#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:00:16 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711480.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_7711480
loop_
_publ_author_name
'Korona, Krzesimir'
'Kornowicz, Arkadiusz'
'Justyniak, Iwona'
'Terlecki, Michał'
'Blachowski, Artur'
'Lewinski, Janusz'
_publ_section_title
;
 Non-redox reactivity of V(II) and Fe(II) formamidinates towards CO2
 resulting in the formation of novel M(II) carbamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02274E
_journal_year                    2022
_chemical_formula_sum            'C229 H324 N16 O20 V4'
_chemical_formula_weight         3824.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3254(4)
_cell_length_b                   48.4643(15)
_cell_length_c                   15.4889(2)
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2300
_cell_measurement_theta_min      2.2650
_cell_volume                     11504.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25402
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             4124
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         18423
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+17.2426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14625
_reflns_number_total             18423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02274e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711480
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8988(2) 0.14382(7) 0.0965(2) 0.0190(8) Uani 1 1 d . . . . .
C2 C 0.8446(3) 0.13333(8) -0.0499(2) 0.0290(9) Uani 1 1 d . . . . .
C3 C 0.8400(3) 0.10585(9) -0.0783(2) 0.0412(12) Uani 1 1 d . . . . .
C4 C 0.7708(4) 0.09812(11) -0.1306(3) 0.0643(17) Uani 1 1 d . . . . .
H4 H 0.766885 0.079631 -0.150583 0.077 Uiso 1 1 calc R U . . .
C5 C 0.7076(5) 0.11693(13) -0.1538(4) 0.0779(19) Uani 1 1 d . . . . .
H5 H 0.660468 0.111295 -0.189584 0.094 Uiso 1 1 calc R U . . .
C6 C 0.7122(4) 0.14366(11) -0.1257(3) 0.0613(15) Uani 1 1 d . . . . .
H6 H 0.668009 0.156356 -0.142289 0.074 Uiso 1 1 calc R U . . .
C7 C 0.7802(3) 0.15255(9) -0.0735(2) 0.0376(11) Uani 1 1 d . . . . .
C8 C 0.9093(3) 0.08453(9) -0.0566(2) 0.0440(12) Uani 1 1 d . . . . .
H8 H 0.949684 0.092617 -0.012570 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8701(4) 0.05809(9) -0.0195(3) 0.0554(15) Uani 1 1 d . . . . .
H9A H 0.831335 0.062714 0.028729 0.083 Uiso 1 1 calc R U . . .
H9B H 0.917015 0.046031 0.001133 0.083 Uiso 1 1 calc R U . . .
H9C H 0.836705 0.048556 -0.064460 0.083 Uiso 1 1 calc R U . . .
C10 C 0.9620(4) 0.07835(11) -0.1387(3) 0.0700(18) Uani 1 1 d . . . . .
H10A H 0.924643 0.068834 -0.180581 0.105 Uiso 1 1 calc R U . . .
H10B H 1.011883 0.066595 -0.124201 0.105 Uiso 1 1 calc R U . . .
H10C H 0.982948 0.095697 -0.163755 0.105 Uiso 1 1 calc R U . . .
C11 C 0.7815(3) 0.18206(9) -0.0433(3) 0.0442(11) Uani 1 1 d . . . . .
H11 H 0.836833 0.185326 -0.010609 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7043(4) 0.18768(12) 0.0171(3) 0.0666(16) Uani 1 1 d . . . . .
H12A H 0.649549 0.184289 -0.013826 0.100 Uiso 1 1 calc R U . . .
H12B H 0.706156 0.206921 0.036429 0.100 Uiso 1 1 calc R U . . .
H12C H 0.707878 0.175410 0.067267 0.100 Uiso 1 1 calc R U . . .
C13 C 0.7773(4) 0.20257(11) -0.1190(3) 0.0595(14) Uani 1 1 d . . . . .
H13A H 0.824868 0.198691 -0.159527 0.089 Uiso 1 1 calc R U . . .
H13B H 0.783200 0.221439 -0.097021 0.089 Uiso 1 1 calc R U . . .
H13C H 0.721197 0.200646 -0.148799 0.089 Uiso 1 1 calc R U . . .
C14 C 0.9951(3) 0.14919(7) -0.0237(2) 0.0251(9) Uani 1 1 d . . . . .
H14 H 1.037345 0.155373 0.016835 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0984(3) 0.16098(9) -0.1231(2) 0.0365(11) Uani 1 1 d . . . . .
C16 C 1.1002(3) 0.18931(9) -0.1425(2) 0.0375(11) Uani 1 1 d . . . . .
C17 C 1.1794(3) 0.20183(11) -0.1607(3) 0.0491(13) Uani 1 1 d . . . . .
H17 H 1.181379 0.221076 -0.172067 0.059 Uiso 1 1 calc R U . . .
C18 C 1.2554(3) 0.18653(12) -0.1624(3) 0.0553(14) Uani 1 1 d . . . . .
H18 H 1.309398 0.195289 -0.174992 0.066 Uiso 1 1 calc R U . . .
C19 C 1.2532(3) 0.15845(13) -0.1457(3) 0.0609(16) Uani 1 1 d . . . . .
H19 H 1.305811 0.148076 -0.147607 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1748(3) 0.14518(10) -0.1260(3) 0.0484(13) Uani 1 1 d . . . . .
C21 C 1.0171(3) 0.20610(9) -0.1433(3) 0.0424(12) Uani 1 1 d . . . . .
H21 H 0.967329 0.192775 -0.143853 0.051 Uiso 1 1 calc R U . . .
C22 C 1.0078(4) 0.22362(10) -0.0621(3) 0.0556(14) Uani 1 1 d . . . . .
H22A H 1.009772 0.211670 -0.011075 0.083 Uiso 1 1 calc R U . . .
H22B H 0.951918 0.233443 -0.063605 0.083 Uiso 1 1 calc R U . . .
H22C H 1.055648 0.236997 -0.059375 0.083 Uiso 1 1 calc R U . . .
C23 C 1.0080(3) 0.22433(10) -0.2236(3) 0.0510(13) Uani 1 1 d . . . . .
H23A H 1.054470 0.238205 -0.223935 0.077 Uiso 1 1 calc R U . . .
H23B H 0.951088 0.233572 -0.222694 0.077 Uiso 1 1 calc R U . . .
H23C H 1.012436 0.212869 -0.275534 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1742(3) 0.11401(11) -0.1117(3) 0.0639(17) Uani 1 1 d D U . . .
H24 H 1.113816 0.110063 -0.090588 0.077 Uiso 1 1 calc R U . A 2
C25 C 1.1793(5) 0.09865(13) -0.1996(3) 0.086(2) Uani 1 1 d . . . . .
H25A H 1.130188 0.104245 -0.236110 0.129 Uiso 1 1 calc R U . . .
H25B H 1.176807 0.078692 -0.189670 0.129 Uiso 1 1 calc R U . . .
H25C H 1.234287 0.103309 -0.228483 0.129 Uiso 1 1 calc R U . . .
C27 C 0.7650(3) 0.20511(10) 0.2456(3) 0.0471(13) Uani 1 1 d . . . . .
H27A H 0.747990 0.204902 0.307255 0.057 Uiso 1 1 calc R U . . .
H27B H 0.719778 0.195250 0.211945 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7741(4) 0.23442(11) 0.2139(4) 0.0701(17) Uani 1 1 d . . . . .
H28A H 0.736228 0.237620 0.163071 0.084 Uiso 1 1 calc R U . . .
H28B H 0.757675 0.247644 0.259848 0.084 Uiso 1 1 calc R U . . .
C29 C 0.8674(4) 0.23765(10) 0.1904(3) 0.0571(14) Uani 1 1 d . . . . .
H29A H 0.899890 0.246981 0.237326 0.068 Uiso 1 1 calc R U . . .
H29B H 0.873452 0.248632 0.136868 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9008(3) 0.20896(8) 0.1772(2) 0.0358(10) Uani 1 1 d . . . . .
H30A H 0.893139 0.203132 0.116416 0.043 Uiso 1 1 calc R U . . .
H30B H 0.963468 0.207750 0.192334 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0036(2) 0.14912(7) 0.39761(18) 0.0166(8) Uani 1 1 d . . . . .
C32 C 1.1572(2) 0.16311(7) 0.3976(2) 0.0191(8) Uani 1 1 d . . . . .
C33 C 1.2030(2) 0.15278(7) 0.3259(2) 0.0231(8) Uani 1 1 d . . . . .
C34 C 1.2896(3) 0.14607(8) 0.3375(2) 0.0305(10) Uani 1 1 d . . . . .
H34 H 1.322044 0.138716 0.290571 0.037 Uiso 1 1 calc R U . . .
C35 C 1.3302(3) 0.14987(9) 0.4166(2) 0.0337(10) Uani 1 1 d . . . . .
H35 H 1.389912 0.145053 0.423660 0.040 Uiso 1 1 calc R U . . .
C36 C 1.2838(3) 0.16070(9) 0.4855(2) 0.0315(10) Uani 1 1 d . . . . .
H36 H 1.312387 0.163431 0.539251 0.038 Uiso 1 1 calc R U . . .
C37 C 1.1967(2) 0.16762(7) 0.4774(2) 0.0232(8) Uani 1 1 d . . . . .
C38 C 1.1587(3) 0.14787(8) 0.2396(2) 0.0284(9) Uani 1 1 d . . . . .
H38 H 1.103016 0.158652 0.238989 0.034 Uiso 1 1 calc R U . . .
C39 C 1.2145(3) 0.15754(10) 0.1631(2) 0.0408(11) Uani 1 1 d . . . . .
H39A H 1.229920 0.177012 0.170914 0.061 Uiso 1 1 calc R U . . .
H39B H 1.181440 0.155344 0.109431 0.061 Uiso 1 1 calc R U . . .
H39C H 1.267900 0.146442 0.160265 0.061 Uiso 1 1 calc R U . . .
C40 C 1.1357(3) 0.11729(9) 0.2294(3) 0.0399(11) Uani 1 1 d . . . . .
H40A H 1.189496 0.106424 0.225640 0.060 Uiso 1 1 calc R U . . .
H40B H 1.101312 0.114704 0.176711 0.060 Uiso 1 1 calc R U . . .
H40C H 1.101647 0.111183 0.279443 0.060 Uiso 1 1 calc R U . . .
C41 C 1.1477(3) 0.18016(8) 0.5537(2) 0.0273(9) Uani 1 1 d . . . . .
H41 H 1.084908 0.182008 0.537253 0.033 Uiso 1 1 calc R U . . .
C42 C 1.1833(3) 0.20904(9) 0.5739(3) 0.0388(11) Uani 1 1 d . . . . .
H42A H 1.244995 0.207667 0.590145 0.058 Uiso 1 1 calc R U . . .
H42B H 1.150153 0.217099 0.621700 0.058 Uiso 1 1 calc R U . . .
H42C H 1.177619 0.220786 0.522697 0.058 Uiso 1 1 calc R U . . .
C43 C 1.1535(3) 0.16136(9) 0.6334(2) 0.0374(11) Uani 1 1 d . . . . .
H43A H 1.134431 0.142699 0.617872 0.056 Uiso 1 1 calc R U . . .
H43B H 1.115743 0.168636 0.679077 0.056 Uiso 1 1 calc R U . . .
H43C H 1.213910 0.160746 0.653985 0.056 Uiso 1 1 calc R U . . .
C44 C 1.0403(2) 0.19617(7) 0.36466(19) 0.0191(8) Uani 1 1 d . . . . .
H44 H 0.980947 0.200040 0.351645 0.023 Uiso 1 1 calc R U . . .
C45 C 1.0694(2) 0.24253(7) 0.3404(2) 0.0228(8) Uani 1 1 d . . . . .
C46 C 1.0139(3) 0.25787(8) 0.3944(2) 0.0267(9) Uani 1 1 d . . . . .
C47 C 0.9949(3) 0.28508(8) 0.3706(2) 0.0327(10) Uani 1 1 d . . . . .
H47 H 0.957499 0.295893 0.405900 0.039 Uiso 1 1 calc R U . . .
C48 C 1.0299(3) 0.29642(9) 0.2963(3) 0.0359(10) Uani 1 1 d . . . . .
H48 H 1.016107 0.314888 0.280856 0.043 Uiso 1 1 calc R U . . .
C49 C 1.0849(3) 0.28102(8) 0.2442(2) 0.0345(10) Uani 1 1 d . . . . .
H49 H 1.108418 0.289039 0.193327 0.041 Uiso 1 1 calc R U . . .
C50 C 1.1060(3) 0.25420(8) 0.2653(2) 0.0267(9) Uani 1 1 d . . . . .
C51 C 0.9746(3) 0.24595(8) 0.4771(2) 0.0320(10) Uani 1 1 d . . . . .
H51 H 1.006313 0.228402 0.490120 0.038 Uiso 1 1 calc R U . . .
C52 C 0.9875(4) 0.26526(9) 0.5542(3) 0.0494(13) Uani 1 1 d . . . . .
H52A H 1.049589 0.269779 0.559963 0.074 Uiso 1 1 calc R U . . .
H52B H 0.967237 0.256117 0.606926 0.074 Uiso 1 1 calc R U . . .
H52C H 0.954054 0.282236 0.545065 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8788(3) 0.23877(10) 0.4649(3) 0.0494(13) Uani 1 1 d . . . . .
H53A H 0.846091 0.255484 0.450023 0.074 Uiso 1 1 calc R U . . .
H53B H 0.855613 0.230967 0.518594 0.074 Uiso 1 1 calc R U . . .
H53C H 0.872867 0.225222 0.418297 0.074 Uiso 1 1 calc R U . . .
C54 C 1.1671(3) 0.23666(9) 0.2099(2) 0.0329(10) Uani 1 1 d . . . . .
H54 H 1.143927 0.217395 0.212879 0.040 Uiso 1 1 calc R U . . .
C55 C 1.1672(5) 0.24426(15) 0.1165(3) 0.096(3) Uani 1 1 d . . . . .
H55A H 1.195425 0.262259 0.109152 0.143 Uiso 1 1 calc R U . . .
H55B H 1.107036 0.245231 0.095406 0.143 Uiso 1 1 calc R U . . .
H55C H 1.199383 0.230281 0.083688 0.143 Uiso 1 1 calc R U . . .
C56 C 1.2574(4) 0.23556(14) 0.2477(4) 0.0778(19) Uani 1 1 d . . . . .
H56A H 1.291918 0.221605 0.217150 0.117 Uiso 1 1 calc R U . . .
H56B H 1.253847 0.230737 0.309004 0.117 Uiso 1 1 calc R U . . .
H56C H 1.285447 0.253634 0.241451 0.117 Uiso 1 1 calc R U . . .
C57 C 0.9144(3) 0.08564(7) 0.2360(2) 0.0234(8) Uani 1 1 d . . . . .
C58 C 0.9262(3) 0.03542(7) 0.2183(2) 0.0301(10) Uani 1 1 d . . . . .
C59 C 0.8489(3) 0.02069(8) 0.2072(2) 0.0376(11) Uani 1 1 d . . . . .
C60 C 0.8512(3) -0.00220(8) 0.1518(2) 0.0426(12) Uani 1 1 d . . . . .
H60 H 0.800207 -0.013061 0.144095 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9265(4) -0.00909(9) 0.1085(2) 0.0435(13) Uani 1 1 d . . . . .
H61 H 0.926378 -0.024336 0.069992 0.052 Uiso 1 1 calc R U . . .
C62 C 1.0016(4) 0.00574(8) 0.1203(2) 0.0400(12) Uani 1 1 d . . . . .
H62 H 1.053047 0.000349 0.090508 0.048 Uiso 1 1 calc R U . . .
C63 C 1.0044(3) 0.02875(8) 0.1755(2) 0.0328(11) Uani 1 1 d . . . . .
C64 C 0.7650(3) 0.02923(10) 0.2509(3) 0.0483(13) Uani 1 1 d . . . . .
H64 H 0.781353 0.039223 0.305018 0.058 Uiso 1 1 calc R U . . .
C65 C 0.7143(4) 0.04919(12) 0.1955(4) 0.0719(17) Uani 1 1 d . . . . .
H65A H 0.752695 0.064309 0.177481 0.108 Uiso 1 1 calc R U . . .
H65B H 0.665329 0.056666 0.228740 0.108 Uiso 1 1 calc R U . . .
H65C H 0.692105 0.039577 0.144404 0.108 Uiso 1 1 calc R U . . .
C66 C 0.7099(4) 0.00451(12) 0.2773(4) 0.0711(18) Uani 1 1 d . . . . .
H66A H 0.686610 -0.004525 0.225585 0.107 Uiso 1 1 calc R U . . .
H66B H 0.661439 0.010725 0.313770 0.107 Uiso 1 1 calc R U . . .
H66C H 0.746017 -0.008596 0.309618 0.107 Uiso 1 1 calc R U . . .
C67 C 1.0879(3) 0.04451(8) 0.1853(2) 0.0355(11) Uani 1 1 d . . . . .
H67 H 1.078399 0.059316 0.229238 0.043 Uiso 1 1 calc R U . . .
C68 C 1.1137(3) 0.05841(9) 0.0995(2) 0.0445(12) Uani 1 1 d . . . . .
H68A H 1.126487 0.044213 0.056241 0.067 Uiso 1 1 calc R U . . .
H68B H 1.165664 0.069861 0.108528 0.067 Uiso 1 1 calc R U . . .
H68C H 1.065544 0.070007 0.079138 0.067 Uiso 1 1 calc R U . . .
C69 C 1.1623(3) 0.02589(10) 0.2171(3) 0.0531(14) Uani 1 1 d . . . . .
H69A H 1.144725 0.016766 0.270783 0.080 Uiso 1 1 calc R U . . .
H69B H 1.214454 0.037091 0.227555 0.080 Uiso 1 1 calc R U . . .
H69C H 1.175178 0.011915 0.173137 0.080 Uiso 1 1 calc R U . . .
C70 C 0.9281(3) 0.05273(7) 0.3632(2) 0.0247(9) Uani 1 1 d . . . . .
H70 H 0.941933 0.034158 0.377191 0.030 Uiso 1 1 calc R U . . .
C71 C 0.9335(3) 0.05705(7) 0.5114(2) 0.0231(9) Uani 1 1 d . . . . .
C72 C 0.8637(3) 0.05044(7) 0.5666(2) 0.0276(9) Uani 1 1 d . . . . .
C73 C 0.8842(3) 0.03896(8) 0.6470(2) 0.0358(11) Uani 1 1 d . . . . .
H73 H 0.838262 0.034001 0.685092 0.043 Uiso 1 1 calc R U . . .
C74 C 0.9687(3) 0.03469(9) 0.6721(2) 0.0399(12) Uani 1 1 d . . . . .
H74 H 0.980597 0.026536 0.726632 0.048 Uiso 1 1 calc R U . . .
C75 C 1.0373(3) 0.04218(8) 0.6185(2) 0.0348(10) Uani 1 1 d . . . . .
H75 H 1.095772 0.039628 0.637152 0.042 Uiso 1 1 calc R U . . .
C76 C 1.0204(3) 0.05358(7) 0.5364(2) 0.0285(10) Uani 1 1 d . . . . .
C77 C 0.7694(3) 0.05494(8) 0.5407(2) 0.0309(10) Uani 1 1 d . . . . .
H77 H 0.769410 0.067377 0.489178 0.037 Uiso 1 1 calc R U . . .
C78 C 0.7260(4) 0.02812(10) 0.5137(4) 0.0609(15) Uani 1 1 d . . . . .
H78A H 0.760587 0.019353 0.468126 0.091 Uiso 1 1 calc R U . . .
H78B H 0.667194 0.031973 0.492113 0.091 Uiso 1 1 calc R U . . .
H78C H 0.722393 0.015726 0.563603 0.091 Uiso 1 1 calc R U . . .
C79 C 0.7167(3) 0.06939(11) 0.6116(3) 0.0541(14) Uani 1 1 d . . . . .
H79A H 0.715195 0.057716 0.663209 0.081 Uiso 1 1 calc R U . . .
H79B H 0.657037 0.072619 0.591150 0.081 Uiso 1 1 calc R U . . .
H79C H 0.744184 0.087085 0.625699 0.081 Uiso 1 1 calc R U . . .
C80 C 1.0991(3) 0.06110(9) 0.4800(2) 0.0346(10) Uani 1 1 d . . . . .
H80 H 1.076697 0.069816 0.425793 0.042 Uiso 1 1 calc R U . . .
C81 C 1.1472(4) 0.03477(11) 0.4552(3) 0.0637(16) Uani 1 1 d . . . . .
H81A H 1.167191 0.025343 0.507585 0.096 Uiso 1 1 calc R U . . .
H81B H 1.197611 0.039410 0.419096 0.096 Uiso 1 1 calc R U . . .
H81C H 1.107797 0.022612 0.423013 0.096 Uiso 1 1 calc R U . . .
C82 C 1.1610(3) 0.08152(10) 0.5234(3) 0.0450(12) Uani 1 1 d . . . . .
H82A H 1.128860 0.098263 0.539082 0.068 Uiso 1 1 calc R U . . .
H82B H 1.208256 0.086271 0.483472 0.068 Uiso 1 1 calc R U . . .
H82C H 1.185649 0.073122 0.575563 0.068 Uiso 1 1 calc R U . . .
C83 C 0.7143(2) 0.12758(7) 0.36177(19) 0.0191(8) Uani 1 1 d . . . . .
C84 C 0.5720(2) 0.14810(7) 0.3252(2) 0.0205(8) Uani 1 1 d . . . . .
C85 C 0.5547(2) 0.17327(7) 0.3674(2) 0.0239(9) Uani 1 1 d . . . . .
C86 C 0.5105(3) 0.19358(8) 0.3219(3) 0.0366(11) Uani 1 1 d . . . . .
H86 H 0.498817 0.210842 0.348599 0.044 Uiso 1 1 calc R U . . .
C87 C 0.4832(3) 0.18894(10) 0.2383(3) 0.0453(12) Uani 1 1 d . . . . .
H87 H 0.453319 0.203102 0.207827 0.054 Uiso 1 1 calc R U . . .
C88 C 0.4985(3) 0.16436(10) 0.1989(2) 0.0400(11) Uani 1 1 d . . . . .
H88 H 0.479227 0.161700 0.141170 0.048 Uiso 1 1 calc R U . . .
C89 C 0.5419(3) 0.14288(8) 0.2413(2) 0.0282(9) Uani 1 1 d . . . . .
C90 C 0.5830(3) 0.17836(8) 0.4604(2) 0.0301(9) Uani 1 1 d . . . . .
H90 H 0.591018 0.159978 0.488617 0.036 Uiso 1 1 calc R U . . .
C91 C 0.6703(3) 0.19377(8) 0.4654(3) 0.0356(10) Uani 1 1 d . . . . .
H91A H 0.714810 0.183439 0.433467 0.053 Uiso 1 1 calc R U . . .
H91B H 0.688108 0.195554 0.525870 0.053 Uiso 1 1 calc R U . . .
H91C H 0.663741 0.212168 0.439886 0.053 Uiso 1 1 calc R U . . .
C92 C 0.5136(3) 0.19432(9) 0.5123(3) 0.0377(11) Uani 1 1 d . . . . .
H92A H 0.510981 0.213429 0.491810 0.057 Uiso 1 1 calc R U . . .
H92B H 0.529222 0.194129 0.573687 0.057 Uiso 1 1 calc R U . . .
H92C H 0.456540 0.185546 0.504507 0.057 Uiso 1 1 calc R U . . .
C93 C 0.5550(3) 0.11537(9) 0.1968(2) 0.0404(11) Uani 1 1 d D U . . .
H93 H 0.568598 0.100321 0.238866 0.048 Uiso 1 1 calc R U . B 2
C94 C 0.6220(3) 0.11689(11) 0.1250(3) 0.0510(13) Uani 1 1 d . . . . .
H94A H 0.603962 0.130808 0.082713 0.076 Uiso 1 1 calc R U . . .
H94B H 0.626454 0.098870 0.096642 0.076 Uiso 1 1 calc R U . . .
H94C H 0.678826 0.121970 0.149251 0.076 Uiso 1 1 calc R U . . .
C96 C 0.5832(2) 0.10853(7) 0.4239(2) 0.0214(8) Uani 1 1 d . . . . .
H96 H 0.618392 0.094915 0.450940 0.026 Uiso 1 1 calc R U . . .
C97 C 0.4715(3) 0.08808(8) 0.4983(3) 0.0317(10) Uani 1 1 d . . . . .
C98 C 0.4569(3) 0.09600(9) 0.5839(3) 0.0354(10) Uani 1 1 d . . . . .
C99 C 0.4280(4) 0.07601(10) 0.6418(3) 0.0577(15) Uani 1 1 d . . . . .
H99 H 0.418157 0.080803 0.700460 0.069 Uiso 1 1 calc R U . . .
C100 C 0.4136(4) 0.04949(11) 0.6148(4) 0.078(2) Uani 1 1 d . . . . .
H100 H 0.396189 0.035907 0.655574 0.093 Uiso 1 1 calc R U . . .
C101 C 0.4240(4) 0.04224(10) 0.5297(4) 0.0698(18) Uani 1 1 d . . . . .
H101 H 0.411481 0.023891 0.512000 0.084 Uiso 1 1 calc R U . . .
C102 C 0.4527(3) 0.06137(9) 0.4688(3) 0.0449(12) Uani 1 1 d . . . . .
C103 C 0.4729(3) 0.12551(9) 0.6132(2) 0.0321(10) Uani 1 1 d . . . . .
H103 H 0.465782 0.137629 0.561409 0.039 Uiso 1 1 calc R U . . .
C104 C 0.5656(3) 0.12949(10) 0.6461(3) 0.0437(12) Uani 1 1 d . . . . .
H10D H 0.575069 0.117795 0.696824 0.066 Uiso 1 1 calc R U . . .
H10E H 0.574355 0.148872 0.661905 0.066 Uiso 1 1 calc R U . . .
H10F H 0.607074 0.124374 0.600666 0.066 Uiso 1 1 calc R U . . .
C105 C 0.4070(3) 0.13537(10) 0.6814(3) 0.0469(12) Uani 1 1 d . . . . .
H10G H 0.347896 0.130240 0.663383 0.070 Uiso 1 1 calc R U . . .
H10H H 0.410815 0.155473 0.687193 0.070 Uiso 1 1 calc R U . . .
H10I H 0.420357 0.126695 0.736976 0.070 Uiso 1 1 calc R U . . .
C106 C 0.4578(3) 0.05395(9) 0.3741(3) 0.0508(13) Uani 1 1 d D U . . .
H106 H 0.501103 0.065706 0.342834 0.061 Uiso 1 1 calc R U . C 2
C108 C 0.4738(6) 0.02304(13) 0.3578(5) 0.110(3) Uani 1 1 d . . . . .
H10M H 0.422412 0.012483 0.375820 0.165 Uiso 1 1 calc R U . . .
H10N H 0.524727 0.016955 0.391054 0.165 Uiso 1 1 calc R U . . .
H10O H 0.484504 0.019997 0.296168 0.165 Uiso 1 1 calc R U . . .
C109 C 0.9364(3) 0.11898(8) 0.6227(2) 0.0319(10) Uani 1 1 d . . . . .
H10P H 0.997249 0.120550 0.601849 0.038 Uiso 1 1 calc R U . . .
H10Q H 0.928466 0.100569 0.649250 0.038 Uiso 1 1 calc R U . . .
C137 C 0.6630(9) -0.0122(4) -0.0320(8) 0.122(7) Uani 0.5 1 d . . P . .
H13D H 0.725693 -0.008195 -0.029678 0.183 Uiso 0.5 1 calc R U P . .
H13E H 0.654148 -0.031424 -0.049226 0.183 Uiso 0.5 1 calc R U P . .
H13F H 0.637251 -0.009135 0.025144 0.183 Uiso 0.5 1 calc R U P . .
C138 C 0.6205(8) 0.0064(3) -0.0960(8) 0.091(5) Uani 0.5 1 d . . P . .
H13G H 0.663613 0.010140 -0.142135 0.109 Uiso 0.5 1 calc R U P . .
H13H H 0.572002 -0.004006 -0.122806 0.109 Uiso 0.5 1 calc R U P . .
C139 C 0.5855(8) 0.0330(4) -0.0680(7) 0.110(7) Uani 0.5 1 d . . P . .
H13I H 0.634792 0.043748 -0.043975 0.132 Uiso 0.5 1 calc R U P . .
H13J H 0.544998 0.029298 -0.019593 0.132 Uiso 0.5 1 calc R U P . .
C140 C 0.5386(8) 0.0514(3) -0.1302(7) 0.094(5) Uani 0.5 1 d . . P . .
H14A H 0.580627 0.057152 -0.175299 0.113 Uiso 0.5 1 calc R U P . .
H14B H 0.492707 0.040377 -0.159042 0.113 Uiso 0.5 1 calc R U P . .
C141 C 0.4967(9) 0.0769(3) -0.0948(7) 0.100(5) Uani 0.5 1 d . . P . .
H14C H 0.456152 0.071838 -0.048469 0.150 Uiso 0.5 1 calc R U P . .
H14D H 0.464632 0.086373 -0.140860 0.150 Uiso 0.5 1 calc R U P . .
H14E H 0.541744 0.089227 -0.071737 0.150 Uiso 0.5 1 calc R U P . .
N1 N 0.9141(2) 0.14139(6) 0.00679(16) 0.0226(7) Uani 1 1 d . . . . .
N2 N 1.0162(2) 0.14856(7) -0.10315(18) 0.0328(8) Uani 1 1 d . . . . .
N3 N 1.06571(18) 0.16953(6) 0.38676(16) 0.0174(6) Uani 1 1 d . . . . .
N4 N 1.0970(2) 0.21530(6) 0.36199(17) 0.0218(7) Uani 1 1 d . . . . .
N5 N 0.9243(2) 0.05908(6) 0.27634(16) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.91499(19) 0.06921(6) 0.42765(16) 0.0184(6) Uani 1 1 d . . . . .
N7 N 0.62287(19) 0.12760(6) 0.36931(17) 0.0197(7) Uani 1 1 d . . . . .
N8 N 0.5022(2) 0.10864(6) 0.43877(18) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.96061(16) 0.15013(5) 0.14625(13) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.82237(17) 0.14038(5) 0.12353(14) 0.0249(6) Uani 1 1 d . . . . .
O3 O 0.84904(17) 0.19203(5) 0.23425(15) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.92318(15) 0.15486(4) 0.38050(13) 0.0157(5) Uani 1 1 d . . . . .
O5 O 1.02543(15) 0.12599(5) 0.42559(13) 0.0181(5) Uani 1 1 d . . . . .
O6 O 0.90232(16) 0.10642(4) 0.28634(13) 0.0183(5) Uani 1 1 d . . . . .
O7 O 0.9193(2) 0.08637(5) 0.15768(14) 0.0337(7) Uani 1 1 d . . . . .
O8 O 0.75641(15) 0.11066(5) 0.40680(14) 0.0200(5) Uani 1 1 d . . . . .
O9 O 0.74545(16) 0.14540(5) 0.31067(14) 0.0209(6) Uani 1 1 d . . . . .
O10 O 0.87501(16) 0.12288(5) 0.55161(13) 0.0231(6) Uani 1 1 d . . . . .
V1 V 0.86741(4) 0.14781(2) 0.25125(3) 0.01764(15) Uani 1 1 d . . . . .
V2 V 0.89245(4) 0.11187(2) 0.41810(3) 0.01547(14) Uani 1 1 d . . . . .
C135 C 0.8271(7) 0.1510(2) 0.6642(5) 0.0424(18) Uani 0.471(8) 1 d . U P D -1
H13K H 0.782367 0.140180 0.695700 0.051 Uiso 0.471(8) 1 calc R U P D -1
H13L H 0.819893 0.170738 0.678473 0.051 Uiso 0.471(8) 1 calc R U P D -1
C136 C 0.8754(7) 0.16292(18) 0.6401(5) 0.0426(18) Uani 0.529(8) 1 d . U P D 2
H13M H 0.918790 0.175158 0.612256 0.051 Uiso 0.529(8) 1 calc R U P D 2
H13N H 0.837317 0.174057 0.678182 0.051 Uiso 0.529(8) 1 calc R U P D 2
C110 C 0.9167(4) 0.14123(11) 0.6866(3) 0.0519(14) Uani 1 1 d . . . . .
H11P H 0.918488 0.133913 0.746215 0.062 Uiso 0.471(8) 1 calc R U P D -1
H11R H 0.959407 0.156484 0.681577 0.062 Uiso 0.471(8) 1 calc R U P D -1
H11S H 0.877643 0.134184 0.732405 0.062 Uiso 0.529(8) 1 calc R U P D 2
H11T H 0.971239 0.147933 0.713745 0.062 Uiso 0.529(8) 1 calc R U P D 2
C112 C 0.8199(3) 0.14642(9) 0.5703(2) 0.0356(11) Uani 1 1 d . . . . .
H12P H 0.758685 0.142543 0.553846 0.043 Uiso 0.471(8) 1 calc R U P D -1
H12R H 0.840152 0.162886 0.538185 0.043 Uiso 0.471(8) 1 calc R U P D -1
H12S H 0.762942 0.140542 0.594133 0.043 Uiso 0.529(8) 1 calc R U P D 2
H12T H 0.809864 0.157703 0.517918 0.043 Uiso 0.529(8) 1 calc R U P D 2
C95 C 0.4698(6) 0.1007(4) 0.1709(14) 0.065(4) Uani 0.63(4) 1 d D U P E -1
H95A H 0.429764 0.100484 0.220244 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95B H 0.442609 0.110562 0.122682 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95C H 0.482788 0.081706 0.153400 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95D H 0.473676 0.094684 0.110640 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95E H 0.460832 0.084606 0.208203 0.097 Uiso 0.317(18) 1 calc R U P E -1
H95F H 0.420653 0.113462 0.177484 0.097 Uiso 0.317(18) 1 calc R U P E -1
C95A C 0.4709(10) 0.1094(7) 0.1457(15) 0.064(4) Uani 0.37(4) 1 d D U P E 2
H95G H 0.421610 0.107970 0.185713 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95H H 0.460114 0.124525 0.104854 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95I H 0.477348 0.092085 0.113877 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95J H 0.484438 0.108417 0.083916 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95K H 0.445934 0.091862 0.164775 0.096 Uiso 0.183(18) 1 calc R U P E 2
H95L H 0.428700 0.124302 0.155753 0.096 Uiso 0.183(18) 1 calc R U P E 2
C107 C 0.3834(11) 0.0680(5) 0.3239(15) 0.078(4) Uani 0.48(3) 1 d D U P F -1
H10J H 0.387442 0.063050 0.262680 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10K H 0.327121 0.061879 0.346918 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10L H 0.388322 0.088084 0.330050 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10R H 0.347815 0.078959 0.363752 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10S H 0.408136 0.080130 0.279514 0.116 Uiso 0.238(15) 1 calc R U P F -1
H10T H 0.346934 0.053925 0.296382 0.116 Uiso 0.238(15) 1 calc R U P F -1
C777 C 0.3653(7) 0.0572(6) 0.3367(15) 0.078(4) Uani 0.52(3) 1 d D U P F 2
H77A H 0.365924 0.052582 0.275162 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77B H 0.325207 0.044843 0.367158 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77C H 0.345918 0.076356 0.344074 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77D H 0.325442 0.063272 0.382434 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77E H 0.366159 0.071010 0.290438 0.116 Uiso 0.262(15) 1 calc R U P F 2
H77F H 0.345448 0.039498 0.313522 0.116 Uiso 0.262(15) 1 calc R U P F 2
C26 C 1.2463(5) 0.1053(2) -0.0481(4) 0.080(3) Uani 0.83(2) 1 d D U P G -1
H26A H 1.244477 0.085208 -0.040138 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26B H 1.303371 0.110584 -0.071339 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26C H 1.237016 0.114412 0.007512 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26D H 1.278766 0.121595 -0.029172 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26E H 1.219872 0.096218 0.002029 0.121 Uiso 0.413(10) 1 calc R U P G -1
H26F H 1.286227 0.092391 -0.076822 0.121 Uiso 0.413(10) 1 calc R U P G -1
C26A C 1.230(2) 0.0905(7) -0.074(3) 0.081(4) Uani 0.17(2) 1 d D U P G 2
H26G H 1.198607 0.072923 -0.080555 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26H H 1.285669 0.089558 -0.103882 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26I H 1.239817 0.093948 -0.012093 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26J H 1.284122 0.098029 -0.050465 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26K H 1.197060 0.081395 -0.027138 0.121 Uiso 0.087(10) 1 calc R U P G 2
H26L H 1.242912 0.077005 -0.118927 0.121 Uiso 0.087(10) 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 122.0(3) . . ?
O2 C1 N1 118.2(3) . . ?
O1 C1 N1 119.8(3) . . ?
O2 C1 V1 60.05(16) . . ?
O1 C1 V1 61.96(15) . . ?
N1 C1 V1 178.2(3) . . ?
C3 C2 C7 120.8(4) . . ?
C3 C2 N1 119.1(4) . . ?
C7 C2 N1 120.0(3) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C8 118.7(4) . . ?
C2 C3 C8 122.7(4) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.3(4) . . ?
C6 C7 C11 119.1(4) . . ?
C2 C7 C11 122.7(4) . . ?
C3 C8 C9 112.2(4) . . ?
C3 C8 C10 108.4(4) . . ?
C9 C8 C10 110.8(4) . . ?
C3 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C10 C8 H8 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 110.4(4) . . ?
C7 C11 C13 112.1(4) . . ?
C12 C11 C13 108.6(4) . . ?
C7 C11 H11 108.6 . . ?
C12 C11 H11 108.6 . . ?
C13 C11 H11 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 N1 123.6(4) . . ?
N2 C14 H14 118.2 . . ?
N1 C14 H14 118.2 . . ?
C20 C15 C16 120.7(4) . . ?
C20 C15 N2 120.9(4) . . ?
C16 C15 N2 118.3(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 C21 120.0(4) . . ?
C15 C16 C21 120.7(4) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.9(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.4(5) . . ?
C19 C20 C24 119.5(4) . . ?
C15 C20 C24 122.1(4) . . ?
C16 C21 C22 111.9(4) . . ?
C16 C21 C23 113.2(3) . . ?
C22 C21 C23 109.9(4) . . ?
C16 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C23 C21 H21 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 111.1(6) . . ?
C20 C24 C26A 141.7(19) . . ?
C20 C24 C25 110.3(4) . . ?
C26 C24 C25 113.1(6) . . ?
C26A C24 C25 87.3(18) . . ?
C20 C24 H24 104.1 . . ?
C26A C24 H24 104.1 . . ?
C25 C24 H24 104.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C27 C28 106.9(4) . . ?
O3 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O3 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 105.5(4) . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C28 C29 C30 105.4(4) . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
O3 C30 C29 104.8(3) . . ?
O3 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O5 C31 O4 121.4(3) . . ?
O5 C31 N3 120.1(3) . . ?
O4 C31 N3 118.5(3) . . ?
O5 C31 V2 59.33(17) . . ?
O4 C31 V2 62.05(16) . . ?
N3 C31 V2 179.4(3) . . ?
C37 C32 C33 122.7(3) . . ?
C37 C32 N3 119.3(3) . . ?
C33 C32 N3 117.9(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C38 120.6(3) . . ?
C32 C33 C38 121.9(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C32 117.5(3) . . ?
C36 C37 C41 120.1(3) . . ?
C32 C37 C41 122.4(3) . . ?
C33 C38 C40 110.2(3) . . ?
C33 C38 C39 112.4(3) . . ?
C40 C38 C39 110.1(3) . . ?
C33 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 110.3(3) . . ?
C37 C41 C43 111.0(3) . . ?
C42 C41 C43 110.9(3) . . ?
C37 C41 H41 108.2 . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 N3 119.6(3) . . ?
N4 C44 H44 120.2 . . ?
N3 C44 H44 120.2 . . ?
C46 C45 C50 121.3(3) . . ?
C46 C45 N4 122.0(3) . . ?
C50 C45 N4 116.6(3) . . ?
C47 C46 C45 117.8(3) . . ?
C47 C46 C51 119.7(3) . . ?
C45 C46 C51 122.5(3) . . ?
C48 C47 C46 120.8(4) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C45 118.7(3) . . ?
C49 C50 C54 122.3(3) . . ?
C45 C50 C54 118.9(3) . . ?
C53 C51 C46 111.3(3) . . ?
C53 C51 C52 111.2(3) . . ?
C46 C51 C52 111.8(3) . . ?
C53 C51 H51 107.4 . . ?
C46 C51 H51 107.4 . . ?
C52 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C56 112.6(5) . . ?
C55 C54 C50 114.1(4) . . ?
C56 C54 C50 111.5(4) . . ?
C55 C54 H54 106.0 . . ?
C56 C54 H54 106.0 . . ?
C50 C54 H54 106.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 O6 126.2(3) . . ?
O7 C57 N5 116.9(3) . . ?
O6 C57 N5 116.9(3) . . ?
C59 C58 C63 123.2(3) . . ?
C59 C58 N5 117.5(3) . . ?
C63 C58 N5 119.2(4) . . ?
C58 C59 C60 117.3(4) . . ?
C58 C59 C64 121.9(3) . . ?
C60 C59 C64 120.8(4) . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 121.5(4) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C58 116.3(4) . . ?
C62 C63 C67 119.5(4) . . ?
C58 C63 C67 124.3(3) . . ?
C65 C64 C59 111.1(4) . . ?
C65 C64 C66 111.9(5) . . ?
C59 C64 C66 112.2(4) . . ?
C65 C64 H64 107.1 . . ?
C59 C64 H64 107.1 . . ?
C66 C64 H64 107.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 111.5(4) . . ?
C63 C67 C68 110.8(3) . . ?
C69 C67 C68 110.0(3) . . ?
C63 C67 H67 108.1 . . ?
C69 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 N5 127.4(3) . . ?
N6 C70 H70 116.3 . . ?
N5 C70 H70 116.3 . . ?
C76 C71 C72 121.9(3) . . ?
C76 C71 N6 118.8(3) . . ?
C72 C71 N6 119.1(4) . . ?
C73 C72 C71 117.5(4) . . ?
C73 C72 C77 120.4(3) . . ?
C71 C72 C77 122.1(3) . . ?
C74 C73 C72 121.7(4) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C73 C74 C75 120.5(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 120.2(4) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 118.1(4) . . ?
C71 C76 C80 124.3(3) . . ?
C75 C76 C80 117.6(4) . . ?
C78 C77 C72 111.5(4) . . ?
C78 C77 C79 111.0(4) . . ?
C72 C77 C79 112.3(3) . . ?
C78 C77 H77 107.3 . . ?
C72 C77 H77 107.3 . . ?
C79 C77 H77 107.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C82 110.7(4) . . ?
C81 C80 C76 109.0(4) . . ?
C82 C80 C76 113.1(3) . . ?
C81 C80 H80 108.0 . . ?
C82 C80 H80 108.0 . . ?
C76 C80 H80 108.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O8 C83 O9 126.8(3) . . ?
O8 C83 N7 117.8(3) . . ?
O9 C83 N7 115.3(3) . . ?
C89 C84 C85 121.6(3) . . ?
C89 C84 N7 119.7(3) . . ?
C85 C84 N7 118.7(3) . . ?
C86 C85 C84 118.1(4) . . ?
C86 C85 C90 120.2(3) . . ?
C84 C85 C90 121.7(3) . . ?
C87 C86 C85 120.6(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C88 C87 C86 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C86 C87 H87 119.6 . . ?
C87 C88 C89 121.6(4) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 H88 119.2 . . ?
C88 C89 C84 117.2(4) . . ?
C88 C89 C93 120.3(4) . . ?
C84 C89 C93 122.5(3) . . ?
C85 C90 C91 111.9(3) . . ?
C85 C90 C92 112.3(3) . . ?
C91 C90 C92 109.3(3) . . ?
C85 C90 H90 107.7 . . ?
C91 C90 H90 107.7 . . ?
C92 C90 H90 107.7 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C89 112.4(3) . . ?
C94 C93 C95 114.0(8) . . ?
C89 C93 C95 114.3(7) . . ?
C94 C93 C95A 101.5(10) . . ?
C89 C93 C95A 106.6(13) . . ?
C94 C93 H93 111.9 . . ?
C89 C93 H93 111.9 . . ?
C95A C93 H93 111.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N8 C96 N7 122.5(3) . . ?
N8 C96 H96 118.7 . . ?
N7 C96 H96 118.7 . . ?
C98 C97 C102 122.0(3) . . ?
C98 C97 N8 118.1(3) . . ?
C102 C97 N8 119.8(3) . . ?
C99 C98 C97 118.0(4) . . ?
C99 C98 C103 121.0(4) . . ?
C97 C98 C103 121.0(3) . . ?
C100 C99 C98 120.6(4) . . ?
C100 C99 H99 119.7 . . ?
C98 C99 H99 119.7 . . ?
C99 C100 C101 120.9(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C100 C101 C102 121.1(5) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 H101 119.5 . . ?
C101 C102 C97 117.3(4) . . ?
C101 C102 C106 120.9(4) . . ?
C97 C102 C106 121.7(4) . . ?
C98 C103 C104 111.7(4) . . ?
C98 C103 C105 113.0(3) . . ?
C104 C103 C105 110.1(3) . . ?
C98 C103 H103 107.2 . . ?
C104 C103 H103 107.2 . . ?
C105 C103 H103 107.2 . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C102 C106 C108 113.5(5) . . ?
C102 C106 C777 107.0(10) . . ?
C108 C106 C777 100.7(12) . . ?
C102 C106 C107 110.3(11) . . ?
C108 C106 C107 117.8(12) . . ?
C102 C106 H106 111.7 . . ?
C108 C106 H106 111.7 . . ?
C777 C106 H106 111.7 . . ?
C106 C108 H10M 109.5 . . ?
C106 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C106 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
O10 C109 C110 106.0(3) . . ?
O10 C109 H10P 110.5 . . ?
C110 C109 H10P 110.5 . . ?
O10 C109 H10Q 110.5 . . ?
C110 C109 H10Q 110.5 . . ?
H10P C109 H10Q 108.7 . . ?
C138 C137 H13D 109.5 . . ?
C138 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
C138 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C139 C138 C137 119.8(12) . . ?
C139 C138 H13G 107.4 . . ?
C137 C138 H13G 107.4 . . ?
C139 C138 H13H 107.4 . . ?
C137 C138 H13H 107.4 . . ?
H13G C138 H13H 106.9 . . ?
C138 C139 C140 120.7(11) . . ?
C138 C139 H13I 107.1 . . ?
C140 C139 H13I 107.1 . . ?
C138 C139 H13J 107.1 . . ?
C140 C139 H13J 107.1 . . ?
H13I C139 H13J 106.8 . . ?
C141 C140 C139 117.5(11) . . ?
C141 C140 H14A 107.9 . . ?
C139 C140 H14A 107.9 . . ?
C141 C140 H14B 107.9 . . ?
C139 C140 H14B 107.9 . . ?
H14A C140 H14B 107.2 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C14 N1 C1 117.6(3) . . ?
C14 N1 C2 122.2(3) . . ?
C1 N1 C2 120.0(3) . . ?
C14 N2 C15 115.0(4) . . ?
C31 N3 C44 120.1(3) . . ?
C31 N3 C32 119.9(3) . . ?
C44 N3 C32 120.0(3) . . ?
C44 N4 C45 118.7(3) . . ?
C70 N5 C57 128.8(3) . . ?
C70 N5 C58 115.1(3) . . ?
C57 N5 C58 116.0(3) . . ?
C70 N6 C71 114.1(3) . . ?
C70 N6 V2 125.3(2) . . ?
C71 N6 V2 119.6(2) . . ?
C96 N7 C83 119.0(3) . . ?
C96 N7 C84 120.7(3) . . ?
C83 N7 C84 120.1(3) . . ?
C96 N8 C97 115.9(3) . . ?
C1 O1 V1 87.20(17) . . ?
C1 O2 V1 89.2(2) . . ?
C30 O3 C27 108.4(3) . . ?
C30 O3 V1 124.2(2) . . ?
C27 O3 V1 122.1(2) . . ?
C31 O4 V1 121.54(17) . . ?
C31 O4 V2 86.93(18) . . ?
V1 O4 V2 90.61(9) . . ?
C31 O5 V2 90.8(2) . . ?
C57 O6 V2 135.2(2) . . ?
C57 O6 V1 127.9(2) . . ?
V2 O6 V1 96.45(8) . . ?
C83 O8 V2 122.7(2) . . ?
C83 O9 V1 130.7(2) . . ?
C112 O10 C109 109.1(3) . . ?
C112 O10 V2 117.4(2) . . ?
C109 O10 V2 127.7(2) . . ?
O9 V1 O2 96.34(10) . . ?
O9 V1 O6 93.40(9) . . ?
O2 V1 O6 99.10(9) . . ?
O9 V1 O1 157.55(10) . . ?
O2 V1 O1 61.60(9) . . ?
O6 V1 O1 94.26(8) . . ?
O9 V1 O3 89.58(9) . . ?
O2 V1 O3 90.70(10) . . ?
O6 V1 O3 169.36(10) . . ?
O1 V1 O3 86.75(9) . . ?
O9 V1 O4 87.43(9) . . ?
O2 V1 O4 176.07(9) . . ?
O6 V1 O4 79.53(8) . . ?
O1 V1 O4 114.72(9) . . ?
O3 V1 O4 90.42(9) . . ?
O9 V1 C1 127.06(12) . . ?
O2 V1 C1 30.78(11) . . ?
O6 V1 C1 97.17(9) . . ?
O1 V1 C1 30.84(10) . . ?
O3 V1 C1 89.13(10) . . ?
O4 V1 C1 145.50(11) . . ?
O6 V2 O8 89.25(9) . . ?
O6 V2 N6 86.07(9) . . ?
O8 V2 N6 98.16(11) . . ?
O6 V2 O10 172.36(9) . . ?
O8 V2 O10 87.90(9) . . ?
N6 V2 O10 101.34(9) . . ?
O6 V2 O5 91.39(9) . . ?
O8 V2 O5 163.01(9) . . ?
N6 V2 O5 98.82(10) . . ?
O10 V2 O5 89.28(9) . . ?
O6 V2 O4 81.06(8) . . ?
O8 V2 O4 102.50(9) . . ?
N6 V2 O4 155.42(9) . . ?
O10 V2 O4 92.64(8) . . ?
O5 V2 O4 60.90(9) . . ?
O6 V2 C31 85.23(9) . . ?
O8 V2 C31 133.47(11) . . ?
N6 V2 C31 127.35(12) . . ?
O10 V2 C31 91.60(9) . . ?
O5 V2 C31 29.89(10) . . ?
O4 V2 C31 31.02(10) . . ?
C112 C135 C110 104.5(6) . . ?
C112 C135 H13K 110.9 . . ?
C110 C135 H13K 110.9 . . ?
C112 C135 H13L 110.9 . . ?
C110 C135 H13L 110.9 . . ?
H13K C135 H13L 108.9 . . ?
C110 C136 C112 102.1(6) . . ?
C110 C136 H13M 111.3 . . ?
C112 C136 H13M 111.3 . . ?
C110 C136 H13N 111.3 . . ?
C112 C136 H13N 111.3 . . ?
H13M C136 H13N 109.2 . . ?
C136 C110 C109 106.8(4) . . ?
C135 C110 C109 105.1(5) . . ?
C135 C110 H11P 110.7 . . ?
C109 C110 H11P 110.7 . . ?
C135 C110 H11R 110.7 . . ?
C109 C110 H11R 110.7 . . ?
H11P C110 H11R 108.8 . . ?
C136 C110 H11S 110.4 . . ?
C109 C110 H11S 110.4 . . ?
C136 C110 H11T 110.4 . . ?
C109 C110 H11T 110.4 . . ?
H11S C110 H11T 108.6 . . ?
O10 C112 C135 105.7(5) . . ?
O10 C112 C136 102.7(4) . . ?
O10 C112 H12P 110.6 . . ?
C135 C112 H12P 110.6 . . ?
O10 C112 H12R 110.6 . . ?
C135 C112 H12R 110.6 . . ?
H12P C112 H12R 108.7 . . ?
O10 C112 H12S 111.2 . . ?
C136 C112 H12S 111.2 . . ?
O10 C112 H12T 111.2 . . ?
C136 C112 H12T 111.2 . . ?
H12S C112 H12T 109.1 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
H95D C95 H95E 109.5 . . ?
H95D C95 H95F 109.5 . . ?
H95E C95 H95F 109.5 . . ?
C93 C95A H95G 109.5 . . ?
C93 C95A H95H 109.5 . . ?
H95G C95A H95H 109.5 . . ?
C93 C95A H95I 109.5 . . ?
H95G C95A H95I 109.5 . . ?
H95H C95A H95I 109.5 . . ?
H95J C95A H95K 109.5 . . ?
H95J C95A H95L 109.5 . . ?
H95K C95A H95L 109.5 . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.4 . . ?
H10J C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C106 C777 H77A 109.4 . . ?
C106 C777 H77B 109.4 . . ?
H77A C777 H77B 109.5 . . ?
C106 C777 H77C 109.5 . . ?
H77A C777 H77C 109.5 . . ?
H77B C777 H77C 109.5 . . ?
H77D C777 H77E 109.5 . . ?
H77D C777 H77F 109.5 . . ?
H77E C777 H77F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C24 C26A H26G 109.5 . . ?
C24 C26A H26H 109.5 . . ?
H26G C26A H26H 109.5 . . ?
C24 C26A H26I 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
H26J C26A H26K 109.5 . . ?
H26J C26A H26L 109.5 . . ?
H26K C26A H26L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.255(4) . ?
C1 O1 1.259(4) . ?
C1 N1 1.414(4) . ?
C1 V1 2.453(3) . ?
C2 C3 1.404(6) . ?
C2 C7 1.405(6) . ?
C2 N1 1.435(5) . ?
C3 C4 1.386(7) . ?
C3 C8 1.520(7) . ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C11 1.506(6) . ?
C8 C9 1.528(6) . ?
C8 C10 1.536(6) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.532(7) . ?
C11 C13 1.539(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.273(4) . ?
C14 N1 1.380(5) . ?
C14 H14 0.9500 . ?
C15 C20 1.400(6) . ?
C15 C16 1.406(6) . ?
C15 N2 1.429(5) . ?
C16 C17 1.386(6) . ?
C16 C21 1.511(6) . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C24 1.527(7) . ?
C21 C22 1.524(6) . ?
C21 C23 1.532(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.5400(10) . ?
C24 C26A 1.5401(10) . ?
C24 C25 1.553(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 O3 1.446(5) . ?
C27 C28 1.509(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.484(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.496(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O3 1.444(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O5 1.247(4) . ?
C31 O4 1.291(4) . ?
C31 N3 1.383(4) . ?
C31 V2 2.503(3) . ?
C32 C37 1.392(5) . ?
C32 C33 1.407(4) . ?
C32 N3 1.447(5) . ?
C33 C34 1.379(6) . ?
C33 C38 1.517(5) . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.526(4) . ?
C38 C40 1.531(6) . ?
C38 C39 1.535(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.534(6) . ?
C41 C43 1.537(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N4 1.271(4) . ?
C44 N3 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(5) . ?
C45 C50 1.409(4) . ?
C45 N4 1.425(5) . ?
C46 C47 1.400(5) . ?
C46 C51 1.528(5) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(6) . ?
C49 H49 0.9500 . ?
C50 C54 1.529(5) . ?
C51 C53 1.521(6) . ?
C51 C52 1.530(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.493(6) . ?
C54 C56 1.504(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O7 1.216(4) . ?
C57 O6 1.287(4) . ?
C57 N5 1.439(4) . ?
C58 C59 1.393(6) . ?
C58 C63 1.408(6) . ?
C58 N5 1.458(4) . ?
C59 C60 1.403(6) . ?
C59 C64 1.512(6) . ?
C60 C61 1.376(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.369(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.406(5) . ?
C62 H62 0.9500 . ?
C63 C67 1.497(6) . ?
C64 C65 1.508(8) . ?
C64 C66 1.522(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.536(7) . ?
C67 C68 1.542(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N6 1.294(4) . ?
C70 N5 1.381(4) . ?
C70 H70 0.9500 . ?
C71 C76 1.397(6) . ?
C71 C72 1.407(5) . ?
C71 N6 1.452(4) . ?
C72 C73 1.399(5) . ?
C72 C77 1.517(6) . ?
C73 C74 1.368(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.387(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.411(5) . ?
C75 H75 0.9500 . ?
C76 C80 1.533(5) . ?
C77 C78 1.518(6) . ?
C77 C79 1.532(5) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.523(6) . ?
C80 C82 1.527(6) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O8 1.255(4) . ?
C83 O9 1.265(4) . ?
C83 N7 1.406(5) . ?
C84 C89 1.402(5) . ?
C84 C85 1.409(5) . ?
C84 N7 1.436(5) . ?
C85 C86 1.387(6) . ?
C85 C90 1.524(5) . ?
C86 C87 1.380(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.359(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(6) . ?
C88 H88 0.9500 . ?
C89 C93 1.514(6) . ?
C90 C91 1.535(6) . ?
C90 C92 1.541(5) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.515(5) . ?
C93 C95 1.5402(10) . ?
C93 C95A 1.5402(10) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 N8 1.262(5) . ?
C96 N7 1.392(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.399(5) . ?
C97 C102 1.403(6) . ?
C97 N8 1.437(4) . ?
C98 C99 1.392(5) . ?
C98 C103 1.520(6) . ?
C99 C100 1.369(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.375(8) . ?
C100 H100 0.9500 . ?
C101 C102 1.393(6) . ?
C101 H101 0.9500 . ?
C102 C106 1.512(6) . ?
C103 C104 1.521(6) . ?
C103 C105 1.538(5) . ?
C103 H103 1.0000 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 C108 1.539(7) . ?
C106 C777 1.5398(10) . ?
C106 C107 1.5399(10) . ?
C106 H106 1.0000 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 O10 1.460(4) . ?
C109 C110 1.494(5) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C137 C138 1.490(19) . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C138 C139 1.46(2) . ?
C138 H13G 0.9900 . ?
C138 H13H 0.9900 . ?
C139 C140 1.498(18) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C140 C141 1.496(18) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
N6 V2 2.102(3) . ?
O1 V1 2.168(2) . ?
O2 V1 2.126(2) . ?
O3 V1 2.177(2) . ?
O4 V1 2.203(2) . ?
O4 V2 2.214(2) . ?
O5 V2 2.153(2) . ?
O6 V2 2.064(2) . ?
O6 V1 2.146(2) . ?
O8 V2 2.093(2) . ?
O9 V1 2.087(2) . ?
O10 C112 1.449(4) . ?
O10 V2 2.152(2) . ?
C135 C112 1.476(9) . ?
C135 C110 1.494(12) . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C136 C110 1.423(10) . ?
C136 C112 1.591(10) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C110 H11P 0.9900 . ?
C110 H11R 0.9900 . ?
C110 H11S 0.9900 . ?
C110 H11T 0.9900 . ?
C112 H12P 0.9900 . ?
C112 H12R 0.9900 . ?
C112 H12S 0.9900 . ?
C112 H12T 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 H95D 0.9800 . ?
C95 H95E 0.9800 . ?
C95 H95F 0.9800 . ?
C95A H95G 0.9800 . ?
C95A H95H 0.9800 . ?
C95A H95I 0.9800 . ?
C95A H95J 0.9800 . ?
C95A H95K 0.9800 . ?
C95A H95L 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C777 H77A 0.9800 . ?
C777 H77B 0.9800 . ?
C777 H77C 0.9800 . ?
C777 H77D 0.9800 . ?
C777 H77E 0.9800 . ?
C777 H77F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C26A H26J 0.9800 . ?
C26A H26K 0.9800 . ?
C26A H26L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 0.2(6) . . . . ?
N1 C2 C3 C4 177.8(4) . . . . ?
C7 C2 C3 C8 178.2(4) . . . . ?
N1 C2 C3 C8 -4.3(6) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C8 C3 C4 C5 -178.3(5) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C2 -0.1(8) . . . . ?
C5 C6 C7 C11 -179.0(5) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
N1 C2 C7 C6 -177.5(4) . . . . ?
C3 C2 C7 C11 178.8(4) . . . . ?
N1 C2 C7 C11 1.3(6) . . . . ?
C4 C3 C8 C9 -52.8(5) . . . . ?
C2 C3 C8 C9 129.2(4) . . . . ?
C4 C3 C8 C10 69.9(6) . . . . ?
C2 C3 C8 C10 -108.1(5) . . . . ?
C6 C7 C11 C12 65.5(5) . . . . ?
C2 C7 C11 C12 -113.3(5) . . . . ?
C6 C7 C11 C13 -55.6(6) . . . . ?
C2 C7 C11 C13 125.5(5) . . . . ?
C20 C15 C16 C17 -3.1(6) . . . . ?
N2 C15 C16 C17 179.0(3) . . . . ?
C20 C15 C16 C21 177.2(4) . . . . ?
N2 C15 C16 C21 -0.7(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C21 C16 C17 C18 -178.3(4) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C18 C19 C20 C24 177.4(4) . . . . ?
C16 C15 C20 C19 2.3(6) . . . . ?
N2 C15 C20 C19 -179.9(4) . . . . ?
C16 C15 C20 C24 -175.4(4) . . . . ?
N2 C15 C20 C24 2.4(6) . . . . ?
C17 C16 C21 C22 -77.0(5) . . . . ?
C15 C16 C21 C22 102.6(4) . . . . ?
C17 C16 C21 C23 47.8(6) . . . . ?
C15 C16 C21 C23 -132.5(4) . . . . ?
C19 C20 C24 C26 49.3(6) . . . . ?
C15 C20 C24 C26 -133.0(5) . . . . ?
C19 C20 C24 C26A 36(3) . . . . ?
C15 C20 C24 C26A -146(2) . . . . ?
C19 C20 C24 C25 -76.9(6) . . . . ?
C15 C20 C24 C25 100.8(5) . . . . ?
O3 C27 C28 C29 -3.8(6) . . . . ?
C27 C28 C29 C30 20.5(6) . . . . ?
C28 C29 C30 O3 -29.9(5) . . . . ?
C37 C32 C33 C34 2.4(5) . . . . ?
N3 C32 C33 C34 -178.4(3) . . . . ?
C37 C32 C33 C38 179.7(3) . . . . ?
N3 C32 C33 C38 -1.1(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C38 C33 C34 C35 -178.5(4) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C32 0.4(6) . . . . ?
C35 C36 C37 C41 -178.5(4) . . . . ?
C33 C32 C37 C36 -2.0(5) . . . . ?
N3 C32 C37 C36 178.8(3) . . . . ?
C33 C32 C37 C41 176.9(3) . . . . ?
N3 C32 C37 C41 -2.3(5) . . . . ?
C34 C33 C38 C40 77.9(4) . . . . ?
C32 C33 C38 C40 -99.3(4) . . . . ?
C34 C33 C38 C39 -45.4(5) . . . . ?
C32 C33 C38 C39 137.4(4) . . . . ?
C36 C37 C41 C42 67.2(5) . . . . ?
C32 C37 C41 C42 -111.7(4) . . . . ?
C36 C37 C41 C43 -56.1(5) . . . . ?
C32 C37 C41 C43 125.0(4) . . . . ?
C50 C45 C46 C47 0.9(6) . . . . ?
N4 C45 C46 C47 175.9(4) . . . . ?
C50 C45 C46 C51 -178.9(4) . . . . ?
N4 C45 C46 C51 -3.9(6) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C51 C46 C47 C48 179.7(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C48 C49 C50 C45 0.9(6) . . . . ?
C48 C49 C50 C54 -179.4(4) . . . . ?
C46 C45 C50 C49 -1.4(6) . . . . ?
N4 C45 C50 C49 -176.6(4) . . . . ?
C46 C45 C50 C54 179.0(4) . . . . ?
N4 C45 C50 C54 3.7(5) . . . . ?
C47 C46 C51 C53 75.9(5) . . . . ?
C45 C46 C51 C53 -104.3(4) . . . . ?
C47 C46 C51 C52 -49.2(5) . . . . ?
C45 C46 C51 C52 130.6(4) . . . . ?
C49 C50 C54 C55 -28.2(6) . . . . ?
C45 C50 C54 C55 151.5(5) . . . . ?
C49 C50 C54 C56 100.7(5) . . . . ?
C45 C50 C54 C56 -79.7(5) . . . . ?
C63 C58 C59 C60 1.4(6) . . . . ?
N5 C58 C59 C60 -179.5(3) . . . . ?
C63 C58 C59 C64 -177.0(4) . . . . ?
N5 C58 C59 C64 2.0(5) . . . . ?
C58 C59 C60 C61 -1.9(6) . . . . ?
C64 C59 C60 C61 176.5(4) . . . . ?
C59 C60 C61 C62 1.8(6) . . . . ?
C60 C61 C62 C63 -1.2(6) . . . . ?
C61 C62 C63 C58 0.7(5) . . . . ?
C61 C62 C63 C67 -179.2(3) . . . . ?
C59 C58 C63 C62 -0.8(5) . . . . ?
N5 C58 C63 C62 -179.9(3) . . . . ?
C59 C58 C63 C67 179.0(3) . . . . ?
N5 C58 C63 C67 0.0(5) . . . . ?
C58 C59 C64 C65 89.2(5) . . . . ?
C60 C59 C64 C65 -89.2(5) . . . . ?
C58 C59 C64 C66 -144.8(4) . . . . ?
C60 C59 C64 C66 36.8(6) . . . . ?
C62 C63 C67 C69 -58.0(4) . . . . ?
C58 C63 C67 C69 122.2(4) . . . . ?
C62 C63 C67 C68 65.0(5) . . . . ?
C58 C63 C67 C68 -114.9(4) . . . . ?
C76 C71 C72 C73 -2.9(5) . . . . ?
N6 C71 C72 C73 -179.5(3) . . . . ?
C76 C71 C72 C77 178.2(3) . . . . ?
N6 C71 C72 C77 1.5(5) . . . . ?
C71 C72 C73 C74 1.1(6) . . . . ?
C77 C72 C73 C74 -179.9(4) . . . . ?
C72 C73 C74 C75 1.2(6) . . . . ?
C73 C74 C75 C76 -1.8(6) . . . . ?
C72 C71 C76 C75 2.3(5) . . . . ?
N6 C71 C76 C75 178.9(3) . . . . ?
C72 C71 C76 C80 -178.4(3) . . . . ?
N6 C71 C76 C80 -1.7(5) . . . . ?
C74 C75 C76 C71 0.1(5) . . . . ?
C74 C75 C76 C80 -179.3(4) . . . . ?
C73 C72 C77 C78 -76.8(5) . . . . ?
C71 C72 C77 C78 102.1(4) . . . . ?
C73 C72 C77 C79 48.4(5) . . . . ?
C71 C72 C77 C79 -132.6(4) . . . . ?
C71 C76 C80 C81 -113.3(4) . . . . ?
C75 C76 C80 C81 66.0(5) . . . . ?
C71 C76 C80 C82 123.2(4) . . . . ?
C75 C76 C80 C82 -57.5(5) . . . . ?
C89 C84 C85 C86 -3.2(5) . . . . ?
N7 C84 C85 C86 175.8(3) . . . . ?
C89 C84 C85 C90 176.4(3) . . . . ?
N7 C84 C85 C90 -4.5(5) . . . . ?
C84 C85 C86 C87 1.0(6) . . . . ?
C90 C85 C86 C87 -178.7(4) . . . . ?
C85 C86 C87 C88 0.5(6) . . . . ?
C86 C87 C88 C89 0.3(7) . . . . ?
C87 C88 C89 C84 -2.4(6) . . . . ?
C87 C88 C89 C93 177.8(4) . . . . ?
C85 C84 C89 C88 3.9(5) . . . . ?
N7 C84 C89 C88 -175.2(3) . . . . ?
C85 C84 C89 C93 -176.3(3) . . . . ?
N7 C84 C89 C93 4.6(5) . . . . ?
C86 C85 C90 C91 -84.2(4) . . . . ?
C84 C85 C90 C91 96.2(4) . . . . ?
C86 C85 C90 C92 39.2(5) . . . . ?
C84 C85 C90 C92 -140.4(3) . . . . ?
C88 C89 C93 C94 71.6(5) . . . . ?
C84 C89 C93 C94 -108.2(4) . . . . ?
C88 C89 C93 C95 -60.3(11) . . . . ?
C84 C89 C93 C95 119.8(11) . . . . ?
C88 C89 C93 C95A -38.7(12) . . . . ?
C84 C89 C93 C95A 141.4(12) . . . . ?
C102 C97 C98 C99 4.1(7) . . . . ?
N8 C97 C98 C99 -179.4(4) . . . . ?
C102 C97 C98 C103 -176.5(4) . . . . ?
N8 C97 C98 C103 0.0(6) . . . . ?
C97 C98 C99 C100 -0.7(8) . . . . ?
C103 C98 C99 C100 179.9(5) . . . . ?
C98 C99 C100 C101 -2.5(10) . . . . ?
C99 C100 C101 C102 2.5(10) . . . . ?
C100 C101 C102 C97 0.8(9) . . . . ?
C100 C101 C102 C106 -175.5(6) . . . . ?
C98 C97 C102 C101 -4.2(7) . . . . ?
N8 C97 C102 C101 179.4(4) . . . . ?
C98 C97 C102 C106 172.1(4) . . . . ?
N8 C97 C102 C106 -4.4(7) . . . . ?
C99 C98 C103 C104 88.5(5) . . . . ?
C97 C98 C103 C104 -90.8(5) . . . . ?
C99 C98 C103 C105 -36.4(6) . . . . ?
C97 C98 C103 C105 144.3(4) . . . . ?
C101 C102 C106 C108 -28.4(7) . . . . ?
C97 C102 C106 C108 155.4(5) . . . . ?
C101 C102 C106 C777 81.7(13) . . . . ?
C97 C102 C106 C777 -94.4(12) . . . . ?
C101 C102 C106 C107 106.2(12) . . . . ?
C97 C102 C106 C107 -69.9(12) . . . . ?
C137 C138 C139 C140 -177.0(14) . . . . ?
C138 C139 C140 C141 173.8(13) . . . . ?
N2 C14 N1 C1 -178.4(3) . . . . ?
N2 C14 N1 C2 -3.7(6) . . . . ?
O2 C1 N1 C14 170.6(3) . . . . ?
O1 C1 N1 C14 -7.2(5) . . . . ?
O2 C1 N1 C2 -4.2(5) . . . . ?
O1 C1 N1 C2 178.0(3) . . . . ?
C3 C2 N1 C14 85.2(4) . . . . ?
C7 C2 N1 C14 -97.3(4) . . . . ?
C3 C2 N1 C1 -100.3(4) . . . . ?
C7 C2 N1 C1 77.2(4) . . . . ?
N1 C14 N2 C15 171.8(3) . . . . ?
C20 C15 N2 C14 93.0(4) . . . . ?
C16 C15 N2 C14 -89.1(4) . . . . ?
O5 C31 N3 C44 -173.0(3) . . . . ?
O4 C31 N3 C44 5.1(4) . . . . ?
O5 C31 N3 C32 7.6(4) . . . . ?
O4 C31 N3 C32 -174.3(3) . . . . ?
N4 C44 N3 C31 174.1(3) . . . . ?
N4 C44 N3 C32 -6.5(4) . . . . ?
C37 C32 N3 C31 -94.4(4) . . . . ?
C33 C32 N3 C31 86.3(4) . . . . ?
C37 C32 N3 C44 86.1(4) . . . . ?
C33 C32 N3 C44 -93.1(4) . . . . ?
N3 C44 N4 C45 -179.1(3) . . . . ?
C46 C45 N4 C44 66.1(5) . . . . ?
C50 C45 N4 C44 -118.7(3) . . . . ?
N6 C70 N5 C57 7.4(7) . . . . ?
N6 C70 N5 C58 -169.2(4) . . . . ?
O7 C57 N5 C70 174.7(4) . . . . ?
O6 C57 N5 C70 -4.5(6) . . . . ?
O7 C57 N5 C58 -8.7(6) . . . . ?
O6 C57 N5 C58 172.0(3) . . . . ?
C59 C58 N5 C70 78.9(5) . . . . ?
C63 C58 N5 C70 -102.0(4) . . . . ?
C59 C58 N5 C57 -98.2(4) . . . . ?
C63 C58 N5 C57 80.9(5) . . . . ?
N5 C70 N6 C71 -173.3(4) . . . . ?
N5 C70 N6 V2 -4.7(6) . . . . ?
C76 C71 N6 C70 75.1(4) . . . . ?
C72 C71 N6 C70 -108.1(4) . . . . ?
C76 C71 N6 V2 -94.2(3) . . . . ?
C72 C71 N6 V2 82.5(4) . . . . ?
N8 C96 N7 C83 174.7(3) . . . . ?
N8 C96 N7 C84 -1.7(5) . . . . ?
O8 C83 N7 C96 -1.9(4) . . . . ?
O9 C83 N7 C96 179.6(3) . . . . ?
O8 C83 N7 C84 174.5(3) . . . . ?
O9 C83 N7 C84 -4.0(4) . . . . ?
C89 C84 N7 C96 -93.5(4) . . . . ?
C85 C84 N7 C96 87.4(4) . . . . ?
C89 C84 N7 C83 90.2(4) . . . . ?
C85 C84 N7 C83 -88.9(4) . . . . ?
N7 C96 N8 C97 -178.4(3) . . . . ?
C98 C97 N8 C96 99.2(4) . . . . ?
C102 C97 N8 C96 -84.2(5) . . . . ?
O2 C1 O1 V1 2.1(3) . . . . ?
N1 C1 O1 V1 179.8(3) . . . . ?
O1 C1 O2 V1 -2.1(3) . . . . ?
N1 C1 O2 V1 -179.9(3) . . . . ?
C29 C30 O3 C27 28.0(5) . . . . ?
C29 C30 O3 V1 -177.4(3) . . . . ?
C28 C27 O3 C30 -15.2(5) . . . . ?
C28 C27 O3 V1 -170.4(3) . . . . ?
O5 C31 O4 V1 -90.6(3) . . . . ?
N3 C31 O4 V1 91.3(3) . . . . ?
V2 C31 O4 V1 -88.83(16) . . . . ?
O5 C31 O4 V2 -1.8(3) . . . . ?
N3 C31 O4 V2 -179.8(2) . . . . ?
O4 C31 O5 V2 1.8(3) . . . . ?
N3 C31 O5 V2 179.9(2) . . . . ?
O7 C57 O6 V2 -179.3(3) . . . . ?
N5 C57 O6 V2 -0.2(5) . . . . ?
O7 C57 O6 V1 10.1(6) . . . . ?
N5 C57 O6 V1 -170.7(2) . . . . ?
O9 C83 O8 V2 8.0(5) . . . . ?
N7 C83 O8 V2 -170.3(2) . . . . ?
O8 C83 O9 V1 20.0(5) . . . . ?
N7 C83 O9 V1 -161.6(2) . . . . ?
C110 C109 O10 C112 0.1(4) . . . . ?
C110 C109 O10 V2 152.0(3) . . . . ?
C112 C136 C110 C109 35.1(7) . . . . ?
C112 C135 C110 C109 -29.9(8) . . . . ?
O10 C109 C110 C136 -23.6(7) . . . . ?
O10 C109 C110 C135 18.6(6) . . . . ?
C109 O10 C112 C135 -18.9(6) . . . . ?
V2 O10 C112 C135 -174.2(5) . . . . ?
C109 O10 C112 C136 20.5(5) . . . . ?
V2 O10 C112 C136 -134.8(4) . . . . ?
C110 C135 C112 O10 30.1(8) . . . . ?
C110 C136 C112 O10 -34.4(6) . . . . ?
