#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:19:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178559 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/67/4066761.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_4066761
loop_
_publ_author_name
'Jordan, Markus'
'Saak, Wolfgang'
'Haase, Detlev'
'Beckhaus, Rüdiger'
_publ_section_title
;
 Bridging Azines in the Coordination Sphere of Low-Valent Vanadocene
 Derivatives†
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5859
_journal_paper_doi               10.1021/om100612e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C186 H206 B3 F8 N6 V3'
_chemical_formula_weight         2862.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.8523(11)
_cell_length_b                   22.8523(11)
_cell_length_c                   18.2102(7)
_cell_measurement_temperature    153(2)
_cell_volume                     8235.8(6)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70703
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED (Stoe, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long needle'
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0608
_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)+(0.1064P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                6385
_reflns_number_total             10314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100612e_si_002.cif
_cod_data_source_block           26
_cod_original_sg_symbol_H-M      P3c1
_cod_database_code               4066761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z+1/2'
'-x+y, -x, z'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.30960(3) -0.04863(3) 0.0359(10) 0.03435(17) Uani 1 1 d . . .
N1A N 0.0641(3) 0.0570(3) -0.0132(11) 0.0229(13) Uiso 0.50 1 d P A 1
C1A C 0.0540(3) -0.0065(3) -0.0124(12) 0.0227(15) Uiso 0.50 1 d P . 1
N1B N 0.0634(3) 0.0566(3) 0.0289(12) 0.0344(16) Uiso 0.50 1 d P . 2
C1B C 0.0544(4) -0.0056(4) 0.0299(12) 0.0369(19) Uiso 0.50 1 d P . 2
N2 N 0.22610(15) -0.03254(15) 0.0202(11) 0.0320(8) Uani 1 1 d . . .
C2 C 0.16383(19) -0.0854(2) 0.0043(11) 0.0385(10) Uani 1 1 d . . .
H2 H 0.1584 -0.1290 -0.0026 0.046 Uiso 1 1 calc R . .
C3 C 0.1084(2) -0.0769(2) -0.0022(11) 0.0560(14) Uani 1 1 d . . .
H3 H 0.0654 -0.1147 -0.0133 0.067 Uiso 1 1 calc R . .
C4 C 0.1146(2) -0.0144(2) 0.0072(11) 0.0693(19) Uani 1 1 d . . .
C5 C 0.1779(2) 0.0397(2) 0.0234(11) 0.0594(16) Uani 1 1 d . . .
H5 H 0.1838 0.0834 0.0318 0.071 Uiso 1 1 calc R . .
C6 C 0.2325(2) 0.0291(2) 0.0274(11) 0.0398(10) Uani 1 1 d . . .
H6 H 0.2762 0.0669 0.0354 0.048 Uiso 1 1 calc R . .
C7 C 0.3823(2) 0.0241(2) -0.0531(11) 0.0457(11) Uani 1 1 d . . .
C8 C 0.4046(2) -0.0221(3) -0.0326(11) 0.0470(12) Uani 1 1 d . . .
C9 C 0.3527(2) -0.0893(2) -0.0516(11) 0.0446(11) Uani 1 1 d . . .
C10 C 0.2988(2) -0.0844(2) -0.0851(11) 0.0408(10) Uani 1 1 d . . .
C11 C 0.3187(2) -0.0140(3) -0.0883(11) 0.0437(11) Uani 1 1 d . . .
C12 C 0.4246(3) 0.0997(3) -0.0483(11) 0.0681(16) Uani 1 1 d . . .
H12A H 0.4564 0.1167 -0.0895 0.102 Uiso 1 1 calc R . .
H12B H 0.4496 0.1124 -0.0020 0.102 Uiso 1 1 calc R . .
H12C H 0.3951 0.1195 -0.0505 0.102 Uiso 1 1 calc R . .
C13 C 0.4773(2) 0.0012(3) -0.0098(11) 0.0708(17) Uani 1 1 d . . .
H13A H 0.4821 -0.0383 0.0004 0.106 Uiso 1 1 calc R . .
H13B H 0.4884 0.0292 0.0345 0.106 Uiso 1 1 calc R . .
H13C H 0.5080 0.0277 -0.0496 0.106 Uiso 1 1 calc R . .
C14 C 0.3550(3) -0.1533(3) -0.0486(11) 0.0605(14) Uani 1 1 d . . .
H14A H 0.3687 -0.1618 -0.0965 0.091 Uiso 1 1 calc R . .
H14B H 0.3101 -0.1909 -0.0360 0.091 Uiso 1 1 calc R . .
H14C H 0.3876 -0.1494 -0.0111 0.091 Uiso 1 1 calc R . .
C15 C 0.2369(2) -0.1424(3) -0.1211(11) 0.0568(13) Uani 1 1 d . . .
H15A H 0.2489 -0.1506 -0.1702 0.085 Uiso 1 1 calc R . .
H15B H 0.2012 -0.1308 -0.1251 0.085 Uiso 1 1 calc R . .
H15C H 0.2208 -0.1833 -0.0912 0.085 Uiso 1 1 calc R . .
C16 C 0.2831(3) 0.0164(3) -0.1296(11) 0.0690(16) Uani 1 1 d . . .
H16A H 0.2981 0.0620 -0.1110 0.103 Uiso 1 1 calc R . .
H16B H 0.2342 -0.0118 -0.1226 0.103 Uiso 1 1 calc R . .
H16C H 0.2937 0.0187 -0.1820 0.103 Uiso 1 1 calc R . .
C17 C 0.2980(3) -0.0241(2) 0.1580(11) 0.0500(12) Uani 1 1 d . . .
C18 C 0.3638(3) -0.0141(3) 0.1482(11) 0.0527(13) Uani 1 1 d . . .
C19 C 0.3567(3) -0.0784(3) 0.1326(11) 0.0515(12) Uani 1 1 d . . .
C20 C 0.2860(3) -0.1275(2) 0.1294(11) 0.0462(11) Uani 1 1 d . . .
C21 C 0.2497(2) -0.0949(2) 0.1461(11) 0.0461(11) Uani 1 1 d . . .
C22 C 0.2812(4) 0.0277(3) 0.1864(11) 0.0708(17) Uani 1 1 d . . .
H22A H 0.2884 0.0325 0.2396 0.106 Uiso 1 1 calc R . .
H22B H 0.2339 0.0131 0.1754 0.106 Uiso 1 1 calc R . .
H22C H 0.3105 0.0713 0.1626 0.106 Uiso 1 1 calc R . .
C23 C 0.4270(3) 0.0519(3) 0.1641(11) 0.0757(18) Uani 1 1 d . . .
H23A H 0.4273 0.0878 0.1343 0.114 Uiso 1 1 calc R . .
H23B H 0.4667 0.0479 0.1522 0.114 Uiso 1 1 calc R . .
H23C H 0.4281 0.0630 0.2163 0.114 Uiso 1 1 calc R . .
C24 C 0.4131(3) -0.0953(4) 0.1368(11) 0.0804(19) Uani 1 1 d . . .
H24A H 0.4151 -0.1105 0.1866 0.121 Uiso 1 1 calc R . .
H24B H 0.4563 -0.0550 0.1249 0.121 Uiso 1 1 calc R . .
H24C H 0.4042 -0.1313 0.1016 0.121 Uiso 1 1 calc R . .
C25 C 0.2563(3) -0.2029(3) 0.1203(11) 0.0688(16) Uani 1 1 d . . .
H25A H 0.2434 -0.2249 0.1684 0.103 Uiso 1 1 calc R . .
H25B H 0.2900 -0.2119 0.0978 0.103 Uiso 1 1 calc R . .
H25C H 0.2163 -0.2208 0.0886 0.103 Uiso 1 1 calc R . .
C26 C 0.1750(3) -0.1307(3) 0.1608(11) 0.0656(16) Uani 1 1 d . . .
H26A H 0.1518 -0.1685 0.1264 0.098 Uiso 1 1 calc R . .
H26B H 0.1582 -0.0991 0.1541 0.098 Uiso 1 1 calc R . .
H26C H 0.1662 -0.1478 0.2112 0.098 Uiso 1 1 calc R . .
B1 B 0.3142(3) 0.0351(3) 0.4272(11) 0.0436(12) Uani 1 1 d . . .
C27A C 0.3769(3) 0.0950(3) 0.3810(11) 0.031(2) Uiso 0.50 1 d PG B 1
C28A C 0.4408(3) 0.1052(3) 0.3971(11) 0.045(2) Uiso 0.50 1 d PG B 1
H28A H 0.4456 0.0753 0.4296 0.055 Uiso 0.50 1 calc PR B 1
C29A C 0.4977(3) 0.1591(3) 0.3658(11) 0.060(3) Uiso 0.50 1 d PG B 1
H29A H 0.5413 0.1660 0.3768 0.073 Uiso 0.50 1 calc PR B 1
C30A C 0.4907(3) 0.2028(3) 0.3182(11) 0.055(2) Uiso 0.50 1 d PG B 1
H30A H 0.5296 0.2396 0.2968 0.066 Uiso 0.50 1 calc PR B 1
C31A C 0.4268(4) 0.1926(3) 0.3021(11) 0.062(3) Uiso 0.50 1 d PG B 1
H31A H 0.4220 0.2225 0.2696 0.075 Uiso 0.50 1 calc PR B 1
C32A C 0.3699(3) 0.1387(3) 0.3334(11) 0.046(2) Uiso 0.50 1 d PG B 1
H32A H 0.3263 0.1317 0.3224 0.056 Uiso 0.50 1 calc PR B 1
C33A C 0.2347(3) 0.0129(3) 0.3892(11) 0.042(3) Uiso 0.50 1 d PG B 1
C34A C 0.2168(3) 0.0627(3) 0.3931(11) 0.0358(19) Uiso 0.50 1 d PG B 1
H34A H 0.2473 0.1055 0.4138 0.043 Uiso 0.50 1 calc PR B 1
C35A C 0.1544(3) 0.0498(3) 0.3667(11) 0.049(2) Uiso 0.50 1 d PG B 1
H35A H 0.1422 0.0839 0.3693 0.059 Uiso 0.50 1 calc PR B 1
C36A C 0.1099(3) -0.0128(3) 0.3364(11) 0.053(2) Uiso 0.50 1 d PG B 1
H36A H 0.0673 -0.0216 0.3183 0.064 Uiso 0.50 1 calc PR B 1
C37A C 0.1278(3) -0.0626(3) 0.3326(11) 0.047(2) Uiso 0.50 1 d PG B 1
H37A H 0.0973 -0.1055 0.3119 0.056 Uiso 0.50 1 calc PR B 1
C38A C 0.1902(4) -0.0498(3) 0.3590(12) 0.046(3) Uiso 0.50 1 d PG B 1
H38A H 0.2024 -0.0838 0.3564 0.056 Uiso 0.50 1 calc PR B 1
C27B C 0.3913(3) 0.1007(4) 0.3918(11) 0.052(3) Uiso 0.50 1 d PG B 2
C28B C 0.4506(4) 0.1084(4) 0.4223(11) 0.058(3) Uiso 0.50 1 d PG B 2
H28B H 0.4485 0.0796 0.4610 0.070 Uiso 0.50 1 calc PR B 2
C29B C 0.5129(3) 0.1584(4) 0.3961(11) 0.064(3) Uiso 0.50 1 d PG B 2
H29B H 0.5534 0.1637 0.4169 0.076 Uiso 0.50 1 calc PR B 2
C30B C 0.5159(3) 0.2005(3) 0.3394(11) 0.064(3) Uiso 0.50 1 d PG B 2
H30B H 0.5585 0.2347 0.3215 0.076 Uiso 0.50 1 calc PR B 2
C31B C 0.4567(4) 0.1928(4) 0.3090(11) 0.072(3) Uiso 0.50 1 d PG B 2
H31B H 0.4588 0.2216 0.2702 0.086 Uiso 0.50 1 calc PR B 2
C32B C 0.3944(4) 0.1429(4) 0.3352(11) 0.062(3) Uiso 0.50 1 d PG B 2
H32B H 0.3539 0.1376 0.3143 0.075 Uiso 0.50 1 calc PR B 2
C33B C 0.2483(3) 0.0272(4) 0.3797(11) 0.044(3) Uiso 0.50 1 d PG B 2
C34B C 0.2395(4) 0.0826(3) 0.3693(11) 0.061(3) Uiso 0.50 1 d PG B 2
H34B H 0.2725 0.1258 0.3870 0.073 Uiso 0.50 1 calc PR B 2
C35B C 0.1826(4) 0.0748(4) 0.3329(12) 0.076(3) Uiso 0.50 1 d PG B 2
H35B H 0.1766 0.1127 0.3258 0.091 Uiso 0.50 1 calc PR B 2
C36B C 0.1344(4) 0.0116(4) 0.3069(12) 0.085(4) Uiso 0.50 1 d PG B 2
H36B H 0.0955 0.0063 0.2820 0.102 Uiso 0.50 1 calc PR B 2
C37B C 0.1431(4) -0.0438(3) 0.3173(12) 0.070(3) Uiso 0.50 1 d PG B 2
H37B H 0.1102 -0.0870 0.2996 0.084 Uiso 0.50 1 calc PR B 2
C38B C 0.2001(4) -0.0360(3) 0.3537(12) 0.045(3) Uiso 0.50 1 d PG B 2
H38B H 0.2060 -0.0739 0.3608 0.054 Uiso 0.50 1 calc PR B 2
C39 C 0.3216(2) -0.0327(2) 0.4251(11) 0.0459(11) Uani 1 1 d . B .
C40 C 0.3281(2) -0.0589(2) 0.3562(11) 0.0501(12) Uani 1 1 d . . .
H40 H 0.3290 -0.0357 0.3125 0.060 Uiso 1 1 calc R B .
C41 C 0.3333(3) -0.1166(3) 0.3506(11) 0.0573(14) Uani 1 1 d . B .
H41 H 0.3372 -0.1323 0.3035 0.069 Uiso 1 1 calc R . .
C42 C 0.3329(2) -0.1516(3) 0.4128(11) 0.0591(15) Uani 1 1 d . . .
H42 H 0.3358 -0.1915 0.4085 0.071 Uiso 1 1 calc R B .
C43 C 0.3283(2) -0.1285(3) 0.4799(11) 0.0552(14) Uani 1 1 d . B .
H43 H 0.3291 -0.1518 0.5228 0.066 Uiso 1 1 calc R . .
C44 C 0.3223(2) -0.0697(3) 0.4864(11) 0.0496(12) Uani 1 1 d . . .
H44 H 0.3186 -0.0549 0.5340 0.060 Uiso 1 1 calc R B .
C45 C 0.3088(2) 0.0583(2) 0.5112(11) 0.0428(11) Uani 1 1 d . B .
C46 C 0.2551(2) 0.0160(3) 0.5579(11) 0.0473(12) Uani 1 1 d . . .
H46 H 0.2233 -0.0278 0.5406 0.057 Uiso 1 1 calc R B .
C47 C 0.2458(3) 0.0344(3) 0.6286(11) 0.0563(14) Uani 1 1 d . B .
H47 H 0.2087 0.0034 0.6577 0.068 Uiso 1 1 calc R . .
C48 C 0.2902(3) 0.0970(3) 0.6553(11) 0.0584(13) Uani 1 1 d . . .
H48 H 0.2842 0.1104 0.7028 0.070 Uiso 1 1 calc R B .
C49 C 0.3442(3) 0.1406(3) 0.6116(11) 0.0635(15) Uani 1 1 d . B .
H49 H 0.3758 0.1841 0.6299 0.076 Uiso 1 1 calc R . .
C50 C 0.3532(2) 0.1225(2) 0.5425(11) 0.0501(12) Uani 1 1 d . . .
H50 H 0.3907 0.1542 0.5143 0.060 Uiso 1 1 calc R B .
F1A F 0.3153(6) -0.1033(6) -0.3149(12) 0.110(4) Uiso 0.50 1 d P C 1
F2A F 0.3657(4) -0.1374(4) -0.2317(11) 0.0695(18) Uiso 0.50 1 d P C 1
C51A C 0.3624(4) -0.0506(4) -0.2894(12) 0.075(5) Uiso 0.50 1 d PG C 1
C52A C 0.3939(4) -0.0734(3) -0.2413(12) 0.056(3) Uiso 0.50 1 d PG C 1
C53A C 0.4537(4) -0.0275(4) -0.2068(11) 0.048(2) Uiso 0.50 1 d PG C 1
H53A H 0.4752 -0.0431 -0.1739 0.058 Uiso 0.50 1 calc PR C 1
C54A C 0.4820(3) 0.0413(4) -0.2203(11) 0.044(2) Uiso 0.50 1 d PG C 1
H54A H 0.5229 0.0727 -0.1966 0.053 Uiso 0.50 1 calc PR C 1
C55A C 0.4505(4) 0.0641(3) -0.2684(11) 0.061(3) Uiso 0.50 1 d PG C 1
H55A H 0.4699 0.1111 -0.2776 0.073 Uiso 0.50 1 calc PR C 1
C56A C 0.3907(4) 0.0182(4) -0.3030(12) 0.054(4) Uiso 0.50 1 d PG C 1
H56A H 0.3692 0.0338 -0.3358 0.065 Uiso 0.50 1 calc PR C 1
F1B F 0.3068(4) -0.0861(5) -0.3198(11) 0.076(2) Uiso 0.50 1 d P D 2
F2B F 0.3974(6) -0.1109(6) -0.2119(13) 0.131(4) Uiso 0.50 1 d P D 2
C51B C 0.3739(4) -0.0379(4) -0.2899(12) 0.059(4) Uiso 0.50 1 d PG D 2
C52B C 0.4121(4) -0.0483(4) -0.2376(12) 0.061(3) Uiso 0.50 1 d PG D 2
C53B C 0.4718(4) 0.0061(6) -0.2117(11) 0.066(3) Uiso 0.50 1 d PG D 2
H53B H 0.4980 -0.0010 -0.1760 0.079 Uiso 0.50 1 calc PR D 2
C54B C 0.4932(4) 0.0708(5) -0.2380(12) 0.085(4) Uiso 0.50 1 d PG D 2
H54B H 0.5340 0.1079 -0.2203 0.102 Uiso 0.50 1 calc PR D 2
C55B C 0.4550(5) 0.0812(4) -0.2902(12) 0.085(4) Uiso 0.50 1 d PG D 2
H55B H 0.4696 0.1254 -0.3082 0.101 Uiso 0.50 1 calc PR D 2
C56B C 0.3953(5) 0.0268(5) -0.3162(12) 0.102(8) Uiso 0.50 1 d PG D 2
H56B H 0.3692 0.0339 -0.3519 0.122 Uiso 0.50 1 calc PR D 2
C57 C 0.0669(7) 0.0319(5) 0.1717(12) 0.204(6) Uiso 0.33 1 d PG E -1
C58 C 0.0365(5) 0.0681(8) 0.1713(12) 0.206(6) Uiso 0.33 1 d PG E -1
F3 F 0.1288(8) 0.0548(8) 0.1693(14) 0.158(6) Uiso 0.33 1 d PG E -1
F4 F 0.0676(8) 0.1295(8) 0.1685(15) 0.168(7) Uiso 0.33 1 d PG E -1
C57B C 0.0669(7) 0.0319(5) 0.1717(12) 0.204(6) Uiso 0.67 1 d PG . 2
H57B H 0.1149 0.0545 0.1722 0.245 Uiso 0.67 1 calc PR E 2
C58B C 0.0365(5) 0.0681(8) 0.1713(12) 0.206(6) Uiso 0.67 1 d PG E 2
H58B H 0.0619 0.1161 0.1708 0.248 Uiso 0.67 1 calc PR E 2
C59 C 0.6298(11) 0.3088(8) -0.2884(16) 0.113(3) Uiso 0.33 1 d PD F -1
H59A H 0.6449 0.3187 -0.2372 0.169 Uiso 0.33 1 calc PR F -1
H59B H 0.5972 0.3239 -0.2981 0.169 Uiso 0.33 1 calc PR F -1
H59C H 0.6688 0.3326 -0.3211 0.169 Uiso 0.33 1 calc PR F -1
C60 C 0.5960(11) 0.2322(7) -0.3019(13) 0.113(3) Uiso 0.33 1 d PD F -1
H60A H 0.5564 0.2080 -0.2691 0.135 Uiso 0.33 1 calc PR F -1
H60B H 0.6283 0.2165 -0.2908 0.135 Uiso 0.33 1 calc PR F -1
C61 C 0.5732(7) 0.2168(9) -0.3826(14) 0.113(3) Uiso 0.33 1 d PD F -1
H61A H 0.5818 0.2588 -0.4077 0.135 Uiso 0.33 1 calc PR F -1
H61B H 0.5242 0.1840 -0.3849 0.135 Uiso 0.33 1 calc PR F -1
C62 C 0.6128(7) 0.1873(7) -0.4211(14) 0.113(3) Uiso 0.33 1 d PD F -1
H62A H 0.6036 0.1449 -0.3965 0.135 Uiso 0.33 1 calc PR F -1
H62B H 0.5981 0.1767 -0.4730 0.135 Uiso 0.33 1 calc PR F -1
C63 C 0.6889(6) 0.2390(11) -0.4179(14) 0.113(3) Uiso 0.33 1 d PD F -1
H63A H 0.6978 0.2730 -0.3794 0.135 Uiso 0.33 1 calc PR F -1
H63B H 0.7144 0.2158 -0.4055 0.135 Uiso 0.33 1 calc PR F -1
C64 C 0.7123(10) 0.2742(11) -0.4930(16) 0.113(3) Uiso 0.33 1 d PD F -1
H64A H 0.7608 0.3071 -0.4911 0.169 Uiso 0.33 1 calc PR F -1
H64B H 0.6873 0.2974 -0.5048 0.169 Uiso 0.33 1 calc PR F -1
H64C H 0.7039 0.2404 -0.5309 0.169 Uiso 0.33 1 calc PR F -1
C65 C 0.3504(15) -0.307(2) 0.1451(2) 0.232(12) Uiso 0.33 1 d PD G -1
H65A H 0.3329 -0.3429 0.1819 0.349 Uiso 0.33 1 calc PR G -1
H65B H 0.3462 -0.2688 0.1636 0.349 Uiso 0.33 1 calc PR G -1
H65C H 0.3981 -0.2917 0.1354 0.349 Uiso 0.33 1 calc PR G -1
C66 C 0.3096(10) -0.3335(9) 0.0735(4) 0.232(12) Uiso 0.33 1 d PD G -1
H66A H 0.2853 -0.3835 0.0734 0.279 Uiso 0.33 1 calc PR G -1
H66B H 0.2758 -0.3185 0.0701 0.279 Uiso 0.33 1 calc PR G -1
C67 C 0.3580(10) -0.306(2) 0.0074(2) 0.232(12) Uiso 0.33 1 d PD G -1
H67A H 0.3771 -0.3360 -0.0023 0.279 Uiso 0.33 1 calc PR G -1
H67B H 0.3957 -0.2604 0.0183 0.279 Uiso 0.33 1 calc PR G -1
C68 C 0.3191(18) -0.304(2) -0.0606(3) 0.232(12) Uiso 0.33 1 d PD G -1
H68A H 0.2716 -0.3414 -0.0582 0.279 Uiso 0.33 1 calc PR G -1
H68B H 0.3192 -0.2608 -0.0619 0.279 Uiso 0.33 1 calc PR G -1
C69 C 0.3528(18) -0.311(2) -0.1305(3) 0.232(12) Uiso 0.33 1 d PD G -1
H69A H 0.3473 -0.3573 -0.1325 0.279 Uiso 0.33 1 calc PR G -1
H69B H 0.4018 -0.2781 -0.1297 0.279 Uiso 0.33 1 calc PR G -1
C70 C 0.320(3) -0.300(3) -0.1986(3) 0.232(12) Uiso 0.33 1 d PD G -1
H70A H 0.3445 -0.2998 -0.2428 0.349 Uiso 0.33 1 calc PR G -1
H70B H 0.3218 -0.2562 -0.1942 0.349 Uiso 0.33 1 calc PR G -1
H70C H 0.2728 -0.3361 -0.2022 0.349 Uiso 0.33 1 calc PR G -1
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'
B B 0.0013 0.0007 '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'
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'
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
N2 V1 C9 125.25(16) . .
N2 V1 C8 133.39(15) . .
C9 V1 C8 36.36(17) . .
N2 V1 C18 115.51(17) . .
C9 V1 C18 119.08(19) . .
C8 V1 C18 96.64(18) . .
N2 V1 C10 89.28(14) . .
C9 V1 C10 35.98(16) . .
C8 V1 C10 59.94(16) . .
C18 V1 C10 154.62(18) . .
N2 V1 C7 99.47(15) . .
C9 V1 C7 60.52(16) . .
C8 V1 C7 36.05(17) . .
C18 V1 C7 107.65(18) . .
C10 V1 C7 60.08(16) . .
N2 V1 C19 137.11(17) . .
C9 V1 C19 92.97(18) . .
C8 V1 C19 88.52(19) . .
C18 V1 C19 35.69(18) . .
C10 V1 C19 126.62(17) . .
C7 V1 C19 117.77(18) . .
N2 V1 C20 110.41(15) . .
C9 V1 C20 99.97(17) . .
C8 V1 C20 114.86(17) . .
C18 V1 C20 59.85(18) . .
C10 V1 C20 118.48(17) . .
C7 V1 C20 150.11(17) . .
C19 V1 C20 35.77(18) . .
N2 V1 C17 82.39(16) . .
C9 V1 C17 151.39(17) . .
C8 V1 C17 130.96(18) . .
C18 V1 C17 35.36(19) . .
C10 V1 C17 169.09(17) . .
C7 V1 C17 128.18(17) . .
C19 V1 C17 58.50(17) . .
C20 V1 C17 58.86(16) . .
N2 V1 C21 79.79(14) . .
C9 V1 C21 132.65(17) . .
C8 V1 C21 146.76(17) . .
C18 V1 C21 59.56(19) . .
C10 V1 C21 135.55(17) . .
C7 V1 C21 164.06(17) . .
C19 V1 C21 58.47(18) . .
C20 V1 C21 34.62(17) . .
C17 V1 C21 35.88(17) . .
N2 V1 C11 75.63(14) . .
C9 V1 C11 59.34(17) . .
C8 V1 C11 58.81(16) . .
C18 V1 C11 141.80(18) . .
C10 V1 C11 35.70(17) . .
C7 V1 C11 35.20(16) . .
C19 V1 C11 147.16(17) . .
C20 V1 C11 154.17(17) . .
C17 V1 C11 145.88(16) . .
C21 V1 C11 153.52(16) . .
C1A N1A C1A 114.3(6) . 2
N1A C1A N1A 125.6(6) . 4
N1A C1A C4 116.9(5) . .
N1A C1A C4 116.2(5) 4 .
C1B N1B C1B 115.2(8) . 2
N1B C1B N1B 124.8(8) . 4
N1B C1B C4 117.7(7) . .
N1B C1B C4 114.9(6) 4 .
C6 N2 C2 117.8(3) . .
C6 N2 V1 121.9(3) . .
C2 N2 V1 120.3(2) . .
N2 C2 C3 121.4(4) . .
C4 C3 C2 120.7(4) . .
C3 C4 C5 118.2(4) . .
C3 C4 C1A 117.8(4) . .
C5 C4 C1A 123.3(4) . .
C3 C4 C1B 122.3(4) . .
C5 C4 C1B 115.3(5) . .
C1A C4 C1B 29.1(4) . .
C6 C5 C4 119.0(4) . .
N2 C6 C5 122.8(4) . .
C11 C7 C8 107.3(4) . .
C11 C7 C12 127.1(5) . .
C8 C7 C12 124.9(5) . .
C11 C7 V1 74.3(3) . .
C8 C7 V1 71.4(3) . .
C12 C7 V1 127.0(3) . .
C7 C8 C9 108.5(4) . .
C7 C8 C13 122.7(4) . .
C9 C8 C13 127.6(4) . .
C7 C8 V1 72.6(2) . .
C9 C8 V1 71.6(2) . .
C13 C8 V1 131.4(4) . .
C10 C9 C8 107.5(4) . .
C10 C9 C14 123.2(4) . .
C8 C9 C14 128.7(4) . .
C10 C9 V1 72.7(2) . .
C8 C9 V1 72.0(2) . .
C14 C9 V1 127.1(4) . .
C9 C10 C11 107.7(4) . .
C9 C10 C15 125.3(4) . .
C11 C10 C15 126.4(4) . .
C9 C10 V1 71.3(3) . .
C11 C10 V1 74.1(3) . .
C15 C10 V1 127.3(3) . .
C7 C11 C10 108.7(4) . .
C7 C11 C16 124.5(5) . .
C10 C11 C16 126.4(5) . .
C7 C11 V1 70.5(3) . .
C10 C11 V1 70.2(3) . .
C16 C11 V1 130.6(3) . .
C18 C17 C21 108.5(4) . .
C18 C17 C22 125.6(5) . .
C21 C17 C22 125.3(5) . .
C18 C17 V1 71.4(3) . .
C21 C17 V1 72.9(3) . .
C22 C17 V1 128.2(4) . .
C17 C18 C19 107.1(4) . .
C17 C18 C23 123.3(5) . .
C19 C18 C23 129.0(5) . .
C17 C18 V1 73.2(3) . .
C19 C18 V1 72.9(3) . .
C23 C18 V1 126.4(4) . .
C18 C19 C20 108.6(4) . .
C18 C19 C24 125.3(5) . .
C20 C19 C24 124.6(5) . .
C18 C19 V1 71.5(3) . .
C20 C19 V1 72.3(3) . .
C24 C19 V1 133.2(4) . .
C21 C20 C19 108.1(4) . .
C21 C20 C25 125.7(5) . .
C19 C20 C25 125.8(5) . .
C21 C20 V1 73.6(3) . .
C19 C20 V1 71.9(3) . .
C25 C20 V1 126.6(4) . .
C20 C21 C17 107.7(4) . .
C20 C21 C26 124.4(4) . .
C17 C21 C26 127.3(4) . .
C20 C21 V1 71.8(3) . .
C17 C21 V1 71.2(3) . .
C26 C21 V1 129.9(4) . .
C27A B1 C39 108.5(4) . .
C27A B1 C45 112.6(5) . .
C39 B1 C45 112.7(4) . .
C27A B1 C33B 101.0(5) . .
C39 B1 C33B 113.6(4) . .
C45 B1 C33B 108.0(4) . .
C27A B1 C33A 112.6(5) . .
C39 B1 C33A 107.2(4) . .
C45 B1 C33A 103.0(4) . .
C33B B1 C33A 11.7(4) . .
C27A B1 C27B 10.9(4) . .
C39 B1 C27B 105.2(4) . .
C45 B1 C27B 105.6(5) . .
C33B B1 C27B 111.5(5) . .
C33A B1 C27B 123.2(5) . .
C28A C27A C32A 120.0 . .
C28A C27A B1 116.0(4) . .
C32A C27A B1 123.7(4) . .
C29A C28A C27A 120.0 . .
C28A C29A C30A 120.0 . .
C31A C30A C29A 120.0 . .
C30A C31A C32A 120.0 . .
C31A C32A C27A 120.0 . .
C34A C33A C38A 120.0 . .
C34A C33A B1 115.2(4) . .
C38A C33A B1 124.7(4) . .
C35A C34A C33A 120.0 . .
C34A C35A C36A 120.0 . .
C37A C36A C35A 120.0 . .
C38A C37A C36A 120.0 . .
C37A C38A C33A 120.0 . .
C28B C27B C32B 120.0 . .
C28B C27B B1 117.2(5) . .
C32B C27B B1 122.8(5) . .
C29B C28B C27B 120.0 . .
C28B C29B C30B 120.0 . .
C31B C30B C29B 120.0 . .
C30B C31B C32B 120.0 . .
C31B C32B C27B 120.0 . .
C34B C33B C38B 120.0 . .
C34B C33B B1 120.4(5) . .
C38B C33B B1 119.5(5) . .
C35B C34B C33B 120.0 . .
C34B C35B C36B 120.0 . .
C37B C36B C35B 120.0 . .
C36B C37B C38B 120.0 . .
C37B C38B C33B 120.0 . .
C44 C39 C40 114.2(4) . .
C44 C39 B1 126.0(5) . .
C40 C39 B1 119.8(4) . .
C41 C40 C39 122.6(5) . .
C42 C41 C40 120.7(5) . .
C43 C42 C41 119.6(5) . .
C42 C43 C44 120.3(5) . .
C39 C44 C43 122.6(5) . .
C46 C45 C50 113.3(5) . .
C46 C45 B1 121.4(4) . .
C50 C45 B1 125.2(4) . .
C47 C46 C45 124.0(5) . .
C48 C47 C46 119.8(5) . .
C47 C48 C49 118.5(5) . .
C50 C49 C48 121.6(5) . .
C49 C50 C45 122.8(5) . .
F1A C51A C52A 103.4(8) . .
F1A C51A C56A 136.2(8) . .
C52A C51A C56A 120.0 . .
F2A C52A C53A 122.9(6) . .
F2A C52A C51A 117.1(6) . .
C53A C52A C51A 120.0 . .
C52A C53A C54A 120.0 . .
C53A C54A C55A 120.0 . .
C56A C55A C54A 120.0 . .
C55A C56A C51A 120.0 . .
C52B C51B C56B 120.0 . .
C52B C51B F1B 129.3(7) . .
C56B C51B F1B 110.5(7) . .
F2B C52B C51B 124.2(9) . .
F2B C52B C53B 115.7(9) . .
C51B C52B C53B 120.0 . .
C52B C53B C54B 120.0 . .
C55B C54B C53B 120.0 . .
C54B C55B C56B 120.0 . .
C55B C56B C51B 120.0 . .
F3 C57 C58 125.7 . .
F4 C58 C57 122.5 . .
C58B C57B C58B 122(2) . 4
C57B C58B C57B 118(2) . 2
C59 C60 C61 109.44(10) . .
C60 C61 C62 109.31(10) . .
C63 C62 C61 109.33(10) . .
C64 C63 C62 109.37(10) . .
C67 C66 C65 109.40(8) . .
C66 C67 C68 109.40(8) . .
C69 C68 C67 109.40(8) . .
C68 C69 C70 109.40(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N2 2.135(3) .
V1 C9 2.301(4) .
V1 C8 2.307(4) .
V1 C18 2.316(5) .
V1 C10 2.320(5) .
V1 C7 2.322(5) .
V1 C19 2.334(5) .
V1 C20 2.339(5) .
V1 C17 2.339(5) .
V1 C21 2.361(5) .
V1 C11 2.372(5) .
N1A C1A 1.351(9) .
N1A C1A 1.357(9) 2
C1A N1A 1.357(9) 4
C1A C4 1.526(8) .
N1B C1B 1.331(10) .
N1B C1B 1.361(10) 2
C1B N1B 1.361(10) 4
C1B C4 1.543(9) .
N2 C6 1.348(5) .
N2 C2 1.360(5) .
C2 C3 1.379(6) .
C3 C4 1.374(6) .
C4 C5 1.386(7) .
C5 C6 1.386(6) .
C7 C11 1.420(7) .
C7 C8 1.433(7) .
C7 C12 1.502(7) .
C8 C9 1.438(7) .
C8 C13 1.526(7) .
C9 C10 1.427(6) .
C9 C14 1.489(7) .
C10 C11 1.439(7) .
C10 C15 1.521(7) .
C11 C16 1.509(7) .
C17 C18 1.414(7) .
C17 C21 1.448(7) .
C17 C22 1.506(7) .
C18 C19 1.425(7) .
C18 C23 1.505(7) .
C19 C20 1.435(7) .
C19 C24 1.522(7) .
C20 C21 1.399(7) .
C20 C25 1.513(7) .
C21 C26 1.503(7) .
B1 C27A 1.635(7) .
B1 C39 1.641(6) .
B1 C45 1.644(8) .
B1 C33B 1.667(8) .
B1 C33A 1.764(7) .
B1 C27B 1.768(8) .
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C30A C31A 1.3900 .
C31A C32A 1.3900 .
C33A C34A 1.3900 .
C33A C38A 1.3900 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C36A C37A 1.3900 .
C37A C38A 1.3900 .
C27B C28B 1.3900 .
C27B C32B 1.3900 .
C28B C29B 1.3900 .
C29B C30B 1.3900 .
C30B C31B 1.3900 .
C31B C32B 1.3900 .
C33B C34B 1.3900 .
C33B C38B 1.3900 .
C34B C35B 1.3900 .
C35B C36B 1.3900 .
C36B C37B 1.3900 .
C37B C38B 1.3900 .
C39 C44 1.405(7) .
C39 C40 1.431(7) .
C40 C41 1.385(7) .
C41 C42 1.384(8) .
C42 C43 1.355(8) .
C43 C44 1.423(7) .
C45 C46 1.406(7) .
C45 C50 1.420(7) .
C46 C47 1.403(7) .
C47 C48 1.364(8) .
C48 C49 1.386(8) .
C49 C50 1.372(8) .
F1A C51A 1.235(13) .
F2A C52A 1.281(9) .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C53A C54A 1.3900 .
C54A C55A 1.3900 .
C55A C56A 1.3900 .
F1B C51B 1.473(10) .
F2B C52B 1.379(14) .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C53B C54B 1.3900 .
C54B C55B 1.3900 .
C55B C56B 1.3900 .
C57 F3 1.2402 .
C57 C58 1.3181 .
C58 F4 1.2174 .
C57B C58B 1.3181 .
C57B C58B 1.36(3) 4
C58B C57B 1.36(3) 2
C59 C60 1.5395(10) .
C60 C61 1.5401(10) .
C61 C62 1.5406(10) .
C62 C63 1.5401(10) .
C63 C64 1.5400(10) .
C65 C66 1.5401(10) .
C66 C67 1.5400(10) .
C67 C68 1.5400(10) .
C68 C69 1.5400(10) .
C69 C70 1.5400(10) .
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_4
C1A N1A C1A N1A 2.2(17) 2 4
C1A N1A C1A C4 -164.2(5) 2 .
C1B N1B C1B N1B 2(2) 2 4
C1B N1B C1B C4 163.1(6) 2 .
C9 V1 N2 C6 -119.4(3) . .
C8 V1 N2 C6 -72.9(4) . .
C18 V1 N2 C6 56.0(4) . .
C10 V1 N2 C6 -118.4(3) . .
C7 V1 N2 C6 -58.9(3) . .
C19 V1 N2 C6 92.0(4) . .
C20 V1 N2 C6 121.4(3) . .
C17 V1 N2 C6 68.7(3) . .
C21 V1 N2 C6 104.9(3) . .
C11 V1 N2 C6 -85.0(3) . .
C9 V1 N2 C2 62.2(4) . .
C8 V1 N2 C2 108.7(4) . .
C18 V1 N2 C2 -122.5(3) . .
C10 V1 N2 C2 63.2(3) . .
C7 V1 N2 C2 122.7(3) . .
C19 V1 N2 C2 -86.4(4) . .
C20 V1 N2 C2 -57.1(4) . .
C17 V1 N2 C2 -109.7(3) . .
C21 V1 N2 C2 -73.5(3) . .
C11 V1 N2 C2 96.6(3) . .
C6 N2 C2 C3 -2.0(7) . .
V1 N2 C2 C3 176.5(4) . .
N2 C2 C3 C4 0.1(8) . .
C2 C3 C4 C5 -0.1(10) . .
C2 C3 C4 C1A 170.7(6) . .
C2 C3 C4 C1B -156.0(7) . .
N1A C1A C4 C3 -170.5(7) . .
N1A C1A C4 C3 21.8(11) 4 .
N1A C1A C4 C5 -0.2(11) . .
N1A C1A C4 C5 -167.9(7) 4 .
N1A C1A C4 C1B 82.4(10) . .
N1A C1A C4 C1B -85.3(10) 4 .
N1B C1B C4 C3 -172.1(8) . .
N1B C1B C4 C3 -9.5(13) 4 .
N1B C1B C4 C5 31.4(12) . .
N1B C1B C4 C5 -166.1(8) 4 .
N1B C1B C4 C1A -82.1(11) . .
N1B C1B C4 C1A 80.4(11) 4 .
C3 C4 C5 C6 2.0(9) . .
C1A C4 C5 C6 -168.3(7) . .
C1B C4 C5 C6 159.5(7) . .
C2 N2 C6 C5 4.0(7) . .
V1 N2 C6 C5 -174.5(4) . .
C4 C5 C6 N2 -4.0(8) . .
N2 V1 C7 C11 -47.7(3) . .
C9 V1 C7 C11 77.6(3) . .
C8 V1 C7 C11 114.9(4) . .
C18 V1 C7 C11 -168.4(3) . .
C10 V1 C7 C11 35.9(3) . .
C19 V1 C7 C11 154.3(3) . .
C20 V1 C7 C11 131.8(4) . .
C17 V1 C7 C11 -135.4(3) . .
C21 V1 C7 C11 -133.7(6) . .
N2 V1 C7 C8 -162.6(3) . .
C9 V1 C7 C8 -37.3(3) . .
C18 V1 C7 C8 76.7(3) . .
C10 V1 C7 C8 -79.0(3) . .
C19 V1 C7 C8 39.4(3) . .
C20 V1 C7 C8 16.9(5) . .
C17 V1 C7 C8 109.7(3) . .
C21 V1 C7 C8 111.4(6) . .
C11 V1 C7 C8 -114.9(4) . .
N2 V1 C7 C12 77.2(5) . .
C9 V1 C7 C12 -157.5(5) . .
C8 V1 C7 C12 -120.2(6) . .
C18 V1 C7 C12 -43.5(5) . .
C10 V1 C7 C12 160.9(5) . .
C19 V1 C7 C12 -80.8(5) . .
C20 V1 C7 C12 -103.2(5) . .
C17 V1 C7 C12 -10.5(6) . .
C21 V1 C7 C12 -8.8(9) . .
C11 V1 C7 C12 124.9(6) . .
C11 C7 C8 C9 -3.2(5) . .
C12 C7 C8 C9 -174.4(5) . .
V1 C7 C8 C9 63.0(3) . .
C11 C7 C8 C13 165.4(5) . .
C12 C7 C8 C13 -5.9(8) . .
V1 C7 C8 C13 -128.4(5) . .
C11 C7 C8 V1 -66.2(3) . .
C12 C7 C8 V1 122.6(5) . .
N2 V1 C8 C7 23.9(4) . .
C9 V1 C8 C7 117.1(4) . .
C18 V1 C8 C7 -111.0(3) . .
C10 V1 C8 C7 79.4(3) . .
C19 V1 C8 C7 -145.8(3) . .
C20 V1 C8 C7 -170.8(3) . .
C17 V1 C8 C7 -101.4(3) . .
C21 V1 C8 C7 -152.2(3) . .
C11 V1 C8 C7 37.7(3) . .
N2 V1 C8 C9 -93.2(3) . .
C18 V1 C8 C9 131.9(3) . .
C10 V1 C8 C9 -37.7(3) . .
C7 V1 C8 C9 -117.1(4) . .
C19 V1 C8 C9 97.0(3) . .
C20 V1 C8 C9 72.1(3) . .
C17 V1 C8 C9 141.4(3) . .
C21 V1 C8 C9 90.7(4) . .
C11 V1 C8 C9 -79.5(3) . .
N2 V1 C8 C13 142.4(4) . .
C9 V1 C8 C13 -124.4(6) . .
C18 V1 C8 C13 7.5(5) . .
C10 V1 C8 C13 -162.1(6) . .
C7 V1 C8 C13 118.5(6) . .
C19 V1 C8 C13 -27.3(5) . .
C20 V1 C8 C13 -52.3(5) . .
C17 V1 C8 C13 17.0(6) . .
C21 V1 C8 C13 -33.7(7) . .
C11 V1 C8 C13 156.2(6) . .
C7 C8 C9 C10 0.9(5) . .
C13 C8 C9 C10 -166.9(5) . .
V1 C8 C9 C10 64.5(3) . .
C7 C8 C9 C14 172.9(5) . .
C13 C8 C9 C14 5.0(9) . .
V1 C8 C9 C14 -123.5(5) . .
C7 C8 C9 V1 -63.6(3) . .
C13 C8 C9 V1 128.6(5) . .
N2 V1 C9 C10 1.7(3) . .
C8 V1 C9 C10 -115.6(4) . .
C18 V1 C9 C10 -173.5(3) . .
C7 V1 C9 C10 -78.7(3) . .
C19 V1 C9 C10 160.9(3) . .
C20 V1 C9 C10 125.6(3) . .
C17 V1 C9 C10 164.8(3) . .
C21 V1 C9 C10 112.5(3) . .
C11 V1 C9 C10 -37.8(3) . .
N2 V1 C9 C8 117.3(3) . .
C18 V1 C9 C8 -57.8(3) . .
C10 V1 C9 C8 115.6(4) . .
C7 V1 C9 C8 37.0(3) . .
C19 V1 C9 C8 -83.4(3) . .
C20 V1 C9 C8 -118.8(3) . .
C17 V1 C9 C8 -79.5(5) . .
C21 V1 C9 C8 -131.8(3) . .
C11 V1 C9 C8 77.9(3) . .
N2 V1 C9 C14 -117.3(4) . .
C8 V1 C9 C14 125.4(6) . .
C18 V1 C9 C14 67.6(5) . .
C10 V1 C9 C14 -119.0(5) . .
C7 V1 C9 C14 162.4(5) . .
C19 V1 C9 C14 42.0(4) . .
C20 V1 C9 C14 6.6(5) . .
C17 V1 C9 C14 45.9(6) . .
C21 V1 C9 C14 -6.4(5) . .
C11 V1 C9 C14 -156.7(5) . .
C8 C9 C10 C11 1.6(5) . .
C14 C9 C10 C11 -170.8(4) . .
V1 C9 C10 C11 65.7(3) . .
C8 C9 C10 C15 173.0(5) . .
C14 C9 C10 C15 0.5(8) . .
V1 C9 C10 C15 -122.9(5) . .
C8 C9 C10 V1 -64.1(3) . .
C14 C9 C10 V1 123.4(5) . .
N2 V1 C10 C9 -178.6(3) . .
C8 V1 C10 C9 38.1(3) . .
C18 V1 C10 C9 13.4(5) . .
C7 V1 C10 C9 80.0(3) . .
C19 V1 C10 C9 -24.0(3) . .
C20 V1 C10 C9 -65.7(3) . .
C17 V1 C10 C9 -138.6(8) . .
C21 V1 C10 C9 -104.1(3) . .
C11 V1 C10 C9 115.4(4) . .
N2 V1 C10 C11 65.9(2) . .
C9 V1 C10 C11 -115.4(4) . .
C8 V1 C10 C11 -77.3(3) . .
C18 V1 C10 C11 -102.0(4) . .
C7 V1 C10 C11 -35.4(2) . .
C19 V1 C10 C11 -139.4(3) . .
C20 V1 C10 C11 178.9(2) . .
C17 V1 C10 C11 106.0(9) . .
C21 V1 C10 C11 140.5(3) . .
N2 V1 C10 C15 -58.0(4) . .
C9 V1 C10 C15 120.6(5) . .
C8 V1 C10 C15 158.7(5) . .
C18 V1 C10 C15 134.0(5) . .
C7 V1 C10 C15 -159.4(5) . .
C19 V1 C10 C15 96.6(4) . .
C20 V1 C10 C15 54.9(5) . .
C17 V1 C10 C15 -17.9(11) . .
C21 V1 C10 C15 16.6(5) . .
C11 V1 C10 C15 -124.0(5) . .
C8 C7 C11 C10 4.2(5) . .
C12 C7 C11 C10 175.2(4) . .
V1 C7 C11 C10 -60.0(3) . .
C8 C7 C11 C16 -169.3(5) . .
C12 C7 C11 C16 1.7(8) . .
V1 C7 C11 C16 126.5(5) . .
C8 C7 C11 V1 64.2(3) . .
C12 C7 C11 V1 -124.8(5) . .
C9 C10 C11 C7 -3.7(5) . .
C15 C10 C11 C7 -174.9(5) . .
V1 C10 C11 C7 60.2(3) . .
C9 C10 C11 C16 169.7(5) . .
C15 C10 C11 C16 -1.6(8) . .
V1 C10 C11 C16 -126.5(5) . .
C9 C10 C11 V1 -63.9(3) . .
C15 C10 C11 V1 124.9(5) . .
N2 V1 C11 C7 131.1(3) . .
C9 V1 C11 C7 -81.2(3) . .
C8 V1 C11 C7 -38.6(3) . .
C18 V1 C11 C7 18.0(4) . .
C10 V1 C11 C7 -119.3(4) . .
C19 V1 C11 C7 -45.1(5) . .
C20 V1 C11 C7 -121.6(4) . .
C17 V1 C11 C7 79.6(4) . .
C21 V1 C11 C7 153.5(3) . .
N2 V1 C11 C10 -109.5(2) . .
C9 V1 C11 C10 38.1(2) . .
C8 V1 C11 C10 80.7(3) . .
C18 V1 C11 C10 137.3(3) . .
C7 V1 C11 C10 119.3(4) . .
C19 V1 C11 C10 74.3(4) . .
C20 V1 C11 C10 -2.2(5) . .
C17 V1 C11 C10 -161.1(3) . .
C21 V1 C11 C10 -87.1(4) . .
N2 V1 C11 C16 12.0(5) . .
C9 V1 C11 C16 159.6(6) . .
C8 V1 C11 C16 -157.8(6) . .
C18 V1 C11 C16 -101.2(5) . .
C10 V1 C11 C16 121.5(6) . .
C7 V1 C11 C16 -119.2(6) . .
C19 V1 C11 C16 -164.2(4) . .
C20 V1 C11 C16 119.3(5) . .
C17 V1 C11 C16 -39.6(7) . .
C21 V1 C11 C16 34.4(7) . .
N2 V1 C17 C18 -159.9(3) . .
C9 V1 C17 C18 33.9(5) . .
C8 V1 C17 C18 -16.6(4) . .
C10 V1 C17 C18 159.6(8) . .
C7 V1 C17 C18 -63.8(3) . .
C19 V1 C17 C18 38.5(3) . .
C20 V1 C17 C18 80.6(3) . .
C21 V1 C17 C18 117.0(4) . .
C11 V1 C17 C18 -109.9(4) . .
N2 V1 C17 C21 83.1(3) . .
C9 V1 C17 C21 -83.1(5) . .
C8 V1 C17 C21 -133.6(3) . .
C18 V1 C17 C21 -117.0(4) . .
C10 V1 C17 C21 42.6(10) . .
C7 V1 C17 C21 179.2(3) . .
C19 V1 C17 C21 -78.5(3) . .
C20 V1 C17 C21 -36.4(3) . .
C11 V1 C17 C21 133.0(3) . .
N2 V1 C17 C22 -38.7(5) . .
C9 V1 C17 C22 155.1(5) . .
C8 V1 C17 C22 104.6(5) . .
C18 V1 C17 C22 121.2(6) . .
C10 V1 C17 C22 -79.2(10) . .
C7 V1 C17 C22 57.4(6) . .
C19 V1 C17 C22 159.7(6) . .
C20 V1 C17 C22 -158.2(6) . .
C21 V1 C17 C22 -121.8(6) . .
C11 V1 C17 C22 11.2(7) . .
C21 C17 C18 C19 -1.6(5) . .
C22 C17 C18 C19 170.4(5) . .
V1 C17 C18 C19 -65.5(3) . .
C21 C17 C18 C23 -173.2(5) . .
C22 C17 C18 C23 -1.2(8) . .
V1 C17 C18 C23 122.9(5) . .
C21 C17 C18 V1 63.9(3) . .
C22 C17 C18 V1 -124.2(5) . .
N2 V1 C18 C17 22.2(3) . .
C9 V1 C18 C17 -162.2(3) . .
C8 V1 C18 C17 167.5(3) . .
C10 V1 C18 C17 -171.1(4) . .
C7 V1 C18 C17 132.3(3) . .
C19 V1 C18 C17 -114.5(4) . .
C20 V1 C18 C17 -77.6(3) . .
C21 V1 C18 C17 -37.3(3) . .
C11 V1 C18 C17 121.5(3) . .
N2 V1 C18 C19 136.7(3) . .
C9 V1 C18 C19 -47.7(4) . .
C8 V1 C18 C19 -78.1(3) . .
C10 V1 C18 C19 -56.7(5) . .
C7 V1 C18 C19 -113.3(3) . .
C20 V1 C18 C19 36.9(3) . .
C17 V1 C18 C19 114.5(4) . .
C21 V1 C18 C19 77.2(3) . .
C11 V1 C18 C19 -124.0(3) . .
N2 V1 C18 C23 -97.2(5) . .
C9 V1 C18 C23 78.5(5) . .
C8 V1 C18 C23 48.1(5) . .
C10 V1 C18 C23 69.5(7) . .
C7 V1 C18 C23 12.9(5) . .
C19 V1 C18 C23 126.2(7) . .
C20 V1 C18 C23 163.1(6) . .
C17 V1 C18 C23 -119.3(6) . .
C21 V1 C18 C23 -156.6(6) . .
C11 V1 C18 C23 2.2(7) . .
C17 C18 C19 C20 2.5(6) . .
C23 C18 C19 C20 173.5(5) . .
V1 C18 C19 C20 -63.2(3) . .
C17 C18 C19 C24 -163.9(5) . .
C23 C18 C19 C24 7.0(9) . .
V1 C18 C19 C24 130.3(5) . .
C17 C18 C19 V1 65.7(3) . .
C23 C18 C19 V1 -123.3(6) . .
N2 V1 C19 C18 -65.5(4) . .
C9 V1 C19 C18 139.6(3) . .
C8 V1 C19 C18 103.6(3) . .
C10 V1 C19 C18 153.5(3) . .
C7 V1 C19 C18 81.6(3) . .
C20 V1 C19 C18 -117.4(4) . .
C17 V1 C19 C18 -38.2(3) . .
C21 V1 C19 C18 -80.5(3) . .
C11 V1 C19 C18 109.1(4) . .
N2 V1 C19 C20 51.8(4) . .
C9 V1 C19 C20 -103.0(3) . .
C8 V1 C19 C20 -139.1(3) . .
C18 V1 C19 C20 117.4(4) . .
C10 V1 C19 C20 -89.1(3) . .
C7 V1 C19 C20 -161.0(3) . .
C17 V1 C19 C20 79.2(3) . .
C21 V1 C19 C20 36.9(3) . .
C11 V1 C19 C20 -133.5(3) . .
N2 V1 C19 C24 173.1(5) . .
C9 V1 C19 C24 18.2(6) . .
C8 V1 C19 C24 -17.8(6) . .
C18 V1 C19 C24 -121.4(7) . .
C10 V1 C19 C24 32.1(6) . .
C7 V1 C19 C24 -39.8(6) . .
C20 V1 C19 C24 121.2(7) . .
C17 V1 C19 C24 -159.6(6) . .
C21 V1 C19 C24 158.1(6) . .
C11 V1 C19 C24 -12.3(7) . .
C18 C19 C20 C21 -2.6(6) . .
C24 C19 C20 C21 164.0(5) . .
V1 C19 C20 C21 -65.2(3) . .
C18 C19 C20 C25 -174.7(5) . .
C24 C19 C20 C25 -8.2(8) . .
V1 C19 C20 C25 122.6(5) . .
C18 C19 C20 V1 62.7(3) . .
C24 C19 C20 V1 -130.8(5) . .
N2 V1 C20 C21 -29.3(3) . .
C9 V1 C20 C21 -163.0(3) . .
C8 V1 C20 C21 162.1(3) . .
C18 V1 C20 C21 79.1(3) . .
C10 V1 C20 C21 -130.1(3) . .
C7 V1 C20 C21 151.2(3) . .
C19 V1 C20 C21 115.9(4) . .
C17 V1 C20 C21 37.7(3) . .
C11 V1 C20 C21 -128.6(4) . .
N2 V1 C20 C19 -145.2(3) . .
C9 V1 C20 C19 81.1(3) . .
C8 V1 C20 C19 46.2(3) . .
C18 V1 C20 C19 -36.8(3) . .
C10 V1 C20 C19 114.1(3) . .
C7 V1 C20 C19 35.3(5) . .
C17 V1 C20 C19 -78.1(3) . .
C21 V1 C20 C19 -115.9(4) . .
C11 V1 C20 C19 115.6(4) . .
N2 V1 C20 C25 93.3(5) . .
C9 V1 C20 C25 -40.4(5) . .
C8 V1 C20 C25 -75.4(5) . .
C18 V1 C20 C25 -158.4(5) . .
C10 V1 C20 C25 -7.5(5) . .
C7 V1 C20 C25 -86.2(6) . .
C19 V1 C20 C25 -121.6(6) . .
C17 V1 C20 C25 160.3(5) . .
C21 V1 C20 C25 122.6(6) . .
C11 V1 C20 C25 -6.0(7) . .
C19 C20 C21 C17 1.5(5) . .
C25 C20 C21 C17 173.7(5) . .
V1 C20 C21 C17 -62.6(3) . .
C19 C20 C21 C26 -169.5(5) . .
C25 C20 C21 C26 2.7(8) . .
V1 C20 C21 C26 126.3(5) . .
C19 C20 C21 V1 64.1(3) . .
C25 C20 C21 V1 -123.7(5) . .
C18 C17 C21 C20 0.0(5) . .
C22 C17 C21 C20 -171.9(5) . .
V1 C17 C21 C20 63.0(3) . .
C18 C17 C21 C26 170.8(5) . .
C22 C17 C21 C26 -1.2(8) . .
V1 C17 C21 C26 -126.3(5) . .
C18 C17 C21 V1 -62.9(3) . .
C22 C17 C21 V1 125.1(5) . .
N2 V1 C21 C20 152.2(3) . .
C9 V1 C21 C20 23.1(4) . .
C8 V1 C21 C20 -30.6(5) . .
C18 V1 C21 C20 -80.0(3) . .
C10 V1 C21 C20 73.9(4) . .
C7 V1 C21 C20 -119.0(6) . .
C19 V1 C21 C20 -38.1(3) . .
C17 V1 C21 C20 -116.7(4) . .
C11 V1 C21 C20 130.2(4) . .
N2 V1 C21 C17 -91.1(3) . .
C9 V1 C21 C17 139.7(3) . .
C8 V1 C21 C17 86.0(4) . .
C18 V1 C21 C17 36.7(3) . .
C10 V1 C21 C17 -169.5(3) . .
C7 V1 C21 C17 -2.3(7) . .
C19 V1 C21 C17 78.6(3) . .
C20 V1 C21 C17 116.7(4) . .
C11 V1 C21 C17 -113.1(4) . .
N2 V1 C21 C26 32.2(4) . .
C9 V1 C21 C26 -96.9(5) . .
C8 V1 C21 C26 -150.6(4) . .
C18 V1 C21 C26 160.0(5) . .
C10 V1 C21 C26 -46.1(5) . .
C7 V1 C21 C26 121.0(7) . .
C19 V1 C21 C26 -158.1(5) . .
C20 V1 C21 C26 -120.0(6) . .
C17 V1 C21 C26 123.3(6) . .
C11 V1 C21 C26 10.2(7) . .
C39 B1 C27A C28A -47.9(6) . .
C45 B1 C27A C28A 77.6(5) . .
C33B B1 C27A C28A -167.5(4) . .
C33A B1 C27A C28A -166.4(4) . .
C27B B1 C27A C28A 26(2) . .
C39 B1 C27A C32A 138.5(5) . .
C45 B1 C27A C32A -96.0(6) . .
C33B B1 C27A C32A 18.9(6) . .
C33A B1 C27A C32A 20.0(7) . .
C27B B1 C27A C32A -148(3) . .
C32A C27A C28A C29A 0.0 . .
B1 C27A C28A C29A -173.8(6) . .
C27A C28A C29A C30A 0.0 . .
C28A C29A C30A C31A 0.0 . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C27A 0.0 . .
C28A C27A C32A C31A 0.0 . .
B1 C27A C32A C31A 173.4(7) . .
C27A B1 C33A C34A -66.7(6) . .
C39 B1 C33A C34A 174.0(4) . .
C45 B1 C33A C34A 54.9(5) . .
C33B B1 C33A C34A -62(2) . .
C27B B1 C33A C34A -63.9(7) . .
C27A B1 C33A C38A 115.2(5) . .
C39 B1 C33A C38A -4.1(7) . .
C45 B1 C33A C38A -123.2(5) . .
C33B B1 C33A C38A 120(2) . .
C27B B1 C33A C38A 118.0(6) . .
C38A C33A C34A C35A 0.0 . .
B1 C33A C34A C35A -178.2(6) . .
C33A C34A C35A C36A 0.0 . .
C34A C35A C36A C37A 0.0 . .
C35A C36A C37A C38A 0.0 . .
C36A C37A C38A C33A 0.0 . .
C34A C33A C38A C37A 0.0 . .
B1 C33A C38A C37A 178.0(7) . .
C27A B1 C27B C28B -160(3) . .
C39 B1 C27B C28B -50.7(6) . .
C45 B1 C27B C28B 68.8(5) . .
C33B B1 C27B C28B -174.2(5) . .
C33A B1 C27B C28B -173.7(5) . .
C27A B1 C27B C32B 19(2) . .
C39 B1 C27B C32B 128.3(5) . .
C45 B1 C27B C32B -112.3(5) . .
C33B B1 C27B C32B 4.8(7) . .
C33A B1 C27B C32B 5.3(8) . .
C32B C27B C28B C29B 0.0 . .
B1 C27B C28B C29B 179.0(7) . .
C27B C28B C29B C30B 0.0 . .
C28B C29B C30B C31B 0.0 . .
C29B C30B C31B C32B 0.0 . .
C30B C31B C32B C27B 0.0 . .
C28B C27B C32B C31B 0.0 . .
B1 C27B C32B C31B -178.9(7) . .
C27A B1 C33B C34B -56.8(6) . .
C39 B1 C33B C34B -172.7(5) . .
C45 B1 C33B C34B 61.5(6) . .
C33A B1 C33B C34B 128(2) . .
C27B B1 C33B C34B -54.1(7) . .
C27A B1 C33B C38B 126.5(5) . .
C39 B1 C33B C38B 10.6(7) . .
C45 B1 C33B C38B -115.1(5) . .
C33A B1 C33B C38B -49(2) . .
C27B B1 C33B C38B 129.2(6) . .
C38B C33B C34B C35B 0.0 . .
B1 C33B C34B C35B -176.6(7) . .
C33B C34B C35B C36B 0.0 . .
C34B C35B C36B C37B 0.0 . .
C35B C36B C37B C38B 0.0 . .
C36B C37B C38B C33B 0.0 . .
C34B C33B C38B C37B 0.0 . .
B1 C33B C38B C37B 176.7(7) . .
C27A B1 C39 C44 126.5(5) . .
C45 B1 C39 C44 1.1(6) . .
C33B B1 C39 C44 -122.1(6) . .
C33A B1 C39 C44 -111.6(6) . .
C27B B1 C39 C44 115.7(5) . .
C27A B1 C39 C40 -53.4(6) . .
C45 B1 C39 C40 -178.8(4) . .
C33B B1 C39 C40 58.0(6) . .
C33A B1 C39 C40 68.6(6) . .
C27B B1 C39 C40 -64.2(6) . .
C44 C39 C40 C41 1.3(7) . .
B1 C39 C40 C41 -178.8(4) . .
C39 C40 C41 C42 -0.6(7) . .
C40 C41 C42 C43 -0.9(8) . .
C41 C42 C43 C44 1.5(7) . .
C40 C39 C44 C43 -0.7(6) . .
B1 C39 C44 C43 179.4(4) . .
C42 C43 C44 C39 -0.7(7) . .
C27A B1 C45 C46 175.0(4) . .
C39 B1 C45 C46 -61.8(5) . .
C33B B1 C45 C46 64.4(6) . .
C33A B1 C45 C46 53.4(5) . .
C27B B1 C45 C46 -176.2(4) . .
C27A B1 C45 C50 -0.8(6) . .
C39 B1 C45 C50 122.4(5) . .
C33B B1 C45 C50 -111.3(5) . .
C33A B1 C45 C50 -122.4(5) . .
C27B B1 C45 C50 8.1(6) . .
C50 C45 C46 C47 -0.2(6) . .
B1 C45 C46 C47 -176.4(4) . .
C45 C46 C47 C48 0.5(7) . .
C46 C47 C48 C49 -0.8(8) . .
C47 C48 C49 C50 0.9(8) . .
C48 C49 C50 C45 -0.7(8) . .
C46 C45 C50 C49 0.3(7) . .
B1 C45 C50 C49 176.3(5) . .
F1A C51A C52A F2A -5.1(9) . .
C56A C51A C52A F2A -179.4(8) . .
F1A C51A C52A C53A 174.2(10) . .
C56A C51A C52A C53A 0.0 . .
F2A C52A C53A C54A 179.3(9) . .
C51A C52A C53A C54A 0.0 . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C54A C55A C56A C51A 0.0 . .
F1A C51A C56A C55A -171.9(15) . .
C52A C51A C56A C55A 0.0 . .
C56B C51B C52B F2B -175.5(10) . .
F1B C51B C52B F2B 10.7(13) . .
C56B C51B C52B C53B 0.0 . .
F1B C51B C52B C53B -173.8(11) . .
F2B C52B C53B C54B 175.9(10) . .
C51B C52B C53B C54B 0.0 . .
C52B C53B C54B C55B 0.0 . .
C53B C54B C55B C56B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C52B C51B C56B C55B 0.0 . .
F1B C51B C56B C55B 174.9(10) . .
F3 C57 C58 F4 0.0 . .
C58B C57B C58B C57B 1.0 4 2
C59 C60 C61 C62 116.0(15) . .
C60 C61 C62 C63 -60.1(17) . .
C61 C62 C63 C64 -102.5(19) . .
C65 C66 C67 C68 -154(3) . .
C66 C67 C68 C69 -153(3) . .
C67 C68 C69 C70 -172(4) . .
