#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106093.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_7106093
loop_
_publ_author_name
'Johannes Forster'
'Benedikt Rosner'
'Marat M. Khusniyarov'
'Carsten Streb'
_publ_section_title
;
 Tuning the light absorption of a molecular vanadium oxide system for
 enhanced photooxidation performance
;
_journal_name_full               Chem.Commun.
_journal_page_first              3114
_journal_paper_doi               10.1039/c0cc05536k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C112 H252 N7 O40 V15'
_chemical_formula_weight         3101.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.192(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4325(17)
_cell_length_b                   17.0098(17)
_cell_length_c                   49.509(3)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.6
_cell_volume                     15401(2)
_computing_cell_refinement       'Nonius Kappa DIRAX'
_computing_data_collection       'Nonius Kappa SUPERGUI'
_computing_data_reduction        'Nonius Kappa SUPERGUI'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa Nonius single crystal diffractometer'
_diffrn_measurement_method       'Omega and Phi 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  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            200957
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         28096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0692
_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)+(0.1112P)²+62.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                21027
_reflns_number_total             28096
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CC05536K.TXT
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1182(7) 0.5334(7) 0.0974(2) 0.033(2) Uiso 0.50 1 d P . .
C2 C 0.0534(7) 0.5871(8) 0.0799(2) 0.041(3) Uiso 0.50 1 d P . .
C3 C 0.0160(7) 0.6123(7) 0.0759(2) 0.033(2) Uiso 0.50 1 d P . .
C4 C -0.0252(8) 0.5919(8) 0.0690(3) 0.047(3) Uiso 0.50 1 d P . .
C5 C -0.0444(10) 0.6751(11) 0.0584(3) 0.068(4) Uiso 0.50 1 d P . .
C6 C -0.0652(8) 0.6211(9) 0.0652(3) 0.051(3) Uiso 0.50 1 d P . .
C7 C -0.0815(11) 0.7057(11) 0.0566(4) 0.069(4) Uiso 0.50 1 d P . .
C8 C -0.1456(12) 0.7089(12) 0.0499(4) 0.191(8) Uiso 1 1 d . . .
C9 C 0.1573(7) 0.4545(8) 0.1028(2) 0.040(3) Uiso 0.50 1 d P . .
C10 C 0.1581(7) 0.5111(7) 0.1020(2) 0.035(2) Uiso 0.50 1 d P . .
C11 C 0.0384(6) 0.4798(7) 0.0556(2) 0.036(2) Uiso 0.50 1 d P . .
C12 C 0.0809(7) 0.4547(7) 0.0606(2) 0.041(3) Uiso 0.50 1 d P . .
C13 C 0.0890(8) 0.5131(8) 0.0353(3) 0.047(3) Uiso 0.50 1 d P . .
C14 C 0.1304(8) 0.4942(8) 0.0407(3) 0.049(3) Uiso 0.50 1 d P . .
C15 C 0.1051(9) 0.4442(10) 0.0129(3) 0.142(5) Uiso 1 1 d . . .
C16 C 0.1531(11) 0.3744(12) 0.0229(4) 0.181(7) Uiso 1 1 d . . .
C18 C -0.0105(6) 0.4839(7) 0.0982(2) 0.034(2) Uiso 0.50 1 d P . .
C19 C 0.0255(6) 0.5012(7) 0.1312(2) 0.035(2) Uiso 0.50 1 d P . .
C20 C -0.0217(9) 0.5212(9) 0.1262(3) 0.059(4) Uiso 0.50 1 d P . .
C21 C -0.0400(6) 0.4662(6) 0.1447(2) 0.032(2) Uiso 0.50 1 d P . .
C22 C 0.0161(10) 0.4741(10) 0.1490(4) 0.070(4) Uiso 0.50 1 d P . .
C23 C -0.0307(5) 0.5020(5) 0.17438(18) 0.074(2) Uiso 1 1 d . . .
C24 C 0.3583(6) 0.7564(7) -0.0099(2) 0.034(2) Uiso 0.50 1 d P . .
C25 C 0.3346(7) 0.7881(7) -0.0127(2) 0.034(2) Uiso 0.50 1 d P . .
C26 C 0.4078(9) 0.8100(10) 0.0039(3) 0.069(4) Uiso 0.50 1 d P . .
C27 C 0.4330(7) 0.7531(8) 0.0074(2) 0.042(3) Uiso 0.50 1 d P . .
C28 C 0.4935(9) 0.7751(10) -0.0106(3) 0.063(4) Uiso 0.50 1 d P . .
C29 C 0.4625(8) 0.8317(9) -0.0156(3) 0.056(3) Uiso 0.50 1 d P . .
C30 C 0.5285(12) 0.8756(13) -0.0025(4) 0.096(6) Uiso 0.50 1 d P . .
C31 C 0.2785(4) 0.8101(4) 0.02782(15) 0.0558(17) Uiso 1 1 d . . .
C32 C 0.2437(7) 0.8953(7) 0.0170(2) 0.042(3) Uiso 0.50 1 d P . .
C33 C 0.2995(9) 0.8908(10) 0.0186(3) 0.065(4) Uiso 0.50 1 d P . .
C34 C 0.2768(9) 0.9468(10) 0.0419(3) 0.063(4) Uiso 0.50 1 d P . .
C35 C 0.2259(6) 0.9526(7) 0.0412(2) 0.032(2) Uiso 0.50 1 d P . .
C36 C 0.2093(10) 1.0283(11) 0.0328(4) 0.166(6) Uiso 1 1 d . . .
C37 C 0.3026(3) 0.6698(4) 0.02006(12) 0.0403(13) Uiso 1 1 d . . .
C38 C 0.3135(4) 0.6022(4) 0.00048(14) 0.0545(17) Uiso 1 1 d . . .
C39 C 0.2967(8) 0.5149(8) 0.0167(3) 0.045(3) Uiso 0.50 1 d P . .
C40 C 0.3318(8) 0.5346(8) 0.0150(3) 0.043(3) Uiso 0.50 1 d P . .
C41 C 0.3392(7) 0.4645(8) -0.0059(3) 0.109(4) Uiso 1 1 d . . .
C42 C 0.3011(10) 0.4410(11) -0.0030(4) 0.070(4) Uiso 0.50 1 d P . .
C43 C 0.2166(3) 0.7447(4) -0.01450(13) 0.0435(14) Uiso 1 1 d . . .
C44 C 0.1498(4) 0.7145(4) -0.00226(14) 0.0532(17) Uiso 1 1 d . . .
C45 C 0.0823(7) 0.7225(7) -0.0236(2) 0.101(3) Uiso 1 1 d . . .
C46 C 0.0436(12) 0.7852(14) -0.0319(5) 0.097(6) Uiso 0.50 1 d P . .
C47 C 0.0238(11) 0.7012(11) -0.0193(4) 0.077(5) Uiso 0.50 1 d P . .
C48 C 0.6073(7) 0.0578(8) 0.0897(2) 0.037(3) Uiso 0.50 1 d P . .
C49 C 0.5865(8) 0.0910(9) 0.0890(3) 0.052(3) Uiso 0.50 1 d P . .
C50 C 0.5792(6) 0.0094(7) 0.0678(2) 0.099(3) Uiso 1 1 d . . .
C51 C 0.6505(8) -0.0092(9) 0.0489(3) 0.055(3) Uiso 0.50 1 d P . .
C52 C 0.6140(9) 0.0248(10) 0.0462(3) 0.062(4) Uiso 0.50 1 d P . .
C53 C 0.5971(11) -0.0334(12) 0.0258(4) 0.086(5) Uiso 0.50 1 d P . .
C54 C 0.7064(11) -0.0650(12) 0.0584(4) 0.087(5) Uiso 0.50 1 d P . .
C55 C 0.5732(4) 0.1421(7) 0.13102(16) 0.086(3) Uani 1 1 d . . .
C56 C 0.5337(5) 0.1442(6) 0.1563(2) 0.086(3) Uiso 1 1 d . . .
C57 C 0.5603(5) 0.2176(7) 0.17311(19) 0.094(3) Uani 1 1 d . . .
C58 C 0.5195(5) 0.2243(9) 0.1993(2) 0.119(5) Uani 1 1 d . . .
C59 C 0.5741(5) -0.0136(6) 0.13001(18) 0.077(2) Uiso 1 1 d . . .
C60 C 0.6518(5) -0.0136(8) 0.1454(2) 0.111(4) Uani 1 1 d . . .
C61 C 0.6703(8) -0.0972(8) 0.1570(3) 0.125(5) Uani 1 1 d . . .
C62 C 0.7013(12) -0.1467(16) 0.1437(8) 0.36(2) Uani 1 1 d . . .
C63 C 0.4731(5) 0.0628(7) 0.10408(19) 0.098(4) Uani 1 1 d . . .
C64 C 0.4458(5) 0.1373(7) 0.0896(2) 0.095(3) Uani 1 1 d . . .
C65 C 0.3673(6) 0.1249(7) 0.0745(2) 0.105(4) Uani 1 1 d . . .
C66 C 0.3375(6) 0.2007(7) 0.0618(3) 0.111(4) Uani 1 1 d . . .
C67 C 0.5011(4) 0.3939(4) 0.37655(15) 0.0508(16) Uani 1 1 d . . .
C68 C 0.5730(4) 0.3501(4) 0.3777(2) 0.073(2) Uani 1 1 d . . .
C69 C 0.5573(5) 0.2671(5) 0.3647(2) 0.076(2) Uani 1 1 d . . .
C70 C 0.6215(7) 0.2183(7) 0.3642(3) 0.057(4) Uani 0.50 1 d P . .
C71 C 0.5684(15) 0.2761(14) 0.3413(6) 0.127(11) Uani 0.50 1 d P . .
C72 C 0.5588(3) 0.5275(3) 0.37084(12) 0.0396(13) Uani 1 1 d . . .
C73 C 0.5311(3) 0.5339(4) 0.34038(14) 0.0498(16) Uani 1 1 d . . .
C74 C 0.5870(4) 0.5833(4) 0.32658(13) 0.0505(16) Uani 1 1 d . . .
C75 C 0.6575(4) 0.5377(6) 0.32339(17) 0.074(2) Uani 1 1 d . . .
C76 C 0.5513(4) 0.4793(4) 0.41655(14) 0.0602(19) Uani 1 1 d . . .
C77 C 0.5090(6) 0.4349(5) 0.43708(18) 0.087(3) Uani 1 1 d . . .
C78 C 0.5614(10) 0.4420(8) 0.4656(2) 0.150(6) Uani 1 1 d . . .
C79 C 0.5164(13) 0.3989(10) 0.4858(2) 0.190(9) Uani 1 1 d . . .
C80 C 0.4331(4) 0.5108(4) 0.38569(16) 0.0548(18) Uani 1 1 d . . .
C81 C 0.4316(4) 0.5932(4) 0.39892(18) 0.066(2) Uani 1 1 d . . .
C82 C 0.3564(4) 0.6249(5) 0.3941(2) 0.073(2) Uani 1 1 d . . .
C83 C 0.3519(5) 0.7065(5) 0.4077(2) 0.084(3) Uani 1 1 d . . .
C84 C 0.7971(3) 0.2990(4) 0.23571(11) 0.0386(13) Uani 1 1 d . . .
C85 C 0.7573(3) 0.3167(4) 0.26039(12) 0.0449(15) Uani 1 1 d . . .
C86 C 0.6748(4) 0.3033(4) 0.25214(17) 0.061(2) Uani 1 1 d . . .
C87 C 0.6337(4) 0.3253(6) 0.2762(2) 0.090(3) Uani 1 1 d . . .
C88 C 0.9086(3) 0.2806(4) 0.21504(10) 0.0366(13) Uani 1 1 d . . .
C89 C 0.9912(3) 0.2623(4) 0.21736(11) 0.0373(13) Uani 1 1 d . . .
C90 C 1.0134(3) 0.2670(4) 0.18827(11) 0.0366(13) Uani 1 1 d . . .
C91 C 1.0865(3) 0.2241(4) 0.18613(12) 0.0380(13) Uani 1 1 d . . .
C92 C 0.9022(3) 0.2301(4) 0.26288(11) 0.0409(14) Uani 1 1 d . . .
C93 C 0.8664(4) 0.1492(4) 0.25560(13) 0.0515(16) Uani 1 1 d . . .
C94 C 0.8926(4) 0.0904(4) 0.27766(14) 0.0544(17) Uani 1 1 d . . .
C95 C 0.8517(5) 0.0112(4) 0.27210(19) 0.071(2) Uani 1 1 d . . .
C96 C 0.9098(3) 0.3715(3) 0.25549(10) 0.0340(12) Uani 1 1 d . . .
C97 C 0.8939(4) 0.4450(4) 0.23812(12) 0.0508(16) Uani 1 1 d . . .
C98 C 0.9117(4) 0.5205(5) 0.25502(15) 0.064(2) Uani 1 1 d . . .
C99 C 0.8552(6) 0.5351(6) 0.2755(2) 0.091(3) Uani 1 1 d . . .
C100 C 0.2992(3) 0.0606(3) 0.22243(10) 0.0296(11) Uani 1 1 d . . .
C101 C 0.2870(3) 0.1333(3) 0.20419(10) 0.0320(12) Uani 1 1 d . . .
C102 C 0.2974(4) 0.1077(3) 0.17518(11) 0.0424(14) Uani 1 1 d . . .
C103 C 0.2971(4) 0.1785(4) 0.15598(12) 0.0474(15) Uani 1 1 d . . .
C104 C 0.2100(3) 0.0926(3) 0.25552(11) 0.0298(11) Uani 1 1 d . . .
C105 C 0.1548(3) 0.0267(3) 0.24787(11) 0.0339(12) Uani 1 1 d . . .
C106 C 0.0774(3) 0.0600(4) 0.24659(14) 0.0442(14) Uani 1 1 d . . .
C107 C 0.0200(3) -0.0034(4) 0.23771(13) 0.0489(16) Uani 1 1 d . . .
C108 C 0.3114(3) -0.0059(3) 0.26607(10) 0.0272(11) Uani 1 1 d . . .
C109 C 0.3098(3) -0.0060(3) 0.29703(10) 0.0332(12) Uani 1 1 d . . .
C110 C 0.3164(3) -0.0929(3) 0.30700(11) 0.0368(13) Uani 1 1 d . . .
C111 C 0.2444(4) -0.1390(4) 0.30014(13) 0.0459(15) Uani 1 1 d . . .
C112 C 0.3348(3) 0.1404(3) 0.26525(10) 0.0299(11) Uani 1 1 d . . .
C113 C 0.4169(3) 0.1339(3) 0.26276(11) 0.0346(12) Uani 1 1 d . . .
C114 C 0.4571(3) 0.2032(4) 0.27783(13) 0.0433(14) Uani 1 1 d . . .
C115 C 0.4314(4) 0.2842(4) 0.26607(17) 0.061(2) Uani 1 1 d . . .
C116 C 0.6275(9) 0.6169(10) 0.0800(3) 0.066(4) Uiso 0.50 1 d P . .
C117 C 0.6078(8) 0.6502(9) 0.0999(3) 0.055(3) Uiso 0.50 1 d P . .
C118 C 0.6032(5) 0.5645(6) 0.1066(2) 0.024(2) Uiso 0.50 1 d P . .
C119 C 0.5787(7) 0.6086(8) 0.1026(2) 0.040(3) Uiso 0.50 1 d P . .
C120 C 0.5889(8) 0.5111(8) 0.0814(3) 0.053(3) Uiso 0.50 1 d P . .
C121 C 0.5579(6) 0.4628(7) 0.0967(2) 0.034(2) Uiso 0.50 1 d P . .
C123 C 0.4556(5) 0.4012(5) 0.06168(18) 0.074(2) Uiso 1 1 d . . .
C124 C 0.5039(8) 0.4170(8) 0.0381(3) 0.130(4) Uiso 1 1 d . . .
C125 C 0.5211(8) 0.5399(9) 0.0613(3) 0.062(4) Uiso 0.50 1 d P . .
C126 C 0.6681(11) 0.6725(12) 0.0827(4) 0.081(5) Uiso 0.50 1 d P . .
C127 C 0.6182(12) 0.6998(13) 0.0657(4) 0.093(6) Uiso 0.50 1 d P . .
C128 C 0.5235(7) 0.4607(7) 0.1551(3) 0.041(3) Uiso 0.50 1 d P . .
C129 C 0.4660(15) 0.4837(16) 0.1525(6) 0.118(8) Uiso 0.50 1 d P . .
C130 C 0.5292(6) 0.5344(7) 0.1390(2) 0.037(3) Uiso 0.50 1 d P . .
C131 C 0.5281(11) 0.4764(13) 0.1361(4) 0.090(6) Uiso 0.50 1 d P . .
C132 C 0.4704(6) 0.4741(7) 0.1754(2) 0.091(3) Uiso 1 1 d . . .
C133 C 0.4586(9) 0.4058(10) 0.1927(3) 0.157(6) Uiso 1 1 d . . .
C134 C 0.2735(7) 0.4365(8) 0.1255(3) 0.047(3) Uiso 0.50 1 d P . .
C135 C 0.2013(8) 0.4330(8) 0.1065(3) 0.050(3) Uiso 0.50 1 d P . .
C136 C 0.2296(8) 0.4685(9) 0.1234(3) 0.058(4) Uiso 0.50 1 d P . .
C138 C 0.6913(5) 0.5721(5) 0.15079(17) 0.070(2) Uiso 1 1 d . . .
C139 C 0.7692(5) 0.5604(5) 0.16087(17) 0.071(2) Uiso 1 1 d . . .
C140 C 0.7940(4) 0.6144(5) 0.18584(16) 0.065(2) Uiso 1 1 d . . .
C141 C 0.6584(6) 0.5083(7) 0.1297(2) 0.031(2) Uiso 0.50 1 d P . .
C142 C 0.6745(7) 0.5332(8) 0.1219(3) 0.039(3) Uiso 0.50 1 d P . .
C143 C 0.5711(11) 0.7600(12) 0.0047(4) 0.086(5) Uiso 0.50 1 d P . .
C144 C 0.0302(6) 0.4583(7) 0.1040(2) 0.036(2) Uiso 0.50 1 d P . .
C145 C 0.4785(7) 0.4696(8) 0.0820(2) 0.043(3) Uiso 0.50 1 d P . .
C146 C 0.722(2) 0.802(2) 0.0682(8) 0.187(15) Uiso 0.50 1 d P . .
C147 C 0.6661(17) 0.7647(18) 0.0841(6) 0.134(9) Uiso 0.50 1 d P . .
C148 C 0.3109(9) 0.3746(10) 0.1262(3) 0.070(4) Uiso 0.50 1 d P . .
N1 N 0.0406(5) 0.5282(5) 0.08174(17) 0.0300(19) Uiso 0.50 1 d P . .
N1A N 0.0824(5) 0.5032(6) 0.08661(18) 0.034(2) Uiso 0.50 1 d P . .
N3 N 0.2865(3) 0.7489(3) 0.00567(9) 0.0452(13) Uani 1 1 d . . .
N4 N 0.5534(4) 0.0672(5) 0.11387(14) 0.087(3) Uani 1 1 d . . .
N5 N 0.5107(3) 0.4777(3) 0.38748(11) 0.0456(12) Uani 1 1 d . . .
N6 N 0.8800(2) 0.2953(3) 0.24241(8) 0.0309(10) Uani 1 1 d . . .
N7 N 0.2894(2) 0.0722(2) 0.25229(8) 0.0253(9) Uani 1 1 d . . .
N2 N 0.5801(5) 0.5303(6) 0.11605(18) 0.039(2) Uiso 0.55 1 d P . .
N2A N 0.5383(7) 0.5560(8) 0.1244(3) 0.051(3) Uiso 0.45 1 d P . .
O1 O 0.2243(2) 0.9079(2) 0.15312(7) 0.0353(9) Uani 1 1 d . . .
O2 O 0.12234(18) 0.7998(2) 0.17062(7) 0.0287(8) Uani 1 1 d . . .
O3 O 0.2419(2) 0.7106(3) 0.15602(9) 0.0522(12) Uani 1 1 d . . .
O4 O 0.3372(2) 0.7422(2) 0.19811(7) 0.0310(8) Uani 1 1 d . . .
O5 O 0.40081(17) 0.8872(2) 0.21755(6) 0.0243(7) Uani 1 1 d . . .
O6 O 0.36754(19) 0.9024(3) 0.15991(7) 0.0377(9) Uani 1 1 d . . .
O7 O 0.51025(18) 0.8510(2) 0.18042(7) 0.0311(8) Uani 1 1 d . . .
O8 O 0.4414(2) 0.7026(2) 0.16723(7) 0.0376(9) Uani 1 1 d . . .
O9 O 0.50638(18) 0.7829(2) 0.12496(7) 0.0312(8) Uani 1 1 d . . .
O10 O 0.3669(2) 0.8512(3) 0.10993(9) 0.0497(12) Uani 1 1 d . . .
O11 O 0.4001(2) 0.7141(2) 0.08163(7) 0.0305(8) Uani 1 1 d . . .
O12 O 0.3416(2) 0.6538(2) 0.12803(7) 0.0403(9) Uani 1 1 d . . .
O13 O 0.2389(2) 0.6949(2) 0.08187(7) 0.0348(9) Uani 1 1 d . . .
O14 O 0.2225(2) 0.8504(2) 0.10320(7) 0.0338(8) Uani 1 1 d . . .
O15 O 0.12110(19) 0.7327(2) 0.11549(7) 0.0347(9) Uani 1 1 d . . .
O16 O 0.1239(2) 0.7928(3) 0.06396(7) 0.0423(10) Uani 1 1 d . . .
O17 O 0.3331(3) 0.5693(2) 0.08199(9) 0.0535(12) Uani 1 1 d . . .
O18 O 0.4681(2) 0.8567(2) 0.07539(8) 0.0458(11) Uani 1 1 d . . .
O19 O 0.5869(2) 0.7171(2) 0.16981(7) 0.0401(10) Uani 1 1 d . . .
O20 O 0.4625(2) 1.0022(2) 0.18818(8) 0.0403(9) Uani 1 1 d . . .
O21 O 0.24036(17) 0.8678(2) 0.20998(6) 0.0245(7) Uani 1 1 d . . .
O22 O 0.3294(2) 0.7862(2) 0.24972(7) 0.0306(8) Uani 1 1 d . . .
O23 O 0.3360(2) 0.5877(2) 0.17975(8) 0.0412(10) Uani 1 1 d . . .
O24 O 0.1126(3) 0.6397(2) 0.16095(8) 0.0478(11) Uani 1 1 d . . .
O25 O 0.12646(19) 0.9577(2) 0.18462(7) 0.0339(8) Uani 1 1 d . . .
O26 O 0.2959(2) 0.9957(2) 0.11617(7) 0.0365(9) Uani 1 1 d . . .
O27 O 0.7151(2) 0.3754(2) 0.07160(8) 0.0392(9) Uani 1 1 d . . .
O28 O 0.8731(2) 0.3531(2) 0.09092(8) 0.0400(9) Uani 1 1 d . . .
O29 O 0.8817(2) 0.1854(2) 0.09510(8) 0.0387(9) Uani 1 1 d . . .
O30 O 0.7224(2) 0.2088(2) 0.07842(8) 0.0365(9) Uani 1 1 d . . .
O31 O 0.8047(3) 0.0965(2) 0.05318(8) 0.0482(11) Uani 1 1 d . . .
O32 O 0.7783(2) 0.0669(2) 0.10341(8) 0.0446(10) Uani 1 1 d . . .
O33 O 0.8574(2) 0.2785(3) 0.14147(8) 0.0419(10) Uani 1 1 d . . .
O34 O 0.6983(2) 0.3067(3) 0.12361(8) 0.0473(11) Uani 1 1 d . . .
O35 O 0.7494(2) 0.2176(3) 0.17119(9) 0.0523(12) Uani 1 1 d . . .
O36 O 0.7717(3) 0.3690(3) 0.17304(9) 0.0624(14) Uani 1 1 d . . .
O37 O 0.9881(2) 0.2794(3) 0.12088(8) 0.0487(11) Uani 1 1 d . . .
O38 O 0.8061(3) 0.5036(2) 0.09204(9) 0.0560(12) Uani 1 1 d . . .
O39 O 0.8288(3) 0.4442(2) 0.04459(8) 0.0481(11) Uani 1 1 d . . .
O40 O 0.5947(2) 0.2872(3) 0.07981(9) 0.0584(14) Uani 1 1 d . . .
V1 V 0.29533(4) 0.90882(4) 0.127516(15) 0.01894(17) Uani 1 1 d . . .
V2 V 0.17885(4) 0.88449(5) 0.179503(15) 0.02100(18) Uani 1 1 d . . .
V3 V 0.15008(5) 0.71850(5) 0.151163(17) 0.0279(2) Uani 1 1 d . . .
V4 V 0.33968(5) 0.67266(5) 0.166911(16) 0.02380(19) Uani 1 1 d . . .
V5 V 0.32672(4) 0.81832(4) 0.218934(14) 0.01809(17) Uani 1 1 d . . .
V6 V 0.43420(4) 0.91240(5) 0.185969(15) 0.02198(18) Uani 1 1 d . . .
V7 V 0.51055(4) 0.76196(5) 0.160702(16) 0.0267(2) Uani 1 1 d . . .
V8 V 0.43518(4) 0.80378(5) 0.097717(15) 0.02367(19) Uani 1 1 d . . .
V9 V 0.32815(5) 0.65702(5) 0.093943(16) 0.0272(2) Uani 1 1 d . . .
V10 V 0.17735(5) 0.76962(5) 0.091003(16) 0.0272(2) Uani 1 1 d . . .
V11 V 0.68155(4) 0.29468(6) 0.088492(17) 0.0282(2) Uani 1 1 d . . .
V12 V 0.80614(6) 0.42303(5) 0.074465(18) 0.0347(2) Uani 1 1 d . . .
V13 V 0.90139(4) 0.27491(5) 0.112378(17) 0.0265(2) Uani 1 1 d . . .
V14 V 0.79589(5) 0.13578(5) 0.082405(18) 0.0299(2) Uani 1 1 d . . .
V15 V 0.76788(5) 0.29302(6) 0.153521(17) 0.0329(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 N1A 115.8(17) . . ?
C10 C1 C9 34.2(11) . . ?
N1A C1 C9 84.4(11) . . ?
C10 C1 N1 147.4(16) . . ?
N1A C1 N1 31.6(8) . . ?
C9 C1 N1 115.1(9) . . ?
C10 C1 C2 161.2(15) . . ?
N1A C1 C2 66.4(10) . . ?
C9 C1 C2 150.1(10) . . ?
N1 C1 C2 37.6(6) . . ?
C3 C2 N1 109.5(17) . . ?
C3 C2 C4 28.8(11) . . ?
N1 C2 C4 82.1(11) . . ?
C3 C2 N1A 142.8(16) . . ?
N1 C2 N1A 33.4(7) . . ?
C4 C2 N1A 115.1(10) . . ?
C3 C2 C1 161.7(16) . . ?
N1 C2 C1 65.1(9) . . ?
C4 C2 C1 145.8(11) . . ?
N1A C2 C1 34.1(5) . . ?
C2 C3 C4 124(2) . . ?
C2 C3 N1 40.0(11) . . ?
C4 C3 N1 85.7(14) . . ?
C2 C3 C6 153.8(17) . . ?
C4 C3 C6 29.7(12) . . ?
N1 C3 C6 114.5(10) . . ?
C2 C3 C5 159.3(16) . . ?
C4 C3 C5 64.2(14) . . ?
N1 C3 C5 148.4(11) . . ?
C6 C3 C5 38.0(8) . . ?
C3 C4 C6 122(2) . . ?
C3 C4 C2 27.1(11) . . ?
C6 C4 C2 148.6(19) . . ?
C3 C4 C5 85.3(15) . . ?
C6 C4 C5 42.4(13) . . ?
C2 C4 C5 110.4(13) . . ?
C3 C4 N1 63.6(12) . . ?
C6 C4 N1 167.4(17) . . ?
C2 C4 N1 37.4(6) . . ?
C5 C4 N1 147.5(13) . . ?
C7 C5 C6 104(2) . . ?
C7 C5 C4 138(2) . . ?
C6 C5 C4 34.3(11) . . ?
C7 C5 C3 154(2) . . ?
C6 C5 C3 62.4(13) . . ?
C4 C5 C3 30.5(7) . . ?
C7 C5 C8 20.9(17) . . ?
C6 C5 C8 87.2(15) . . ?
C4 C5 C8 121.4(13) . . ?
C3 C5 C8 147.7(13) . . ?
C4 C6 C5 103(2) . . ?
C4 C6 C7 136.0(19) . . ?
C5 C6 C7 33.1(12) . . ?
C4 C6 C3 28.7(11) . . ?
C5 C6 C3 79.6(14) . . ?
C7 C6 C3 109.9(13) . . ?
C5 C7 C8 144(3) . . ?
C5 C7 C6 42.8(16) . . ?
C8 C7 C6 106.0(18) . . ?
C7 C8 C5 14.9(12) . . ?
C135 C9 C10 113.7(19) . . ?
C135 C9 C1 142.7(17) . . ?
C10 C9 C1 29.1(9) . . ?
C135 C9 C136 42.1(12) . . ?
C10 C9 C136 82.1(13) . . ?
C1 C9 C136 108.7(11) . . ?
C135 C9 N1A 162.6(16) . . ?
C10 C9 N1A 61.0(10) . . ?
C1 C9 N1A 33.2(5) . . ?
C136 C9 N1A 141.8(11) . . ?
C1 C10 C9 116.7(18) . . ?
C1 C10 N1A 34.4(10) . . ?
C9 C10 N1A 85.1(12) . . ?
C1 C10 C135 148.2(16) . . ?
C9 C10 C135 31.6(10) . . ?
N1A C10 C135 115.1(10) . . ?
C1 C10 C136 158.4(15) . . ?
C9 C10 C136 64.8(11) . . ?
N1A C10 C136 148.4(10) . . ?
C135 C10 C136 38.7(7) . . ?
C12 C11 N1 95.5(12) . . ?
C12 C11 C13 77.0(12) . . ?
N1 C11 C13 113.2(9) . . ?
C12 C11 N1A 64.0(11) . . ?
N1 C11 N1A 31.5(4) . . ?
C13 C11 N1A 103.9(9) . . ?
C12 C11 C14 52.5(11) . . ?
N1 C11 C14 108.7(8) . . ?
C13 C11 C14 24.7(6) . . ?
N1A C11 C14 88.4(7) . . ?
C11 C12 N1A 84.0(12) . . ?
C11 C12 C14 100.6(14) . . ?
N1A C12 C14 110.3(10) . . ?
C11 C12 C13 70.2(12) . . ?
N1A C12 C13 109.1(10) . . ?
C14 C12 C13 30.5(6) . . ?
C11 C12 N1 55.5(10) . . ?
N1A C12 N1 28.5(4) . . ?
C14 C12 N1 111.9(9) . . ?
C13 C12 N1 96.1(8) . . ?
C14 C13 C11 104.4(16) . . ?
C14 C13 C12 71.8(14) . . ?
C11 C13 C12 32.8(6) . . ?
C14 C13 C15 73.3(15) . . ?
C11 C13 C15 110.2(11) . . ?
C12 C13 C15 97.2(10) . . ?
C13 C14 C12 77.7(15) . . ?
C13 C14 C15 77.2(15) . . ?
C12 C14 C15 100.3(10) . . ?
C13 C14 C11 50.9(13) . . ?
C12 C14 C11 27.0(6) . . ?
C15 C14 C11 94.8(9) . . ?
C16 C15 C14 92.1(12) . . ?
C16 C15 C13 118.3(13) . . ?
C14 C15 C13 29.5(6) . . ?
C144 C18 N1 82.0(12) . . ?
C144 C18 C20 96.4(13) . . ?
N1 C18 C20 115.7(10) . . ?
C144 C18 C19 63.9(11) . . ?
N1 C18 C19 103.6(8) . . ?
C20 C18 C19 32.9(6) . . ?
C144 C18 N1A 54.8(10) . . ?
N1 C18 N1A 27.2(4) . . ?
C20 C18 N1A 114.9(9) . . ?
C19 C18 N1A 90.1(7) . . ?
C20 C19 C22 98.2(17) . . ?
C20 C19 C144 95.1(14) . . ?
C22 C19 C144 124.8(15) . . ?
C20 C19 C21 61.0(12) . . ?
C22 C19 C21 40.9(11) . . ?
C144 C19 C21 108.8(9) . . ?
C20 C19 C18 64.5(12) . . ?
C22 C19 C18 131.0(14) . . ?
C144 C19 C18 31.0(5) . . ?
C21 C19 C18 96.6(8) . . ?
C19 C20 C21 82.6(14) . . ?
C19 C20 C22 43.1(11) . . ?
C21 C20 C22 42.2(9) . . ?
C19 C20 C18 82.6(13) . . ?
C21 C20 C18 112.7(12) . . ?
C22 C20 C18 110.9(13) . . ?
C19 C20 C144 55.0(11) . . ?
C21 C20 C144 100.8(11) . . ?
C22 C20 C144 85.0(11) . . ?
C18 C20 C144 28.0(5) . . ?
C22 C21 C20 74.3(13) . . ?
C22 C21 C19 40.4(11) . . ?
C20 C21 C19 36.4(7) . . ?
C22 C21 C23 76.7(12) . . ?
C20 C21 C23 110.5(10) . . ?
C19 C21 C23 104.5(8) . . ?
C21 C22 C19 98.7(17) . . ?
C21 C22 C20 63.5(12) . . ?
C19 C22 C20 38.6(10) . . ?
C21 C22 C23 66.3(11) . . ?
C19 C22 C23 132.2(16) . . ?
C20 C22 C23 100.5(12) . . ?
C21 C23 C22 37.0(7) . . ?
C25 C24 C26 86.9(17) . . ?
C25 C24 C27 129.5(18) . . ?
C26 C24 C27 42.8(8) . . ?
C25 C24 N3 68.1(14) . . ?
C26 C24 N3 109.8(10) . . ?
C27 C24 N3 117.5(9) . . ?
C24 C25 N3 86.5(15) . . ?
C24 C25 C26 66.2(15) . . ?
N3 C25 C26 109.2(10) . . ?
C27 C26 C24 74.7(13) . . ?
C27 C26 C25 101.5(15) . . ?
C24 C26 C25 26.9(6) . . ?
C27 C26 C29 90.7(14) . . ?
C24 C26 C29 106.7(13) . . ?
C25 C26 C29 108.9(12) . . ?
C27 C26 C28 54.6(11) . . ?
C24 C26 C28 97.6(12) . . ?
C25 C26 C28 115.8(12) . . ?
C29 C26 C28 36.3(8) . . ?
C26 C27 C24 62.5(12) . . ?
C26 C27 C28 91.0(14) . . ?
C24 C27 C28 109.2(10) . . ?
C26 C27 C29 54.3(11) . . ?
C24 C27 C29 86.7(9) . . ?
C28 C27 C29 36.9(7) . . ?
C29 C28 C143 131.0(17) . . ?
C29 C28 C27 87.4(13) . . ?
C143 C28 C27 111.2(13) . . ?
C29 C28 C30 54.2(12) . . ?
C143 C28 C30 76.9(12) . . ?
C27 C28 C30 110.7(12) . . ?
C29 C28 C26 53.2(11) . . ?
C143 C28 C26 128.5(13) . . ?
C27 C28 C26 34.4(7) . . ?
C30 C28 C26 85.0(11) . . ?
C28 C29 C30 88.3(15) . . ?
C28 C29 C26 90.5(14) . . ?
C30 C29 C26 114.0(14) . . ?
C28 C29 C27 55.7(11) . . ?
C30 C29 C27 111.7(13) . . ?
C26 C29 C27 35.0(8) . . ?
C29 C30 C28 37.6(9) . . ?
C33 C31 N3 110.5(8) . . ?
C33 C31 C32 37.5(7) . . ?
N3 C31 C32 115.7(6) . . ?
C33 C32 C34 72.1(13) . . ?
C33 C32 C35 106.5(14) . . ?
C34 C32 C35 34.4(7) . . ?
C33 C32 C31 64.1(12) . . ?
C34 C32 C31 97.9(9) . . ?
C35 C32 C31 113.4(9) . . ?
C32 C33 C31 78.4(13) . . ?
C32 C33 C34 70.1(13) . . ?
C31 C33 C34 102.9(11) . . ?
C35 C34 C32 75.0(13) . . ?
C35 C34 C33 112.7(16) . . ?
C32 C34 C33 37.8(8) . . ?
C35 C34 C36 44.4(11) . . ?
C32 C34 C36 92.4(11) . . ?
C33 C34 C36 119.6(12) . . ?
C34 C35 C36 107.0(16) . . ?
C34 C35 C32 70.6(13) . . ?
C36 C35 C32 113.6(11) . . ?
C35 C36 C34 28.6(7) . . ?
N3 C37 C38 113.4(5) . . ?
C40 C38 C37 109.9(7) . . ?
C40 C38 C39 24.3(6) . . ?
C37 C38 C39 107.8(6) . . ?
C40 C39 C42 100.1(18) . . ?
C40 C39 C41 70.7(16) . . ?
C42 C39 C41 29.5(7) . . ?
C40 C39 C38 49.8(14) . . ?
C42 C39 C38 111.5(10) . . ?
C41 C39 C38 90.3(8) . . ?
C39 C40 C38 106.0(18) . . ?
C39 C40 C41 83.3(17) . . ?
C38 C40 C41 108.8(10) . . ?
C39 C40 C42 57.0(16) . . ?
C38 C40 C42 115.0(10) . . ?
C41 C40 C42 26.4(7) . . ?
C42 C41 C40 95.8(19) . . ?
C42 C41 C39 69.9(17) . . ?
C40 C41 C39 26.0(6) . . ?
C41 C42 C39 80.6(18) . . ?
C41 C42 C40 57.8(16) . . ?
C39 C42 C40 22.9(6) . . ?
C44 C43 N3 114.3(5) . . ?
C43 C44 C45 108.8(7) . . ?
C47 C45 C46 80.5(15) . . ?
C47 C45 C44 121.9(13) . . ?
C46 C45 C44 130.3(14) . . ?
C45 C46 C47 46.0(11) . . ?
C45 C47 C46 53.5(12) . . ?
C49 C48 C50 107(2) . . ?
C49 C48 N4 64.5(17) . . ?
C50 C48 N4 114.5(9) . . ?
C48 C49 N4 91.2(19) . . ?
C48 C49 C50 50.7(16) . . ?
N4 C49 C50 105.7(10) . . ?
C52 C50 C48 109.4(12) . . ?
C52 C50 C49 108.5(11) . . ?
C48 C50 C49 22.0(6) . . ?
C52 C50 C51 30.1(8) . . ?
C48 C50 C51 106.9(10) . . ?
C49 C50 C51 117.7(9) . . ?
C52 C51 C54 169(2) . . ?
C52 C51 C53 69.1(16) . . ?
C54 C51 C53 116.9(15) . . ?
C52 C51 C50 49.4(14) . . ?
C54 C51 C50 120.2(13) . . ?
C53 C51 C50 89.6(12) . . ?
C51 C52 C50 100.5(18) . . ?
C51 C52 C53 75.3(17) . . ?
C50 C52 C53 110.4(15) . . ?
C52 C53 C51 35.6(9) . . ?
C56 C55 N4 111.4(6) . . ?
C55 C56 C57 108.1(8) . . ?
C56 C57 C58 110.4(8) . . ?
C60 C59 N4 113.3(7) . . ?
C59 C60 C61 109.3(10) . . ?
C62 C61 C60 121.0(14) . . ?
N4 C63 C64 111.6(7) . . ?
C63 C64 C65 110.3(8) . . ?
C66 C65 C64 110.6(9) . . ?
C68 C67 N5 112.5(5) . . ?
C67 C68 C69 108.2(6) . . ?
C71 C69 C70 79.7(16) . . ?
C71 C69 C68 103.7(13) . . ?
C70 C69 C68 114.6(9) . . ?
C69 C70 C71 44.0(8) . . ?
C69 C71 C70 56.3(16) . . ?
C73 C72 N5 115.0(5) . . ?
C72 C73 C74 108.3(5) . . ?
C75 C74 C73 112.9(6) . . ?
N5 C76 C77 112.3(6) . . ?
C76 C77 C78 103.9(8) . . ?
C79 C78 C77 102.6(11) . . ?
N5 C80 C81 112.0(5) . . ?
C82 C81 C80 109.1(6) . . ?
C81 C82 C83 110.8(7) . . ?
N6 C84 C85 113.7(4) . . ?
C84 C85 C86 108.4(5) . . ?
C85 C86 C87 108.9(7) . . ?
N6 C88 C89 114.3(4) . . ?
C90 C89 C88 107.1(4) . . ?
C89 C90 C91 111.9(4) . . ?
N6 C92 C93 114.9(5) . . ?
C94 C93 C92 109.3(5) . . ?
C93 C94 C95 110.0(6) . . ?
N6 C96 C97 115.1(4) . . ?
C96 C97 C98 111.3(5) . . ?
C97 C98 C99 111.7(6) . . ?
N7 C100 C101 116.1(4) . . ?
C100 C101 C102 107.2(4) . . ?
C103 C102 C101 111.5(5) . . ?
C105 C104 N7 115.0(4) . . ?
C106 C105 C104 109.1(4) . . ?
C105 C106 C107 111.0(5) . . ?
N7 C108 C109 114.2(4) . . ?
C108 C109 C110 107.8(4) . . ?
C111 C110 C109 112.5(5) . . ?
N7 C112 C113 114.0(4) . . ?
C114 C113 C112 109.0(4) . . ?
C113 C114 C115 113.2(6) . . ?
C126 C116 C117 77.8(15) . . ?
C126 C116 C119 113.9(16) . . ?
C117 C116 C119 36.5(9) . . ?
C126 C116 C127 51.6(13) . . ?
C117 C116 C127 85.5(14) . . ?
C119 C116 C127 111.7(14) . . ?
C126 C116 C118 123.1(16) . . ?
C117 C116 C118 59.1(10) . . ?
C119 C116 C118 31.3(6) . . ?
C127 C116 C118 142.5(14) . . ?
C126 C116 C120 162.1(17) . . ?
C117 C116 C120 104.6(13) . . ?
C119 C116 C120 68.6(9) . . ?
C127 C116 C120 145.6(14) . . ?
C118 C116 C120 49.6(7) . . ?
C119 C117 C116 89.8(16) . . ?
C119 C117 C118 32.7(10) . . ?
C116 C117 C118 76.2(12) . . ?
C119 C117 C126 139.3(18) . . ?
C116 C117 C126 50.3(11) . . ?
C118 C117 C126 115.5(13) . . ?
C119 C117 C127 126.6(16) . . ?
C116 C117 C127 54.9(11) . . ?
C118 C117 C127 129.5(12) . . ?
C126 C117 C127 40.7(10) . . ?
C119 C118 N2 114.3(15) . . ?
C119 C118 C117 33.6(10) . . ?
N2 C118 C117 143.0(13) . . ?
C119 C118 C142 142.2(14) . . ?
N2 C118 C142 87.2(11) . . ?
C117 C118 C142 112.3(10) . . ?
C119 C118 C120 106.5(13) . . ?
N2 C118 C120 89.8(11) . . ?
C117 C118 C120 113.6(10) . . ?
C142 C118 C120 104.2(9) . . ?
C119 C118 N2A 78.7(12) . . ?
N2 C118 N2A 36.9(9) . . ?
C117 C118 N2A 106.3(10) . . ?
C142 C118 N2A 111.0(9) . . ?
C120 C118 N2A 109.6(9) . . ?
C119 C118 C116 63.6(12) . . ?
N2 C118 C116 160.7(13) . . ?
C117 C118 C116 44.7(8) . . ?
C142 C118 C116 105.7(10) . . ?
C120 C118 C116 73.4(9) . . ?
N2A C118 C116 140.7(10) . . ?
C119 C118 C141 149.7(13) . . ?
N2 C118 C141 64.5(10) . . ?
C117 C118 C141 129.9(9) . . ?
C142 C118 C141 22.7(5) . . ?
C120 C118 C141 103.8(9) . . ?
N2A C118 C141 90.3(8) . . ?
C116 C118 C141 127.9(9) . . ?
C119 C118 C121 120.2(12) . . ?
N2 C118 C121 48.3(9) . . ?
C117 C118 C121 146.9(9) . . ?
C142 C118 C121 97.5(8) . . ?
C120 C118 C121 41.5(6) . . ?
N2A C118 C121 74.3(7) . . ?
C116 C118 C121 114.6(8) . . ?
C141 C118 C121 82.8(7) . . ?
C118 C119 C117 113.6(18) . . ?
C118 C119 N2 32.8(9) . . ?
C117 C119 N2 141.8(16) . . ?
C118 C119 C116 85.1(13) . . ?
C117 C119 C116 53.7(13) . . ?
N2 C119 C116 115.6(11) . . ?
C118 C119 N2A 69.5(11) . . ?
C117 C119 N2A 147.2(16) . . ?
N2 C119 N2A 37.4(6) . . ?
C116 C119 N2A 152.3(12) . . ?
C118 C119 C120 48.1(10) . . ?
C117 C119 C120 118.6(15) . . ?
N2 C119 C120 59.4(7) . . ?
C116 C119 C120 65.6(9) . . ?
N2A C119 C120 88.5(9) . . ?
C121 C120 C118 86.6(10) . . ?
C121 C120 C125 101.2(11) . . ?
C118 C120 C125 111.8(11) . . ?
C121 C120 N2 56.7(8) . . ?
C118 C120 N2 30.0(5) . . ?
C125 C120 N2 113.1(10) . . ?
C121 C120 C116 142.9(12) . . ?
C118 C120 C116 57.1(8) . . ?
C125 C120 C116 87.4(10) . . ?
N2 C120 C116 86.7(8) . . ?
C121 C120 C119 98.2(10) . . ?
C118 C120 C119 25.4(5) . . ?
C125 C120 C119 87.3(9) . . ?
N2 C120 C119 46.3(6) . . ?
C116 C120 C119 45.8(7) . . ?
C120 C121 N2 77.7(9) . . ?
C120 C121 C145 97.8(10) . . ?
N2 C121 C145 113.8(9) . . ?
C120 C121 C118 51.8(8) . . ?
N2 C121 C118 25.8(4) . . ?
C145 C121 C118 113.5(8) . . ?
C145 C123 C124 102.7(9) . . ?
C120 C125 C145 78.7(9) . . ?
C116 C126 C127 79.8(17) . . ?
C116 C126 C117 51.9(12) . . ?
C127 C126 C117 86.8(16) . . ?
C116 C126 C147 141(2) . . ?
C127 C126 C147 69.0(17) . . ?
C117 C126 C147 101.6(17) . . ?
C126 C127 C116 48.6(13) . . ?
C126 C127 C147 64.7(17) . . ?
C116 C127 C147 109.6(18) . . ?
C126 C127 C117 52.5(13) . . ?
C116 C127 C117 39.6(9) . . ?
C147 C127 C117 84.8(15) . . ?
C131 C128 C129 89(2) . . ?
C131 C128 C130 41.3(14) . . ?
C129 C128 C130 77.0(17) . . ?
C131 C128 C132 137.1(18) . . ?
C129 C128 C132 48.7(15) . . ?
C130 C128 C132 108.9(10) . . ?
C128 C129 C132 83(2) . . ?
C128 C129 C131 41.8(13) . . ?
C132 C129 C131 125(2) . . ?
C128 C129 C130 61.7(15) . . ?
C132 C129 C130 121(2) . . ?
C131 C129 C130 36.5(11) . . ?
N2A C130 C131 108(2) . . ?
N2A C130 C128 148.7(17) . . ?
C131 C130 C128 41.1(14) . . ?
N2A C130 N2 36.7(11) . . ?
C131 C130 N2 81.6(16) . . ?
C128 C130 N2 116.0(10) . . ?
N2A C130 C129 142.9(18) . . ?
C131 C130 C129 62.6(17) . . ?
C128 C130 C129 41.3(10) . . ?
N2 C130 C129 141.9(13) . . ?
C128 C131 C130 98(2) . . ?
C128 C131 C129 48.9(15) . . ?
C130 C131 C129 80.9(19) . . ?
C128 C131 N2A 130(2) . . ?
C130 C131 N2A 32.5(11) . . ?
C129 C131 N2A 106.1(18) . . ?
C128 C131 N2 144(2) . . ?
C130 C131 N2 63.5(14) . . ?
C129 C131 N2 142.1(19) . . ?
N2A C131 N2 36.0(7) . . ?
C129 C132 C133 133.9(19) . . ?
C129 C132 C128 47.8(15) . . ?
C133 C132 C128 115.1(11) . . ?
C136 C134 C148 157.0(19) . . ?
C136 C134 C135 46.0(12) . . ?
C148 C134 C135 114.5(13) . . ?
C9 C135 C136 105.4(18) . . ?
C9 C135 C134 144.4(17) . . ?
C136 C135 C134 39.1(10) . . ?
C9 C135 C10 34.7(11) . . ?
C136 C135 C10 80.1(13) . . ?
C134 C135 C10 116.6(11) . . ?
C134 C136 C135 94.9(17) . . ?
C134 C136 C9 127.3(17) . . ?
C135 C136 C9 32.5(9) . . ?
C134 C136 C10 149.0(16) . . ?
C135 C136 C10 61.2(11) . . ?
C9 C136 C10 33.2(6) . . ?
C139 C138 C142 108.8(8) . . ?
C139 C138 C141 114.1(8) . . ?
C142 C138 C141 24.5(5) . . ?
C138 C139 C140 111.3(7) . . ?
C142 C141 N2 92.9(17) . . ?
C142 C141 C138 77.6(16) . . ?
N2 C141 C138 112.3(8) . . ?
C142 C141 C118 62.1(15) . . ?
N2 C141 C118 30.8(4) . . ?
C138 C141 C118 101.7(8) . . ?
C141 C142 C118 95.1(17) . . ?
C141 C142 C138 77.9(16) . . ?
C118 C142 C138 111.2(9) . . ?
C141 C142 N2 64.4(15) . . ?
C118 C142 N2 30.8(5) . . ?
C138 C142 N2 104.0(8) . . ?
C18 C144 C19 85.1(12) . . ?
C18 C144 N1A 97.7(12) . . ?
C19 C144 N1A 110.8(9) . . ?
C18 C144 N1 65.9(11) . . ?
C19 C144 N1 105.5(9) . . ?
N1A C144 N1 31.8(4) . . ?
C18 C144 C20 55.7(11) . . ?
C19 C144 C20 29.9(6) . . ?
N1A C144 C20 115.8(9) . . ?
N1 C144 C20 95.2(8) . . ?
C121 C145 C123 114.1(9) . . ?
C121 C145 C125 82.3(8) . . ?
C123 C145 C125 103.2(9) . . ?
C146 C147 C126 112(3) . . ?
C146 C147 C127 110(3) . . ?
C126 C147 C127 46.3(13) . . ?
N1A N1 C2 106.7(13) . . ?
N1A N1 C3 137.1(12) . . ?
C2 N1 C3 30.5(8) . . ?
N1A N1 C18 101.2(11) . . ?
C2 N1 C18 133.5(11) . . ?
C3 N1 C18 112.2(8) . . ?
N1A N1 C11 84.4(10) . . ?
C2 N1 C11 115.5(11) . . ?
C3 N1 C11 111.7(8) . . ?
C18 N1 C11 103.5(8) . . ?
N1A N1 C1 33.9(8) . . ?
C2 N1 C1 77.3(10) . . ?
C3 N1 C1 106.2(8) . . ?
C18 N1 C1 111.0(8) . . ?
C11 N1 C1 112.4(8) . . ?
N1A N1 C144 69.1(9) . . ?
C2 N1 C144 143.3(11) . . ?
C3 N1 C144 138.6(8) . . ?
C18 N1 C144 32.1(5) . . ?
C11 N1 C144 100.6(8) . . ?
C1 N1 C144 83.3(7) . . ?
N1A N1 C4 165.5(12) . . ?
C2 N1 C4 60.5(9) . . ?
C3 N1 C4 30.7(6) . . ?
C18 N1 C4 93.0(8) . . ?
C11 N1 C4 95.1(8) . . ?
C1 N1 C4 136.7(9) . . ?
C144 N1 C4 125.0(8) . . ?
N1A N1 C12 55.4(9) . . ?
C2 N1 C12 119.5(10) . . ?
C3 N1 C12 131.4(8) . . ?
C18 N1 C12 106.9(8) . . ?
C11 N1 C12 29.0(5) . . ?
C1 N1 C12 84.8(7) . . ?
C144 N1 C12 88.9(7) . . ?
C4 N1 C12 123.0(8) . . ?
N1 N1A C1 114.5(14) . . ?
N1 N1A C10 144.3(13) . . ?
C1 N1A C10 29.8(9) . . ?
N1 N1A C12 96.1(11) . . ?
C1 N1A C12 134.9(12) . . ?
C10 N1A C12 113.0(9) . . ?
N1 N1A C2 40.0(8) . . ?
C1 N1A C2 79.5(11) . . ?
C10 N1A C2 107.4(9) . . ?
C12 N1A C2 110.4(9) . . ?
N1 N1A C144 79.1(10) . . ?
C1 N1A C144 112.7(11) . . ?
C10 N1A C144 111.0(8) . . ?
C12 N1A C144 104.7(8) . . ?
C2 N1A C144 110.3(9) . . ?
N1 N1A C11 64.1(9) . . ?
C1 N1A C11 149.5(12) . . ?
C10 N1A C11 141.9(9) . . ?
C12 N1A C11 31.9(6) . . ?
C2 N1A C11 84.8(8) . . ?
C144 N1A C11 97.2(8) . . ?
N1 N1A C9 167.7(11) . . ?
C1 N1A C9 62.4(10) . . ?
C10 N1A C9 33.9(6) . . ?
C12 N1A C9 93.6(8) . . ?
C2 N1A C9 141.3(9) . . ?
C144 N1A C9 91.2(8) . . ?
C11 N1A C9 125.2(8) . . ?
N1 N1A C18 51.6(8) . . ?
C1 N1A C18 120.9(11) . . ?
C10 N1A C18 132.4(8) . . ?
C12 N1A C18 103.9(8) . . ?
C2 N1A C18 85.6(7) . . ?
C144 N1A C18 27.4(5) . . ?
C11 N1A C18 83.4(7) . . ?
C9 N1A C18 118.5(7) . . ?
C25 N3 C43 97.9(6) . . ?
C25 N3 C37 125.1(7) . . ?
C43 N3 C37 111.2(5) . . ?
C25 N3 C31 104.3(6) . . ?
C43 N3 C31 110.5(5) . . ?
C37 N3 C31 107.1(4) . . ?
C25 N3 C24 25.4(5) . . ?
C43 N3 C24 111.4(5) . . ?
C37 N3 C24 99.7(6) . . ?
C31 N3 C24 116.4(6) . . ?
C49 N4 C63 103.6(8) . . ?
C49 N4 C55 97.8(7) . . ?
C63 N4 C55 112.0(8) . . ?
C49 N4 C59 122.9(9) . . ?
C63 N4 C59 106.3(6) . . ?
C55 N4 C59 113.8(6) . . ?
C49 N4 C48 24.3(6) . . ?
C63 N4 C48 114.8(7) . . ?
C55 N4 C48 110.7(6) . . ?
C59 N4 C48 98.6(8) . . ?
C67 N5 C80 104.8(5) . . ?
C67 N5 C76 111.7(5) . . ?
C80 N5 C76 113.0(6) . . ?
C67 N5 C72 111.9(5) . . ?
C80 N5 C72 111.3(5) . . ?
C76 N5 C72 104.3(4) . . ?
C96 N6 C92 106.6(4) . . ?
C96 N6 C84 110.9(4) . . ?
C92 N6 C84 110.7(4) . . ?
C96 N6 C88 111.6(4) . . ?
C92 N6 C88 112.0(4) . . ?
C84 N6 C88 105.1(4) . . ?
C112 N7 C100 112.4(4) . . ?
C112 N7 C108 111.9(4) . . ?
C100 N7 C108 105.2(3) . . ?
C112 N7 C104 105.4(4) . . ?
C100 N7 C104 111.2(4) . . ?
C108 N7 C104 110.8(4) . . ?
C118 N2 N2A 111.7(14) . . ?
C118 N2 C119 32.8(9) . . ?
N2A N2 C119 80.0(11) . . ?
C118 N2 C121 105.9(11) . . ?
N2A N2 C121 115.0(11) . . ?
C119 N2 C121 113.9(8) . . ?
C118 N2 C141 84.7(11) . . ?
N2A N2 C141 129.3(12) . . ?
C119 N2 C141 111.9(9) . . ?
C121 N2 C141 104.7(8) . . ?
C118 N2 C130 136.4(12) . . ?
N2A N2 C130 29.6(9) . . ?
C119 N2 C130 107.8(9) . . ?
C121 N2 C130 110.6(8) . . ?
C141 N2 C130 107.7(8) . . ?
C118 N2 C131 171.0(14) . . ?
N2A N2 C131 59.4(11) . . ?
C119 N2 C131 138.8(11) . . ?
C121 N2 C131 80.5(9) . . ?
C141 N2 C131 100.0(10) . . ?
C130 N2 C131 34.9(8) . . ?
C118 N2 C142 62.0(10) . . ?
N2A N2 C142 135.8(11) . . ?
C119 N2 C142 90.6(8) . . ?
C121 N2 C142 108.3(8) . . ?
C141 N2 C142 22.7(5) . . ?
C130 N2 C142 124.2(8) . . ?
C131 N2 C142 122.6(10) . . ?
C118 N2 C120 60.3(9) . . ?
N2A N2 C120 129.6(12) . . ?
C119 N2 C120 74.3(8) . . ?
C121 N2 C120 45.7(7) . . ?
C141 N2 C120 100.6(8) . . ?
C130 N2 C120 147.8(9) . . ?
C131 N2 C120 125.6(10) . . ?
C142 N2 C120 87.4(7) . . ?
C130 N2A N2 113.7(18) . . ?
C130 N2A C131 39.4(13) . . ?
N2 N2A C131 84.6(13) . . ?
C130 N2A C118 139.7(16) . . ?
N2 N2A C118 31.5(8) . . ?
C131 N2A C118 116.0(13) . . ?
C130 N2A C119 161.7(17) . . ?
N2 N2A C119 62.6(10) . . ?
C131 N2A C119 146.5(14) . . ?
C118 N2A C119 31.8(5) . . ?
V2 O1 V1 162.4(3) . . ?
V3 O2 V2 123.54(19) . . ?
V3 O3 V4 162.7(3) . . ?
V5 O4 V4 165.6(2) . . ?
V6 O5 V5 121.92(17) . . ?
V6 O6 V1 170.0(3) . . ?
V6 O7 V7 128.8(2) . . ?
V7 O8 V4 155.1(3) . . ?
V8 O9 V7 135.7(2) . . ?
V8 O10 V1 173.8(2) . . ?
V8 O11 V9 122.86(19) . . ?
V9 O12 V4 165.3(3) . . ?
V10 O13 V9 138.5(2) . . ?
V10 O14 V1 155.1(2) . . ?
V3 O15 V10 125.6(2) . . ?
V2 O21 V5 136.51(19) . . ?
V11 O27 V12 132.3(2) . . ?
V13 O28 V12 154.4(3) . . ?
V13 O29 V14 132.9(2) . . ?
V11 O30 V14 151.3(2) . . ?
V13 O33 V15 143.4(2) . . ?
V11 O34 V15 143.5(2) . . ?
O26 V1 O1 105.99(19) . . ?
O26 V1 O10 106.2(2) . . ?
O1 V1 O10 147.8(2) . . ?
O26 V1 O6 108.01(19) . . ?
O1 V1 O6 84.79(15) . . ?
O10 V1 O6 84.75(16) . . ?
O26 V1 O14 106.87(18) . . ?
O1 V1 O14 86.00(15) . . ?
O10 V1 O14 85.42(16) . . ?
O6 V1 O14 145.12(17) . . ?
O25 V2 O1 107.7(2) . . ?
O25 V2 O21 108.52(16) . . ?
O1 V2 O21 111.52(17) . . ?
O25 V2 O2 108.44(18) . . ?
O1 V2 O2 109.14(17) . . ?
O21 V2 O2 111.37(16) . . ?
O24 V3 O3 110.6(3) . . ?
O24 V3 O2 108.52(19) . . ?
O3 V3 O2 109.47(18) . . ?
O24 V3 O15 108.78(19) . . ?
O3 V3 O15 108.72(19) . . ?
O2 V3 O15 110.75(18) . . ?
O23 V4 O3 109.4(2) . . ?
O23 V4 O8 109.1(2) . . ?
O3 V4 O8 141.6(2) . . ?
O23 V4 O4 103.22(17) . . ?
O3 V4 O4 84.52(16) . . ?
O8 V4 O4 87.30(16) . . ?
O23 V4 O12 104.64(18) . . ?
O3 V4 O12 84.91(17) . . ?
O8 V4 O12 85.09(16) . . ?
O4 V4 O12 152.10(17) . . ?
O22 V5 O4 109.01(18) . . ?
O22 V5 O21 108.15(17) . . ?
O4 V5 O21 111.92(16) . . ?
O22 V5 O5 108.74(17) . . ?
O4 V5 O5 109.34(17) . . ?
O21 V5 O5 109.62(16) . . ?
O20 V6 O6 110.3(2) . . ?
O20 V6 O7 107.99(19) . . ?
O6 V6 O7 109.56(18) . . ?
O20 V6 O5 108.00(18) . . ?
O6 V6 O5 110.30(17) . . ?
O7 V6 O5 110.62(16) . . ?
O19 V7 O8 108.4(2) . . ?
O19 V7 O9 107.26(17) . . ?
O8 V7 O9 111.51(18) . . ?
O19 V7 O7 107.92(19) . . ?
O8 V7 O7 110.18(17) . . ?
O9 V7 O7 111.37(17) . . ?
O18 V8 O10 110.2(3) . . ?
O18 V8 O9 109.0(2) . . ?
O10 V8 O9 109.67(18) . . ?
O18 V8 O11 108.45(18) . . ?
O10 V8 O11 108.88(19) . . ?
O9 V8 O11 110.64(17) . . ?
O17 V9 O12 109.4(2) . . ?
O17 V9 O13 107.5(2) . . ?
O12 V9 O13 111.13(18) . . ?
O17 V9 O11 107.2(2) . . ?
O12 V9 O11 109.53(18) . . ?
O13 V9 O11 112.00(17) . . ?
O16 V10 O14 108.9(2) . . ?
O16 V10 O13 107.65(19) . . ?
O14 V10 O13 111.67(18) . . ?
O16 V10 O15 107.54(19) . . ?
O14 V10 O15 110.12(17) . . ?
O13 V10 O15 110.86(18) . . ?
O40 V11 O34 108.8(2) . . ?
O40 V11 O30 107.9(2) . . ?
O34 V11 O30 110.8(2) . . ?
O40 V11 O27 109.3(2) . . ?
O34 V11 O27 110.7(2) . . ?
O30 V11 O27 109.15(19) . . ?
O38 V12 O39 108.5(2) . . ?
O38 V12 O28 110.8(2) . . ?
O39 V12 O28 108.2(2) . . ?
O38 V12 O27 110.4(2) . . ?
O39 V12 O27 111.1(2) . . ?
O28 V12 O27 107.69(17) . . ?
O37 V13 O33 109.48(19) . . ?
O37 V13 O28 109.7(2) . . ?
O33 V13 O28 110.1(2) . . ?
O37 V13 O29 107.8(2) . . ?
O33 V13 O29 110.1(2) . . ?
O28 V13 O29 109.64(18) . . ?
O31 V14 O32 109.0(2) . . ?
O31 V14 O30 109.8(2) . . ?
O32 V14 O30 110.7(2) . . ?
O31 V14 O29 108.5(2) . . ?
O32 V14 O29 110.2(2) . . ?
O30 V14 O29 108.65(17) . . ?
O36 V15 O35 108.0(3) . . ?
O36 V15 O33 109.2(3) . . ?
O35 V15 O33 109.1(2) . . ?
O36 V15 O34 110.7(2) . . ?
O35 V15 O34 111.2(2) . . ?
O33 V15 O34 108.53(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 0.834(13) . ?
C1 N1A 0.945(13) . ?
C1 C9 1.531(17) . ?
C1 N1 1.541(14) . ?
C1 C2 1.657(18) . ?
C2 C3 0.816(14) . ?
C2 N1 1.036(14) . ?
C2 C4 1.484(19) . ?
C2 N1A 1.544(16) . ?
C3 C4 0.864(15) . ?
C3 N1 1.517(15) . ?
C3 C6 1.531(18) . ?
C3 C5 1.70(2) . ?
C4 C6 0.890(16) . ?
C4 C5 1.53(2) . ?
C4 N1 1.689(17) . ?
C5 C7 0.85(2) . ?
C5 C6 1.06(2) . ?
C5 C8 1.95(3) . ?
C6 C7 1.52(2) . ?
C7 C8 1.19(2) . ?
C9 C135 0.888(15) . ?
C9 C10 0.963(15) . ?
C9 C136 1.592(19) . ?
C9 N1A 1.719(16) . ?
C10 N1A 1.508(15) . ?
C10 C135 1.550(19) . ?
C10 C136 1.743(19) . ?
C11 C12 0.899(14) . ?
C11 N1 1.528(14) . ?
C11 C13 1.563(17) . ?
C11 N1A 1.690(14) . ?
C11 C14 1.950(18) . ?
C12 N1A 1.527(15) . ?
C12 C14 1.573(18) . ?
C12 C13 1.618(18) . ?
C12 N1 1.846(15) . ?
C13 C14 0.841(16) . ?
C13 C15 1.67(2) . ?
C14 C15 1.636(19) . ?
C15 C16 1.53(2) . ?
C18 C144 0.885(13) . ?
C18 N1 1.521(14) . ?
C18 C20 1.559(18) . ?
C18 C19 1.711(15) . ?
C18 N1A 1.903(14) . ?
C19 C20 0.938(16) . ?
C19 C22 1.027(18) . ?
C19 C144 1.543(16) . ?
C19 C21 1.567(15) . ?
C20 C21 1.382(18) . ?
C20 C22 1.49(2) . ?
C20 C144 1.876(19) . ?
C21 C22 1.038(18) . ?
C21 C23 1.580(13) . ?
C22 C23 1.678(19) . ?
C24 C25 0.696(13) . ?
C24 C26 1.41(2) . ?
C24 C27 1.531(17) . ?
C24 N3 1.618(12) . ?
C25 N3 1.504(12) . ?
C25 C26 1.54(2) . ?
C26 C27 1.079(19) . ?
C26 C29 1.53(2) . ?
C26 C28 1.91(2) . ?
C27 C28 1.556(19) . ?
C27 C29 1.882(19) . ?
C28 C29 1.13(2) . ?
C28 C143 1.55(2) . ?
C28 C30 1.85(3) . ?
C29 C30 1.50(3) . ?
C31 C33 1.512(18) . ?
C31 N3 1.533(9) . ?
C31 C32 1.647(14) . ?
C32 C33 1.024(18) . ?
C32 C34 1.57(2) . ?
C32 C35 1.610(16) . ?
C33 C34 1.59(2) . ?
C34 C35 0.941(17) . ?
C34 C36 1.88(2) . ?
C35 C36 1.38(2) . ?
C37 N3 1.534(8) . ?
C37 C38 1.533(9) . ?
C38 C40 1.376(14) . ?
C38 C39 1.733(15) . ?
C39 C40 0.741(15) . ?
C39 C42 1.60(2) . ?
C39 C41 1.679(18) . ?
C40 C41 1.595(17) . ?
C40 C42 1.88(2) . ?
C41 C42 0.837(19) . ?
C43 C44 1.529(9) . ?
C43 N3 1.529(8) . ?
C44 C45 1.533(13) . ?
C45 C47 1.18(2) . ?
C45 C46 1.32(2) . ?
C46 C47 1.62(3) . ?
C48 C49 0.682(16) . ?
C48 C50 1.407(16) . ?
C48 N4 1.656(14) . ?
C49 N4 1.496(15) . ?
C49 C50 1.735(19) . ?
C50 C52 1.341(18) . ?
C50 C51 1.737(18) . ?
C51 C52 0.886(18) . ?
C51 C54 1.43(2) . ?
C51 C53 1.47(2) . ?
C52 C53 1.42(2) . ?
C55 C56 1.525(12) . ?
C55 N4 1.548(12) . ?
C56 C57 1.545(14) . ?
C57 C58 1.583(12) . ?
C59 C60 1.537(13) . ?
C59 N4 1.612(12) . ?
C60 C61 1.555(16) . ?
C61 C62 1.25(3) . ?
C63 N4 1.500(11) . ?
C63 C64 1.511(15) . ?
C64 C65 1.556(12) . ?
C65 C66 1.510(15) . ?
C67 C68 1.515(10) . ?
C67 N5 1.527(7) . ?
C68 C69 1.565(10) . ?
C69 C71 1.21(3) . ?
C69 C70 1.447(15) . ?
C70 C71 1.71(4) . ?
C72 C73 1.534(8) . ?
C72 N5 1.537(8) . ?
C73 C74 1.553(9) . ?
C74 C75 1.538(10) . ?
C76 N5 1.536(8) . ?
C76 C77 1.553(11) . ?
C77 C78 1.613(15) . ?
C78 C79 1.561(18) . ?
C80 N5 1.529(8) . ?
C80 C81 1.550(9) . ?
C81 C82 1.478(10) . ?
C82 C83 1.552(11) . ?
C84 N6 1.524(7) . ?
C84 C85 1.532(8) . ?
C85 C86 1.540(9) . ?
C86 C87 1.538(11) . ?
C88 N6 1.535(6) . ?
C88 C89 1.544(7) . ?
C89 C90 1.548(7) . ?
C90 C91 1.547(8) . ?
C92 N6 1.524(7) . ?
C92 C93 1.549(9) . ?
C93 C94 1.515(10) . ?
C94 C95 1.551(10) . ?
C96 N6 1.520(7) . ?
C96 C97 1.525(8) . ?
C97 C98 1.546(10) . ?
C98 C99 1.560(13) . ?
C100 N7 1.525(6) . ?
C100 C101 1.531(7) . ?
C101 C102 1.535(7) . ?
C102 C103 1.534(8) . ?
C104 C105 1.530(7) . ?
C104 N7 1.530(6) . ?
C105 C106 1.529(7) . ?
C106 C107 1.537(9) . ?
C108 N7 1.526(6) . ?
C108 C109 1.537(7) . ?
C109 C110 1.559(7) . ?
C110 C111 1.541(9) . ?
C112 N7 1.524(6) . ?
C112 C113 1.539(8) . ?
C113 C114 1.535(8) . ?
C114 C115 1.547(9) . ?
C116 C126 1.20(2) . ?
C116 C117 1.23(2) . ?
C116 C119 1.53(2) . ?
C116 C127 1.58(3) . ?
C116 C118 1.699(19) . ?
C116 C120 1.94(2) . ?
C117 C119 0.908(16) . ?
C117 C118 1.501(18) . ?
C117 C126 1.53(2) . ?
C117 C127 1.92(3) . ?
C118 C119 0.886(13) . ?
C118 N2 0.886(11) . ?
C118 C142 1.528(15) . ?
C118 C120 1.540(17) . ?
C118 N2A 1.578(16) . ?
C118 C141 1.722(15) . ?
C118 C121 1.956(15) . ?
C119 N2 1.489(16) . ?
C119 N2A 1.651(18) . ?
C119 C120 1.983(19) . ?
C120 C121 1.299(17) . ?
C120 C125 1.57(2) . ?
C120 N2 1.774(16) . ?
C121 N2 1.517(14) . ?
C121 C145 1.556(16) . ?
C123 C145 1.561(15) . ?
C123 C124 1.577(16) . ?
C125 C145 1.82(2) . ?
C126 C127 1.26(3) . ?
C126 C147 1.57(3) . ?
C127 C147 1.62(4) . ?
C128 C131 0.99(2) . ?
C128 C129 1.12(3) . ?
C128 C130 1.497(18) . ?
C128 C132 1.504(16) . ?
C129 C132 1.14(3) . ?
C129 C131 1.49(3) . ?
C129 C130 1.66(3) . ?
C130 N2A 0.843(14) . ?
C130 C131 1.00(2) . ?
C130 N2 1.562(15) . ?
C131 N2A 1.49(3) . ?
C131 N2 1.73(2) . ?
C132 C133 1.476(18) . ?
C134 C136 0.969(17) . ?
C134 C148 1.26(2) . ?
C134 C135 1.531(19) . ?
C135 C136 1.106(18) . ?
C138 C139 1.474(11) . ?
C138 C142 1.573(14) . ?
C138 C141 1.574(14) . ?
C139 C140 1.562(11) . ?
C141 C142 0.668(14) . ?
C141 N2 1.561(14) . ?
C142 N2 1.729(15) . ?
C144 N1A 1.570(14) . ?
C144 N1 1.650(14) . ?
C146 C147 1.52(4) . ?
N1 N1A 0.886(11) . ?
N2 N2A 1.019(14) . ?
O1 V2 1.685(3) . ?
O1 V1 1.934(3) . ?
O2 V3 1.796(3) . ?
O2 V2 1.800(3) . ?
O3 V3 1.685(4) . ?
O3 V4 1.927(4) . ?
O4 V5 1.682(3) . ?
O4 V4 1.950(3) . ?
O5 V6 1.802(3) . ?
O5 V5 1.807(3) . ?
O6 V6 1.675(3) . ?
O6 V1 1.955(3) . ?
O7 V6 1.796(3) . ?
O7 V7 1.803(4) . ?
O8 V7 1.688(4) . ?
O8 V4 1.941(4) . ?
O9 V8 1.796(3) . ?
O9 V7 1.797(3) . ?
O10 V8 1.671(4) . ?
O10 V1 1.936(4) . ?
O11 V8 1.803(4) . ?
O11 V9 1.809(4) . ?
O12 V9 1.676(4) . ?
O12 V4 1.956(4) . ?
O13 V10 1.799(4) . ?
O13 V9 1.798(4) . ?
O14 V10 1.679(4) . ?
O14 V1 1.958(3) . ?
O15 V3 1.796(4) . ?
O15 V10 1.804(4) . ?
O16 V10 1.608(4) . ?
O17 V9 1.612(4) . ?
O18 V8 1.603(4) . ?
O19 V7 1.615(4) . ?
O20 V6 1.614(4) . ?
O21 V2 1.793(3) . ?
O21 V5 1.806(3) . ?
O22 V5 1.614(3) . ?
O23 V4 1.583(4) . ?
O24 V3 1.610(4) . ?
O25 V2 1.615(4) . ?
O26 V1 1.582(4) . ?
O27 V11 1.760(4) . ?
O27 V12 1.853(4) . ?
O28 V13 1.741(4) . ?
O28 V12 1.830(4) . ?
O29 V13 1.761(4) . ?
O29 V14 1.834(4) . ?
O30 V11 1.744(4) . ?
O30 V14 1.831(4) . ?
O31 V14 1.620(4) . ?
O32 V14 1.626(4) . ?
O33 V13 1.740(4) . ?
O33 V15 1.841(4) . ?
O34 V11 1.740(4) . ?
O34 V15 1.849(4) . ?
O35 V15 1.613(4) . ?
O36 V15 1.609(5) . ?
O37 V13 1.603(4) . ?
O38 V12 1.623(4) . ?
O39 V12 1.627(4) . ?
O40 V11 1.609(4) . ?
