) Uani 1 1 d . . . . .
H76 H 0.584080 0.238893 0.525769 0.057 Uiso 1 1 calc R U . . .
C77 C 0.6719(5) 0.4507(4) 0.5547(5) 0.066(3) Uani 1 1 d D . . . .
C81 C 0.1567(4) 0.3189(3) 0.4394(4) 0.0367(17) Uani 1 1 d . . . . .
C82 C 0.1813(4) 0.3859(3) 0.4500(4) 0.046(2) Uani 1 1 d . . . . .
H82 H 0.231990 0.396136 0.478150 0.055 Uiso 1 1 calc R U . . .
C83 C 0.1303(5) 0.4371(4) 0.4186(4) 0.055(2) Uani 1 1 d . . . . .
H83 H 0.146015 0.482598 0.426605 0.066 Uiso 1 1 calc R U . . .
C84 C 0.0587(5) 0.4224(4) 0.3770(5) 0.060(2) Uani 1 1 d . . . . .
C85 C 0.0334(5) 0.3555(5) 0.3673(5) 0.072(3) Uani 1 1 d . . . . .
H85 H -0.017469 0.345570 0.339227 0.086 Uiso 1 1 calc R U . . .
C86 C 0.0836(4) 0.3041(4) 0.3991(5) 0.058(2) Uani 1 1 d . . . . .
H86 H 0.067217 0.258829 0.393012 0.070 Uiso 1 1 calc R U . . .
N1 N 0.4457(3) 0.2561(2) 0.4422(3) 0.0246(12) Uani 1 1 d . . . . .
N2 N 0.2078(3) 0.2676(2) 0.4668(3) 0.0301(13) Uani 1 1 d . . . . .
O1 O 0.4231(2) 0.12119(18) 0.4209(2) 0.0258(10) Uani 1 1 d . . . . .
O2 O 0.4856(2) 0.19958(18) 0.3348(2) 0.0239(9) Uani 1 1 d . . . . .
O3 O 0.3355(2) 0.22064(18) 0.3265(2) 0.0246(10) Uani 1 1 d . . . . .
O4 O 0.2714(2) 0.20173(18) 0.4022(2) 0.0254(10) Uani 1 1 d . . . . .
O5 O 0.2193(2) 0.13188(18) 0.4868(2) 0.0281(10) Uani 1 1 d . . . . .
O6 O 0.1620(2) 0.2120(2) 0.5736(2) 0.0317(11) Uani 1 1 d . . . . .
O7 O 0.3137(2) 0.22555(18) 0.5829(2) 0.0243(10) Uani 1 1 d . . . . .
O8 O 0.3772(2) 0.19791(18) 0.5070(2) 0.0235(9) Uani 1 1 d . . . . .
C87 C 0.0035(6) 0.4801(5) 0.3391(6) 0.096(4) Uani 1 1 d D U . . .
F1A F 0.7351(6) 0.4289(6) 0.6007(6) 0.0885(15) Uiso 0.476(5) 1 d D U P B 1
F2A F 0.6864(7) 0.4815(6) 0.5083(6) 0.0885(15) Uiso 0.476(5) 1 d D U P B 1
F3A F 0.6485(6) 0.5007(6) 0.5813(6) 0.0885(15) Uiso 0.476(5) 1 d D U P B 1
F1B F 0.7350(6) 0.4343(5) 0.5516(6) 0.0885(15) Uiso 0.524(5) 1 d D U P B 2
F2B F 0.6525(6) 0.5105(5) 0.5265(6) 0.0885(15) Uiso 0.524(5) 1 d D U P B 2
F3B F 0.6933(6) 0.4575(6) 0.6209(5) 0.0885(15) Uiso 0.524(5) 1 d D U P B 2
F4A F 0.0348(5) 0.5213(5) 0.3112(5) 0.0973(16) Uiso 0.684(6) 1 d D U P C 1
F5A F -0.0071(5) 0.5170(5) 0.3834(5) 0.0973(16) Uiso 0.684(6) 1 d D U P C 1
F6A F -0.0602(5) 0.4568(4) 0.2962(5) 0.0973(16) Uiso 0.684(6) 1 d D U P C 1
F4B F -0.0290(11) 0.4721(10) 0.2757(8) 0.0973(16) Uiso 0.316(6) 1 d D U P C 2
F5B F 0.0362(10) 0.5399(8) 0.3553(10) 0.0973(16) Uiso 0.316(6) 1 d D U P C 2
F6B F -0.0445(10) 0.4821(10) 0.3672(10) 0.0973(16) Uiso 0.316(6) 1 d D U P C 2
V1 V 0.37848(6) 0.20000(5) 0.41586(5) 0.0235(3) Uani 1 1 d . . . . .
V2 V 0.26996(6) 0.20677(5) 0.49297(6) 0.0246(3) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 C1 C6 120.1(6) . . ?
O1 C1 C2 119.4(6) . . ?
C6 C1 C2 120.5(6) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C68 121.1(6) . . ?
C1 C2 C68 120.4(6) . . ?
C4 C3 C2 123.1(7) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 116.2(6) . . ?
C3 C4 C7 124.4(7) . . ?
C5 C4 C7 119.4(6) . . ?
C6 C5 C4 122.5(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 C11 120.3(6) . . ?
C1 C6 C11 120.3(6) . . ?
C4 C7 C8 112.5(6) . . ?
C4 C7 C9 111.5(6) . . ?
C8 C7 C9 108.1(6) . . ?
C4 C7 C10 108.4(6) . . ?
C8 C7 C10 108.7(7) . . ?
C9 C7 C10 107.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C6 108.5(5) . . ?
O2 C11 H11A 110.0 . . ?
C6 C11 H11A 110.0 . . ?
O2 C11 H11B 110.0 . . ?
C6 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
O2 C12 C14 107.3(5) . . ?
O2 C12 H12A 110.3 . . ?
C14 C12 H12A 110.3 . . ?
O2 C12 H12B 110.3 . . ?
C14 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
O3 C13 C14 119.4(5) . . ?
O3 C13 C18 118.3(5) . . ?
C14 C13 C18 122.2(5) . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 C12 119.6(5) . . ?
C15 C14 C12 122.0(5) . . ?
C14 C15 C16 122.1(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 117.4(5) . . ?
C17 C16 C19 121.8(5) . . ?
C15 C16 C19 120.7(5) . . ?
C16 C17 C18 123.0(5) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C13 116.8(5) . . ?
C17 C18 C23 123.0(5) . . ?
C13 C18 C23 120.2(5) . . ?
C20 C19 C16 112.7(5) . . ?
C20 C19 C21 108.5(6) . . ?
C16 C19 C21 110.6(5) . . ?
C20 C19 C22 108.6(5) . . ?
C16 C19 C22 108.0(5) . . ?
C21 C19 C22 108.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 114.3(5) . . ?
C18 C23 H23A 108.7 . . ?
C25 C23 H23A 108.7 . . ?
C18 C23 H23B 108.7 . . ?
C25 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O4 C24 C29 119.4(5) . . ?
O4 C24 C25 120.1(5) . . ?
C29 C24 C25 120.5(6) . . ?
C26 C25 C24 118.1(6) . . ?
C26 C25 C23 119.6(6) . . ?
C24 C25 C23 122.3(6) . . ?
C25 C26 C27 123.4(6) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 116.6(7) . . ?
C26 C27 C30 123.9(7) . . ?
C28 C27 C30 119.5(7) . . ?
C29 C28 C27 122.8(7) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C24 C29 C28 118.5(6) . . ?
C24 C29 C34 123.5(6) . . ?
C28 C29 C34 117.9(6) . . ?
C31 C30 C33 109.8(9) . . ?
C31 C30 C27 109.8(8) . . ?
C33 C30 C27 109.7(7) . . ?
C31 C30 C32 110.2(8) . . ?
C33 C30 C32 107.1(8) . . ?
C27 C30 C32 110.2(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 C36 110.7(5) . . ?
C29 C34 H34A 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O5 C35 C36 119.7(6) . . ?
O5 C35 C40 119.3(6) . . ?
C36 C35 C40 121.0(6) . . ?
C37 C36 C35 118.5(6) . . ?
C37 C36 C34 121.3(6) . . ?
C35 C36 C34 120.2(6) . . ?
C36 C37 C38 122.0(7) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 117.3(6) . . ?
C39 C38 C41 122.4(7) . . ?
C37 C38 C41 120.3(7) . . ?
C40 C39 C38 122.3(7) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C35 118.9(6) . . ?
C39 C40 C45 121.9(6) . . ?
C35 C40 C45 119.2(6) . . ?
C44 C41 C42 108.6(7) . . ?
C44 C41 C38 113.7(7) . . ?
C42 C41 C38 109.9(6) . . ?
C44 C41 C43 108.7(7) . . ?
C42 C41 C43 106.6(8) . . ?
C38 C41 C43 109.1(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C40 109.2(5) . . ?
O6 C45 H45A 109.8 . . ?
C40 C45 H45A 109.8 . . ?
O6 C45 H45B 109.8 . . ?
C40 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
O6 C46 C48 109.1(5) . . ?
O6 C46 H46A 109.9 . . ?
C48 C46 H46A 109.9 . . ?
O6 C46 H46B 109.9 . . ?
C48 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
O7 C47 C48 119.5(5) . . ?
O7 C47 C52 117.9(5) . . ?
C48 C47 C52 122.6(5) . . ?
C47 C48 C49 118.3(6) . . ?
C47 C48 C46 119.6(5) . . ?
C49 C48 C46 122.1(6) . . ?
C48 C49 C50 122.0(6) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 118.2(6) . . ?
C51 C50 C53 119.8(6) . . ?
C49 C50 C53 122.0(6) . . ?
C50 C51 C52 122.2(6) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 116.6(5) . . ?
C47 C52 C57 120.1(5) . . ?
C51 C52 C57 123.2(5) . . ?
C54B C53 C56B 113.1(17) . . ?
C56A C53 C50 110.6(7) . . ?
C54B C53 C50 111.1(10) . . ?
C56B C53 C50 111.8(14) . . ?
C56A C53 C54A 110.2(9) . . ?
C50 C53 C54A 110.2(7) . . ?
C56A C53 C55A 105.7(9) . . ?
C50 C53 C55A 111.8(7) . . ?
C54A C53 C55A 108.2(8) . . ?
C54B C53 C55B 112.2(14) . . ?
C56B C53 C55B 97.2(17) . . ?
C50 C53 C55B 110.7(10) . . ?
C53 C54A H54A 109.5 . . ?
C53 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53 C55A H55A 109.5 . . ?
C53 C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C53 C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53 C56A H56A 109.5 . . ?
C53 C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C53 C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53 C54B H54D 109.5 . . ?
C53 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53 C55B H55D 109.5 . . ?
C53 C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53 C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53 C56B H56D 109.5 . . ?
C53 C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53 C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C52 C57 C59 114.5(5) . . ?
C52 C57 H57A 108.6 . . ?
C59 C57 H57A 108.6 . . ?
C52 C57 H57B 108.6 . . ?
C59 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
O8 C58 C63 120.7(5) . . ?
O8 C58 C59 120.9(5) . . ?
C63 C58 C59 118.4(6) . . ?
C60 C59 C58 118.9(5) . . ?
C60 C59 C57 118.9(5) . . ?
C58 C59 C57 122.3(5) . . ?
C59 C60 C61 123.1(5) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 H60 118.5 . . ?
C62 C61 C60 115.7(6) . . ?
C62 C61 C64 120.2(6) . . ?
C60 C61 C64 124.1(6) . . ?
C63 C62 C61 123.5(6) . . ?
C63 C62 H62 118.2 . . ?
C61 C62 H62 118.2 . . ?
C62 C63 C58 120.4(5) . . ?
C62 C63 C68 118.4(5) . . ?
C58 C63 C68 121.0(6) . . ?
C61 C64 C67 112.6(6) . . ?
C61 C64 C66 112.3(6) . . ?
C67 C64 C66 108.0(6) . . ?
C61 C64 C65 108.4(6) . . ?
C67 C64 C65 108.7(6) . . ?
C66 C64 C65 106.7(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C2 C68 C63 110.1(5) . . ?
C2 C68 H68A 109.6 . . ?
C63 C68 H68A 109.6 . . ?
C2 C68 H68B 109.6 . . ?
C63 C68 H68B 109.6 . . ?
H68A C68 H68B 108.2 . . ?
C76 C71 N1 121.7(6) . . ?
C76 C71 C72 119.9(6) . . ?
N1 C71 C72 118.4(6) . . ?
C73 C72 C71 118.2(7) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C74 C73 C72 122.1(7) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C75 119.3(7) . . ?
C73 C74 C77 121.3(7) . . ?
C75 C74 C77 119.4(7) . . ?
C76 C75 C74 119.5(7) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C71 C76 C75 120.8(7) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
F1A C77 F2A 106.9(9) . . ?
F2B C77 F1B 106.7(8) . . ?
F2B C77 F3B 108.0(8) . . ?
F1B C77 F3B 103.0(9) . . ?
F1A C77 F3A 108.3(10) . . ?
F2A C77 F3A 103.2(8) . . ?
F1A C77 C74 115.9(8) . . ?
F2B C77 C74 113.1(8) . . ?
F2A C77 C74 111.4(9) . . ?
F1B C77 C74 113.1(8) . . ?
F3B C77 C74 112.2(8) . . ?
F3A C77 C74 110.3(8) . . ?
C86 C81 N2 119.9(6) . . ?
C86 C81 C82 120.5(6) . . ?
N2 C81 C82 119.5(6) . . ?
C83 C82 C81 119.2(7) . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C84 C83 C82 120.3(8) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.8(7) . . ?
C83 C84 C87 119.6(8) . . ?
C85 C84 C87 119.6(8) . . ?
C86 C85 C84 119.2(8) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C81 C86 C85 119.9(8) . . ?
C81 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C71 N1 V1 175.9(5) . . ?
C81 N2 V2 174.5(5) . . ?
C1 O1 V1 127.2(3) . . ?
C11 O2 C12 111.6(4) . . ?
C13 O3 V1 123.8(4) . . ?
C24 O4 V2 119.1(3) . . ?
C24 O4 V1 128.8(4) . . ?
V2 O4 V1 109.14(19) . . ?
C35 O5 V2 130.6(4) . . ?
C45 O6 C46 112.8(5) . . ?
C47 O7 V2 122.3(4) . . ?
C58 O8 V1 120.9(3) . . ?
C58 O8 V2 127.2(3) . . ?
V1 O8 V2 108.65(19) . . ?
F6A C87 F5A 108.3(9) . . ?
F4B C87 F5B 111.2(13) . . ?
F6A C87 F4A 113.3(11) . . ?
F5A C87 F4A 105.0(9) . . ?
F4B C87 F6B 112.6(13) . . ?
F5B C87 F6B 102.4(11) . . ?
F4B C87 C84 113.5(12) . . ?
F6A C87 C84 111.4(9) . . ?
F5A C87 C84 108.9(10) . . ?
F5B C87 C84 111.6(12) . . ?
F4A C87 C84 109.6(8) . . ?
F6B C87 C84 104.8(12) . . ?
N1 V1 O1 105.5(2) . . ?
N1 V1 O3 98.8(2) . . ?
O1 V1 O3 104.60(18) . . ?
N1 V1 O8 91.6(2) . . ?
O1 V1 O8 98.31(18) . . ?
O3 V1 O8 151.16(17) . . ?
N1 V1 O4 133.4(2) . . ?
O1 V1 O4 119.39(17) . . ?
O3 V1 O4 82.49(17) . . ?
O8 V1 O4 70.99(16) . . ?
N2 V2 O5 105.9(2) . . ?
N2 V2 O7 99.0(2) . . ?
O5 V2 O7 103.95(19) . . ?
N2 V2 O4 91.6(2) . . ?
O5 V2 O4 97.97(18) . . ?
O7 V2 O4 151.87(17) . . ?
N2 V2 O8 134.4(2) . . ?
O5 V2 O8 117.79(17) . . ?
O7 V2 O8 83.26(17) . . ?
O4 V2 O8 70.92(16) . . ?
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
C1 O1 1.352(7) . ?
C1 C6 1.391(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.393(8) . ?
C2 C68 1.504(8) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(9) . ?
C4 C7 1.510(9) . ?
C5 C6 1.370(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.498(9) . ?
C7 C8 1.522(11) . ?
C7 C9 1.528(9) . ?
C7 C10 1.558(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.421(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.422(7) . ?
C12 C14 1.496(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.357(7) . ?
C13 C14 1.375(8) . ?
C13 C18 1.410(8) . ?
C14 C15 1.394(8) . ?
C15 C16 1.395(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 C19 1.523(8) . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C23 1.504(8) . ?
C19 C20 1.504(9) . ?
C19 C21 1.524(9) . ?
C19 C22 1.556(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.516(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O4 1.380(7) . ?
C24 C29 1.386(9) . ?
C24 C25 1.414(9) . ?
C25 C26 1.376(9) . ?
C26 C27 1.383(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(10) . ?
C27 C30 1.530(11) . ?
C28 C29 1.389(9) . ?
C28 H28 0.9500 . ?
C29 C34 1.514(9) . ?
C30 C31 1.512(15) . ?
C30 C33 1.530(12) . ?
C30 C32 1.566(12) . ?
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 C36 1.516(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.360(7) . ?
C35 C36 1.385(9) . ?
C35 C40 1.395(9) . ?
C36 C37 1.380(9) . ?
C37 C38 1.406(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(10) . ?
C38 C41 1.528(9) . ?
C39 C40 1.371(9) . ?
C39 H39 0.9500 . ?
C40 C45 1.489(10) . ?
C41 C44 1.475(11) . ?
C41 C42 1.525(12) . ?
C41 C43 1.536(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.429(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O6 1.437(8) . ?
C46 C48 1.491(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O7 1.360(7) . ?
C47 C48 1.381(8) . ?
C47 C52 1.404(8) . ?
C48 C49 1.386(9) . ?
C49 C50 1.396(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(9) . ?
C50 C53 1.532(9) . ?
C51 C52 1.415(8) . ?
C51 H51 0.9500 . ?
C52 C57 1.503(8) . ?
C53 C56A 1.471(14) . ?
C53 C54B 1.48(2) . ?
C53 C56B 1.50(3) . ?
C53 C54A 1.550(14) . ?
C53 C55A 1.554(14) . ?
C53 C55B 1.56(3) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57 C59 1.519(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O8 1.364(7) . ?
C58 C63 1.398(8) . ?
C58 C59 1.419(8) . ?
C59 C60 1.374(9) . ?
C60 C61 1.407(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(8) . ?
C61 C64 1.501(9) . ?
C62 C63 1.354(9) . ?
C62 H62 0.9500 . ?
C63 C68 1.541(8) . ?
C64 C67 1.522(9) . ?
C64 C66 1.548(9) . ?
C64 C65 1.563(11) . ?
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 0.9900 . ?
C68 H68B 0.9900 . ?
C71 C76 1.361(10) . ?
C71 N1 1.392(8) . ?
C71 C72 1.410(9) . ?
C72 C73 1.374(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.353(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.400(10) . ?
C74 C77 1.488(11) . ?
C75 C76 1.374(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 F1A 1.299(11) . ?
C77 F2B 1.320(11) . ?
C77 F2A 1.326(11) . ?
C77 F1B 1.334(11) . ?
C77 F3B 1.335(11) . ?
C77 F3A 1.341(11) . ?
C81 C86 1.367(10) . ?
C81 N2 1.382(8) . ?
C81 C82 1.407(10) . ?
C82 C83 1.391(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.350(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.411(12) . ?
C84 C87 1.557(13) . ?
C85 C86 1.389(11) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N1 V1 1.645(5) . ?
N2 V2 1.649(5) . ?
O1 V1 1.786(4) . ?
O3 V1 1.815(4) . ?
O4 V2 2.015(4) . ?
O4 V1 2.028(4) . ?
O5 V2 1.775(4) . ?
O7 V2 1.818(4) . ?
O8 V1 2.019(4) . ?
O8 V2 2.036(4) . ?
C87 F4B 1.265(14) . ?
C87 F6A 1.294(11) . ?
C87 F5A 1.311(11) . ?
C87 F5B 1.330(14) . ?
C87 F4A 1.335(11) . ?
C87 F6B 1.353(14) . ?
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
O1 C1 C2 C3 -176.4(5) . . . . ?
C6 C1 C2 C3 2.9(8) . . . . ?
O1 C1 C2 C68 -3.6(7) . . . . ?
C6 C1 C2 C68 175.6(5) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C68 C2 C3 C4 -171.5(5) . . . . ?
C2 C3 C4 C5 -3.8(8) . . . . ?
C2 C3 C4 C7 174.0(5) . . . . ?
C3 C4 C5 C6 2.5(8) . . . . ?
C7 C4 C5 C6 -175.4(5) . . . . ?
C4 C5 C6 C1 1.4(8) . . . . ?
C4 C5 C6 C11 177.9(5) . . . . ?
O1 C1 C6 C5 175.1(5) . . . . ?
C2 C1 C6 C5 -4.1(8) . . . . ?
O1 C1 C6 C11 -1.5(8) . . . . ?
C2 C1 C6 C11 179.3(5) . . . . ?
C3 C4 C7 C8 3.3(9) . . . . ?
C5 C4 C7 C8 -179.1(6) . . . . ?
C3 C4 C7 C9 124.9(7) . . . . ?
C5 C4 C7 C9 -57.4(8) . . . . ?
C3 C4 C7 C10 -116.9(7) . . . . ?
C5 C4 C7 C10 60.8(8) . . . . ?
C5 C6 C11 O2 -101.3(6) . . . . ?
C1 C6 C11 O2 75.2(6) . . . . ?
O3 C13 C14 C15 179.3(5) . . . . ?
C18 C13 C14 C15 -2.9(9) . . . . ?
O3 C13 C14 C12 0.9(9) . . . . ?
C18 C13 C14 C12 178.7(6) . . . . ?
O2 C12 C14 C13 -69.6(7) . . . . ?
O2 C12 C14 C15 112.0(6) . . . . ?
C13 C14 C15 C16 2.9(10) . . . . ?
C12 C14 C15 C16 -178.7(6) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C14 C15 C16 C19 175.8(6) . . . . ?
C15 C16 C17 C18 0.7(10) . . . . ?
C19 C16 C17 C18 -176.9(6) . . . . ?
C16 C17 C18 C13 -0.7(9) . . . . ?
C16 C17 C18 C23 177.3(6) . . . . ?
O3 C13 C18 C17 179.7(5) . . . . ?
C14 C13 C18 C17 1.8(9) . . . . ?
O3 C13 C18 C23 1.6(8) . . . . ?
C14 C13 C18 C23 -176.2(6) . . . . ?
C17 C16 C19 C20 -165.4(6) . . . . ?
C15 C16 C19 C20 17.1(9) . . . . ?
C17 C16 C19 C21 -43.8(9) . . . . ?
C15 C16 C19 C21 138.8(6) . . . . ?
C17 C16 C19 C22 74.6(8) . . . . ?
C15 C16 C19 C22 -102.9(7) . . . . ?
C17 C18 C23 C25 126.8(6) . . . . ?
C13 C18 C23 C25 -55.3(8) . . . . ?
O4 C24 C25 C26 -176.7(6) . . . . ?
C29 C24 C25 C26 2.6(9) . . . . ?
O4 C24 C25 C23 2.3(9) . . . . ?
C29 C24 C25 C23 -178.4(6) . . . . ?
C18 C23 C25 C26 -83.8(7) . . . . ?
C18 C23 C25 C24 97.3(7) . . . . ?
C24 C25 C26 C27 -1.9(10) . . . . ?
C23 C25 C26 C27 179.1(6) . . . . ?
C25 C26 C27 C28 -0.4(11) . . . . ?
C25 C26 C27 C30 -179.1(8) . . . . ?
C26 C27 C28 C29 2.2(11) . . . . ?
C30 C27 C28 C29 -179.0(8) . . . . ?
O4 C24 C29 C28 178.3(6) . . . . ?
C25 C24 C29 C28 -0.9(10) . . . . ?
O4 C24 C29 C34 2.0(9) . . . . ?
C25 C24 C29 C34 -177.2(6) . . . . ?
C27 C28 C29 C24 -1.5(11) . . . . ?
C27 C28 C29 C34 175.0(7) . . . . ?
C26 C27 C30 C31 106.9(9) . . . . ?
C28 C27 C30 C31 -71.8(9) . . . . ?
C26 C27 C30 C33 -132.4(9) . . . . ?
C28 C27 C30 C33 49.0(12) . . . . ?
C26 C27 C30 C32 -14.7(12) . . . . ?
C28 C27 C30 C32 166.6(8) . . . . ?
C24 C29 C34 C36 98.1(7) . . . . ?
C28 C29 C34 C36 -78.2(8) . . . . ?
O5 C35 C36 C37 178.3(5) . . . . ?
C40 C35 C36 C37 -0.5(8) . . . . ?
O5 C35 C36 C34 -4.3(8) . . . . ?
C40 C35 C36 C34 176.8(5) . . . . ?
C29 C34 C36 C37 88.5(7) . . . . ?
C29 C34 C36 C35 -88.7(7) . . . . ?
C35 C36 C37 C38 1.2(9) . . . . ?
C34 C36 C37 C38 -176.1(5) . . . . ?
C36 C37 C38 C39 -1.3(9) . . . . ?
C36 C37 C38 C41 179.1(6) . . . . ?
C37 C38 C39 C40 0.8(9) . . . . ?
C41 C38 C39 C40 -179.7(6) . . . . ?
C38 C39 C40 C35 -0.2(9) . . . . ?
C38 C39 C40 C45 179.4(6) . . . . ?
O5 C35 C40 C39 -178.9(5) . . . . ?
C36 C35 C40 C39 0.0(8) . . . . ?
O5 C35 C40 C45 1.5(8) . . . . ?
C36 C35 C40 C45 -179.6(5) . . . . ?
C39 C38 C41 C44 0.7(10) . . . . ?
C37 C38 C41 C44 -179.7(7) . . . . ?
C39 C38 C41 C42 122.7(8) . . . . ?
C37 C38 C41 C42 -57.8(9) . . . . ?
C39 C38 C41 C43 -120.8(8) . . . . ?
C37 C38 C41 C43 58.7(9) . . . . ?
C39 C40 C45 O6 -106.1(6) . . . . ?
C35 C40 C45 O6 73.5(7) . . . . ?
O7 C47 C48 C49 -179.3(6) . . . . ?
C52 C47 C48 C49 0.2(10) . . . . ?
O7 C47 C48 C46 1.2(9) . . . . ?
C52 C47 C48 C46 -179.2(6) . . . . ?
O6 C46 C48 C47 -68.1(8) . . . . ?
O6 C46 C48 C49 112.5(7) . . . . ?
C47 C48 C49 C50 0.5(10) . . . . ?
C46 C48 C49 C50 179.9(6) . . . . ?
C48 C49 C50 C51 -1.0(10) . . . . ?
C48 C49 C50 C53 177.5(7) . . . . ?
C49 C50 C51 C52 0.8(10) . . . . ?
C53 C50 C51 C52 -177.7(6) . . . . ?
O7 C47 C52 C51 179.2(5) . . . . ?
C48 C47 C52 C51 -0.4(9) . . . . ?
O7 C47 C52 C57 2.4(9) . . . . ?
C48 C47 C52 C57 -177.2(6) . . . . ?
C50 C51 C52 C47 -0.2(10) . . . . ?
C50 C51 C52 C57 176.5(6) . . . . ?
C51 C50 C53 C56A -67.6(11) . . . . ?
C49 C50 C53 C56A 113.9(10) . . . . ?
C51 C50 C53 C54B 86.7(15) . . . . ?
C49 C50 C53 C54B -91.7(15) . . . . ?
C51 C50 C53 C56B -145.9(19) . . . . ?
C49 C50 C53 C56B 36(2) . . . . ?
C51 C50 C53 C54A 54.5(10) . . . . ?
C49 C50 C53 C54A -124.0(9) . . . . ?
C51 C50 C53 C55A 174.8(9) . . . . ?
C49 C50 C53 C55A -3.7(11) . . . . ?
C51 C50 C53 C55B -38.7(16) . . . . ?
C49 C50 C53 C55B 142.9(15) . . . . ?
C47 C52 C57 C59 -54.4(8) . . . . ?
C51 C52 C57 C59 129.0(6) . . . . ?
O8 C58 C59 C60 -178.2(5) . . . . ?
C63 C58 C59 C60 2.0(9) . . . . ?
O8 C58 C59 C57 1.5(9) . . . . ?
C63 C58 C59 C57 -178.4(5) . . . . ?
C52 C57 C59 C60 -82.2(7) . . . . ?
C52 C57 C59 C58 98.1(7) . . . . ?
C58 C59 C60 C61 -3.5(9) . . . . ?
C57 C59 C60 C61 176.8(6) . . . . ?
C59 C60 C61 C62 2.3(9) . . . . ?
C59 C60 C61 C64 -177.2(6) . . . . ?
C60 C61 C62 C63 0.4(9) . . . . ?
C64 C61 C62 C63 180.0(6) . . . . ?
C61 C62 C63 C58 -1.8(10) . . . . ?
C61 C62 C63 C68 173.6(6) . . . . ?
O8 C58 C63 C62 -179.3(5) . . . . ?
C59 C58 C63 C62 0.6(9) . . . . ?
O8 C58 C63 C68 5.4(9) . . . . ?
C59 C58 C63 C68 -174.7(5) . . . . ?
C62 C61 C64 C67 47.6(9) . . . . ?
C60 C61 C64 C67 -132.9(7) . . . . ?
C62 C61 C64 C66 169.7(7) . . . . ?
C60 C61 C64 C66 -10.8(10) . . . . ?
C62 C61 C64 C65 -72.7(8) . . . . ?
C60 C61 C64 C65 106.8(7) . . . . ?
C3 C2 C68 C63 79.6(7) . . . . ?
C1 C2 C68 C63 -92.9(6) . . . . ?
C62 C63 C68 C2 -80.3(7) . . . . ?
C58 C63 C68 C2 95.2(7) . . . . ?
C76 C71 C72 C73 -1.3(12) . . . . ?
N1 C71 C72 C73 178.4(7) . . . . ?
C71 C72 C73 C74 -0.9(13) . . . . ?
C72 C73 C74 C75 2.2(14) . . . . ?
C72 C73 C74 C77 -178.4(8) . . . . ?
C73 C74 C75 C76 -1.3(13) . . . . ?
C77 C74 C75 C76 179.3(8) . . . . ?
N1 C71 C76 C75 -177.5(7) . . . . ?
C72 C71 C76 C75 2.1(12) . . . . ?
C74 C75 C76 C71 -0.9(13) . . . . ?
C73 C74 C77 F1A 176.7(10) . . . . ?
C75 C74 C77 F1A -3.9(13) . . . . ?
C73 C74 C77 F2B -7.9(13) . . . . ?
C75 C74 C77 F2B 171.5(9) . . . . ?
C73 C74 C77 F2A -60.9(12) . . . . ?
C75 C74 C77 F2A 118.6(10) . . . . ?
C73 C74 C77 F1B -129.4(10) . . . . ?
C75 C74 C77 F1B 50.0(12) . . . . ?
C73 C74 C77 F3B 114.5(10) . . . . ?
C75 C74 C77 F3B -66.1(11) . . . . ?
C73 C74 C77 F3A 53.2(12) . . . . ?
C75 C74 C77 F3A -127.4(10) . . . . ?
C86 C81 C82 C83 -0.4(11) . . . . ?
N2 C81 C82 C83 176.0(7) . . . . ?
C81 C82 C83 C84 -2.0(12) . . . . ?
C82 C83 C84 C85 3.3(14) . . . . ?
C82 C83 C84 C87 -176.5(8) . . . . ?
C83 C84 C85 C86 -2.3(14) . . . . ?
C87 C84 C85 C86 177.5(9) . . . . ?
N2 C81 C86 C85 -175.0(8) . . . . ?
C82 C81 C86 C85 1.4(13) . . . . ?
C84 C85 C86 C81 -0.1(14) . . . . ?
C6 C1 O1 V1 -91.5(6) . . . . ?
C2 C1 O1 V1 87.8(6) . . . . ?
C6 C11 O2 C12 -164.3(5) . . . . ?
C14 C12 O2 C11 155.9(5) . . . . ?
C14 C13 O3 V1 101.2(6) . . . . ?
C18 C13 O3 V1 -76.7(6) . . . . ?
C29 C24 O4 V2 -80.1(6) . . . . ?
C25 C24 O4 V2 99.2(6) . . . . ?
C29 C24 O4 V1 121.5(5) . . . . ?
C25 C24 O4 V1 -59.2(7) . . . . ?
C36 C35 O5 V2 86.7(6) . . . . ?
C40 C35 O5 V2 -94.4(6) . . . . ?
C40 C45 O6 C46 -167.0(5) . . . . ?
C48 C46 O6 C45 152.4(5) . . . . ?
C48 C47 O7 V2 101.9(6) . . . . ?
C52 C47 O7 V2 -77.6(6) . . . . ?
C63 C58 O8 V1 -80.7(6) . . . . ?
C59 C58 O8 V1 99.5(5) . . . . ?
C63 C58 O8 V2 121.9(5) . . . . ?
C59 C58 O8 V2 -57.9(7) . . . . ?
C83 C84 C87 F4B 125.0(14) . . . . ?
C85 C84 C87 F4B -54.8(15) . . . . ?
C83 C84 C87 F6A 173.2(9) . . . . ?
C85 C84 C87 F6A -6.6(14) . . . . ?
C83 C84 C87 F5A -67.4(12) . . . . ?
C85 C84 C87 F5A 112.8(10) . . . . ?
C83 C84 C87 F5B -1.6(15) . . . . ?
C85 C84 C87 F5B 178.6(12) . . . . ?
C83 C84 C87 F4A 47.0(13) . . . . ?
C85 C84 C87 F4A -132.8(10) . . . . ?
C83 C84 C87 F6B -111.7(13) . . . . ?
C85 C84 C87 F6B 68.5(14) . . . . ?
C1 O1 V1 N1 11.3(5) . . . . ?
C1 O1 V1 O3 114.9(5) . . . . ?
C1 O1 V1 O8 -82.7(5) . . . . ?
C1 O1 V1 O4 -155.5(5) . . . . ?
C13 O3 V1 N1 -16.8(5) . . . . ?
C13 O3 V1 O1 -125.4(4) . . . . ?
C13 O3 V1 O8 93.1(5) . . . . ?
C13 O3 V1 O4 116.1(4) . . . . ?
C35 O5 V2 N2 11.0(6) . . . . ?
C35 O5 V2 O7 114.8(5) . . . . ?
C35 O5 V2 O4 -83.0(5) . . . . ?
C35 O5 V2 O8 -155.6(5) . . . . ?
C47 O7 V2 N2 -16.7(5) . . . . ?
C47 O7 V2 O5 -125.7(4) . . . . ?
C47 O7 V2 O4 94.1(5) . . . . ?
C47 O7 V2 O8 117.2(4) . . . . ?
