#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:17:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178893 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/22/4112268.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_4112268
loop_
_publ_author_name
'Falguni Basuli'
'Brad C. Bailey'
'John C. Huffman'
'Mu-Hyun Baik'
'Daniel J. Mindiola'
_publ_section_title
;
 Terminal and Four-Coordinate Vanadium(IV) Phosphinidene Complexes. A
 Pseudo Jahn-Teller Effect of Second Order Stabilizing the V-P Multiple
 Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1924
_journal_page_last               1925
_journal_paper_doi               10.1021/ja0392216
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C53.25 H81 N2 P V'
_chemical_formula_weight         831.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.901(3)
_cell_angle_beta                 98.233(2)
_cell_angle_gamma                94.051(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6061(11)
_cell_length_b                   20.072(2)
_cell_length_c                   22.090(2)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.85
_cell_volume                     5070.7(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'   0.30 degree frames measured for  15.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114104
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       'cleaved plate'
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1690
_refine_ls_number_reflns         23271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                13432
_reflns_number_total             23271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0392216si20031211_011250.cif
_cod_data_source_block           03159
_cod_original_cell_volume        5070.6(8)
_cod_database_code               4112268
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.10841(3) 0.223815(16) -0.183523(15) 0.01680(8) Uani 1 1 d .
N2 N 0.14225(13) 0.31493(7) -0.21312(7) 0.0170(4) Uani 1 1 d .
C3 C 0.23476(16) 0.35678(9) -0.18775(8) 0.0181(4) Uani 1 1 d .
C4 C 0.32952(16) 0.33487(10) -0.14962(9) 0.0191(4) Uani 1 1 d .
C5 C 0.35568(16) 0.26946(10) -0.13826(8) 0.0182(4) Uani 1 1 d .
N6 N 0.27975(13) 0.21574(8) -0.15368(7) 0.0167(3) Uani 1 1 d .
C7 C 0.06744(16) 0.33903(9) -0.26475(9) 0.0188(4) Uani 1 1 d .
C8 C 0.10520(17) 0.33528(10) -0.32271(9) 0.0221(5) Uani 1 1 d .
C9 C 0.0391(2) 0.36272(11) -0.37114(10) 0.0282(5) Uani 1 1 d .
C10 C -0.0637(2) 0.39081(12) -0.36447(10) 0.0334(6) Uani 1 1 d .
C11 C -0.1024(2) 0.39093(12) -0.30855(10) 0.0312(5) Uani 1 1 d .
C12 C -0.03937(17) 0.36509(10) -0.25766(9) 0.0229(5) Uani 1 1 d .
C13 C -0.08724(18) 0.36787(11) -0.19750(10) 0.0284(5) Uani 1 1 d .
C14 C -0.2090(2) 0.33134(16) -0.20326(15) 0.0444(7) Uani 1 1 d .
C15 C -0.0870(2) 0.43955(13) -0.17135(12) 0.0369(6) Uani 1 1 d .
C16 C 0.21432(19) 0.30192(12) -0.33415(10) 0.0290(5) Uani 1 1 d .
C17 C 0.3134(3) 0.35157(19) -0.34485(17) 0.0570(9) Uani 1 1 d .
C18 C 0.1883(3) 0.25006(14) -0.38778(13) 0.0402(6) Uani 1 1 d .
C19 C 0.2382(2) 0.42983(11) -0.19956(12) 0.0253(5) Uani 1 1 d .
C20 C 0.47689(19) 0.26126(13) -0.10535(12) 0.0277(5) Uani 1 1 d .
C21 C 0.32468(16) 0.15036(9) -0.14789(9) 0.0181(4) Uani 1 1 d .
C22 C 0.37355(17) 0.12205(10) -0.19737(9) 0.0229(5) Uani 1 1 d .
C23 C 0.4210(2) 0.06089(11) -0.19079(11) 0.0310(5) Uani 1 1 d .
C24 C 0.4205(2) 0.02761(12) -0.13774(11) 0.0340(6) Uani 1 1 d .
C25 C 0.37088(19) 0.05510(11) -0.09042(10) 0.0275(5) Uani 1 1 d .
C26 C 0.32258(16) 0.11612(10) -0.09393(9) 0.0202(4) Uani 1 1 d .
C27 C 0.27011(18) 0.14257(10) -0.03941(9) 0.0223(5) Uani 1 1 d .
C28 C 0.1729(2) 0.09258(13) -0.02524(12) 0.0328(6) Uani 1 1 d .
C29 C 0.3617(2) 0.15723(15) 0.01787(11) 0.0373(6) Uani 1 1 d .
C30 C 0.3793(2) 0.15670(11) -0.25659(10) 0.0303(5) Uani 1 1 d .
C31 C 0.4998(3) 0.19272(19) -0.25726(15) 0.0576(9) Uani 1 1 d .
C32 C 0.3481(3) 0.10814(15) -0.31284(12) 0.0413(6) Uani 1 1 d .
C33 C 0.0453(2) 0.16224(11) -0.25983(9) 0.0248(5) Uani 1 1 d .
C34 C -0.01801(19) 0.09247(11) -0.26817(9) 0.0303(5) Uani 1 1 d .
C35 C 0.0526(3) 0.04538(13) -0.22714(13) 0.0432(7) Uani 1 1 d .
C36 C -0.0289(3) 0.06556(15) -0.33567(12) 0.0468(7) Uani 1 1 d .
C37 C -0.1402(2) 0.09481(15) -0.25089(12) 0.0401(7) Uani 1 1 d .
P38 P 0.00872(4) 0.21171(3) -0.10885(2) 0.02043(12) Uani 1 1 d .
C39 C -0.01168(16) 0.22106(9) -0.02830(8) 0.0167(4) Uani 1 1 d .
C40 C -0.08779(16) 0.17119(9) -0.00602(9) 0.0183(4) Uani 1 1 d .
C41 C -0.06422(17) 0.15676(10) 0.05518(9) 0.0204(4) Uani 1 1 d .
C42 C 0.02877(16) 0.18852(10) 0.09603(9) 0.0193(4) Uani 1 1 d .
C43 C 0.08632(17) 0.24372(10) 0.07584(9) 0.0201(4) Uani 1 1 d .
C44 C 0.06507(16) 0.26359(9) 0.01575(9) 0.0178(4) Uani 1 1 d .
C45 C -0.19355(16) 0.13134(10) -0.04631(9) 0.0209(4) Uani 1 1 d .
C46 C -0.1544(2) 0.06855(11) -0.07708(11) 0.0263(5) Uani 1 1 d .
C47 C -0.25625(19) 0.17404(11) -0.09465(11) 0.0261(5) Uani 1 1 d .
C48 C -0.2868(2) 0.10903(14) -0.00623(12) 0.0327(6) Uani 1 1 d .
C49 C 0.06433(17) 0.16121(10) 0.15932(9) 0.0233(5) Uani 1 1 d .
C50 C 0.1615(2) 0.20616(13) 0.19883(11) 0.0335(6) Uani 1 1 d .
C51 C 0.1075(2) 0.09202(12) 0.14892(12) 0.0317(5) Uani 1 1 d .
C52 C -0.0405(2) 0.15533(15) 0.19419(11) 0.0344(6) Uani 1 1 d .
C53 C 0.12397(16) 0.33284(9) 0.00569(9) 0.0196(4) Uani 1 1 d .
C54 C 0.1007(2) 0.38268(11) 0.05710(11) 0.0253(5) Uani 1 1 d .
C55 C 0.25676(18) 0.33019(12) 0.00801(11) 0.0259(5) Uani 1 1 d .
C56 C 0.0742(2) 0.36181(12) -0.05399(10) 0.0280(5) Uani 1 1 d .
V57 V 0.56815(3) 0.281489(16) 0.362759(15) 0.01605(8) Uani 1 1 d .
N58 N 0.61614(13) 0.19034(8) 0.34066(7) 0.0166(3) Uani 1 1 d .
C59 C 0.72605(17) 0.17237(9) 0.35439(8) 0.0185(4) Uani 1 1 d .
C60 C 0.80872(17) 0.20781(10) 0.39920(9) 0.0184(4) Uani 1 1 d .
C61 C 0.79189(16) 0.25945(9) 0.44088(8) 0.0183(4) Uani 1 1 d .
N62 N 0.69249(13) 0.29034(8) 0.43829(7) 0.0170(3) Uani 1 1 d .
C63 C 0.53272(16) 0.14327(9) 0.30172(9) 0.0171(4) Uani 1 1 d .
C64 C 0.51490(16) 0.14750(9) 0.23774(8) 0.0169(4) Uani 1 1 d .
C65 C 0.43378(17) 0.10103(10) 0.20302(10) 0.0197(4) Uani 1 1 d .
C66 C 0.37540(17) 0.05062(10) 0.22942(10) 0.0224(5) Uani 1 1 d .
C67 C 0.39353(17) 0.04747(10) 0.29260(10) 0.0234(5) Uani 1 1 d .
C68 C 0.46998(16) 0.09402(9) 0.32987(9) 0.0198(4) Uani 1 1 d .
C69 C 0.48362(18) 0.08927(11) 0.39927(9) 0.0248(5) Uani 1 1 d .
C70 C 0.5702(3) 0.03951(15) 0.42220(13) 0.0408(7) Uani 1 1 d .
C71 C 0.3661(2) 0.07343(15) 0.42087(13) 0.0393(6) Uani 1 1 d .
C72 C 0.57937(18) 0.19934(10) 0.20434(9) 0.0214(5) Uani 1 1 d .
C73 C 0.4957(2) 0.24605(11) 0.17300(11) 0.0265(5) Uani 1 1 d .
C74 C 0.6464(2) 0.16654(13) 0.15761(11) 0.0303(5) Uani 1 1 d .
C75 C 0.7654(2) 0.11304(12) 0.32037(11) 0.0253(5) Uani 1 1 d .
C76 C 0.8937(2) 0.28184(14) 0.48959(11) 0.0285(5) Uani 1 1 d .
C77 C 0.67036(16) 0.32651(10) 0.49370(8) 0.0193(4) Uani 1 1 d .
C78 C 0.63642(17) 0.28881(11) 0.54153(9) 0.0241(5) Uani 1 1 d .
C79 C 0.60879(18) 0.32355(13) 0.59305(10) 0.0301(5) Uani 1 1 d .
C80 C 0.61193(19) 0.39184(12) 0.59813(11) 0.0323(6) Uani 1 1 d .
C81 C 0.64755(18) 0.42792(12) 0.55179(10) 0.0284(5) Uani 1 1 d .
C82 C 0.67947(16) 0.39659(10) 0.49957(9) 0.0217(5) Uani 1 1 d .
C83 C 0.72372(19) 0.43967(11) 0.45233(10) 0.0270(5) Uani 1 1 d .
C84 C 0.6351(3) 0.48833(13) 0.42855(13) 0.0426(7) Uani 1 1 d .
C85 C 0.8412(2) 0.47795(14) 0.47780(12) 0.0368(6) Uani 1 1 d .
C86 C 0.6308(2) 0.21289(11) 0.54033(10) 0.0311(5) Uani 1 1 d .
C87 C 0.5095(2) 0.18282(14) 0.54866(13) 0.0388(6) Uani 1 1 d .
C88 C 0.7212(3) 0.18848(18) 0.59012(16) 0.0570(8) Uani 1 1 d .
C89 C 0.40144(17) 0.26804(11) 0.38273(10) 0.0225(5) Uani 1 1 d .
C90 C 0.30789(17) 0.31019(10) 0.40367(9) 0.0237(5) Uani 1 1 d .
C91 C 0.1950(2) 0.26556(16) 0.40435(16) 0.0473(7) Uani 1 1 d .
C92 C 0.2802(2) 0.36587(16) 0.36128(13) 0.0437(7) Uani 1 1 d .
C93 C 0.3496(2) 0.34072(16) 0.46814(12) 0.0415(7) Uani 1 1 d .
P94 P 0.58426(4) 0.36682(3) 0.30569(2) 0.01857(12) Uani 1 1 d .
C95 C 0.63190(16) 0.39476(9) 0.23466(8) 0.0171(4) Uani 1 1 d .
C96 C 0.54756(16) 0.42000(9) 0.18981(8) 0.0159(4) Uani 1 1 d .
C97 C 0.56983(17) 0.41952(9) 0.12939(9) 0.0170(4) Uani 1 1 d .
C98 C 0.67235(16) 0.40022(9) 0.11112(8) 0.0168(4) Uani 1 1 d .
C99 C 0.76045(17) 0.38686(9) 0.15773(9) 0.0188(4) Uani 1 1 d .
C100 C 0.74639(16) 0.38548(9) 0.21885(9) 0.0179(4) Uani 1 1 d .
C101 C 0.43137(16) 0.44774(10) 0.20251(9) 0.0198(4) Uani 1 1 d .
C102 C 0.3823(2) 0.49075(13) 0.15048(11) 0.0282(5) Uani 1 1 d .
C103 C 0.33842(19) 0.39086(12) 0.20677(10) 0.0242(5) Uani 1 1 d .
C104 C 0.4497(2) 0.49499(12) 0.26078(10) 0.0260(5) Uani 1 1 d .
C105 C 0.69440(16) 0.39787(10) 0.04429(9) 0.0198(4) Uani 1 1 d .
C106 C 0.5837(2) 0.40800(13) -0.00002(10) 0.0277(5) Uani 1 1 d .
C107 C 0.7861(2) 0.45478(12) 0.03689(12) 0.0287(5) Uani 1 1 d .
C108 C 0.7380(2) 0.33039(11) 0.02692(11) 0.0272(5) Uani 1 1 d .
C109 C 0.85630(16) 0.37895(10) 0.26648(9) 0.0217(4) Uani 1 1 d .
C110 C 0.8514(2) 0.31249(12) 0.29680(12) 0.0290(5) Uani 1 1 d .
C111 C 0.8681(2) 0.43778(12) 0.31473(11) 0.0301(5) Uani 1 1 d .
C112 C 0.96898(19) 0.38266(15) 0.23728(12) 0.0345(6) Uani 1 1 d .
C113 C 0.0958(4) 0.10684(19) -0.5045(2) 0.1057(14) Uani 1 1 d .
C114 C -0.0161(6) 0.0558(5) -0.5114(3) 0.120(4) Uani 0.50 1 d P
C115 C 0.0000 0.0000 -0.5000 0.0238(8) Uani 1 2 d S
C116 C -0.1148(6) -0.0415(4) -0.5098(3) 0.0724(19) Uani 0.50 1 d P
H117 H 0.3873(16) 0.3695(9) -0.1339(8) 0.016(5) Uiso 1 1 d .
H118 H 0.0677(15) 0.3628(9) -0.4091(8) 0.014(5) Uiso 1 1 d .
H119 H -0.1066(18) 0.4108(10) -0.3963(9) 0.030(6) Uiso 1 1 d .
H120 H -0.170(2) 0.4092(11) -0.3043(10) 0.040(7) Uiso 1 1 d .
H121 H -0.0399(16) 0.3431(9) -0.1704(8) 0.014(5) Uiso 1 1 d .
H122 H -0.235(2) 0.3289(11) -0.1653(11) 0.045(7) Uiso 1 1 d .
H123 H -0.2071(19) 0.2834(12) -0.2216(10) 0.037(7) Uiso 1 1 d .
H124 H -0.264(2) 0.3531(13) -0.2306(12) 0.060(8) Uiso 1 1 d .
H125 H -0.120(2) 0.4421(11) -0.1335(11) 0.044(7) Uiso 1 1 d .
H126 H -0.005(2) 0.4634(11) -0.1651(10) 0.048(7) Uiso 1 1 d .
H127 H -0.1291(19) 0.4664(11) -0.2003(10) 0.037(7) Uiso 1 1 d .
H128 H 0.2400(18) 0.2777(10) -0.2973(10) 0.034(6) Uiso 1 1 d .
H129 H 0.333(2) 0.3861(13) -0.3126(12) 0.059(8) Uiso 1 1 d .
H130 H 0.288(3) 0.3784(15) -0.3799(13) 0.078(11) Uiso 1 1 d .
H131 H 0.382(2) 0.3284(13) -0.3496(12) 0.063(9) Uiso 1 1 d .
H132 H 0.159(2) 0.2725(12) -0.4288(11) 0.048(7) Uiso 1 1 d .
H133 H 0.124(2) 0.2180(13) -0.3851(11) 0.061(9) Uiso 1 1 d .
H134 H 0.259(2) 0.2277(12) -0.3914(11) 0.054(8) Uiso 1 1 d .
H135 H 0.302(2) 0.4554(12) -0.1766(11) 0.051(7) Uiso 1 1 d .
H136 H 0.241(2) 0.4388(13) -0.2398(13) 0.066(9) Uiso 1 1 d .
H137 H 0.177(2) 0.4519(13) -0.1859(11) 0.062(9) Uiso 1 1 d .
H138 H 0.5011(19) 0.2219(12) -0.1163(10) 0.037(7) Uiso 1 1 d .
H139 H 0.475(2) 0.2633(13) -0.0596(13) 0.067(9) Uiso 1 1 d .
H140 H 0.531(2) 0.2973(12) -0.1109(10) 0.043(7) Uiso 1 1 d .
H141 H 0.4513(17) 0.0409(10) -0.2226(9) 0.026(6) Uiso 1 1 d .
H142 H 0.4487(19) -0.0139(11) -0.1362(10) 0.039(7) Uiso 1 1 d .
H143 H 0.3676(17) 0.0311(10) -0.0552(9) 0.026(6) Uiso 1 1 d .
H144 H 0.2383(15) 0.1830(9) -0.0497(8) 0.010(5) Uiso 1 1 d .
H145 H 0.116(2) 0.0783(13) -0.0650(12) 0.069(9) Uiso 1 1 d .
H146 H 0.1359(16) 0.1120(9) 0.0045(9) 0.019(5) Uiso 1 1 d .
H147 H 0.2022(19) 0.0516(11) -0.0140(9) 0.035(6) Uiso 1 1 d .
H148 H 0.423(2) 0.1915(12) 0.0097(10) 0.048(7) Uiso 1 1 d .
H149 H 0.396(2) 0.1174(12) 0.0293(10) 0.046(7) Uiso 1 1 d .
H150 H 0.323(2) 0.1766(12) 0.0502(11) 0.048(7) Uiso 1 1 d .
H151 H 0.3269(17) 0.1894(10) -0.2580(8) 0.020(5) Uiso 1 1 d .
H152 H 0.518(2) 0.2262(14) -0.2255(13) 0.066(9) Uiso 1 1 d .
H153 H 0.556(2) 0.1593(13) -0.2581(12) 0.058(10) Uiso 1 1 d .
H154 H 0.502(2) 0.2184(12) -0.2938(11) 0.048(7) Uiso 1 1 d .
H155 H 0.276(2) 0.0827(12) -0.3101(10) 0.049(8) Uiso 1 1 d .
H156 H 0.411(2) 0.0751(13) -0.3152(11) 0.058(8) Uiso 1 1 d .
H157 H 0.347(2) 0.1319(12) -0.3473(11) 0.050(8) Uiso 1 1 d .
H158 H 0.1149(19) 0.1622(10) -0.2778(9) 0.036(6) Uiso 1 1 d .
H159 H -0.0056(18) 0.1975(11) -0.2803(9) 0.035(6) Uiso 1 1 d .
H160 H 0.134(2) 0.0422(13) -0.2358(12) 0.068(9) Uiso 1 1 d .
H161 H 0.054(2) 0.0615(12) -0.1807(12) 0.056(8) Uiso 1 1 d .
H162 H 0.013(2) -0.0024(13) -0.2305(11) 0.061(8) Uiso 1 1 d .
H163 H -0.070(2) 0.0199(13) -0.3432(11) 0.057(8) Uiso 1 1 d .
H164 H -0.076(2) 0.0994(12) -0.3649(11) 0.049(7) Uiso 1 1 d .
H165 H 0.046(2) 0.0621(11) -0.3494(10) 0.043(7) Uiso 1 1 d .
H166 H -0.178(2) 0.0496(12) -0.2519(10) 0.048(7) Uiso 1 1 d .
H167 H -0.1883(19) 0.1259(11) -0.2753(10) 0.037(7) Uiso 1 1 d .
H168 H -0.136(2) 0.1146(11) -0.2063(11) 0.049(7) Uiso 1 1 d .
H169 H -0.1078(16) 0.1210(9) 0.0702(8) 0.016(5) Uiso 1 1 d .
H170 H 0.1435(16) 0.2701(9) 0.1043(8) 0.014(5) Uiso 1 1 d .
H171 H -0.1200(18) 0.0401(10) -0.0488(9) 0.030(6) Uiso 1 1 d .
H172 H -0.2176(18) 0.0421(10) -0.1005(9) 0.031(6) Uiso 1 1 d .
H173 H -0.0986(19) 0.0812(11) -0.1071(10) 0.043(7) Uiso 1 1 d .
H174 H -0.3249(17) 0.1475(9) -0.1168(8) 0.019(5) Uiso 1 1 d .
H175 H -0.2829(17) 0.2151(11) -0.0745(9) 0.030(6) Uiso 1 1 d .
H176 H -0.2082(18) 0.1872(10) -0.1268(9) 0.031(6) Uiso 1 1 d .
H177 H -0.355(2) 0.0908(11) -0.0339(10) 0.045(7) Uiso 1 1 d .
H178 H -0.259(2) 0.0745(11) 0.0227(10) 0.045(7) Uiso 1 1 d .
H179 H -0.3130(17) 0.1483(10) 0.0182(9) 0.027(6) Uiso 1 1 d .
H180 H 0.231(2) 0.2128(10) 0.1797(10) 0.036(6) Uiso 1 1 d .
H181 H 0.1814(18) 0.1835(11) 0.2361(10) 0.037(6) Uiso 1 1 d .
H182 H 0.1341(19) 0.2538(12) 0.2067(10) 0.044(7) Uiso 1 1 d .
H183 H 0.1753(18) 0.0949(10) 0.1286(9) 0.030(6) Uiso 1 1 d .
H184 H 0.043(2) 0.0591(11) 0.1260(10) 0.040(7) Uiso 1 1 d .
H185 H 0.1285(17) 0.0738(10) 0.1868(10) 0.030(6) Uiso 1 1 d .
H186 H -0.0996(19) 0.1187(11) 0.1729(10) 0.037(6) Uiso 1 1 d .
H187 H -0.0188(17) 0.1396(10) 0.2336(10) 0.030(6) Uiso 1 1 d .
H188 H -0.0684(18) 0.1998(11) 0.1991(9) 0.032(6) Uiso 1 1 d .
H189 H 0.0153(18) 0.3846(10) 0.0573(9) 0.028(6) Uiso 1 1 d .
H190 H 0.1359(18) 0.3714(10) 0.0961(10) 0.030(6) Uiso 1 1 d .
H191 H 0.1285(17) 0.4295(10) 0.0487(9) 0.027(6) Uiso 1 1 d .
H192 H 0.2906(18) 0.3119(10) 0.0454(10) 0.031(6) Uiso 1 1 d .
H193 H 0.2739(15) 0.2973(9) -0.0253(8) 0.017(5) Uiso 1 1 d .
H194 H 0.2893(17) 0.3747(10) 0.0035(9) 0.026(6) Uiso 1 1 d .
H195 H -0.013(2) 0.3581(10) -0.0596(9) 0.035(6) Uiso 1 1 d .
H196 H 0.0962(17) 0.4086(10) -0.0526(9) 0.026(6) Uiso 1 1 d .
H197 H 0.1030(18) 0.3369(11) -0.0900(10) 0.038(6) Uiso 1 1 d .
H198 H 0.8820(17) 0.1912(9) 0.4044(8) 0.019(5) Uiso 1 1 d .
H199 H 0.4207(16) 0.1054(9) 0.1616(9) 0.021(5) Uiso 1 1 d .
H200 H 0.3228(16) 0.0177(9) 0.2054(8) 0.018(5) Uiso 1 1 d .
H201 H 0.3543(15) 0.0112(9) 0.3101(8) 0.014(5) Uiso 1 1 d .
H202 H 0.5113(16) 0.1328(9) 0.4156(8) 0.017(5) Uiso 1 1 d .
H203 H 0.641(2) 0.0472(13) 0.4090(12) 0.058(9) Uiso 1 1 d .
H204 H 0.5782(18) 0.0379(10) 0.4637(10) 0.034(6) Uiso 1 1 d .
H205 H 0.544(2) -0.0063(12) 0.4019(10) 0.047(7) Uiso 1 1 d .
H206 H 0.3720(18) 0.0757(10) 0.4650(11) 0.036(6) Uiso 1 1 d .
H207 H 0.3409(19) 0.0274(12) 0.4091(10) 0.040(7) Uiso 1 1 d .
H208 H 0.309(2) 0.1062(12) 0.4047(11) 0.053(8) Uiso 1 1 d .
H209 H 0.6331(17) 0.2257(10) 0.2330(9) 0.024(6) Uiso 1 1 d .
H210 H 0.4529(17) 0.2681(10) 0.2040(9) 0.031(6) Uiso 1 1 d .
H211 H 0.4406(17) 0.2210(10) 0.1422(9) 0.025(6) Uiso 1 1 d .
H212 H 0.5353(17) 0.2790(10) 0.1520(9) 0.029(6) Uiso 1 1 d .
H213 H 0.6930(19) 0.1995(11) 0.1419(9) 0.033(6) Uiso 1 1 d .
H214 H 0.6938(19) 0.1328(11) 0.1746(10) 0.038(7) Uiso 1 1 d .
H215 H 0.594(2) 0.1424(11) 0.1254(11) 0.043(7) Uiso 1 1 d .
H216 H 0.777(2) 0.1274(12) 0.2760(11) 0.056(8) Uiso 1 1 d .
H217 H 0.710(2) 0.0774(11) 0.3137(10) 0.039(7) Uiso 1 1 d .
H218 H 0.835(2) 0.1002(12) 0.3370(11) 0.052(8) Uiso 1 1 d .
H219 H 0.949(2) 0.2494(14) 0.4906(12) 0.068(9) Uiso 1 1 d .
H220 H 0.871(2) 0.2910(13) 0.5253(13) 0.065(9) Uiso 1 1 d .
H221 H 0.930(3) 0.3219(16) 0.4772(13) 0.088(11) Uiso 1 1 d .
H222 H 0.5891(17) 0.2994(10) 0.6233(9) 0.029(6) Uiso 1 1 d .
H223 H 0.5894(18) 0.4166(10) 0.6325(10) 0.035(6) Uiso 1 1 d .
H224 H 0.6515(16) 0.4744(10) 0.5565(8) 0.018(5) Uiso 1 1 d .
H225 H 0.7386(15) 0.4113(9) 0.4190(8) 0.014(5) Uiso 1 1 d .
H226 H 0.6280(18) 0.5215(11) 0.4565(10) 0.035(7) Uiso 1 1 d .
H227 H 0.558(2) 0.4631(13) 0.4150(12) 0.064(9) Uiso 1 1 d .
H228 H 0.660(2) 0.5127(11) 0.3935(11) 0.046(7) Uiso 1 1 d .
H229 H 0.8992(19) 0.4495(11) 0.4858(10) 0.034(7) Uiso 1 1 d .
H230 H 0.8339(18) 0.5106(11) 0.5151(10) 0.039(6) Uiso 1 1 d .
H231 H 0.8696(18) 0.5092(11) 0.4471(10) 0.038(6) Uiso 1 1 d .
H232 H 0.6436(16) 0.1950(9) 0.5014(9) 0.021(5) Uiso 1 1 d .
H233 H 0.4884(19) 0.2011(11) 0.5859(11) 0.043(7) Uiso 1 1 d .
H234 H 0.5068(18) 0.1325(12) 0.5480(9) 0.037(6) Uiso 1 1 d .
H235 H 0.4525(19) 0.1956(11) 0.5142(10) 0.039(7) Uiso 1 1 d .
H236 H 0.716(2) 0.1391(14) 0.5876(11) 0.057(8) Uiso 1 1 d .
H237 H 0.792(3) 0.2041(15) 0.5850(14) 0.084(12) Uiso 1 1 d .
H238 H 0.700(3) 0.2038(15) 0.6362(15) 0.091(11) Uiso 1 1 d .
H239 H 0.4126(17) 0.2297(10) 0.4058(9) 0.028(6) Uiso 1 1 d .
H240 H 0.3762(18) 0.2462(10) 0.3403(10) 0.037(6) Uiso 1 1 d .
H241 H 0.1348(19) 0.2931(10) 0.4169(9) 0.030(6) Uiso 1 1 d .
H242 H 0.171(2) 0.2429(13) 0.3644(12) 0.059(9) Uiso 1 1 d .
H243 H 0.210(2) 0.2297(14) 0.4339(12) 0.068(10) Uiso 1 1 d .
H244 H 0.218(2) 0.3939(11) 0.3759(10) 0.050(7) Uiso 1 1 d .
H245 H 0.352(2) 0.3977(12) 0.3598(10) 0.052(8) Uiso 1 1 d .
H246 H 0.247(2) 0.3458(13) 0.3214(12) 0.060(9) Uiso 1 1 d .
H247 H 0.292(2) 0.3661(11) 0.4846(10) 0.042(7) Uiso 1 1 d .
H248 H 0.367(2) 0.3047(12) 0.4951(11) 0.047(8) Uiso 1 1 d .
H249 H 0.425(2) 0.3715(13) 0.4690(11) 0.063(8) Uiso 1 1 d .
H250 H 0.5154(15) 0.4332(8) 0.1008(8) 0.011(5) Uiso 1 1 d .
H251 H 0.8352(16) 0.3778(9) 0.1458(8) 0.015(5) Uiso 1 1 d .
H252 H 0.3535(18) 0.4645(10) 0.1122(10) 0.033(6) Uiso 1 1 d .
H253 H 0.3186(19) 0.5107(10) 0.1621(9) 0.032(6) Uiso 1 1 d .
H254 H 0.4396(17) 0.5256(10) 0.1413(9) 0.024(6) Uiso 1 1 d .
H255 H 0.3639(17) 0.3601(10) 0.2388(9) 0.025(6) Uiso 1 1 d .
H256 H 0.2662(19) 0.4094(10) 0.2145(9) 0.031(6) Uiso 1 1 d .
H257 H 0.3310(17) 0.3604(10) 0.1702(10) 0.028(6) Uiso 1 1 d .
H258 H 0.4785(17) 0.4726(10) 0.2979(9) 0.028(6) Uiso 1 1 d .
H259 H 0.3788(19) 0.5131(10) 0.2670(9) 0.030(6) Uiso 1 1 d .
H260 H 0.5045(19) 0.5344(11) 0.2572(9) 0.037(6) Uiso 1 1 d .
H261 H 0.5176(19) 0.3699(11) 0.0039(9) 0.039(6) Uiso 1 1 d .
H262 H 0.6007(16) 0.4044(9) -0.0403(9) 0.020(5) Uiso 1 1 d .
H263 H 0.5546(17) 0.4524(11) 0.0063(9) 0.029(6) Uiso 1 1 d .
H264 H 0.8063(17) 0.4522(10) -0.0053(10) 0.031(6) Uiso 1 1 d .
H265 H 0.852(2) 0.4517(12) 0.0617(11) 0.048(8) Uiso 1 1 d .
H266 H 0.7580(18) 0.4988(11) 0.0456(9) 0.032(6) Uiso 1 1 d .
H267 H 0.7515(17) 0.3294(10) -0.0154(10) 0.028(6) Uiso 1 1 d .
H268 H 0.6799(18) 0.2952(10) 0.0299(9) 0.029(6) Uiso 1 1 d .
H269 H 0.8069(19) 0.3221(10) 0.0518(10) 0.033(6) Uiso 1 1 d .
H270 H 0.8423(18) 0.2709(11) 0.2626(10) 0.037(6) Uiso 1 1 d .
H271 H 0.7906(19) 0.3098(10) 0.3189(9) 0.031(6) Uiso 1 1 d .
H272 H 0.923(2) 0.3102(11) 0.3228(10) 0.047(7) Uiso 1 1 d .
H273 H 0.926(2) 0.4292(11) 0.3474(11) 0.047(7) Uiso 1 1 d .
H274 H 0.798(2) 0.4425(11) 0.3349(10) 0.045(7) Uiso 1 1 d .
H275 H 0.8855(17) 0.4811(11) 0.2964(9) 0.032(6) Uiso 1 1 d .
H276 H 0.9752(18) 0.3416(11) 0.2069(10) 0.035(6) Uiso 1 1 d .
H277 H 0.9791(18) 0.4255(11) 0.2160(9) 0.033(6) Uiso 1 1 d .
H278 H 1.032(2) 0.3826(11) 0.2680(10) 0.044(7) Uiso 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'
P P 0.1023 0.0942 '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 N6 91.64(6) . .
N2 V1 C33 106.60(8) . .
N6 V1 C33 113.04(8) . .
N2 V1 P38 120.27(5) . .
N6 V1 P38 109.95(5) . .
C33 V1 P38 113.53(6) . .
C3 N2 C7 116.26(15) . .
C3 N2 V1 122.98(13) . .
C7 N2 V1 120.75(11) . .
N2 C3 C4 122.36(18) . .
N2 C3 C19 120.25(17) . .
C4 C3 C19 117.39(17) . .
C5 C4 C3 128.71(18) . .
C5 C4 H117 117.0(11) . .
C3 C4 H117 113.8(11) . .
N6 C5 C4 123.83(17) . .
N6 C5 C20 120.07(18) . .
C4 C5 C20 116.09(18) . .
C5 N6 C21 117.41(15) . .
C5 N6 V1 122.24(13) . .
C21 N6 V1 120.34(11) . .
C12 C7 C8 120.57(17) . .
C12 C7 N2 121.49(17) . .
C8 C7 N2 117.94(17) . .
C9 C8 C7 118.34(19) . .
C9 C8 C16 118.92(19) . .
C7 C8 C16 122.73(18) . .
C10 C9 C8 121.8(2) . .
C10 C9 H118 120.3(11) . .
C8 C9 H118 117.9(11) . .
C11 C10 C9 119.2(2) . .
C11 C10 H119 118.8(13) . .
C9 C10 H119 122.1(13) . .
C10 C11 C12 122.1(2) . .
C10 C11 H120 119.1(14) . .
C12 C11 H120 118.8(14) . .
C11 C12 C7 117.92(19) . .
C11 C12 C13 118.83(19) . .
C7 C12 C13 123.24(18) . .
C12 C13 C15 111.67(19) . .
C12 C13 C14 111.8(2) . .
C15 C13 C14 111.1(2) . .
C12 C13 H121 107.0(11) . .
C15 C13 H121 110.4(11) . .
C14 C13 H121 104.5(11) . .
C13 C14 H122 111.7(15) . .
C13 C14 H123 109.6(12) . .
H122 C14 H123 108.2(19) . .
C13 C14 H124 110.8(15) . .
H122 C14 H124 109(2) . .
H123 C14 H124 107(2) . .
C13 C15 H125 112.4(14) . .
C13 C15 H126 111.6(13) . .
H125 C15 H126 109.9(18) . .
C13 C15 H127 111.0(13) . .
H125 C15 H127 109.2(18) . .
H126 C15 H127 102.2(18) . .
C18 C16 C17 109.4(2) . .
C18 C16 C8 111.42(19) . .
C17 C16 C8 113.0(2) . .
C18 C16 H128 106.9(12) . .
C17 C16 H128 108.9(12) . .
C8 C16 H128 107.0(12) . .
C16 C17 H129 113.3(15) . .
C16 C17 H130 110.4(17) . .
H129 C17 H130 101(2) . .
C16 C17 H131 110.1(16) . .
H129 C17 H131 109(2) . .
H130 C17 H131 113(2) . .
C16 C18 H132 111.0(13) . .
C16 C18 H133 114.1(15) . .
H132 C18 H133 101.8(19) . .
C16 C18 H134 108.6(15) . .
H132 C18 H134 110.4(19) . .
H133 C18 H134 111(2) . .
C3 C19 H135 113.6(15) . .
C3 C19 H136 114.3(16) . .
H135 C19 H136 106(2) . .
C3 C19 H137 114.0(15) . .
H135 C19 H137 99(2) . .
H136 C19 H137 108(2) . .
C5 C20 H138 110.8(14) . .
C5 C20 H139 109.2(15) . .
H138 C20 H139 108(2) . .
C5 C20 H140 112.1(14) . .
H138 C20 H140 112.0(19) . .
H139 C20 H140 104.1(19) . .
C26 C21 C22 120.28(18) . .
C26 C21 N6 121.25(17) . .
C22 C21 N6 118.46(17) . .
C23 C22 C21 118.42(19) . .
C23 C22 C30 118.74(19) . .
C21 C22 C30 122.82(18) . .
C24 C23 C22 121.5(2) . .
C24 C23 H141 118.4(13) . .
C22 C23 H141 120.1(13) . .
C25 C24 C23 119.5(2) . .
C25 C24 H142 121.6(14) . .
C23 C24 H142 118.7(14) . .
C24 C25 C26 121.9(2) . .
C24 C25 H143 119.0(12) . .
C26 C25 H143 119.1(12) . .
C25 C26 C21 118.42(18) . .
C25 C26 C27 118.16(18) . .
C21 C26 C27 123.43(18) . .
C26 C27 C28 110.29(18) . .
C26 C27 C29 112.27(18) . .
C28 C27 C29 109.5(2) . .
C26 C27 H144 107.7(10) . .
C28 C27 H144 109.2(11) . .
C29 C27 H144 107.8(11) . .
C27 C28 H145 109.8(14) . .
C27 C28 H146 108.7(12) . .
H145 C28 H146 112.1(18) . .
C27 C28 H147 111.4(13) . .
H145 C28 H147 102.2(19) . .
H146 C28 H147 112.5(17) . .
C27 C29 H148 109.9(13) . .
C27 C29 H149 110.0(14) . .
H148 C29 H149 109.9(19) . .
C27 C29 H150 107.9(14) . .
H148 C29 H150 107.0(19) . .
H149 C29 H150 112.1(19) . .
C22 C30 C32 112.0(2) . .
C22 C30 C31 111.5(2) . .
C32 C30 C31 109.6(2) . .
C22 C30 H151 107.2(12) . .
C32 C30 H151 109.7(12) . .
C31 C30 H151 106.5(12) . .
C30 C31 H152 111.5(17) . .
C30 C31 H153 108.2(16) . .
H152 C31 H153 115(2) . .
C30 C31 H154 112.0(14) . .
H152 C31 H154 102(2) . .
H153 C31 H154 108(2) . .
C30 C32 H155 109.1(14) . .
C30 C32 H156 111.2(14) . .
H155 C32 H156 108(2) . .
C30 C32 H157 108.6(16) . .
H155 C32 H157 115(2) . .
H156 C32 H157 106(2) . .
C34 C33 V1 132.52(15) . .
C34 C33 H158 109.8(13) . .
V1 C33 H158 98.1(13) . .
C34 C33 H159 111.7(11) . .
V1 C33 H159 94.0(11) . .
H158 C33 H159 108.1(17) . .
C33 C34 C37 110.1(2) . .
C33 C34 C35 108.86(19) . .
C37 C34 C35 110.0(2) . .
C33 C34 C36 110.17(18) . .
C37 C34 C36 108.6(2) . .
C35 C34 C36 109.1(2) . .
C34 C35 H160 113.9(15) . .
C34 C35 H161 109.2(13) . .
H160 C35 H161 110(2) . .
C34 C35 H162 112.3(14) . .
H160 C35 H162 107(2) . .
H161 C35 H162 104.1(18) . .
C34 C36 H163 112.7(14) . .
C34 C36 H164 109.4(12) . .
H163 C36 H164 108.7(19) . .
C34 C36 H165 112.8(14) . .
H163 C36 H165 106(2) . .
H164 C36 H165 107.0(18) . .
C34 C37 H166 110.6(14) . .
C34 C37 H167 112.9(12) . .
H166 C37 H167 113.2(19) . .
C34 C37 H168 110.8(13) . .
H166 C37 H168 105.9(18) . .
H167 C37 H168 103.0(18) . .
C39 P38 V1 153.28(6) . .
C44 C39 C40 117.84(17) . .
C44 C39 P38 122.55(14) . .
C40 C39 P38 117.55(14) . .
C41 C40 C39 118.09(17) . .
C41 C40 C45 117.67(17) . .
C39 C40 C45 124.23(17) . .
C40 C41 C42 123.30(18) . .
C40 C41 H169 120.1(11) . .
C42 C41 H169 116.4(11) . .
C43 C42 C41 116.39(18) . .
C43 C42 C49 123.10(17) . .
C41 C42 C49 120.50(17) . .
C42 C43 C44 123.49(18) . .
C42 C43 H170 118.6(11) . .
C44 C43 H170 117.9(11) . .
C43 C44 C39 118.14(17) . .
C43 C44 C53 114.77(16) . .
C39 C44 C53 126.99(17) . .
C46 C45 C47 110.34(18) . .
C46 C45 C48 108.00(18) . .
C47 C45 C48 105.46(18) . .
C46 C45 C40 110.34(16) . .
C47 C45 C40 112.30(16) . .
C48 C45 C40 110.21(16) . .
C45 C46 H171 112.6(13) . .
C45 C46 H172 112.4(12) . .
H171 C46 H172 105.1(17) . .
C45 C46 H173 110.5(12) . .
H171 C46 H173 110.1(17) . .
H172 C46 H173 105.8(17) . .
C45 C47 H174 108.9(11) . .
C45 C47 H175 110.5(12) . .
H174 C47 H175 108.6(16) . .
C45 C47 H176 113.7(12) . .
H174 C47 H176 105.1(15) . .
H175 C47 H176 109.8(16) . .
C45 C48 H177 107.1(13) . .
C45 C48 H178 112.0(13) . .
H177 C48 H178 110.0(18) . .
C45 C48 H179 112.4(11) . .
H177 C48 H179 105.9(17) . .
H178 C48 H179 109.2(17) . .
C51 C49 C52 109.49(19) . .
C51 C49 C50 109.07(19) . .
C52 C49 C50 107.96(19) . .
C51 C49 C42 107.62(17) . .
C52 C49 C42 110.45(17) . .
C50 C49 C42 112.23(17) . .
C49 C50 H180 113.0(13) . .
C49 C50 H181 106.1(13) . .
H180 C50 H181 108.6(18) . .
C49 C50 H182 110.5(12) . .
H180 C50 H182 105.8(17) . .
H181 C50 H182 113.0(18) . .
C49 C51 H183 110.8(12) . .
C49 C51 H184 111.7(12) . .
H183 C51 H184 111.9(17) . .
C49 C51 H185 109.4(13) . .
H183 C51 H185 107.8(17) . .
H184 C51 H185 105.0(17) . .
C49 C52 H186 109.1(12) . .
C49 C52 H187 110.9(12) . .
H186 C52 H187 103.5(17) . .
C49 C52 H188 108.1(12) . .
H186 C52 H188 116.6(18) . .
H187 C52 H188 108.6(17) . .
C56 C53 C55 109.04(18) . .
C56 C53 C54 105.61(18) . .
C55 C53 C54 108.93(17) . .
C56 C53 C44 113.67(16) . .
C55 C53 C44 111.17(16) . .
C54 C53 C44 108.18(16) . .
C53 C54 H189 110.6(11) . .
C53 C54 H190 112.0(13) . .
H189 C54 H190 109.0(17) . .
C53 C54 H191 110.0(11) . .
H189 C54 H191 104.3(15) . .
H190 C54 H191 110.6(17) . .
C53 C55 H192 110.8(12) . .
C53 C55 H193 110.1(10) . .
H192 C55 H193 103.8(16) . .
C53 C55 H194 107.8(12) . .
H192 C55 H194 112.6(17) . .
H193 C55 H194 111.8(15) . .
C53 C56 H195 110.8(12) . .
C53 C56 H196 110.1(12) . .
H195 C56 H196 105.2(17) . .
C53 C56 H197 109.3(12) . .
H195 C56 H197 110.1(17) . .
H196 C56 H197 111.3(16) . .
N58 V57 N62 90.41(6) . .
N58 V57 C89 106.61(7) . .
N62 V57 C89 113.51(8) . .
N58 V57 P94 123.38(5) . .
N62 V57 P94 111.36(5) . .
C89 V57 P94 110.33(7) . .
C59 N58 C63 117.21(15) . .
C59 N58 V57 123.33(12) . .
C63 N58 V57 119.06(12) . .
N58 C59 C60 122.41(18) . .
N58 C59 C75 120.27(18) . .
C60 C59 C75 117.30(18) . .
C61 C60 C59 128.50(19) . .
C61 C60 H198 116.2(12) . .
C59 C60 H198 114.9(12) . .
N62 C61 C60 123.47(18) . .
N62 C61 C76 119.83(18) . .
C60 C61 C76 116.67(18) . .
C61 N62 C77 117.76(15) . .
C61 N62 V57 122.36(13) . .
C77 N62 V57 119.66(12) . .
C64 C63 C68 121.14(17) . .
C64 C63 N58 120.61(16) . .
C68 C63 N58 118.25(16) . .
C65 C64 C63 117.83(17) . .
C65 C64 C72 118.23(17) . .
C63 C64 C72 123.94(16) . .
C66 C65 C64 121.91(19) . .
C66 C65 H199 121.1(12) . .
C64 C65 H199 117.0(12) . .
C65 C66 C67 119.41(19) . .
C65 C66 H200 121.7(11) . .
C67 C66 H200 118.9(11) . .
C66 C67 C68 121.28(19) . .
C66 C67 H201 118.3(11) . .
C68 C67 H201 120.3(11) . .
C67 C68 C63 118.31(18) . .
C67 C68 C69 118.92(18) . .
C63 C68 C69 122.76(17) . .
C70 C69 C71 110.8(2) . .
C70 C69 C68 112.71(19) . .
C71 C69 C68 111.54(19) . .
C70 C69 H202 109.8(12) . .
C71 C69 H202 106.9(11) . .
C68 C69 H202 104.8(11) . .
C69 C70 H203 112.5(16) . .
C69 C70 H204 111.4(14) . .
H203 C70 H204 112(2) . .
C69 C70 H205 109.6(13) . .
H203 C70 H205 101(2) . .
H204 C70 H205 110.2(19) . .
C69 C71 H206 112.5(13) . .
C69 C71 H207 108.3(13) . .
H206 C71 H207 103.7(18) . .
C69 C71 H208 109.9(14) . .
H206 C71 H208 108.1(19) . .
H207 C71 H208 114(2) . .
C73 C72 C64 110.95(17) . .
C73 C72 C74 110.03(18) . .
C64 C72 C74 111.68(18) . .
C73 C72 H209 106.9(12) . .
C64 C72 H209 108.9(12) . .
C74 C72 H209 108.2(12) . .
C72 C73 H210 109.8(12) . .
C72 C73 H211 109.5(12) . .
H210 C73 H211 109.4(16) . .
C72 C73 H212 111.8(12) . .
H210 C73 H212 110.4(16) . .
H211 C73 H212 105.8(16) . .
C72 C74 H213 109.4(13) . .
C72 C74 H214 112.7(13) . .
H213 C74 H214 109.9(18) . .
C72 C74 H215 110.7(13) . .
H213 C74 H215 110.7(18) . .
H214 C74 H215 103.4(19) . .
C59 C75 H216 107.7(13) . .
C59 C75 H217 113.0(14) . .
H216 C75 H217 104.7(18) . .
C59 C75 H218 113.9(15) . .
H216 C75 H218 105.6(19) . .
H217 C75 H218 111(2) . .
C61 C76 H219 108.6(16) . .
C61 C76 H220 112.0(17) . .
H219 C76 H220 114(2) . .
C61 C76 H221 107.4(18) . .
H219 C76 H221 107(2) . .
H220 C76 H221 108(2) . .
C82 C77 C78 120.39(18) . .
C82 C77 N62 121.57(17) . .
C78 C77 N62 118.03(17) . .
C79 C78 C77 117.9(2) . .
C79 C78 C86 118.33(19) . .
C77 C78 C86 123.74(18) . .
C80 C79 C78 122.3(2) . .
C80 C79 H222 120.5(14) . .
C78 C79 H222 117.3(14) . .
C79 C80 C81 119.1(2) . .
C79 C80 H223 123.4(13) . .
C81 C80 H223 117.5(13) . .
C80 C81 C82 121.7(2) . .
C80 C81 H224 118.1(12) . .
C82 C81 H224 120.1(12) . .
C81 C82 C77 118.43(19) . .
C81 C82 C83 118.58(19) . .
C77 C82 C83 122.99(18) . .
C82 C83 C84 111.7(2) . .
C82 C83 C85 111.37(18) . .
C84 C83 C85 110.2(2) . .
C82 C83 H225 108.5(11) . .
C84 C83 H225 109.1(11) . .
C85 C83 H225 105.8(11) . .
C83 C84 H226 113.0(14) . .
C83 C84 H227 109.0(15) . .
H226 C84 H227 110(2) . .
C83 C84 H228 111.3(14) . .
H226 C84 H228 103.6(19) . .
H227 C84 H228 110(2) . .
C83 C85 H229 111.6(14) . .
C83 C85 H230 111.5(12) . .
H229 C85 H230 113.3(18) . .
C83 C85 H231 112.0(12) . .
H229 C85 H231 105.0(18) . .
H230 C85 H231 103.0(16) . .
C78 C86 C88 111.6(2) . .
C78 C86 C87 111.8(2) . .
C88 C86 C87 108.7(2) . .
C78 C86 H232 110.2(11) . .
C88 C86 H232 109.2(12) . .
C87 C86 H232 105.2(12) . .
C86 C87 H233 109.8(14) . .
C86 C87 H234 111.2(13) . .
H233 C87 H234 111.0(18) . .
C86 C87 H235 108.2(13) . .
H233 C87 H235 108.1(19) . .
H234 C87 H235 108.5(18) . .
C86 C88 H236 109.5(15) . .
C86 C88 H237 110(2) . .
H236 C88 H237 110(3) . .
C86 C88 H238 109.4(16) . .
H236 C88 H238 106(2) . .
H237 C88 H238 112(3) . .
C90 C89 V57 138.72(15) . .
C90 C89 H239 112.5(12) . .
V57 C89 H239 97.0(12) . .
C90 C89 H240 112.0(12) . .
V57 C89 H240 89.0(12) . .
H239 C89 H240 100.6(16) . .
C92 C90 C93 109.0(2) . .
C92 C90 C89 111.62(18) . .
C93 C90 C89 109.67(18) . .
C92 C90 C91 108.2(2) . .
C93 C90 C91 108.6(2) . .
C89 C90 C91 109.65(19) . .
C90 C91 H241 109.2(12) . .
C90 C91 H242 109.5(15) . .
H241 C91 H242 112(2) . .
C90 C91 H243 110.1(16) . .
H241 C91 H243 109(2) . .
H242 C91 H243 106(2) . .
C90 C92 H244 110.9(13) . .
C90 C92 H245 111.4(14) . .
H244 C92 H245 107.3(19) . .
C90 C92 H246 108.2(16) . .
H244 C92 H246 107(2) . .
H245 C92 H246 112(2) . .
C90 C93 H247 113.4(13) . .
C90 C93 H248 108.5(14) . .
H247 C93 H248 107.3(19) . .
C90 C93 H249 110.4(14) . .
H247 C93 H249 108.4(19) . .
H248 C93 H249 109(2) . .
C95 P94 V57 144.60(6) . .
C96 C95 C100 118.07(16) . .
C96 C95 P94 118.28(14) . .
C100 C95 P94 123.26(14) . .
C97 C96 C95 118.09(17) . .
C97 C96 C101 116.62(16) . .
C95 C96 C101 125.29(16) . .
C98 C97 C96 123.79(18) . .
C98 C97 H250 117.9(11) . .
C96 C97 H250 118.3(11) . .
C97 C98 C99 116.27(18) . .
C97 C98 C105 123.34(17) . .
C99 C98 C105 120.26(17) . .
C100 C99 C98 123.89(18) . .
C100 C99 H251 119.3(11) . .
C98 C99 H251 116.9(11) . .
C99 C100 C95 117.92(17) . .
C99 C100 C109 117.93(17) . .
C95 C100 C109 124.02(17) . .
C103 C101 C102 107.26(17) . .
C103 C101 C104 110.78(17) . .
C102 C101 C104 105.10(18) . .
C103 C101 C96 111.09(16) . .
C102 C101 C96 110.91(16) . .
C104 C101 C96 111.47(16) . .
C101 C102 H252 113.0(12) . .
C101 C102 H253 108.1(13) . .
H252 C102 H253 106.2(18) . .
C101 C102 H254 112.9(11) . .
H252 C102 H254 107.3(16) . .
H253 C102 H254 109.1(17) . .
C101 C103 H255 112.4(11) . .
C101 C103 H256 109.7(12) . .
H255 C103 H256 110.1(16) . .
C101 C103 H257 109.3(11) . .
H255 C103 H257 100.2(16) . .
H256 C103 H257 114.9(17) . .
C101 C104 H258 112.8(12) . .
C101 C104 H259 110.6(12) . .
H258 C104 H259 107.7(17) . .
C101 C104 H260 111.8(12) . .
H258 C104 H260 108.7(17) . .
H259 C104 H260 105.0(17) . .
C108 C105 C106 108.49(18) . .
C108 C105 C98 110.10(16) . .
C106 C105 C98 111.90(16) . .
C108 C105 C107 110.01(18) . .
C106 C105 C107 107.52(18) . .
C98 C105 C107 108.79(16) . .
C105 C106 H261 110.0(12) . .
C105 C106 H262 108.8(12) . .
H261 C106 H262 107.6(16) . .
C105 C106 H263 112.8(12) . .
H261 C106 H263 110.1(16) . .
H262 C106 H263 107.4(16) . .
C105 C107 H264 110.3(12) . .
C105 C107 H265 111.5(15) . .
H264 C107 H265 106.0(19) . .
C105 C107 H266 111.4(12) . .
H264 C107 H266 109.4(16) . .
H265 C107 H266 107.9(19) . .
C105 C108 H267 109.4(12) . .
C105 C108 H268 110.1(12) . .
H267 C108 H268 107.1(17) . .
C105 C108 H269 112.2(13) . .
H267 C108 H269 109.0(17) . .
H268 C108 H269 108.9(17) . .
C110 C109 C111 110.63(18) . .
C110 C109 C112 106.34(18) . .
C111 C109 C112 106.83(19) . .
C110 C109 C100 112.07(16) . .
C111 C109 C100 108.73(17) . .
C112 C109 C100 112.12(17) . .
C109 C110 H270 110.6(11) . .
C109 C110 H271 110.1(13) . .
H270 C110 H271 110.2(17) . .
C109 C110 H272 107.9(14) . .
H270 C110 H272 107.9(18) . .
H271 C110 H272 110.1(19) . .
C109 C111 H273 108.2(14) . .
C109 C111 H274 114.3(13) . .
H273 C111 H274 103.1(18) . .
C109 C111 H275 111.1(12) . .
H273 C111 H275 112.8(18) . .
H274 C111 H275 107.2(18) . .
C109 C112 H276 113.7(12) . .
C109 C112 H277 111.5(12) . .
H276 C112 H277 109.8(16) . .
C109 C112 H278 108.5(14) . .
H276 C112 H278 106.0(18) . .
H277 C112 H278 106.9(18) . .
C116 C113 C114 63.7(5) 2_554 .
C115 C114 C113 116.4(6) . .
C115 C114 C116 64.2(6) . 2_554
C113 C114 C116 52.3(4) . 2_554
C114 C115 C114 180.000(2) 2_554 .
C114 C115 C116 70.7(4) 2_554 .
C114 C115 C116 109.3(4) . .
C114 C115 C116 109.3(4) 2_554 2_554
C114 C115 C116 70.7(4) . 2_554
C116 C115 C116 180.0(5) . 2_554
C113 C116 C115 109.2(5) 2_554 .
C113 C116 C114 64.1(5) 2_554 2_554
C115 C116 C114 45.1(4) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N2 2.0049(15) .
V1 N6 2.0238(15) .
V1 C33 2.053(2) .
V1 P38 2.1602(6) .
N2 C3 1.351(2) .
N2 C7 1.456(2) .
C3 C4 1.398(3) .
C3 C19 1.501(3) .
C4 C5 1.395(3) .
C4 H117 0.947(18) .
C5 N6 1.341(2) .
C5 C20 1.512(3) .
N6 C21 1.451(2) .
C7 C12 1.405(3) .
C7 C8 1.412(3) .
C8 C9 1.386(3) .
C8 C16 1.520(3) .
C9 C10 1.379(3) .
C9 H118 0.944(18) .
C10 C11 1.374(3) .
C10 H119 0.93(2) .
C11 C12 1.395(3) .
C11 H120 0.91(2) .
C12 C13 1.512(3) .
C13 C15 1.523(3) .
C13 C14 1.531(3) .
C13 H121 0.939(18) .
C14 H122 0.93(2) .
C14 H123 1.03(2) .
C14 H124 0.96(3) .
C15 H125 0.97(2) .
C15 H126 1.02(2) .
C15 H127 0.96(2) .
C16 C18 1.519(3) .
C16 C17 1.520(3) .
C16 H128 0.99(2) .
C17 H129 0.96(3) .
C17 H130 0.99(3) .
C17 H131 0.97(3) .
C18 H132 1.06(2) .
C18 H133 0.96(3) .
C18 H134 0.97(3) .
C19 H135 0.94(2) .
C19 H136 0.92(3) .
C19 H137 0.94(3) .
C20 H138 0.89(2) .
C20 H139 1.01(3) .
C20 H140 0.95(2) .
C21 C26 1.408(3) .
C21 C22 1.414(3) .
C22 C23 1.386(3) .
C22 C30 1.520(3) .
C23 C24 1.378(3) .
C23 H141 0.92(2) .
C24 C25 1.374(3) .
C24 H142 0.92(2) .
C25 C26 1.384(3) .
C25 H143 0.940(19) .
C26 C27 1.515(3) .
C27 C28 1.533(3) .
C27 C29 1.533(3) .
C27 H144 0.941(17) .
C28 H145 1.04(3) .
C28 H146 0.920(19) .
C28 H147 0.94(2) .
C29 H148 0.99(2) .
C29 H149 0.95(2) .
C29 H150 0.98(2) .
C30 C32 1.524(3) .
C30 C31 1.531(4) .
C30 H151 0.924(19) .
C31 H152 0.94(3) .
C31 H153 0.97(3) .
C31 H154 0.98(2) .
C32 H155 0.96(2) .
C32 H156 1.03(3) .
C32 H157 0.92(2) .
C33 C34 1.525(3) .
C33 H158 0.95(2) .
C33 H159 1.03(2) .
C34 C37 1.523(3) .
C34 C35 1.539(3) .
C34 C36 1.545(3) .
C35 H160 1.00(3) .
C35 H161 1.06(2) .
C35 H162 1.03(3) .
C36 H163 1.00(3) .
C36 H164 1.08(2) .
C36 H165 0.96(2) .
C37 H166 0.98(2) .
C37 H167 1.00(2) .
C37 H168 1.04(2) .
P38 C39 1.8303(19) .
C39 C44 1.425(3) .
C39 C40 1.440(2) .
C40 C41 1.390(3) .
C40 C45 1.554(3) .
C41 C42 1.397(3) .
C41 H169 0.950(18) .
C42 C43 1.380(3) .
C42 C49 1.539(3) .
C43 C44 1.398(3) .
C43 H170 0.955(18) .
C44 C53 1.546(3) .
C45 C46 1.530(3) .
C45 C47 1.537(3) .
C45 C48 1.550(3) .
C46 H171 0.93(2) .
C46 H172 0.95(2) .
C46 H173 1.02(2) .
C47 H174 0.980(19) .
C47 H175 1.01(2) .
C47 H176 1.00(2) .
C48 H177 0.97(2) .
C48 H178 1.01(2) .
C48 H179 1.02(2) .
C49 C51 1.527(3) .
C49 C52 1.531(3) .
C49 C50 1.531(3) .
C50 H180 0.96(2) .
C50 H181 0.97(2) .
C50 H182 1.04(2) .
C51 H183 0.96(2) .
C51 H184 1.02(2) .
C51 H185 0.94(2) .
C52 H186 1.02(2) .
C52 H187 0.95(2) .
C52 H188 0.98(2) .
C53 C56 1.522(3) .
C53 C55 1.539(3) .
C53 C54 1.541(3) .
C54 H189 1.00(2) .
C54 H190 0.95(2) .
C54 H191 1.01(2) .
C55 H192 0.96(2) .
C55 H193 1.014(19) .
C55 H194 0.96(2) .
C56 H195 0.99(2) .
C56 H196 0.95(2) .
C56 H197 1.03(2) .
V57 N58 2.0068(16) .
V57 N62 2.0353(15) .
V57 C89 2.048(2) .
V57 P94 2.1906(6) .
N58 C59 1.347(2) .
N58 C63 1.456(2) .
C59 C60 1.402(3) .
C59 C75 1.508(3) .
C60 C61 1.394(3) .
C60 H198 0.929(19) .
C61 N62 1.343(2) .
C61 C76 1.506(3) .
N62 C77 1.455(2) .
C63 C64 1.406(3) .
C63 C68 1.409(3) .
C64 C65 1.393(3) .
C64 C72 1.521(3) .
C65 C66 1.378(3) .
C65 H199 0.916(19) .
C66 C67 1.387(3) .
C66 H200 0.951(18) .
C67 C68 1.391(3) .
C67 H201 0.959(17) .
C68 C69 1.527(3) .
C69 C70 1.520(3) .
C69 C71 1.526(3) .
C69 H202 0.945(18) .
C70 H203 0.91(3) .
C70 H204 0.91(2) .
C70 H205 1.01(2) .
C71 H206 0.97(2) .
C71 H207 0.96(2) .
C71 H208 1.01(3) .
C72 C73 1.517(3) .
C72 C74 1.529(3) .
C72 H209 0.936(19) .
C73 H210 1.00(2) .
C73 H211 0.96(2) .
C73 H212 0.96(2) .
C74 H213 0.94(2) .
C74 H214 0.96(2) .
C74 H215 0.95(2) .
C75 H216 1.06(2) .
C75 H217 0.92(2) .
C75 H218 0.90(3) .
C76 H219 0.94(3) .
C76 H220 0.88(3) .
C76 H221 0.95(3) .
C77 C82 1.401(3) .
C77 C78 1.415(3) .
C78 C79 1.393(3) .
C78 C86 1.519(3) .
C79 C80 1.367(3) .
C79 H222 0.89(2) .
C80 C81 1.378(3) .
C80 H223 0.96(2) .
C81 C82 1.395(3) .
C81 H224 0.930(18) .
C82 C83 1.511(3) .
C83 C84 1.525(3) .
C83 C85 1.535(3) .
C83 H225 0.951(18) .
C84 H226 0.90(2) .
C84 H227 0.99(3) .
C84 H228 1.00(2) .
C85 H229 0.92(2) .
C85 H230 1.04(2) .
C85 H231 1.02(2) .
C86 C88 1.532(4) .
C86 C87 1.531(3) .
C86 H232 0.951(19) .
C87 H233 0.95(2) .
C87 H234 1.01(2) .
C87 H235 0.99(2) .
C88 H236 0.99(3) .
C88 H237 0.89(3) .
C88 H238 1.12(3) .
C89 C90 1.531(3) .
C89 H239 0.95(2) .
C89 H240 1.01(2) .
C90 C92 1.516(3) .
C90 C93 1.520(3) .
C90 C91 1.536(3) .
C91 H241 0.98(2) .
C91 H242 0.97(3) .
C91 H243 1.00(3) .
C92 H244 1.03(2) .
C92 H245 1.02(2) .
C92 H246 0.96(3) .
C93 H247 0.97(2) .
C93 H248 0.97(2) .
C93 H249 1.03(3) .
P94 C95 1.8373(19) .
C95 C96 1.428(3) .
C95 C100 1.443(3) .
C96 C97 1.395(3) .
C96 C101 1.551(3) .
C97 C98 1.384(3) .
C97 H250 0.895(18) .
C98 C99 1.394(3) .
C98 C105 1.533(3) .
C99 C100 1.385(3) .
C99 H251 0.968(18) .
C100 C109 1.551(3) .
C101 C103 1.530(3) .
C101 C102 1.541(3) .
C101 C104 1.540(3) .
C102 H252 0.98(2) .
C102 H253 0.93(2) .
C102 H254 0.98(2) .
C103 H255 0.99(2) .
C103 H256 0.97(2) .
C103 H257 0.98(2) .
C104 H258 0.98(2) .
C104 H259 0.95(2) .
C104 H260 0.99(2) .
C105 C108 1.529(3) .
C105 C106 1.532(3) .
C105 C107 1.536(3) .
C106 H261 1.06(2) .
C106 H262 0.939(19) .
C106 H263 0.99(2) .
C107 H264 0.99(2) .
C107 H265 0.88(2) .
C107 H266 0.98(2) .
C108 H267 0.97(2) .
C108 H268 0.95(2) .
C108 H269 0.93(2) .
C109 C110 1.524(3) .
C109 C111 1.535(3) .
C109 C112 1.538(3) .
C110 H270 1.09(2) .
C110 H271 0.91(2) .
C110 H272 0.94(2) .
C111 H273 0.94(2) .
C111 H274 0.99(2) .
C111 H275 1.00(2) .
C112 H276 1.05(2) .
C112 H277 1.01(2) .
C112 H278 0.92(2) .
C113 C116 1.390(7) 2_554
C113 C114 1.580(8) .
C114 C115 1.183(11) .
C114 C116 1.575(10) 2_554
C115 C114 1.183(11) 2_554
C115 C116 1.503(8) .
C115 C116 1.503(7) 2_554
C116 C113 1.390(7) 2_554
C116 C114 1.575(10) 2_554
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
N6 V1 N2 C3 -28.17(15) . .
C33 V1 N2 C3 -142.82(15) . .
P38 V1 N2 C3 86.16(15) . .
N6 V1 N2 C7 150.82(14) . .
C33 V1 N2 C7 36.17(16) . .
P38 V1 N2 C7 -94.85(14) . .
C7 N2 C3 C4 -162.82(17) . .
V1 N2 C3 C4 16.2(3) . .
C7 N2 C3 C19 17.7(3) . .
V1 N2 C3 C19 -163.23(15) . .
N2 C3 C4 C5 10.4(3) . .
C19 C3 C4 C5 -170.1(2) . .
C3 C4 C5 N6 -13.8(3) . .
C3 C4 C5 C20 167.6(2) . .
C4 C5 N6 C21 170.40(18) . .
C20 C5 N6 C21 -11.0(3) . .
C4 C5 N6 V1 -10.0(3) . .
C20 C5 N6 V1 168.63(15) . .
N2 V1 N6 C5 24.99(15) . .
C33 V1 N6 C5 133.82(15) . .
P38 V1 N6 C5 -98.16(14) . .
N2 V1 N6 C21 -155.39(13) . .
C33 V1 N6 C21 -46.56(15) . .
P38 V1 N6 C21 81.47(13) . .
C3 N2 C7 C12 -101.0(2) . .
V1 N2 C7 C12 79.9(2) . .
C3 N2 C7 C8 79.2(2) . .
V1 N2 C7 C8 -99.86(17) . .
C12 C7 C8 C9 5.1(3) . .
N2 C7 C8 C9 -175.16(17) . .
C12 C7 C8 C16 -174.35(19) . .
N2 C7 C8 C16 5.4(3) . .
C7 C8 C9 C10 -2.6(3) . .
C16 C8 C9 C10 176.8(2) . .
C8 C9 C10 C11 -0.8(3) . .
C9 C10 C11 C12 1.7(4) . .
C10 C11 C12 C7 0.7(3) . .
C10 C11 C12 C13 179.3(2) . .
C8 C7 C12 C11 -4.1(3) . .
N2 C7 C12 C11 176.10(18) . .
C8 C7 C12 C13 177.38(18) . .
N2 C7 C12 C13 -2.4(3) . .
C11 C12 C13 C15 -67.0(3) . .
C7 C12 C13 C15 111.5(2) . .
C11 C12 C13 C14 58.2(3) . .
C7 C12 C13 C14 -123.3(2) . .
C9 C8 C16 C18 -52.1(3) . .
C7 C8 C16 C18 127.3(2) . .
C9 C8 C16 C17 71.5(3) . .
C7 C8 C16 C17 -109.1(3) . .
C5 N6 C21 C26 92.5(2) . .
V1 N6 C21 C26 -87.10(19) . .
C5 N6 C21 C22 -86.0(2) . .
V1 N6 C21 C22 94.34(18) . .
C26 C21 C22 C23 -1.3(3) . .
N6 C21 C22 C23 177.27(18) . .
C26 C21 C22 C30 -179.53(19) . .
N6 C21 C22 C30 -1.0(3) . .
C21 C22 C23 C24 0.4(3) . .
C30 C22 C23 C24 178.7(2) . .
C22 C23 C24 C25 0.7(4) . .
C23 C24 C25 C26 -1.0(4) . .
C24 C25 C26 C21 0.2(3) . .
C24 C25 C26 C27 -179.8(2) . .
C22 C21 C26 C25 1.0(3) . .
N6 C21 C26 C25 -177.53(17) . .
C22 C21 C26 C27 -178.99(18) . .
N6 C21 C26 C27 2.5(3) . .
C25 C26 C27 C28 -58.4(2) . .
C21 C26 C27 C28 121.6(2) . .
C25 C26 C27 C29 64.0(3) . .
C21 C26 C27 C29 -116.0(2) . .
C23 C22 C30 C32 43.8(3) . .
C21 C22 C30 C32 -138.0(2) . .
C23 C22 C30 C31 -79.6(3) . .
C21 C22 C30 C31 98.7(3) . .
N2 V1 C33 C34 -165.8(2) . .
N6 V1 C33 C34 95.1(2) . .
P38 V1 C33 C34 -31.1(2) . .
V1 C33 C34 C37 68.7(3) . .
V1 C33 C34 C35 -51.9(3) . .
V1 C33 C34 C36 -171.5(2) . .
N2 V1 P38 C39 -70.17(16) . .
N6 V1 P38 C39 34.13(16) . .
C33 V1 P38 C39 161.88(16) . .
V1 P38 C39 C44 13.2(3) . .
V1 P38 C39 C40 -150.06(12) . .
C44 C39 C40 C41 -14.7(3) . .
P38 C39 C40 C41 149.44(15) . .
C44 C39 C40 C45 166.53(17) . .
P38 C39 C40 C45 -29.4(2) . .
C39 C40 C41 C42 0.5(3) . .
C45 C40 C41 C42 179.39(18) . .
C40 C41 C42 C43 10.6(3) . .
C40 C41 C42 C49 -168.19(18) . .
C41 C42 C43 C44 -7.7(3) . .
C49 C42 C43 C44 171.12(18) . .
C42 C43 C44 C39 -6.3(3) . .
C42 C43 C44 C53 170.41(18) . .
C40 C39 C44 C43 17.4(3) . .
P38 C39 C44 C43 -145.85(15) . .
C40 C39 C44 C53 -158.84(18) . .
P38 C39 C44 C53 37.9(3) . .
C41 C40 C45 C46 -91.2(2) . .
C39 C40 C45 C46 87.6(2) . .
C41 C40 C45 C47 145.22(18) . .
C39 C40 C45 C47 -36.0(3) . .
C41 C40 C45 C48 28.0(3) . .
C39 C40 C45 C48 -153.2(2) . .
C43 C42 C49 C51 -114.3(2) . .
C41 C42 C49 C51 64.5(2) . .
C43 C42 C49 C52 126.3(2) . .
C41 C42 C49 C52 -55.0(3) . .
C43 C42 C49 C50 5.7(3) . .
C41 C42 C49 C50 -175.54(19) . .
C43 C44 C53 C56 -164.06(18) . .
C39 C44 C53 C56 12.3(3) . .
C43 C44 C53 C55 72.5(2) . .
C39 C44 C53 C55 -111.2(2) . .
C43 C44 C53 C54 -47.1(2) . .
C39 C44 C53 C54 129.3(2) . .
N62 V57 N58 C59 -30.44(15) . .
C89 V57 N58 C59 -145.18(15) . .
P94 V57 N58 C59 85.72(15) . .
N62 V57 N58 C63 157.04(13) . .
C89 V57 N58 C63 42.30(15) . .
P94 V57 N58 C63 -86.80(13) . .
C63 N58 C59 C60 -169.17(17) . .
V57 N58 C59 C60 18.2(2) . .
C63 N58 C59 C75 12.1(3) . .
V57 N58 C59 C75 -160.55(15) . .
N58 C59 C60 C61 8.4(3) . .
C75 C59 C60 C61 -172.8(2) . .
C59 C60 C61 N62 -10.1(3) . .
C59 C60 C61 C76 171.8(2) . .
C60 C61 N62 C77 160.02(17) . .
C76 C61 N62 C77 -22.0(3) . .
C60 C61 N62 V57 -14.7(3) . .
C76 C61 N62 V57 163.30(16) . .
N58 V57 N62 C61 28.61(15) . .
C89 V57 N62 C61 136.96(15) . .
P94 V57 N62 C61 -97.80(14) . .
N58 V57 N62 C77 -146.03(14) . .
C89 V57 N62 C77 -37.68(16) . .
P94 V57 N62 C77 87.56(13) . .
C59 N58 C63 C64 -92.2(2) . .
V57 N58 C63 C64 80.81(19) . .
C59 N58 C63 C68 88.4(2) . .
V57 N58 C63 C68 -98.65(17) . .
C68 C63 C64 C65 -0.5(3) . .
N58 C63 C64 C65 -179.93(17) . .
C68 C63 C64 C72 179.95(18) . .
N58 C63 C64 C72 0.5(3) . .
C63 C64 C65 C66 -2.5(3) . .
C72 C64 C65 C66 177.09(18) . .
C64 C65 C66 C67 2.9(3) . .
C65 C66 C67 C68 -0.3(3) . .
C66 C67 C68 C63 -2.5(3) . .
C66 C67 C68 C69 178.17(19) . .
C64 C63 C68 C67 2.9(3) . .
N58 C63 C68 C67 -177.61(17) . .
C64 C63 C68 C69 -177.79(18) . .
N58 C63 C68 C69 1.7(3) . .
C67 C68 C69 C70 83.7(3) . .
C63 C68 C69 C70 -95.6(2) . .
C67 C68 C69 C71 -41.7(3) . .
C63 C68 C69 C71 139.1(2) . .
C65 C64 C72 C73 65.2(2) . .
C63 C64 C72 C73 -115.3(2) . .
C65 C64 C72 C74 -58.0(2) . .
C63 C64 C72 C74 121.6(2) . .
C61 N62 C77 C82 107.1(2) . .
V57 N62 C77 C82 -78.1(2) . .
C61 N62 C77 C78 -74.4(2) . .
V57 N62 C77 C78 100.50(17) . .
C82 C77 C78 C79 2.2(3) . .
N62 C77 C78 C79 -176.38(17) . .
C82 C77 C78 C86 -176.57(19) . .
N62 C77 C78 C86 4.9(3) . .
C77 C78 C79 C80 0.9(3) . .
C86 C78 C79 C80 179.8(2) . .
C78 C79 C80 C81 -2.3(3) . .
C79 C80 C81 C82 0.6(3) . .
C80 C81 C82 C77 2.5(3) . .
C80 C81 C82 C83 -176.77(19) . .
C78 C77 C82 C81 -3.8(3) . .
N62 C77 C82 C81 174.69(17) . .
C78 C77 C82 C83 175.35(18) . .
N62 C77 C82 C83 -6.1(3) . .
C81 C82 C83 C84 -57.3(2) . .
C77 C82 C83 C84 123.5(2) . .
C81 C82 C83 C85 66.4(3) . .
C77 C82 C83 C85 -112.8(2) . .
C79 C78 C86 C88 -64.5(3) . .
C77 C78 C86 C88 114.3(3) . .
C79 C78 C86 C87 57.5(3) . .
C77 C78 C86 C87 -123.8(2) . .
N58 V57 C89 C90 178.6(2) . .
N62 V57 C89 C90 80.7(2) . .
P94 V57 C89 C90 -45.1(2) . .
V57 C89 C90 C92 55.3(3) . .
V57 C89 C90 C93 -65.6(3) . .
V57 C89 C90 C91 175.3(2) . .
N58 V57 P94 C95 -0.68(12) . .
N62 V57 P94 C95 104.80(12) . .
C89 V57 P94 C95 -128.21(12) . .
V57 P94 C95 C96 120.31(14) . .
V57 P94 C95 C100 -52.4(2) . .
C100 C95 C96 C97 14.7(3) . .
P94 C95 C96 C97 -158.36(14) . .
C100 C95 C96 C101 -165.79(17) . .
P94 C95 C96 C101 21.1(2) . .
C95 C96 C97 C98 -4.5(3) . .
C101 C96 C97 C98 175.96(17) . .
C96 C97 C98 C99 -6.2(3) . .
C96 C97 C98 C105 178.09(17) . .
C97 C98 C99 C100 6.6(3) . .
C105 C98 C99 C100 -177.49(17) . .
C98 C99 C100 C95 3.6(3) . .
C98 C99 C100 C109 -172.30(17) . .
C96 C95 C100 C99 -14.3(3) . .
P94 C95 C100 C99 158.42(14) . .
C96 C95 C100 C109 161.31(17) . .
P94 C95 C100 C109 -26.0(3) . .
C97 C96 C101 C103 100.2(2) . .
C95 C96 C101 C103 -79.3(2) . .
C97 C96 C101 C102 -19.0(2) . .
C95 C96 C101 C102 161.54(18) . .
C97 C96 C101 C104 -135.71(18) . .
C95 C96 C101 C104 44.8(3) . .
C97 C98 C105 C108 -130.1(2) . .
C99 C98 C105 C108 54.3(2) . .
C97 C98 C105 C106 -9.4(3) . .
C99 C98 C105 C106 175.03(18) . .
C97 C98 C105 C107 109.3(2) . .
C99 C98 C105 C107 -66.3(2) . .
C99 C100 C109 C110 -113.3(2) . .
C95 C100 C109 C110 71.1(2) . .
C99 C100 C109 C111 124.12(19) . .
C95 C100 C109 C111 -51.5(2) . .
C99 C100 C109 C112 6.2(3) . .
C95 C100 C109 C112 -169.38(19) . .
C116 C113 C114 C115 -1.0(5) 2_554 .
C113 C114 C115 C114 -87(100) . 2_554
C116 C114 C115 C114 -88(100) 2_554 2_554
C113 C114 C115 C116 -179.1(4) . .
C116 C114 C115 C116 180.0 2_554 .
C113 C114 C115 C116 0.9(4) . 2_554
C114 C115 C116 C113 0.9(4) 2_554 2_554
C114 C115 C116 C113 -179.1(4) . 2_554
C116 C115 C116 C113 128(100) 2_554 2_554
C114 C115 C116 C114 180.0 . 2_554
C116 C115 C116 C114 127(100) 2_554 2_554
