#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:17:28 +0300 (Thu, 05 May 2022) $
#$Revision: 274936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565977.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_1565977
loop_
_publ_author_name
'Kikukawa, Yuji'
'Sakamoto, Yui'
'Hirasawa, Hikari'
'Kurimoto, Yushi'
'Iwai, Hiroya'
'Hayashi, Yoshihito'
_publ_section_title
;
 Synthesis and oxidation catalysis of a difluoride-incorporated
 polyoxovanadate and isolation of active vanadium alkylperoxo species
;
_journal_issue                   8
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2438
_journal_page_last               2445
_journal_paper_doi               10.1039/D1CY02103F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C52 H117 F2 N3 O32 V12'
_chemical_formula_weight         1945.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1990(4)
_cell_length_b                   21.6914(5)
_cell_length_c                   54.0590(12)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.6003
_cell_measurement_theta_min      3.1884
_cell_volume                     20167.8(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            148184
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.793
_diffrn_reflns_theta_max         66.793
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.441
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8000
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 8718 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1820
_refine_ls_number_reflns         35450
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²+173.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2254
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                25514
_reflns_number_total             35450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cy02103f2.cif
_cod_data_source_block           V12-OOtBu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1565975--1565977.cif.
;
_cod_database_code               1565977
_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.
;
_shelx_estimated_absorpt_t_min   0.170
_shelx_estimated_absorpt_t_max   0.490
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C101 C 0.6874(10) 0.0407(8) 0.5846(3) 0.048(5) Uani 1 1 d D U . . .
H10A H 0.706882 0.080881 0.578571 0.058 Uiso 1 1 calc R U . . .
H10B H 0.636837 0.048258 0.592838 0.058 Uiso 1 1 calc R U . . .
C102 C 0.6729(14) -0.0020(9) 0.5617(4) 0.067(5) Uani 1 1 d D U . . .
H10C H 0.723349 -0.011672 0.553814 0.080 Uiso 1 1 calc R U . . .
H10D H 0.649543 -0.041215 0.567398 0.080 Uiso 1 1 calc R U . . .
C103 C 0.6209(15) 0.0269(11) 0.5432(5) 0.081(6) Uani 1 1 d D U . . .
H10E H 0.579466 0.051332 0.551293 0.097 Uiso 1 1 calc R U . . .
H10F H 0.596813 -0.004510 0.532347 0.097 Uiso 1 1 calc R U . . .
C104 C 0.6752(18) 0.0669(14) 0.5292(4) 0.110(8) Uani 1 1 d D U . . .
H10G H 0.646606 0.088736 0.516238 0.165 Uiso 1 1 calc R U . . .
H10H H 0.698799 0.096905 0.540525 0.165 Uiso 1 1 calc R U . . .
H10I H 0.715998 0.041537 0.521741 0.165 Uiso 1 1 calc R U . . .
C105 C 0.7210(11) -0.0511(8) 0.6126(4) 0.046(5) Uani 1 1 d . . . . .
H10J H 0.718394 -0.078253 0.597950 0.055 Uiso 1 1 calc R U . . .
H10K H 0.761408 -0.067671 0.623849 0.055 Uiso 1 1 calc R U . . .
C106 C 0.6427(14) -0.0522(11) 0.6259(5) 0.072(7) Uani 1 1 d . . . . .
H10L H 0.646018 -0.026834 0.641050 0.087 Uiso 1 1 calc R U . . .
H10M H 0.602656 -0.033839 0.614992 0.087 Uiso 1 1 calc R U . . .
C107 C 0.6189(14) -0.1165(11) 0.6327(6) 0.083(9) Uani 1 1 d . . . . .
H10N H 0.618695 -0.142428 0.617594 0.099 Uiso 1 1 calc R U . . .
H10O H 0.657600 -0.133976 0.644270 0.099 Uiso 1 1 calc R U . . .
C108 C 0.5417(18) -0.1187(19) 0.6442(7) 0.142(17) Uani 1 1 d . . . . .
H10P H 0.528693 -0.161485 0.648278 0.213 Uiso 1 1 calc R U . . .
H10Q H 0.541874 -0.093821 0.659306 0.213 Uiso 1 1 calc R U . . .
H10R H 0.502968 -0.102272 0.632629 0.213 Uiso 1 1 calc R U . . .
C109 C 0.7464(14) 0.0624(9) 0.6247(4) 0.055(6) Uani 1 1 d . . . . .
H10S H 0.692965 0.067230 0.631230 0.065 Uiso 1 1 calc R U . . .
H10T H 0.762694 0.102683 0.617850 0.065 Uiso 1 1 calc R U . . .
C110 C 0.7999(15) 0.0461(10) 0.6460(5) 0.068(7) Uani 1 1 d . . . . .
H11A H 0.785543 0.005164 0.652642 0.082 Uiso 1 1 calc R U . . .
H11B H 0.854150 0.043871 0.639949 0.082 Uiso 1 1 calc R U . . .
C111 C 0.7944(16) 0.0931(10) 0.6660(5) 0.074(7) Uani 1 1 d . . . . .
H11C H 0.831392 0.080841 0.679192 0.089 Uiso 1 1 calc R U . . .
H11D H 0.741582 0.090091 0.673221 0.089 Uiso 1 1 calc R U . . .
C112 C 0.8101(18) 0.1645(13) 0.6600(6) 0.101(10) Uani 1 1 d . . . . .
H11E H 0.804173 0.188931 0.675084 0.151 Uiso 1 1 calc R U . . .
H11F H 0.863033 0.169381 0.653540 0.151 Uiso 1 1 calc R U . . .
H11G H 0.772679 0.178686 0.647533 0.151 Uiso 1 1 calc R U . . .
C113 C 0.8275(11) 0.0072(8) 0.5933(4) 0.050(5) Uani 1 1 d . U . . .
H11H H 0.861875 -0.010506 0.606136 0.060 Uiso 1 1 calc R U . . .
H11I H 0.824908 -0.022591 0.579415 0.060 Uiso 1 1 calc R U . . .
C114 C 0.8625(11) 0.0669(10) 0.5840(5) 0.066(5) Uani 1 1 d . U . . .
H11J H 0.871836 0.095140 0.598112 0.079 Uiso 1 1 calc R U . . .
H11K H 0.826031 0.087318 0.572443 0.079 Uiso 1 1 calc R U . . .
C115 C 0.9390(16) 0.0531(12) 0.5709(6) 0.086(6) Uani 1 1 d . U . . .
H11L H 0.972138 0.028764 0.582233 0.103 Uiso 1 1 calc R U . . .
H11M H 0.927657 0.026846 0.556342 0.103 Uiso 1 1 calc R U . . .
C116 C 0.985(2) 0.1079(15) 0.5623(7) 0.115(8) Uani 1 1 d . U . . .
H11N H 1.032323 0.094040 0.554164 0.173 Uiso 1 1 calc R U . . .
H11O H 0.953233 0.131873 0.550593 0.173 Uiso 1 1 calc R U . . .
H11P H 0.997846 0.133796 0.576560 0.173 Uiso 1 1 calc R U . . .
C201 C 0.4295(14) 0.3092(15) 0.4957(4) 0.086(9) Uani 1 1 d . . . . .
H20A H 0.470125 0.288996 0.505812 0.104 Uiso 1 1 calc R U . . .
H20B H 0.388480 0.323837 0.507093 0.104 Uiso 1 1 calc R U . . .
C202 C 0.4662(15) 0.3662(12) 0.4828(5) 0.080(8) Uani 1 1 d . . . . .
H20C H 0.425689 0.388772 0.473446 0.096 Uiso 1 1 calc R U . . .
H20D H 0.506555 0.352508 0.470929 0.096 Uiso 1 1 calc R U . . .
C203 C 0.5034(18) 0.4098(16) 0.5025(5) 0.098(10) Uani 1 1 d . . . . .
H20E H 0.462681 0.423233 0.514295 0.117 Uiso 1 1 calc R U . . .
H20F H 0.543201 0.386684 0.511946 0.117 Uiso 1 1 calc R U . . .
C204 C 0.5408(16) 0.4663(14) 0.4908(6) 0.091(9) Uani 1 1 d . . . . .
H20G H 0.563300 0.492288 0.503775 0.137 Uiso 1 1 calc R U . . .
H20H H 0.581801 0.453168 0.479376 0.137 Uiso 1 1 calc R U . . .
H20I H 0.501304 0.489707 0.481724 0.137 Uiso 1 1 calc R U . . .
C205 C 0.3331(17) 0.2929(16) 0.4637(4) 0.107(12) Uani 1 1 d . . . . .
H20J H 0.358144 0.325761 0.453778 0.129 Uiso 1 1 calc R U . . .
H20K H 0.312560 0.261991 0.451867 0.129 Uiso 1 1 calc R U . . .
C206 C 0.2667(17) 0.3203(18) 0.4768(5) 0.122(13) Uani 1 1 d . . . . .
H20L H 0.287551 0.350655 0.488713 0.146 Uiso 1 1 calc R U . . .
H20M H 0.241607 0.287167 0.486522 0.146 Uiso 1 1 calc R U . . .
C207 C 0.200(2) 0.3538(19) 0.4610(6) 0.117(12) Uani 1 1 d . . . . .
H20N H 0.226249 0.382284 0.449274 0.141 Uiso 1 1 calc R U . . .
H20O H 0.173729 0.321981 0.450975 0.141 Uiso 1 1 calc R U . . .
C208 C 0.1437(18) 0.3870(17) 0.4734(7) 0.114(12) Uani 1 1 d . . . . .
H20P H 0.107348 0.404838 0.461428 0.171 Uiso 1 1 calc R U . . .
H20Q H 0.115488 0.359546 0.484653 0.171 Uiso 1 1 calc R U . . .
H20R H 0.168273 0.420154 0.482943 0.171 Uiso 1 1 calc R U . . .
C209 C 0.4542(17) 0.2329(15) 0.4620(5) 0.101(8) Uani 1 1 d . U . . .
H20S H 0.428810 0.198717 0.452992 0.121 Uiso 1 1 calc R U . . .
H20T H 0.470501 0.263903 0.449588 0.121 Uiso 1 1 calc R U . . .
C210 C 0.5257(17) 0.2082(18) 0.4744(5) 0.112(7) Uani 1 1 d . U . . .
H21A H 0.552801 0.241723 0.483418 0.134 Uiso 1 1 calc R U . . .
H21B H 0.511284 0.175860 0.486504 0.134 Uiso 1 1 calc R U . . .
C211 C 0.578(2) 0.182(2) 0.4550(6) 0.118(8) Uani 1 1 d . U . . .
H21C H 0.548113 0.150679 0.445599 0.141 Uiso 1 1 calc R U . . .
H21D H 0.591779 0.215340 0.443358 0.141 Uiso 1 1 calc R U . . .
C212 C 0.649(2) 0.1538(19) 0.4637(6) 0.130(9) Uani 1 1 d . U . . .
H21E H 0.678275 0.138114 0.449572 0.195 Uiso 1 1 calc R U . . .
H21F H 0.679667 0.184447 0.472606 0.195 Uiso 1 1 calc R U . . .
H21G H 0.635871 0.119594 0.474853 0.195 Uiso 1 1 calc R U . . .
C213 C 0.3649(15) 0.2129(15) 0.4961(4) 0.091(7) Uani 1 1 d . U . . .
H21H H 0.328892 0.232439 0.508011 0.110 Uiso 1 1 calc R U . . .
H21I H 0.409375 0.196347 0.505614 0.110 Uiso 1 1 calc R U . . .
C214 C 0.3190(17) 0.1540(13) 0.4828(5) 0.095(6) Uani 1 1 d D U . . .
H21J H 0.268301 0.168257 0.476225 0.114 Uiso 1 1 calc R U . . .
H21K H 0.350259 0.138667 0.468675 0.114 Uiso 1 1 calc R U . . .
C215 C 0.3055(18) 0.1017(14) 0.5010(5) 0.108(7) Uani 1 1 d D U . . .
H21L H 0.264470 0.074868 0.494019 0.129 Uiso 1 1 calc R U . . .
H21M H 0.284392 0.120014 0.516350 0.129 Uiso 1 1 calc R U . . .
C216 C 0.3750(19) 0.0598(18) 0.5084(6) 0.131(9) Uani 1 1 d D U . . .
H21N H 0.357281 0.028503 0.520142 0.197 Uiso 1 1 calc R U . . .
H21O H 0.395767 0.039543 0.493556 0.197 Uiso 1 1 calc R U . . .
H21P H 0.415796 0.084932 0.516008 0.197 Uiso 1 1 calc R U . . .
C301 C 0.1977(14) 0.2078(11) 0.7269(5) 0.082(6) Uani 1 1 d . U . . .
H30A H 0.140272 0.207704 0.727986 0.098 Uiso 1 1 calc R U . . .
H30B H 0.217614 0.197530 0.743568 0.098 Uiso 1 1 calc R U . . .
C302 C 0.2205(16) 0.1560(12) 0.7100(5) 0.082(6) Uani 1 1 d . U . . .
H30C H 0.185828 0.156338 0.695372 0.098 Uiso 1 1 calc R U . . .
H30D H 0.274261 0.163187 0.704068 0.098 Uiso 1 1 calc R U . . .
C303 C 0.2166(16) 0.0943(12) 0.7219(5) 0.083(6) Uani 1 1 d . U . . .
H30E H 0.254325 0.093335 0.735692 0.099 Uiso 1 1 calc R U . . .
H30F H 0.164071 0.089012 0.729049 0.099 Uiso 1 1 calc R U . . .
C304 C 0.2323(17) 0.0419(13) 0.7057(6) 0.094(7) Uani 1 1 d . U . . .
H30G H 0.228345 0.003575 0.715215 0.142 Uiso 1 1 calc R U . . .
H30H H 0.194380 0.041305 0.692185 0.142 Uiso 1 1 calc R U . . .
H30I H 0.284878 0.045640 0.698845 0.142 Uiso 1 1 calc R U . . .
C305 C 0.3059(12) 0.2767(10) 0.7250(4) 0.054(6) Uani 1 1 d . . . . .
H30J H 0.320851 0.319625 0.721027 0.065 Uiso 1 1 calc R U . . .
H30K H 0.331715 0.249598 0.712808 0.065 Uiso 1 1 calc R U . . .
C306 C 0.3404(14) 0.2605(16) 0.7518(5) 0.092(9) Uani 1 1 d . . . . .
H30L H 0.314047 0.286406 0.764363 0.110 Uiso 1 1 calc R U . . .
H30M H 0.328847 0.216887 0.755680 0.110 Uiso 1 1 calc R U . . .
C307 C 0.430(2) 0.2712(15) 0.7536(6) 0.109(11) Uani 1 1 d . . . . .
H30N H 0.444223 0.314823 0.750693 0.131 Uiso 1 1 calc R U . . .
H30O H 0.459186 0.244466 0.741981 0.131 Uiso 1 1 calc R U . . .
C308 C 0.444(2) 0.2509(19) 0.7824(7) 0.146(16) Uani 1 1 d . . . . .
H30P H 0.499451 0.255117 0.786530 0.218 Uiso 1 1 calc R U . . .
H30Q H 0.413390 0.277494 0.793317 0.218 Uiso 1 1 calc R U . . .
H30R H 0.428192 0.207895 0.784698 0.218 Uiso 1 1 calc R U . . .
C309 C 0.2025(15) 0.2878(12) 0.6961(5) 0.073(7) Uani 1 1 d . . . . .
H30S H 0.230702 0.258860 0.685184 0.087 Uiso 1 1 calc R U . . .
H30T H 0.224636 0.329264 0.693131 0.087 Uiso 1 1 calc R U . . .
C310 C 0.1185(16) 0.2893(13) 0.6875(5) 0.084(8) Uani 1 1 d . . . . .
H31A H 0.093882 0.249759 0.692166 0.101 Uiso 1 1 calc R U . . .
H31B H 0.091358 0.322369 0.696695 0.101 Uiso 1 1 calc R U . . .
C311 C 0.1052(14) 0.2993(14) 0.6609(5) 0.076(8) Uani 1 1 d . . . . .
H31C H 0.130169 0.265295 0.651681 0.092 Uiso 1 1 calc R U . . .
H31D H 0.131315 0.338087 0.656034 0.092 Uiso 1 1 calc R U . . .
C312 C 0.0224(16) 0.3030(16) 0.6534(5) 0.103(11) Uani 1 1 d . . . . .
H31E H 0.019298 0.309632 0.635449 0.154 Uiso 1 1 calc R U . . .
H31F H -0.003963 0.264331 0.657612 0.154 Uiso 1 1 calc R U . . .
H31G H -0.002814 0.337297 0.661976 0.154 Uiso 1 1 calc R U . . .
C313 C 0.1792(14) 0.3147(11) 0.7397(4) 0.065(5) Uani 1 1 d . U . . .
H31H H 0.122487 0.310232 0.737083 0.077 Uiso 1 1 calc R U . . .
H31I H 0.190509 0.300849 0.756787 0.077 Uiso 1 1 calc R U . . .
C314 C 0.1988(15) 0.3807(11) 0.7379(4) 0.065(5) Uani 1 1 d . U . . .
H31J H 0.191802 0.394986 0.720657 0.078 Uiso 1 1 calc R U . . .
H31K H 0.253901 0.387090 0.742575 0.078 Uiso 1 1 calc R U . . .
C315 C 0.1443(15) 0.4189(11) 0.7558(4) 0.068(5) Uani 1 1 d . U . . .
H31L H 0.089317 0.410898 0.751375 0.082 Uiso 1 1 calc R U . . .
H31M H 0.152481 0.404839 0.772990 0.082 Uiso 1 1 calc R U . . .
C316 C 0.1595(17) 0.4852(12) 0.7542(5) 0.082(6) Uani 1 1 d . U . . .
H31N H 0.124639 0.507125 0.765556 0.123 Uiso 1 1 calc R U . . .
H31O H 0.213617 0.493337 0.758894 0.123 Uiso 1 1 calc R U . . .
H31P H 0.150475 0.499394 0.737286 0.123 Uiso 1 1 calc R U . . .
C401 C 0.7548(14) 0.5267(12) 0.6171(5) 0.083(7) Uani 1 1 d . U . . .
H40A H 0.739562 0.570338 0.614827 0.099 Uiso 1 1 calc R U . . .
H40B H 0.812319 0.524838 0.617424 0.099 Uiso 1 1 calc R U . . .
C402 C 0.7208(18) 0.5020(13) 0.6439(4) 0.091(6) Uani 1 1 d . U . . .
H40C H 0.664629 0.511282 0.645233 0.109 Uiso 1 1 calc R U . . .
H40D H 0.728055 0.456878 0.645306 0.109 Uiso 1 1 calc R U . . .
C403 C 0.764(2) 0.5339(13) 0.6634(5) 0.101(7) Uani 1 1 d D U . . .
H40E H 0.744788 0.576564 0.665576 0.121 Uiso 1 1 calc R U . . .
H40F H 0.820313 0.535384 0.659461 0.121 Uiso 1 1 calc R U . . .
C404 C 0.750(2) 0.4963(15) 0.6863(5) 0.119(8) Uani 1 1 d D U . . .
H40G H 0.777169 0.514945 0.700279 0.179 Uiso 1 1 calc R U . . .
H40H H 0.693882 0.495158 0.689734 0.179 Uiso 1 1 calc R U . . .
H40I H 0.768919 0.454243 0.683659 0.179 Uiso 1 1 calc R U . . .
C405 C 0.7765(11) 0.5183(9) 0.5742(4) 0.056(6) Uani 1 1 d . . . . .
H40J H 0.767807 0.563400 0.573240 0.067 Uiso 1 1 calc R U . . .
H40K H 0.832343 0.511488 0.577624 0.067 Uiso 1 1 calc R U . . .
C406 C 0.7572(14) 0.4906(12) 0.5499(5) 0.074(7) Uani 1 1 d . . . . .
H40L H 0.702079 0.498977 0.545870 0.089 Uiso 1 1 calc R U . . .
H40M H 0.764190 0.445308 0.550771 0.089 Uiso 1 1 calc R U . . .
C407 C 0.8097(16) 0.5170(11) 0.5292(5) 0.079(8) Uani 1 1 d . . . . .
H40N H 0.802038 0.562143 0.528149 0.095 Uiso 1 1 calc R U . . .
H40O H 0.864849 0.509275 0.533394 0.095 Uiso 1 1 calc R U . . .
C408 C 0.7923(19) 0.4889(16) 0.5046(6) 0.112(12) Uani 1 1 d . . . . .
H40P H 0.826684 0.506789 0.492033 0.168 Uiso 1 1 calc R U . . .
H40Q H 0.800844 0.444235 0.505403 0.168 Uiso 1 1 calc R U . . .
H40R H 0.738051 0.497088 0.500160 0.168 Uiso 1 1 calc R U . . .
C409 C 0.6444(12) 0.5010(9) 0.5925(4) 0.056(6) Uani 1 1 d . . . . .
H40S H 0.616156 0.484110 0.606913 0.067 Uiso 1 1 calc R U . . .
H40T H 0.628657 0.476483 0.577858 0.067 Uiso 1 1 calc R U . . .
C410 C 0.6171(11) 0.5674(9) 0.5885(5) 0.075(8) Uani 1 1 d . . . . .
H41A H 0.626765 0.590405 0.603996 0.090 Uiso 1 1 calc R U . . .
H41B H 0.650717 0.585988 0.575604 0.090 Uiso 1 1 calc R U . . .
C411 C 0.5360(16) 0.5785(13) 0.5813(5) 0.083(8) Uani 1 1 d . . . . .
H41C H 0.526099 0.623436 0.581313 0.100 Uiso 1 1 calc R U . . .
H41D H 0.501346 0.559515 0.593760 0.100 Uiso 1 1 calc R U . . .
C412 C 0.5140(16) 0.5509(12) 0.5540(5) 0.086(8) Uani 1 1 d . . . . .
H41E H 0.459353 0.559752 0.550362 0.128 Uiso 1 1 calc R U . . .
H41F H 0.547141 0.570186 0.541488 0.128 Uiso 1 1 calc R U . . .
H41G H 0.522366 0.506208 0.553946 0.128 Uiso 1 1 calc R U . . .
C413 C 0.7420(13) 0.4227(9) 0.5989(5) 0.082(6) Uani 1 1 d . U . . .
H41H H 0.713984 0.407478 0.613709 0.098 Uiso 1 1 calc R U . . .
H41I H 0.719650 0.401693 0.584335 0.098 Uiso 1 1 calc R U . . .
C414 C 0.8256(13) 0.4043(11) 0.6012(6) 0.083(6) Uani 1 1 d . U . . .
H41J H 0.851104 0.408471 0.584823 0.099 Uiso 1 1 calc R U . . .
H41K H 0.852176 0.432440 0.612835 0.099 Uiso 1 1 calc R U . . .
C415 C 0.8338(14) 0.3414(13) 0.6098(7) 0.098(7) Uani 1 1 d . U . . .
H41L H 0.887245 0.327303 0.606012 0.118 Uiso 1 1 calc R U . . .
H41M H 0.797511 0.315058 0.600293 0.118 Uiso 1 1 calc R U . . .
C416 C 0.8171(15) 0.3304(15) 0.6401(7) 0.112(8) Uani 1 1 d . U . . .
H41N H 0.824053 0.286651 0.644159 0.167 Uiso 1 1 calc R U . . .
H41O H 0.853737 0.355130 0.649832 0.167 Uiso 1 1 calc R U . . .
H41P H 0.763774 0.342854 0.644098 0.167 Uiso 1 1 calc R U . . .
C501 C 0.7635(16) -0.0096(10) 0.3882(5) 0.084(7) Uani 1 1 d . U . . .
H50A H 0.816578 -0.007107 0.381155 0.101 Uiso 1 1 calc R U . . .
H50B H 0.753555 -0.053306 0.392431 0.101 Uiso 1 1 calc R U . . .
C502 C 0.7609(19) 0.0310(14) 0.4135(6) 0.098(6) Uani 1 1 d . U . . .
H50C H 0.778589 0.073532 0.409969 0.117 Uiso 1 1 calc R U . . .
H50D H 0.706768 0.033140 0.419654 0.117 Uiso 1 1 calc R U . . .
C503 C 0.8093(19) 0.0045(14) 0.4320(6) 0.100(7) Uani 1 1 d . U . . .
H50E H 0.860999 -0.004515 0.424828 0.121 Uiso 1 1 calc R U . . .
H50F H 0.786252 -0.034951 0.437585 0.121 Uiso 1 1 calc R U . . .
C504 C 0.819(2) 0.0492(15) 0.4551(6) 0.115(8) Uani 1 1 d . U . . .
H50G H 0.852868 0.029544 0.467477 0.172 Uiso 1 1 calc R U . . .
H50H H 0.842977 0.088032 0.449709 0.172 Uiso 1 1 calc R U . . .
H50I H 0.768276 0.057614 0.462459 0.172 Uiso 1 1 calc R U . . .
C505 C 0.7167(17) -0.0370(12) 0.3490(6) 0.093(7) Uani 1 1 d . U . . .
H50J H 0.707142 -0.078502 0.355967 0.111 Uiso 1 1 calc R U . . .
H50K H 0.771152 -0.035850 0.343054 0.111 Uiso 1 1 calc R U . . .
C506 C 0.6630(18) -0.0271(12) 0.3273(5) 0.096(7) Uani 1 1 d . U . . .
H50L H 0.608157 -0.031941 0.332512 0.115 Uiso 1 1 calc R U . . .
H50M H 0.669899 0.014904 0.320475 0.115 Uiso 1 1 calc R U . . .
C507 C 0.683(2) -0.0724(15) 0.3090(7) 0.114(7) Uani 1 1 d . U . . .
H50N H 0.669697 -0.113279 0.316108 0.137 Uiso 1 1 calc R U . . .
H50O H 0.739677 -0.071241 0.306885 0.137 Uiso 1 1 calc R U . . .
C508 C 0.647(2) -0.0697(16) 0.2839(7) 0.131(9) Uani 1 1 d . U . . .
H50P H 0.666820 -0.103952 0.273835 0.196 Uiso 1 1 calc R U . . .
H50Q H 0.590458 -0.072822 0.285241 0.196 Uiso 1 1 calc R U . . .
H50R H 0.660884 -0.030516 0.275959 0.196 Uiso 1 1 calc R U . . .
C509 C 0.7210(18) 0.0734(10) 0.3602(5) 0.087(7) Uani 1 1 d . U . . .
H50S H 0.682687 0.082218 0.346977 0.105 Uiso 1 1 calc R U . . .
H50T H 0.709949 0.101850 0.374032 0.105 Uiso 1 1 calc R U . . .
C510 C 0.7963(19) 0.0877(10) 0.3508(6) 0.092(6) Uani 1 1 d . U . . .
H51A H 0.805763 0.062378 0.335869 0.111 Uiso 1 1 calc R U . . .
H51B H 0.835461 0.075671 0.363349 0.111 Uiso 1 1 calc R U . . .
C511 C 0.809(2) 0.1553(13) 0.3442(7) 0.110(7) Uani 1 1 d . U . . .
H51C H 0.770869 0.165267 0.331002 0.132 Uiso 1 1 calc R U . . .
H51D H 0.793463 0.179630 0.358887 0.132 Uiso 1 1 calc R U . . .
C512 C 0.878(2) 0.1774(15) 0.3366(8) 0.129(9) Uani 1 1 d . U . . .
H51E H 0.873848 0.221717 0.333339 0.193 Uiso 1 1 calc R U . . .
H51F H 0.917207 0.170569 0.349614 0.193 Uiso 1 1 calc R U . . .
H51G H 0.894432 0.156091 0.321505 0.193 Uiso 1 1 calc R U . . .
C513 C 0.618(2) 0.0092(18) 0.3797(7) 0.137(11) Uani 1 1 d . U . . .
H51H H 0.614338 0.040240 0.393027 0.164 Uiso 1 1 calc R U . . .
H51I H 0.582869 0.022555 0.366182 0.164 Uiso 1 1 calc R U . . .
C514 C 0.591(2) -0.047(2) 0.3889(8) 0.145(10) Uani 1 1 d . U . . .
H51J H 0.632317 -0.068868 0.398161 0.174 Uiso 1 1 calc R U . . .
H51K H 0.573008 -0.074188 0.375214 0.174 Uiso 1 1 calc R U . . .
C515 C 0.520(2) -0.030(2) 0.4067(7) 0.160(11) Uani 1 1 d D U . . .
H51L H 0.488779 -0.067330 0.409567 0.192 Uiso 1 1 calc R U . . .
H51M H 0.486600 0.000316 0.397998 0.192 Uiso 1 1 calc R U . . .
C516 C 0.543(2) -0.001(2) 0.4333(7) 0.173(12) Uani 1 1 d D U . . .
H51N H 0.495977 0.008007 0.442706 0.259 Uiso 1 1 calc R U . . .
H51O H 0.575140 -0.030760 0.442462 0.259 Uiso 1 1 calc R U . . .
H51P H 0.572955 0.037091 0.430858 0.259 Uiso 1 1 calc R U . . .
C601 C 0.1615(12) 0.5280(10) 0.3595(4) 0.062(6) Uani 1 1 d . . . . .
H60A H 0.163688 0.571328 0.353875 0.074 Uiso 1 1 calc R U . . .
H60B H 0.107989 0.519474 0.365393 0.074 Uiso 1 1 calc R U . . .
C602 C 0.2187(18) 0.5184(12) 0.3806(5) 0.088(10) Uani 1 1 d . . . . .
H60C H 0.221523 0.474132 0.384949 0.105 Uiso 1 1 calc R U . . .
H60D H 0.271169 0.532229 0.375545 0.105 Uiso 1 1 calc R U . . .
C603 C 0.1923(19) 0.5545(15) 0.4024(5) 0.095(10) Uani 1 1 d . . . . .
H60E H 0.237780 0.566401 0.412587 0.114 Uiso 1 1 calc R U . . .
H60F H 0.166238 0.592728 0.396787 0.114 Uiso 1 1 calc R U . . .
C604 C 0.139(2) 0.519(2) 0.4172(9) 0.17(2) Uani 1 1 d . . . . .
H60G H 0.122011 0.542942 0.431528 0.259 Uiso 1 1 calc R U . . .
H60H H 0.093568 0.507334 0.407231 0.259 Uiso 1 1 calc R U . . .
H60I H 0.164991 0.481051 0.423004 0.259 Uiso 1 1 calc R U . . .
C605 C 0.2651(12) 0.4949(9) 0.3284(4) 0.056(6) Uani 1 1 d . . . . .
H60J H 0.276727 0.465800 0.314813 0.067 Uiso 1 1 calc R U . . .
H60K H 0.301316 0.485618 0.342189 0.067 Uiso 1 1 calc R U . . .
C606 C 0.2808(12) 0.5622(10) 0.3192(5) 0.067(7) Uani 1 1 d . . . . .
H60L H 0.257749 0.592219 0.330860 0.081 Uiso 1 1 calc R U . . .
H60M H 0.256482 0.568375 0.302755 0.081 Uiso 1 1 calc R U . . .
C607 C 0.3742(16) 0.5729(10) 0.3173(6) 0.080(8) Uani 1 1 d . . . . .
H60N H 0.396662 0.576796 0.334066 0.096 Uiso 1 1 calc R U . . .
H60O H 0.398865 0.537263 0.308977 0.096 Uiso 1 1 calc R U . . .
C608 C 0.3894(18) 0.6314(12) 0.3026(6) 0.101(10) Uani 1 1 d . . . . .
H60P H 0.445616 0.638263 0.301338 0.151 Uiso 1 1 calc R U . . .
H60Q H 0.367369 0.627100 0.285958 0.151 Uiso 1 1 calc R U . . .
H60R H 0.365172 0.666516 0.310972 0.151 Uiso 1 1 calc R U . . .
C609 C 0.1254(11) 0.5056(8) 0.3165(4) 0.049(5) Uani 1 1 d . . . . .
H60S H 0.071050 0.500958 0.322271 0.059 Uiso 1 1 calc R U . . .
H60T H 0.134615 0.549830 0.313144 0.059 Uiso 1 1 calc R U . . .
C610 C 0.1362(13) 0.4689(10) 0.2926(4) 0.059(6) Uani 1 1 d . . . . .
H61A H 0.188489 0.476649 0.285537 0.071 Uiso 1 1 calc R U . . .
H61B H 0.130898 0.424204 0.295818 0.071 Uiso 1 1 calc R U . . .
C611 C 0.0735(17) 0.4904(12) 0.2746(5) 0.082(8) Uani 1 1 d . . . . .
H61C H 0.077132 0.535805 0.273066 0.098 Uiso 1 1 calc R U . . .
H61D H 0.022098 0.480901 0.281967 0.098 Uiso 1 1 calc R U . . .
C612 C 0.076(2) 0.4626(15) 0.2487(6) 0.108(11) Uani 1 1 d . . . . .
H61E H 0.033636 0.479412 0.238772 0.162 Uiso 1 1 calc R U . . .
H61F H 0.126057 0.472769 0.240934 0.162 Uiso 1 1 calc R U . . .
H61G H 0.070858 0.417700 0.249861 0.162 Uiso 1 1 calc R U . . .
C613 C 0.1749(12) 0.4188(9) 0.3428(4) 0.059(5) Uani 1 1 d . U . . .
H61H H 0.212837 0.408115 0.355839 0.071 Uiso 1 1 calc R U . . .
H61I H 0.188810 0.395094 0.327768 0.071 Uiso 1 1 calc R U . . .
C614 C 0.0956(13) 0.3994(9) 0.3511(5) 0.072(5) Uani 1 1 d . U . . .
H61J H 0.056649 0.414382 0.339010 0.086 Uiso 1 1 calc R U . . .
H61K H 0.084120 0.418950 0.367227 0.086 Uiso 1 1 calc R U . . .
C615 C 0.0879(13) 0.3302(11) 0.3536(6) 0.078(6) Uani 1 1 d D U . . .
H61L H 0.103629 0.312298 0.337567 0.093 Uiso 1 1 calc R U . . .
H61M H 0.127482 0.317136 0.365857 0.093 Uiso 1 1 calc R U . . .
C616 C 0.0146(16) 0.2996(15) 0.3607(7) 0.111(8) Uani 1 1 d D U . . .
H61N H 0.022595 0.254876 0.361294 0.167 Uiso 1 1 calc R U . . .
H61O H -0.001730 0.314208 0.377095 0.167 Uiso 1 1 calc R U . . .
H61P H -0.025786 0.309329 0.348565 0.167 Uiso 1 1 calc R U . . .
N101 N 0.7452(10) 0.0158(6) 0.6042(3) 0.053(5) Uani 1 1 d . . . . .
N201 N 0.3950(12) 0.2622(11) 0.4788(4) 0.073(6) Uani 1 1 d . . . . .
N301 N 0.2216(10) 0.2710(8) 0.7215(3) 0.050(4) Uani 1 1 d . . . . .
N401 N 0.7267(9) 0.4912(8) 0.5965(4) 0.061(5) Uani 1 1 d . . . . .
N501 N 0.7074(13) 0.0094(8) 0.3690(4) 0.075(6) Uani 1 1 d . . . . .
N601 N 0.1817(10) 0.4836(8) 0.3373(3) 0.051(4) Uani 1 1 d . . . . .
F1 F 0.4079(5) 0.2553(3) 0.62359(17) 0.027(2) Uani 1 1 d . . . . .
F2 F 0.5248(5) 0.2490(4) 0.58818(17) 0.029(2) Uani 1 1 d . . . . .
F51 F 0.4556(5) 0.1966(4) 0.33531(16) 0.030(2) Uani 1 1 d . . . . .
F52 F 0.4363(5) 0.3008(4) 0.36503(16) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.505(2) 0.0932(18) 0.7076(6) 0.118(13) Uani 1 1 d . . . . .
C2 C 0.471(3) 0.0447(17) 0.6879(7) 0.19(3) Uani 1 1 d . . . . .
H1 H 0.414351 0.048433 0.687086 0.288 Uiso 1 1 calc R U . . .
H2 H 0.493353 0.053356 0.671571 0.288 Uiso 1 1 calc R U . . .
H3 H 0.485084 0.002795 0.692969 0.288 Uiso 1 1 calc R U . . .
C3 C 0.4553(17) 0.0947(12) 0.7323(6) 0.091(9) Uani 1 1 d . . . . .
H4 H 0.400071 0.089391 0.728287 0.137 Uiso 1 1 calc R U . . .
H6 H 0.472194 0.061182 0.743178 0.137 Uiso 1 1 calc R U . . .
H5 H 0.462948 0.134310 0.740588 0.137 Uiso 1 1 calc R U . . .
C4 C 0.587(2) 0.101(3) 0.7139(9) 0.23(3) Uani 1 1 d . . . . .
H7 H 0.605868 0.064118 0.722375 0.339 Uiso 1 1 calc R U . . .
H8 H 0.616970 0.107430 0.698671 0.339 Uiso 1 1 calc R U . . .
H9 H 0.592988 0.136954 0.724706 0.339 Uiso 1 1 calc R U . . .
C51 C 0.635(3) 0.286(3) 0.2460(9) 0.153(10) Uani 1 1 d . U . . .
C52 C 0.612(3) 0.351(2) 0.2409(8) 0.157(11) Uani 1 1 d . U . . .
H52 H 0.653764 0.371903 0.231681 0.235 Uiso 1 1 calc R U . . .
H51 H 0.564238 0.351855 0.231063 0.235 Uiso 1 1 calc R U . . .
H53 H 0.603352 0.372916 0.256560 0.235 Uiso 1 1 calc R U . . .
C53 C 0.711(3) 0.270(2) 0.2611(8) 0.164(11) Uani 1 1 d . U . . .
H56 H 0.755933 0.290693 0.253360 0.246 Uiso 1 1 calc R U . . .
H54 H 0.705620 0.285159 0.278163 0.246 Uiso 1 1 calc R U . . .
H55 H 0.719762 0.225634 0.261262 0.246 Uiso 1 1 calc R U . . .
C54 C 0.643(2) 0.256(2) 0.2206(7) 0.149(11) Uani 1 1 d . U . . .
H58 H 0.683418 0.278148 0.211176 0.223 Uiso 1 1 calc R U . . .
H59 H 0.658100 0.212925 0.222425 0.223 Uiso 1 1 calc R U . . .
H57 H 0.593570 0.259035 0.211816 0.223 Uiso 1 1 calc R U . . .
O1 O 0.4737(10) 0.1477(8) 0.6948(3) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.5058(11) 0.2069(9) 0.7021(3) 0.081(5) Uani 1 1 d . . . . .
O3 O 0.6140(8) 0.1785(6) 0.6648(2) 0.047(3) Uani 1 1 d . . . . .
O4 O 0.4688(6) 0.1540(4) 0.6443(2) 0.024(2) Uani 1 1 d . . . . .
O5 O 0.5165(6) 0.2794(5) 0.6581(2) 0.034(3) Uani 1 1 d . . . . .
O6 O 0.3229(6) 0.1195(5) 0.6581(2) 0.035(3) Uani 1 1 d . . . . .
O7 O 0.3782(6) 0.2319(5) 0.6681(2) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.4075(7) 0.3512(6) 0.6821(2) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.2686(7) 0.2156(5) 0.6324(2) 0.038(3) Uani 1 1 d . . . . .
O10 O 0.3139(7) 0.3308(5) 0.6441(2) 0.038(3) Uani 1 1 d . . . . .
O11 O 0.2056(7) 0.3103(5) 0.6100(3) 0.044(3) Uani 1 1 d . . . . .
O12 O 0.3756(6) 0.1415(4) 0.6105(2) 0.028(2) Uani 1 1 d . . . . .
O13 O 0.4596(6) 0.3652(5) 0.6341(2) 0.029(3) Uani 1 1 d . . . . .
O14 O 0.3113(7) 0.2402(5) 0.5858(2) 0.040(3) Uani 1 1 d . . . . .
O15 O 0.3527(6) 0.3449(4) 0.5960(2) 0.034(3) Uani 1 1 d . . . . .
O16 O 0.3121(7) 0.1251(4) 0.5643(2) 0.036(3) Uani 1 1 d . . . . .
O17 O 0.4414(7) 0.4519(5) 0.5981(3) 0.041(3) Uani 1 1 d . . . . .
O18 O 0.4998(7) 0.0517(5) 0.6155(2) 0.037(3) Uani 1 1 d . . . . .
O19 O 0.6186(7) 0.3757(6) 0.6486(2) 0.040(3) Uani 1 1 d . . . . .
O20 O 0.3174(7) 0.3261(5) 0.5453(2) 0.038(3) Uani 1 1 d . . . . .
O21 O 0.4136(7) 0.2269(5) 0.5550(2) 0.035(3) Uani 1 1 d . . . . .
O22 O 0.4592(6) 0.3469(4) 0.5672(2) 0.030(3) Uani 1 1 d . . . . .
O23 O 0.4758(6) 0.1392(4) 0.5771(2) 0.028(3) Uani 1 1 d . U . . .
O24 O 0.5570(6) 0.3612(5) 0.6006(2) 0.031(3) Uani 1 1 d . . . . .
O25 O 0.5877(5) 0.1509(4) 0.6110(2) 0.024(2) Uani 1 1 d . U . . .
O26 O 0.6293(6) 0.2704(5) 0.6238(2) 0.034(3) Uani 1 1 d . . . . .
O27 O 0.5204(7) 0.1540(5) 0.5291(2) 0.035(3) Uani 1 1 d . . . . .
O28 O 0.5547(8) 0.2713(5) 0.5422(2) 0.038(3) Uani 1 1 d . . . . .
O29 O 0.6041(7) 0.3848(5) 0.5522(2) 0.038(3) Uani 1 1 d . . . . .
O30 O 0.6183(7) 0.1769(5) 0.5663(2) 0.039(3) Uani 1 1 d . . . . .
O31 O 0.6616(6) 0.2887(5) 0.5777(2) 0.036(3) Uani 1 1 d . . . . .
O32 O 0.7337(6) 0.1958(5) 0.5993(2) 0.039(3) Uani 1 1 d . . . . .
O51 O 0.5743(8) 0.2519(7) 0.2600(3) 0.055(4) Uani 1 1 d . . . . .
O52 O 0.4938(10) 0.2611(6) 0.2527(3) 0.063(4) Uani 1 1 d . . . . .
O53 O 0.5083(8) 0.3537(6) 0.2868(3) 0.051(4) Uani 1 1 d . . . . .
O54 O 0.4018(7) 0.2637(5) 0.2970(2) 0.039(3) Uani 1 1 d . . . . .
O55 O 0.5676(7) 0.2588(5) 0.3111(2) 0.041(3) Uani 1 1 d . . . . .
O56 O 0.3372(9) 0.1560(6) 0.2783(2) 0.056(4) Uani 1 1 d . . . . .
O57 O 0.4905(8) 0.1651(6) 0.2919(2) 0.048(3) Uani 1 1 d . . . . .
O58 O 0.6395(8) 0.1445(5) 0.3034(2) 0.045(3) Uani 1 1 d . . . . .
O59 O 0.3810(7) 0.1021(5) 0.3199(2) 0.040(3) Uani 1 1 d . . . . .
O60 O 0.5343(8) 0.0983(5) 0.3330(2) 0.041(3) Uani 1 1 d . . . . .
O61 O 0.4278(8) 0.0336(6) 0.3580(3) 0.058(4) Uani 1 1 d . . . . .
O68 O 0.2601(7) 0.3251(5) 0.3025(2) 0.039(3) Uani 1 1 d . . . . .
O69 O 0.6867(6) 0.3134(5) 0.3391(2) 0.040(3) Uani 1 1 d . . . . .
O70 O 0.3821(8) 0.1385(6) 0.4170(2) 0.045(3) Uani 1 1 d . . . . .
O71 O 0.3870(6) 0.3644(4) 0.3256(2) 0.028(2) Uani 1 1 d . . . . .
O72 O 0.5460(6) 0.3592(5) 0.3387(2) 0.030(3) Uani 1 1 d . . . . .
O73 O 0.2878(6) 0.2983(5) 0.35260(19) 0.026(2) Uani 1 1 d . . . . .
O74 O 0.5832(6) 0.2879(5) 0.3772(2) 0.032(3) Uani 1 1 d . . . . .
O75 O 0.3280(7) 0.2363(5) 0.3893(2) 0.038(3) Uani 1 1 d . . . . .
O76 O 0.4855(7) 0.2307(5) 0.4024(2) 0.033(3) Uani 1 1 d . . . . .
O77 O 0.2507(7) 0.3470(5) 0.3983(2) 0.037(3) Uani 1 1 d . . . . .
O78 O 0.4012(6) 0.3338(5) 0.4095(2) 0.034(3) Uani 1 1 d . . . . .
O79 O 0.5519(7) 0.3354(6) 0.4239(2) 0.046(3) Uani 1 1 d . . . . .
O80 O 0.3595(7) 0.4003(5) 0.3697(2) 0.032(3) Uani 1 1 d . . . . .
O81 O 0.5066(6) 0.3946(5) 0.3830(2) 0.034(3) Uani 1 1 d . . . . .
O82 O 0.4626(7) 0.4661(5) 0.3450(2) 0.041(3) Uani 1 1 d . . . . .
62 O 0.3111(9) 0.2099(7) 0.3233(3) 0.066(4) Uani 1 1 d . . . . .
63 O 0.6029(9) 0.2006(7) 0.3483(3) 0.059(4) Uani 1 1 d . . . . .
64 O 0.3505(8) 0.1446(7) 0.3658(3) 0.062(4) Uani 1 1 d . . . . .
65 O 0.4920(8) 0.1388(6) 0.3773(3) 0.055(4) Uani 1 1 d . . . . .
66 O 0.2028(8) 0.1885(7) 0.3612(3) 0.065(4) Uani 1 1 d . . . . .
67 O 0.6362(9) 0.1740(8) 0.3975(3) 0.073(5) Uani 1 1 d . . . . .
V1 V 0.52226(19) 0.20008(14) 0.66792(6) 0.0385(7) Uani 1 1 d . . . . .
V2 V 0.35699(16) 0.17726(12) 0.64386(5) 0.0282(6) Uani 1 1 d . . . . .
V3 V 0.40505(17) 0.31122(12) 0.65719(6) 0.0324(7) Uani 1 1 d . . . . .
V4 V 0.28774(16) 0.28643(12) 0.61600(6) 0.0323(7) Uani 1 1 d . . . . .
V5 V 0.49403(16) 0.12484(11) 0.61198(6) 0.0264(6) Uani 1 1 d . . . . .
V6 V 0.56939(16) 0.32801(12) 0.63282(5) 0.0292(6) Uani 1 1 d . . . . .
V7 V 0.37052(16) 0.16997(11) 0.57898(5) 0.0268(6) Uani 1 1 d . . . . .
V8 V 0.45077(15) 0.38036(11) 0.60096(6) 0.0270(6) Uani 1 1 d . . . . .
V9 V 0.37146(16) 0.29902(11) 0.56655(6) 0.0295(6) Uani 1 1 d . . . . .
V10 V 0.64688(15) 0.21814(12) 0.59487(6) 0.0302(7) Uani 1 1 d . . . . .
V11 V 0.52677(17) 0.19402(12) 0.55376(5) 0.0306(7) Uani 1 1 d . . . . .
V12 V 0.57346(15) 0.32617(12) 0.56635(5) 0.0274(6) Uani 1 1 d . . . . .
V51 V 0.5008(2) 0.28264(14) 0.28615(6) 0.0433(8) Uani 1 1 d . . . . .
V52 V 0.3878(2) 0.17226(14) 0.30247(6) 0.0402(8) Uani 1 1 d . . . . .
V53 V 0.5627(2) 0.16735(13) 0.31665(6) 0.0382(7) Uani 1 1 d . . . . .
V54 V 0.4409(2) 0.10078(13) 0.34792(6) 0.0404(8) Uani 1 1 d . . . . .
V55 V 0.33051(17) 0.30322(13) 0.31949(5) 0.0318(7) Uani 1 1 d . . . . .
V56 V 0.59784(17) 0.29374(13) 0.34197(6) 0.0332(7) Uani 1 1 d . . . . .
V57 V 0.28941(17) 0.21099(13) 0.35676(6) 0.0342(7) Uani 1 1 d . . . . .
V58 V 0.56678(18) 0.20143(13) 0.38018(6) 0.0347(7) Uani 1 1 d . . . . .
V59 V 0.40588(19) 0.17916(14) 0.39349(6) 0.0391(7) Uani 1 1 d . . . . .
V60 V 0.45055(17) 0.39634(13) 0.35300(6) 0.0331(7) Uani 1 1 d . . . . .
V61 V 0.32978(17) 0.32956(13) 0.38492(5) 0.0326(7) Uani 1 1 d . . . . .
V62 V 0.50207(17) 0.32373(13) 0.39883(5) 0.0329(7) 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
N101 C101 C102 115.8(14) . . ?
N101 C101 H10A 108.3 . . ?
C102 C101 H10A 108.3 . . ?
N101 C101 H10B 108.3 . . ?
C102 C101 H10B 108.3 . . ?
H10A C101 H10B 107.4 . . ?
C103 C102 C101 112.4(17) . . ?
C103 C102 H10C 109.1 . . ?
C101 C102 H10C 109.1 . . ?
C103 C102 H10D 109.1 . . ?
C101 C102 H10D 109.1 . . ?
H10C C102 H10D 107.9 . . ?
C102 C103 C104 102.2(19) . . ?
C102 C103 H10E 111.3 . . ?
C104 C103 H10E 111.3 . . ?
C102 C103 H10F 111.3 . . ?
C104 C103 H10F 111.3 . . ?
H10E C103 H10F 109.2 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 N101 112.6(15) . . ?
C106 C105 H10J 109.1 . . ?
N101 C105 H10J 109.1 . . ?
C106 C105 H10K 109.1 . . ?
N101 C105 H10K 109.1 . . ?
H10J C105 H10K 107.8 . . ?
C107 C106 C105 111.8(18) . . ?
C107 C106 H10L 109.3 . . ?
C105 C106 H10L 109.3 . . ?
C107 C106 H10M 109.3 . . ?
C105 C106 H10M 109.3 . . ?
H10L C106 H10M 107.9 . . ?
C108 C107 C106 112(2) . . ?
C108 C107 H10N 109.1 . . ?
C106 C107 H10N 109.1 . . ?
C108 C107 H10O 109.1 . . ?
C106 C107 H10O 109.1 . . ?
H10N C107 H10O 107.8 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
N101 C109 C110 114.4(16) . . ?
N101 C109 H10S 108.7 . . ?
C110 C109 H10S 108.7 . . ?
N101 C109 H10T 108.7 . . ?
C110 C109 H10T 108.7 . . ?
H10S C109 H10T 107.6 . . ?
C111 C110 C109 110.8(18) . . ?
C111 C110 H11A 109.5 . . ?
C109 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
C110 C111 C112 120(2) . . ?
C110 C111 H11C 107.3 . . ?
C112 C111 H11C 107.3 . . ?
C110 C111 H11D 107.3 . . ?
C112 C111 H11D 107.3 . . ?
H11C C111 H11D 106.9 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C114 C113 N101 112.8(14) . . ?
C114 C113 H11H 109.0 . . ?
N101 C113 H11H 109.0 . . ?
C114 C113 H11I 109.0 . . ?
N101 C113 H11I 109.0 . . ?
H11H C113 H11I 107.8 . . ?
C113 C114 C115 109.1(18) . . ?
C113 C114 H11J 109.9 . . ?
C115 C114 H11J 109.9 . . ?
C113 C114 H11K 109.9 . . ?
C115 C114 H11K 109.9 . . ?
H11J C114 H11K 108.3 . . ?
C116 C115 C114 116(2) . . ?
C116 C115 H11L 108.3 . . ?
C114 C115 H11L 108.3 . . ?
C116 C115 H11M 108.3 . . ?
C114 C115 H11M 108.3 . . ?
H11L C115 H11M 107.4 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
N201 C201 C202 116(2) . . ?
N201 C201 H20A 108.4 . . ?
C202 C201 H20A 108.4 . . ?
N201 C201 H20B 108.4 . . ?
C202 C201 H20B 108.4 . . ?
H20A C201 H20B 107.4 . . ?
C201 C202 C203 110(2) . . ?
C201 C202 H20C 109.7 . . ?
C203 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
C203 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
C204 C203 C202 112(2) . . ?
C204 C203 H20E 109.2 . . ?
C202 C203 H20E 109.2 . . ?
C204 C203 H20F 109.2 . . ?
C202 C203 H20F 109.2 . . ?
H20E C203 H20F 107.9 . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
H20G C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C206 C205 N201 117.8(19) . . ?
C206 C205 H20J 107.8 . . ?
N201 C205 H20J 107.8 . . ?
C206 C205 H20K 107.8 . . ?
N201 C205 H20K 107.8 . . ?
H20J C205 H20K 107.2 . . ?
C205 C206 C207 119(2) . . ?
C205 C206 H20L 107.6 . . ?
C207 C206 H20L 107.6 . . ?
C205 C206 H20M 107.6 . . ?
C207 C206 H20M 107.6 . . ?
H20L C206 H20M 107.0 . . ?
C208 C207 C206 119(3) . . ?
C208 C207 H20N 107.6 . . ?
C206 C207 H20N 107.6 . . ?
C208 C207 H20O 107.6 . . ?
C206 C207 H20O 107.6 . . ?
H20N C207 H20O 107.1 . . ?
C207 C208 H20P 109.5 . . ?
C207 C208 H20Q 109.5 . . ?
H20P C208 H20Q 109.5 . . ?
C207 C208 H20R 109.5 . . ?
H20P C208 H20R 109.5 . . ?
H20Q C208 H20R 109.5 . . ?
C210 C209 N201 116(2) . . ?
C210 C209 H20S 108.4 . . ?
N201 C209 H20S 108.4 . . ?
C210 C209 H20T 108.3 . . ?
N201 C209 H20T 108.3 . . ?
H20S C209 H20T 107.4 . . ?
C211 C210 C209 108(2) . . ?
C211 C210 H21A 110.0 . . ?
C209 C210 H21A 110.0 . . ?
C211 C210 H21B 110.0 . . ?
C209 C210 H21B 110.0 . . ?
H21A C210 H21B 108.4 . . ?
C212 C211 C210 116(3) . . ?
C212 C211 H21C 108.3 . . ?
C210 C211 H21C 108.3 . . ?
C212 C211 H21D 108.3 . . ?
C210 C211 H21D 108.3 . . ?
H21C C211 H21D 107.4 . . ?
C211 C212 H21E 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
C211 C212 H21G 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
N201 C213 C214 116.1(18) . . ?
N201 C213 H21H 108.3 . . ?
C214 C213 H21H 108.3 . . ?
N201 C213 H21I 108.3 . . ?
C214 C213 H21I 108.3 . . ?
H21H C213 H21I 107.4 . . ?
C215 C214 C213 111(2) . . ?
C215 C214 H21J 109.4 . . ?
C213 C214 H21J 109.4 . . ?
C215 C214 H21K 109.4 . . ?
C213 C214 H21K 109.4 . . ?
H21J C214 H21K 108.0 . . ?
C214 C215 C216 119(3) . . ?
C214 C215 H21L 107.5 . . ?
C216 C215 H21L 107.5 . . ?
C214 C215 H21M 107.5 . . ?
C216 C215 H21M 107.5 . . ?
H21L C215 H21M 107.0 . . ?
C215 C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C215 C216 H21P 109.5 . . ?
H21N C216 H21P 109.5 . . ?
H21O C216 H21P 109.5 . . ?
N301 C301 C302 121(2) . . ?
N301 C301 H30A 107.2 . . ?
C302 C301 H30A 107.2 . . ?
N301 C301 H30B 107.2 . . ?
C302 C301 H30B 107.2 . . ?
H30A C301 H30B 106.8 . . ?
C303 C302 C301 114(2) . . ?
C303 C302 H30C 108.9 . . ?
C301 C302 H30C 108.9 . . ?
C303 C302 H30D 108.9 . . ?
C301 C302 H30D 108.9 . . ?
H30C C302 H30D 107.7 . . ?
C304 C303 C302 116(2) . . ?
C304 C303 H30E 108.3 . . ?
C302 C303 H30E 108.3 . . ?
C304 C303 H30F 108.3 . . ?
C302 C303 H30F 108.3 . . ?
H30E C303 H30F 107.4 . . ?
C303 C304 H30G 109.5 . . ?
C303 C304 H30H 109.5 . . ?
H30G C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
N301 C305 C306 117.6(18) . . ?
N301 C305 H30J 107.9 . . ?
C306 C305 H30J 107.9 . . ?
N301 C305 H30K 107.9 . . ?
C306 C305 H30K 107.9 . . ?
H30J C305 H30K 107.2 . . ?
C307 C306 C305 113(2) . . ?
C307 C306 H30L 109.0 . . ?
C305 C306 H30L 109.0 . . ?
C307 C306 H30M 109.0 . . ?
C305 C306 H30M 109.0 . . ?
H30L C306 H30M 107.8 . . ?
C306 C307 C308 100(3) . . ?
C306 C307 H30N 111.9 . . ?
C308 C307 H30N 111.9 . . ?
C306 C307 H30O 111.9 . . ?
C308 C307 H30O 111.9 . . ?
H30N C307 H30O 109.6 . . ?
C307 C308 H30P 109.5 . . ?
C307 C308 H30Q 109.5 . . ?
H30P C308 H30Q 109.5 . . ?
C307 C308 H30R 109.5 . . ?
H30P C308 H30R 109.5 . . ?
H30Q C308 H30R 109.5 . . ?
N301 C309 C310 121(2) . . ?
N301 C309 H30S 107.2 . . ?
C310 C309 H30S 107.2 . . ?
N301 C309 H30T 107.2 . . ?
C310 C309 H30T 107.2 . . ?
H30S C309 H30T 106.8 . . ?
C311 C310 C309 117(2) . . ?
C311 C310 H31A 108.1 . . ?
C309 C310 H31A 108.1 . . ?
C311 C310 H31B 108.1 . . ?
C309 C310 H31B 108.1 . . ?
H31A C310 H31B 107.3 . . ?
C310 C311 C312 115(2) . . ?
C310 C311 H31C 108.4 . . ?
C312 C311 H31C 108.4 . . ?
C310 C311 H31D 108.4 . . ?
C312 C311 H31D 108.4 . . ?
H31C C311 H31D 107.5 . . ?
C311 C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C312 H31G 109.5 . . ?
H31E C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
C314 C313 N301 116.4(18) . . ?
C314 C313 H31H 108.2 . . ?
N301 C313 H31H 108.2 . . ?
C314 C313 H31I 108.2 . . ?
N301 C313 H31I 108.2 . . ?
H31H C313 H31I 107.3 . . ?
C313 C314 C315 109(2) . . ?
C313 C314 H31J 109.8 . . ?
C315 C314 H31J 109.8 . . ?
C313 C314 H31K 109.8 . . ?
C315 C314 H31K 109.8 . . ?
H31J C314 H31K 108.2 . . ?
C316 C315 C314 112(2) . . ?
C316 C315 H31L 109.2 . . ?
C314 C315 H31L 109.2 . . ?
C316 C315 H31M 109.2 . . ?
C314 C315 H31M 109.2 . . ?
H31L C315 H31M 107.9 . . ?
C315 C316 H31N 109.5 . . ?
C315 C316 H31O 109.5 . . ?
H31N C316 H31O 109.5 . . ?
C315 C316 H31P 109.5 . . ?
H31N C316 H31P 109.5 . . ?
H31O C316 H31P 109.5 . . ?
N401 C401 C402 112.8(18) . . ?
N401 C401 H40A 109.0 . . ?
C402 C401 H40A 109.0 . . ?
N401 C401 H40B 109.0 . . ?
C402 C401 H40B 109.0 . . ?
H40A C401 H40B 107.8 . . ?
C403 C402 C401 107.4(19) . . ?
C403 C402 H40C 110.2 . . ?
C401 C402 H40C 110.2 . . ?
C403 C402 H40D 110.2 . . ?
C401 C402 H40D 110.2 . . ?
H40C C402 H40D 108.5 . . ?
C402 C403 C404 105(2) . . ?
C402 C403 H40E 110.8 . . ?
C404 C403 H40E 110.8 . . ?
C402 C403 H40F 110.8 . . ?
C404 C403 H40F 110.8 . . ?
H40E C403 H40F 108.9 . . ?
C403 C404 H40G 109.5 . . ?
C403 C404 H40H 109.5 . . ?
H40G C404 H40H 109.5 . . ?
C403 C404 H40I 109.5 . . ?
H40G C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C406 C405 N401 113.6(17) . . ?
C406 C405 H40J 108.8 . . ?
N401 C405 H40J 108.8 . . ?
C406 C405 H40K 108.8 . . ?
N401 C405 H40K 108.8 . . ?
H40J C405 H40K 107.7 . . ?
C405 C406 C407 111(2) . . ?
C405 C406 H40L 109.4 . . ?
C407 C406 H40L 109.4 . . ?
C405 C406 H40M 109.4 . . ?
C407 C406 H40M 109.4 . . ?
H40L C406 H40M 108.0 . . ?
C408 C407 C406 112(2) . . ?
C408 C407 H40N 109.2 . . ?
C406 C407 H40N 109.2 . . ?
C408 C407 H40O 109.2 . . ?
C406 C407 H40O 109.2 . . ?
H40N C407 H40O 107.9 . . ?
C407 C408 H40P 109.5 . . ?
C407 C408 H40Q 109.5 . . ?
H40P C408 H40Q 109.5 . . ?
C407 C408 H40R 109.5 . . ?
H40P C408 H40R 109.5 . . ?
H40Q C408 H40R 109.5 . . ?
N401 C409 C410 117.4(15) . . ?
N401 C409 H40S 108.0 . . ?
C410 C409 H40S 108.0 . . ?
N401 C409 H40T 108.0 . . ?
C410 C409 H40T 108.0 . . ?
H40S C409 H40T 107.2 . . ?
C411 C410 C409 118.9(19) . . ?
C411 C410 H41A 107.6 . . ?
C409 C410 H41A 107.6 . . ?
C411 C410 H41B 107.6 . . ?
C409 C410 H41B 107.6 . . ?
H41A C410 H41B 107.0 . . ?
C410 C411 C412 114(2) . . ?
C410 C411 H41C 108.9 . . ?
C412 C411 H41C 108.9 . . ?
C410 C411 H41D 108.9 . . ?
C412 C411 H41D 108.9 . . ?
H41C C411 H41D 107.7 . . ?
C411 C412 H41E 109.5 . . ?
C411 C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C411 C412 H41G 109.5 . . ?
H41E C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
C414 C413 N401 115.9(17) . . ?
C414 C413 H41H 108.3 . . ?
N401 C413 H41H 108.3 . . ?
C414 C413 H41I 108.3 . . ?
N401 C413 H41I 108.3 . . ?
H41H C413 H41I 107.4 . . ?
C415 C414 C413 111.8(19) . . ?
C415 C414 H41J 109.3 . . ?
C413 C414 H41J 109.3 . . ?
C415 C414 H41K 109.3 . . ?
C413 C414 H41K 109.3 . . ?
H41J C414 H41K 107.9 . . ?
C414 C415 C416 116(3) . . ?
C414 C415 H41L 108.4 . . ?
C416 C415 H41L 108.4 . . ?
C414 C415 H41M 108.4 . . ?
C416 C415 H41M 108.4 . . ?
H41L C415 H41M 107.4 . . ?
C415 C416 H41N 109.5 . . ?
C415 C416 H41O 109.5 . . ?
H41N C416 H41O 109.5 . . ?
C415 C416 H41P 109.5 . . ?
H41N C416 H41P 109.5 . . ?
H41O C416 H41P 109.5 . . ?
N501 C501 C502 114.9(19) . . ?
N501 C501 H50A 108.5 . . ?
C502 C501 H50A 108.5 . . ?
N501 C501 H50B 108.5 . . ?
C502 C501 H50B 108.5 . . ?
H50A C501 H50B 107.5 . . ?
C503 C502 C501 111(2) . . ?
C503 C502 H50C 109.5 . . ?
C501 C502 H50C 109.5 . . ?
C503 C502 H50D 109.5 . . ?
C501 C502 H50D 109.5 . . ?
H50C C502 H50D 108.1 . . ?
C502 C503 C504 112(2) . . ?
C502 C503 H50E 109.3 . . ?
C504 C503 H50E 109.3 . . ?
C502 C503 H50F 109.3 . . ?
C504 C503 H50F 109.3 . . ?
H50E C503 H50F 107.9 . . ?
C503 C504 H50G 109.5 . . ?
C503 C504 H50H 109.5 . . ?
H50G C504 H50H 109.5 . . ?
C503 C504 H50I 109.5 . . ?
H50G C504 H50I 109.5 . . ?
H50H C504 H50I 109.5 . . ?
N501 C505 C506 114(2) . . ?
N501 C505 H50J 108.8 . . ?
C506 C505 H50J 108.8 . . ?
N501 C505 H50K 108.8 . . ?
C506 C505 H50K 108.8 . . ?
H50J C505 H50K 107.7 . . ?
C507 C506 C505 107(3) . . ?
C507 C506 H50L 110.3 . . ?
C505 C506 H50L 110.3 . . ?
C507 C506 H50M 110.3 . . ?
C505 C506 H50M 110.3 . . ?
H50L C506 H50M 108.5 . . ?
C506 C507 C508 120(3) . . ?
C506 C507 H50N 107.2 . . ?
C508 C507 H50N 107.2 . . ?
C506 C507 H50O 107.2 . . ?
C508 C507 H50O 107.2 . . ?
H50N C507 H50O 106.9 . . ?
C507 C508 H50P 109.5 . . ?
C507 C508 H50Q 109.5 . . ?
H50P C508 H50Q 109.5 . . ?
C507 C508 H50R 109.5 . . ?
H50P C508 H50R 109.5 . . ?
H50Q C508 H50R 109.5 . . ?
C510 C509 N501 117(2) . . ?
C510 C509 H50S 107.9 . . ?
N501 C509 H50S 107.9 . . ?
C510 C509 H50T 107.9 . . ?
N501 C509 H50T 107.9 . . ?
H50S C509 H50T 107.2 . . ?
C509 C510 C511 115(3) . . ?
C509 C510 H51A 108.6 . . ?
C511 C510 H51A 108.5 . . ?
C509 C510 H51B 108.5 . . ?
C511 C510 H51B 108.5 . . ?
H51A C510 H51B 107.5 . . ?
C512 C511 C510 122(3) . . ?
C512 C511 H51C 106.7 . . ?
C510 C511 H51C 106.7 . . ?
C512 C511 H51D 106.7 . . ?
C510 C511 H51D 106.7 . . ?
H51C C511 H51D 106.6 . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C511 C512 H51G 109.5 . . ?
H51E C512 H51G 109.5 . . ?
H51F C512 H51G 109.5 . . ?
C514 C513 N501 116(3) . . ?
C514 C513 H51H 108.3 . . ?
N501 C513 H51H 108.3 . . ?
C514 C513 H51I 108.3 . . ?
N501 C513 H51I 108.3 . . ?
H51H C513 H51I 107.4 . . ?
C513 C514 C515 105(3) . . ?
C513 C514 H51J 110.7 . . ?
C515 C514 H51J 110.7 . . ?
C513 C514 H51K 110.7 . . ?
C515 C514 H51K 110.7 . . ?
H51J C514 H51K 108.8 . . ?
C514 C515 C516 116(4) . . ?
C514 C515 H51L 108.2 . . ?
C516 C515 H51L 108.2 . . ?
C514 C515 H51M 108.2 . . ?
C516 C515 H51M 108.2 . . ?
H51L C515 H51M 107.4 . . ?
C515 C516 H51N 109.5 . . ?
C515 C516 H51O 109.5 . . ?
H51N C516 H51O 109.5 . . ?
C515 C516 H51P 109.5 . . ?
H51N C516 H51P 109.5 . . ?
H51O C516 H51P 109.5 . . ?
C602 C601 N601 110.2(16) . . ?
C602 C601 H60A 109.6 . . ?
N601 C601 H60A 109.6 . . ?
C602 C601 H60B 109.6 . . ?
N601 C601 H60B 109.6 . . ?
H60A C601 H60B 108.1 . . ?
C603 C602 C601 109(2) . . ?
C603 C602 H60C 109.9 . . ?
C601 C602 H60C 109.9 . . ?
C603 C602 H60D 109.9 . . ?
C601 C602 H60D 109.9 . . ?
H60C C602 H60D 108.3 . . ?
C604 C603 C602 110(3) . . ?
C604 C603 H60E 109.6 . . ?
C602 C603 H60E 109.6 . . ?
C604 C603 H60F 109.6 . . ?
C602 C603 H60F 109.6 . . ?
H60E C603 H60F 108.1 . . ?
C603 C604 H60G 109.5 . . ?
C603 C604 H60H 109.5 . . ?
H60G C604 H60H 109.5 . . ?
C603 C604 H60I 109.5 . . ?
H60G C604 H60I 109.5 . . ?
H60H C604 H60I 109.5 . . ?
N601 C605 C606 114.1(16) . . ?
N601 C605 H60J 108.7 . . ?
C606 C605 H60J 108.7 . . ?
N601 C605 H60K 108.7 . . ?
C606 C605 H60K 108.7 . . ?
H60J C605 H60K 107.6 . . ?
C605 C606 C607 108.8(16) . . ?
C605 C606 H60L 109.9 . . ?
C607 C606 H60L 109.9 . . ?
C605 C606 H60M 109.9 . . ?
C607 C606 H60M 109.9 . . ?
H60L C606 H60M 108.3 . . ?
C608 C607 C606 109(2) . . ?
C608 C607 H60N 109.9 . . ?
C606 C607 H60N 109.9 . . ?
C608 C607 H60O 109.9 . . ?
C606 C607 H60O 109.9 . . ?
H60N C607 H60O 108.3 . . ?
C607 C608 H60P 109.5 . . ?
C607 C608 H60Q 109.5 . . ?
H60P C608 H60Q 109.5 . . ?
C607 C608 H60R 109.5 . . ?
H60P C608 H60R 109.5 . . ?
H60Q C608 H60R 109.5 . . ?
C610 C609 N601 112.1(14) . . ?
C610 C609 H60S 109.2 . . ?
N601 C609 H60S 109.2 . . ?
C610 C609 H60T 109.2 . . ?
N601 C609 H60T 109.2 . . ?
H60S C609 H60T 107.9 . . ?
C611 C610 C609 107.0(18) . . ?
C611 C610 H61A 110.3 . . ?
C609 C610 H61A 110.3 . . ?
C611 C610 H61B 110.3 . . ?
C609 C610 H61B 110.3 . . ?
H61A C610 H61B 108.6 . . ?
C610 C611 C612 116(2) . . ?
C610 C611 H61C 108.3 . . ?
C612 C611 H61C 108.3 . . ?
C610 C611 H61D 108.3 . . ?
C612 C611 H61D 108.3 . . ?
H61C C611 H61D 107.4 . . ?
C611 C612 H61E 109.5 . . ?
C611 C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C611 C612 H61G 109.5 . . ?
H61E C612 H61G 109.5 . . ?
H61F C612 H61G 109.5 . . ?
N601 C613 C614 114.3(16) . . ?
N601 C613 H61H 108.7 . . ?
C614 C613 H61H 108.7 . . ?
N601 C613 H61I 108.7 . . ?
C614 C613 H61I 108.7 . . ?
H61H C613 H61I 107.6 . . ?
C613 C614 C615 112.7(18) . . ?
C613 C614 H61J 109.0 . . ?
C615 C614 H61J 109.0 . . ?
C613 C614 H61K 109.0 . . ?
C615 C614 H61K 109.0 . . ?
H61J C614 H61K 107.8 . . ?
C616 C615 C614 123(2) . . ?
C616 C615 H61L 106.6 . . ?
C614 C615 H61L 106.6 . . ?
C616 C615 H61M 106.6 . . ?
C614 C615 H61M 106.6 . . ?
H61L C615 H61M 106.5 . . ?
C615 C616 H61N 109.5 . . ?
C615 C616 H61O 109.5 . . ?
H61N C616 H61O 109.5 . . ?
C615 C616 H61P 109.5 . . ?
H61N C616 H61P 109.5 . . ?
H61O C616 H61P 109.5 . . ?
C109 N101 C113 110.5(17) . . ?
C109 N101 C101 106.2(13) . . ?
C113 N101 C101 111.7(15) . . ?
C109 N101 C105 114.1(16) . . ?
C113 N101 C105 104.0(12) . . ?
C101 N101 C105 110.5(15) . . ?
C201 N201 C205 108(2) . . ?
C201 N201 C209 113(2) . . ?
C205 N201 C209 109.6(19) . . ?
C201 N201 C213 104.2(19) . . ?
C205 N201 C213 114(2) . . ?
C209 N201 C213 108(2) . . ?
C309 N301 C301 110.9(19) . . ?
C309 N301 C305 108.8(17) . . ?
C301 N301 C305 109.3(17) . . ?
C309 N301 C313 109.8(17) . . ?
C301 N301 C313 108.5(16) . . ?
C305 N301 C313 109.4(17) . . ?
C401 N401 C409 111.4(19) . . ?
C401 N401 C413 113.5(19) . . ?
C409 N401 C413 109.1(15) . . ?
C401 N401 C405 102.1(16) . . ?
C409 N401 C405 111.0(16) . . ?
C413 N401 C405 109.7(18) . . ?
C501 N501 C509 113(2) . . ?
C501 N501 C505 104.5(17) . . ?
C509 N501 C505 112(2) . . ?
C501 N501 C513 111(2) . . ?
C509 N501 C513 105(2) . . ?
C505 N501 C513 111(3) . . ?
C613 N601 C605 107.2(15) . . ?
C613 N601 C609 113.2(15) . . ?
C605 N601 C609 107.9(16) . . ?
C613 N601 C601 114.9(17) . . ?
C605 N601 C601 110.4(16) . . ?
C609 N601 C601 103.0(14) . . ?
V3 F1 V2 90.2(4) . . ?
V3 F1 V4 87.9(3) . . ?
V2 F1 V4 87.4(3) . . ?
V11 F2 V12 87.3(3) . . ?
V11 F2 V10 87.7(3) . . ?
V12 F2 V10 87.6(3) . . ?
V52 F51 V53 90.3(4) . . ?
V52 F51 V54 87.8(3) . . ?
V53 F51 V54 88.0(3) . . ?
V60 F52 V62 88.6(3) . . ?
V60 F52 V61 88.3(3) . . ?
V62 F52 V61 87.6(3) . . ?
C4 C1 O1 111(4) . . ?
C4 C1 C3 109(3) . . ?
O1 C1 C3 101(3) . . ?
C4 C1 C2 125(4) . . ?
O1 C1 C2 95(3) . . ?
C3 C1 C2 112(3) . . ?
C1 C2 H1 109.5 . . ?
C1 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
C1 C3 H4 109.5 . . ?
C1 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
C1 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
H6 C3 H5 109.5 . . ?
C1 C4 H7 109.5 . . ?
C1 C4 H8 109.5 . . ?
H7 C4 H8 109.5 . . ?
C1 C4 H9 109.5 . . ?
H7 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
O51 C51 C52 112(4) . . ?
O51 C51 C54 109(4) . . ?
C52 C51 C54 105(4) . . ?
O51 C51 C53 103(4) . . ?
C52 C51 C53 121(5) . . ?
C54 C51 C53 108(4) . . ?
C51 C52 H52 109.5 . . ?
C51 C52 H51 109.5 . . ?
H52 C52 H51 109.5 . . ?
C51 C52 H53 109.5 . . ?
H52 C52 H53 109.5 . . ?
H51 C52 H53 109.5 . . ?
C51 C53 H56 109.5 . . ?
C51 C53 H54 109.5 . . ?
H56 C53 H54 109.5 . . ?
C51 C53 H55 109.5 . . ?
H56 C53 H55 109.5 . . ?
H54 C53 H55 109.5 . . ?
C51 C54 H58 109.5 . . ?
C51 C54 H59 109.5 . . ?
H58 C54 H59 109.5 . . ?
C51 C54 H57 109.5 . . ?
H58 C54 H57 109.5 . . ?
H59 C54 H57 109.5 . . ?
O2 O1 C1 117(2) . . ?
O2 O1 V1 62.7(9) . . ?
C1 O1 V1 129.9(18) . . ?
O1 O2 V1 73.8(10) . . ?
V1 O4 V5 133.9(6) . . ?
V1 O4 V2 110.4(5) . . ?
V5 O4 V2 107.0(5) . . ?
V1 O5 V6 134.1(7) . . ?
V1 O5 V3 112.5(5) . . ?
V6 O5 V3 103.7(5) . . ?
V2 O7 V3 115.0(6) . . ?
V4 O9 V2 113.5(6) . . ?
V3 O10 V4 114.7(6) . . ?
V7 O12 V2 135.3(5) . . ?
V7 O12 V5 98.2(5) . . ?
V2 O12 V5 101.0(5) . . ?
V8 O13 V3 134.1(6) . . ?
V8 O13 V6 96.6(5) . . ?
V3 O13 V6 103.1(5) . . ?
V7 O14 V9 98.0(6) . . ?
V7 O14 V4 133.9(7) . . ?
V9 O14 V4 102.7(5) . . ?
V8 O15 V9 100.5(5) . . ?
V8 O15 V4 133.1(7) . . ?
V9 O15 V4 102.4(5) . . ?
V9 O21 V7 99.4(6) . . ?
V9 O21 V11 132.5(6) . . ?
V7 O21 V11 99.3(5) . . ?
V9 O22 V8 99.6(5) . . ?
V9 O22 V12 132.5(6) . . ?
V8 O22 V12 100.1(5) . . ?
V7 O23 V5 98.9(5) . . ?
V7 O23 V11 104.3(5) . . ?
V5 O23 V11 131.1(6) . . ?
V8 O24 V6 100.6(5) . . ?
V8 O24 V12 103.2(6) . . ?
V6 O24 V12 133.1(5) . . ?
V5 O25 V10 137.8(6) . . ?
V6 O26 V10 138.9(7) . . ?
V12 O28 V11 113.5(6) . . ?
V11 O30 V10 117.2(6) . . ?
V10 O31 V12 115.6(5) . . ?
O52 O51 C51 118(2) . . ?
O52 O51 V51 62.9(8) . . ?
C51 O51 V51 130(2) . . ?
O51 O52 V51 73.3(9) . . ?
V51 O54 V55 133.4(7) . . ?
V51 O54 V52 112.1(6) . . ?
V55 O54 V52 105.6(6) . . ?
V51 O55 V56 134.3(7) . . ?
V51 O55 V53 111.1(6) . . ?
V56 O55 V53 105.8(6) . . ?
V53 O57 V52 114.7(7) . . ?
V52 O59 V54 114.2(6) . . ?
V54 O60 V53 115.8(6) . . ?
V55 O71 V60 138.5(6) . . ?
V56 O72 V60 137.5(6) . . ?
V57 O73 V55 99.1(5) . . ?
V57 O73 V61 103.2(5) . . ?
V55 O73 V61 130.4(5) . . ?
V58 O74 V56 99.6(5) . . ?
V58 O74 V62 103.5(5) . . ?
V56 O74 V62 130.5(6) . . ?
V59 O75 V57 99.7(5) . . ?
V59 O75 V61 132.2(6) . . ?
V57 O75 V61 100.3(5) . . ?
V59 O76 V58 100.2(5) . . ?
V59 O76 V62 132.9(6) . . ?
V58 O76 V62 99.4(5) . . ?
V61 O78 V62 113.8(6) . . ?
V60 O80 V61 115.5(6) . . ?
V62 O81 V60 114.4(6) . . ?
V57 62 V52 136.0(9) . . ?
V57 62 V55 96.8(7) . . ?
V52 62 V55 104.3(7) . . ?
V58 63 V53 134.2(9) . . ?
V58 63 V56 97.6(6) . . ?
V53 63 V56 101.5(6) . . ?
V57 64 V59 100.6(8) . . ?
V57 64 V54 131.5(8) . . ?
V59 64 V54 99.9(6) . . ?
V58 65 V59 99.2(6) . . ?
V58 65 V54 131.8(8) . . ?
V59 65 V54 102.2(7) . . ?
O3 V1 O5 107.0(6) . . ?
O3 V1 O4 104.4(6) . . ?
O5 V1 O4 106.5(5) . . ?
O3 V1 O2 105.5(7) . . ?
O5 V1 O2 101.9(7) . . ?
O4 V1 O2 130.0(7) . . ?
O3 V1 O1 107.9(6) . . ?
O5 V1 O1 136.3(6) . . ?
O4 V1 O1 89.3(6) . . ?
O2 V1 O1 43.5(7) . . ?
O6 V2 O7 103.9(6) . . ?
O6 V2 O9 102.5(5) . . ?
O7 V2 O9 96.6(5) . . ?
O6 V2 O12 101.1(5) . . ?
O7 V2 O12 151.9(5) . . ?
O9 V2 O12 90.2(5) . . ?
O6 V2 O4 98.7(5) . . ?
O7 V2 O4 87.8(5) . . ?
O9 V2 O4 156.6(5) . . ?
O12 V2 O4 75.9(4) . . ?
O6 V2 F1 177.9(5) . . ?
O7 V2 F1 77.1(4) . . ?
O9 V2 F1 79.3(4) . . ?
O12 V2 F1 77.5(4) . . ?
O4 V2 F1 79.4(4) . . ?
O6 V2 V4 135.3(4) . . ?
O7 V2 V4 85.9(4) . . ?
O9 V2 V4 32.9(3) . . ?
O12 V2 V4 85.3(3) . . ?
O4 V2 V4 125.5(3) . . ?
F1 V2 V4 46.5(2) . . ?
O6 V2 V3 136.5(5) . . ?
O7 V2 V3 33.2(4) . . ?
O9 V2 V3 82.8(4) . . ?
O12 V2 V3 122.2(3) . . ?
O4 V2 V3 88.7(3) . . ?
F1 V2 V3 44.7(2) . . ?
V4 V2 V3 59.46(9) . . ?
O8 V3 O10 103.2(6) . . ?
O8 V3 O7 103.8(6) . . ?
O10 V3 O7 97.4(5) . . ?
O8 V3 O13 101.6(6) . . ?
O10 V3 O13 91.5(5) . . ?
O7 V3 O13 150.4(5) . . ?
O8 V3 O5 97.9(6) . . ?
O10 V3 O5 157.4(5) . . ?
O7 V3 O5 85.0(5) . . ?
O13 V3 O5 76.5(4) . . ?
O8 V3 F1 177.0(6) . . ?
O10 V3 F1 79.7(4) . . ?
O7 V3 F1 76.0(4) . . ?
O13 V3 F1 77.8(4) . . ?
O5 V3 F1 79.1(4) . . ?
O8 V3 V4 136.5(5) . . ?
O10 V3 V4 33.5(4) . . ?
O7 V3 V4 84.6(4) . . ?
O13 V3 V4 87.5(4) . . ?
O5 V3 V4 125.5(4) . . ?
F1 V3 V4 46.4(2) . . ?
O8 V3 V2 135.1(5) . . ?
O10 V3 V2 84.0(3) . . ?
O7 V3 V2 31.8(4) . . ?
O13 V3 V2 122.7(3) . . ?
O5 V3 V2 86.5(3) . . ?
F1 V3 V2 45.1(2) . . ?
V4 V3 V2 59.34(9) . . ?
O11 V4 O9 102.8(6) . . ?
O11 V4 O10 102.8(6) . . ?
O9 V4 O10 94.8(5) . . ?
O11 V4 O14 100.7(6) . . ?
O9 V4 O14 90.7(5) . . ?
O10 V4 O14 154.0(5) . . ?
O11 V4 O15 100.7(6) . . ?
O9 V4 O15 154.8(5) . . ?
O10 V4 O15 88.7(5) . . ?
O14 V4 O15 76.1(5) . . ?
O11 V4 F1 177.5(6) . . ?
O9 V4 F1 79.6(4) . . ?
O10 V4 F1 77.3(4) . . ?
O14 V4 F1 78.8(4) . . ?
O15 V4 F1 76.9(4) . . ?
O11 V4 V9 102.7(5) . . ?
O9 V4 V9 126.4(4) . . ?
O10 V4 V9 123.9(4) . . ?
O14 V4 V9 38.5(4) . . ?
O15 V4 V9 37.6(3) . . ?
F1 V4 V9 75.4(3) . . ?
O11 V4 V2 136.3(5) . . ?
O9 V4 V2 33.6(4) . . ?
O10 V4 V2 84.5(4) . . ?
O14 V4 V2 86.2(3) . . ?
O15 V4 V2 122.7(3) . . ?
F1 V4 V2 46.1(2) . . ?
V9 V4 V2 108.55(11) . . ?
O11 V4 V3 134.5(5) . . ?
O9 V4 V3 85.0(4) . . ?
O10 V4 V3 31.8(4) . . ?
O14 V4 V3 124.2(4) . . ?
O15 V4 V3 85.0(4) . . ?
F1 V4 V3 45.7(2) . . ?
V9 V4 V3 108.16(12) . . ?
V2 V4 V3 61.20(9) . . ?
O18 V5 O25 105.9(5) . . ?
O18 V5 O4 103.4(5) . . ?
O25 V5 O4 97.6(5) . . ?
O18 V5 O23 106.7(5) . . ?
O25 V5 O23 94.0(5) . . ?
O4 V5 O23 143.3(4) . . ?
O18 V5 O12 103.8(5) . . ?
O25 V5 O12 150.3(4) . . ?
O4 V5 O12 75.8(4) . . ?
O23 V5 O12 77.0(4) . . ?
O18 V5 V7 116.6(5) . . ?
O25 V5 V7 123.6(4) . . ?
O4 V5 V7 106.3(3) . . ?
O23 V5 V7 40.5(3) . . ?
O12 V5 V7 37.6(3) . . ?
O19 V6 O26 108.2(6) . . ?
O19 V6 O24 107.8(6) . . ?
O26 V6 O24 94.8(5) . . ?
O19 V6 O5 102.9(6) . . ?
O26 V6 O5 95.0(5) . . ?
O24 V6 O5 142.8(5) . . ?
O19 V6 O13 102.5(6) . . ?
O26 V6 O13 149.2(5) . . ?
O24 V6 O13 77.2(5) . . ?
O5 V6 O13 76.2(5) . . ?
O19 V6 V8 116.1(5) . . ?
O26 V6 V8 123.1(4) . . ?
O24 V6 V8 39.4(3) . . ?
O5 V6 V8 107.5(4) . . ?
O13 V6 V8 38.7(3) . . ?
O16 V7 O12 106.7(6) . . ?
O16 V7 O14 104.5(6) . . ?
O12 V7 O14 96.8(5) . . ?
O16 V7 O23 110.5(5) . . ?
O12 V7 O23 83.6(5) . . ?
O14 V7 O23 143.4(5) . . ?
O16 V7 O21 107.1(6) . . ?
O12 V7 O21 145.8(5) . . ?
O14 V7 O21 79.7(5) . . ?
O23 V7 O21 79.9(5) . . ?
O16 V7 V9 118.5(4) . . ?
O12 V7 V9 123.4(3) . . ?
O14 V7 V9 42.0(4) . . ?
O23 V7 V9 108.5(3) . . ?
O21 V7 V9 38.9(3) . . ?
O16 V7 V5 123.3(4) . . ?
O12 V7 V5 44.2(4) . . ?
O14 V7 V5 123.1(4) . . ?
O23 V7 V5 40.6(4) . . ?
O21 V7 V5 110.0(3) . . ?
V9 V7 V5 117.46(12) . . ?
O16 V7 V11 115.6(5) . . ?
O12 V7 V11 115.8(4) . . ?
O14 V7 V11 115.3(4) . . ?
O23 V7 V11 37.9(3) . . ?
O21 V7 V11 42.0(3) . . ?
V9 V7 V11 74.05(10) . . ?
V5 V7 V11 72.10(10) . . ?
O17 V8 O13 106.5(6) . . ?
O17 V8 O15 107.4(5) . . ?
O13 V8 O15 98.1(5) . . ?
O17 V8 O24 108.6(6) . . ?
O13 V8 O24 83.6(5) . . ?
O15 V8 O24 141.7(4) . . ?
O17 V8 O22 106.3(6) . . ?
O13 V8 O22 146.7(4) . . ?
O15 V8 O22 77.4(5) . . ?
O24 V8 O22 80.6(5) . . ?
O17 V8 V6 121.2(5) . . ?
O13 V8 V6 44.7(3) . . ?
O15 V8 V6 123.9(4) . . ?
O24 V8 V6 40.0(4) . . ?
O22 V8 V6 110.7(3) . . ?
O17 V8 V9 119.3(5) . . ?
O13 V8 V9 123.9(4) . . ?
O15 V8 V9 40.2(4) . . ?
O24 V8 V9 108.4(4) . . ?
O22 V8 V9 38.5(3) . . ?
V6 V8 V9 118.21(11) . . ?
O17 V8 V12 113.1(5) . . ?
O13 V8 V12 118.2(3) . . ?
O15 V8 V12 112.1(4) . . ?
O24 V8 V12 40.1(4) . . ?
O22 V8 V12 40.5(3) . . ?
V6 V8 V12 74.18(10) . . ?
V9 V8 V12 72.45(10) . . ?
O20 V9 O22 106.7(6) . . ?
O20 V9 O21 107.5(6) . . ?
O22 V9 O21 99.5(5) . . ?
O20 V9 O15 108.1(6) . . ?
O22 V9 O15 80.0(5) . . ?
O21 V9 O15 142.9(5) . . ?
O20 V9 O14 108.5(6) . . ?
O22 V9 O14 143.1(5) . . ?
O21 V9 O14 80.4(5) . . ?
O15 V9 O14 78.8(5) . . ?
O20 V9 V7 121.6(5) . . ?
O22 V9 V7 123.4(4) . . ?
O21 V9 V7 41.6(4) . . ?
O15 V9 V7 108.2(3) . . ?
O14 V9 V7 40.0(3) . . ?
O20 V9 V8 120.9(4) . . ?
O22 V9 V8 41.9(4) . . ?
O21 V9 V8 123.4(4) . . ?
O15 V9 V8 39.4(3) . . ?
O14 V9 V8 107.8(4) . . ?
V7 V9 V8 116.35(12) . . ?
O20 V9 V4 112.9(5) . . ?
O22 V9 V4 115.0(4) . . ?
O21 V9 V4 114.2(4) . . ?
O15 V9 V4 40.0(3) . . ?
O14 V9 V4 38.8(4) . . ?
V7 V9 V4 72.88(10) . . ?
V8 V9 V4 73.42(10) . . ?
O32 V10 O31 101.8(5) . . ?
O32 V10 O30 103.2(6) . . ?
O31 V10 O30 91.0(5) . . ?
O32 V10 O26 101.6(6) . . ?
O31 V10 O26 86.7(5) . . ?
O30 V10 O26 155.0(5) . . ?
O32 V10 O25 101.0(5) . . ?
O31 V10 O25 157.2(4) . . ?
O30 V10 O25 82.9(5) . . ?
O26 V10 O25 89.7(5) . . ?
O32 V10 F2 179.3(6) . . ?
O31 V10 F2 78.2(4) . . ?
O30 V10 F2 76.1(4) . . ?
O26 V10 F2 79.1(4) . . ?
O25 V10 F2 79.0(3) . . ?
O32 V10 V12 134.0(4) . . ?
O31 V10 V12 32.4(3) . . ?
O30 V10 V12 80.8(4) . . ?
O26 V10 V12 84.0(3) . . ?
O25 V10 V12 124.8(3) . . ?
F2 V10 V12 45.9(2) . . ?
O32 V10 V11 133.5(5) . . ?
O31 V10 V11 82.3(4) . . ?
O30 V10 V11 30.4(4) . . ?
O26 V10 V11 124.9(4) . . ?
O25 V10 V11 81.3(3) . . ?
F2 V10 V11 45.8(2) . . ?
V12 V10 V11 59.48(9) . . ?
O27 V11 O30 105.6(6) . . ?
O27 V11 O28 103.1(6) . . ?
O30 V11 O28 95.2(6) . . ?
O27 V11 O23 100.3(5) . . ?
O30 V11 O23 91.4(5) . . ?
O28 V11 O23 152.9(5) . . ?
O27 V11 O21 98.6(6) . . ?
O30 V11 O21 154.6(5) . . ?
O28 V11 O21 86.7(5) . . ?
O23 V11 O21 76.5(5) . . ?
O27 V11 F2 175.2(5) . . ?
O30 V11 F2 78.7(5) . . ?
O28 V11 F2 78.5(4) . . ?
O23 V11 F2 77.1(4) . . ?
O21 V11 F2 76.9(4) . . ?
O27 V11 V12 135.7(4) . . ?
O30 V11 V12 83.0(4) . . ?
O28 V11 V12 32.7(4) . . ?
O23 V11 V12 123.3(3) . . ?
O21 V11 V12 85.2(3) . . ?
F2 V11 V12 46.4(2) . . ?
O27 V11 V7 102.7(5) . . ?
O30 V11 V7 125.5(4) . . ?
O28 V11 V7 122.2(4) . . ?
O23 V11 V7 37.8(3) . . ?
O21 V11 V7 38.7(3) . . ?
F2 V11 V7 72.7(2) . . ?
V12 V11 V7 106.96(11) . . ?
O27 V11 V10 137.9(5) . . ?
O30 V11 V10 32.4(4) . . ?
O28 V11 V10 85.2(4) . . ?
O23 V11 V10 86.5(3) . . ?
O21 V11 V10 123.2(3) . . ?
F2 V11 V10 46.5(2) . . ?
V12 V11 V10 60.21(9) . . ?
V7 V11 V10 107.25(12) . . ?
O29 V12 O28 104.0(6) . . ?
O29 V12 O31 104.1(6) . . ?
O28 V12 O31 95.7(6) . . ?
O29 V12 O22 99.1(5) . . ?
O28 V12 O22 89.4(5) . . ?
O31 V12 O22 154.3(5) . . ?
O29 V12 O24 100.9(5) . . ?
O28 V12 O24 152.9(5) . . ?
O31 V12 O24 88.6(5) . . ?
O22 V12 O24 76.0(5) . . ?
O29 V12 F2 175.3(5) . . ?
O28 V12 F2 79.6(4) . . ?
O31 V12 F2 78.4(4) . . ?
O22 V12 F2 77.7(4) . . ?
O24 V12 F2 75.1(4) . . ?
O29 V12 V11 137.5(5) . . ?
O28 V12 V11 33.8(3) . . ?
O31 V12 V11 82.9(4) . . ?
O22 V12 V11 87.6(3) . . ?
O24 V12 V11 121.3(3) . . ?
F2 V12 V11 46.3(2) . . ?
O29 V12 V8 102.6(4) . . ?
O28 V12 V8 125.2(4) . . ?
O31 V12 V8 122.7(4) . . ?
O22 V12 V8 39.3(3) . . ?
O24 V12 V8 36.7(3) . . ?
F2 V12 V8 72.7(2) . . ?
V11 V12 V8 108.42(11) . . ?
O29 V12 V10 136.1(5) . . ?
O28 V12 V10 86.2(4) . . ?
O31 V12 V10 32.0(3) . . ?
O22 V12 V10 123.9(3) . . ?
O24 V12 V10 83.3(3) . . ?
F2 V12 V10 46.5(2) . . ?
V11 V12 V10 60.30(9) . . ?
V8 V12 V10 105.64(11) . . ?
O53 V51 O55 102.1(7) . . ?
O53 V51 O54 107.0(6) . . ?
O55 V51 O54 106.3(6) . . ?
O53 V51 O52 106.1(7) . . ?
O55 V51 O52 132.5(6) . . ?
O54 V51 O52 101.0(6) . . ?
O53 V51 O51 107.1(7) . . ?
O55 V51 O51 91.6(6) . . ?
O54 V51 O51 136.8(6) . . ?
O52 V51 O51 43.8(6) . . ?
O56 V52 O59 101.8(7) . . ?
O56 V52 O57 104.1(7) . . ?
O59 V52 O57 98.8(6) . . ?
O56 V52 62 101.5(7) . . ?
O59 V52 62 90.5(6) . . ?
O57 V52 62 150.2(6) . . ?
O56 V52 O54 99.2(6) . . ?
O59 V52 O54 156.7(5) . . ?
O57 V52 O54 85.6(5) . . ?
62 V52 O54 75.5(6) . . ?
O56 V52 F51 178.6(6) . . ?
O59 V52 F51 79.3(4) . . ?
O57 V52 F51 76.4(5) . . ?
62 V52 F51 77.7(5) . . ?
O54 V52 F51 79.6(4) . . ?
O56 V52 V54 134.9(5) . . ?
O59 V52 V54 33.3(4) . . ?
O57 V52 V54 85.5(4) . . ?
62 V52 V54 87.1(5) . . ?
O54 V52 V54 125.7(4) . . ?
F51 V52 V54 46.3(2) . . ?
O56 V52 V53 135.7(6) . . ?
O59 V52 V53 84.5(4) . . ?
O57 V52 V53 32.3(4) . . ?
62 V52 V53 122.4(5) . . ?
O54 V52 V53 87.4(4) . . ?
F51 V52 V53 44.9(3) . . ?
V54 V52 V53 59.55(10) . . ?
O58 V53 O60 100.8(6) . . ?
O58 V53 O57 103.2(7) . . ?
O60 V53 O57 98.8(6) . . ?
O58 V53 63 102.3(7) . . ?
O60 V53 63 88.5(6) . . ?
O57 V53 63 151.6(6) . . ?
O58 V53 O55 101.9(6) . . ?
O60 V53 O55 154.7(5) . . ?
O57 V53 O55 86.8(6) . . ?
63 V53 O55 75.8(5) . . ?
O58 V53 F51 178.6(6) . . ?
O60 V53 F51 77.8(4) . . ?
O57 V53 F51 76.9(5) . . ?
63 V53 F51 77.9(5) . . ?
O55 V53 F51 79.5(4) . . ?
O58 V53 V54 132.5(5) . . ?
O60 V53 V54 32.0(4) . . ?
O57 V53 V54 85.8(4) . . ?
63 V53 V54 86.2(5) . . ?
O55 V53 V54 125.4(4) . . ?
F51 V53 V54 46.1(2) . . ?
O58 V53 V52 135.1(5) . . ?
O60 V53 V52 83.5(4) . . ?
O57 V53 V52 33.0(4) . . ?
63 V53 V52 122.6(4) . . ?
O55 V53 V52 88.2(4) . . ?
F51 V53 V52 44.8(2) . . ?
V54 V53 V52 59.23(11) . . ?
O61 V54 O60 104.8(7) . . ?
O61 V54 O59 102.7(7) . . ?
O60 V54 O59 97.6(6) . . ?
O61 V54 65 99.8(7) . . ?
O60 V54 65 88.6(6) . . ?
O59 V54 65 154.2(6) . . ?
O61 V54 64 99.0(7) . . ?
O60 V54 64 153.8(6) . . ?
O59 V54 64 87.6(6) . . ?
65 V54 64 76.5(6) . . ?
O61 V54 F51 177.1(7) . . ?
O60 V54 F51 77.7(4) . . ?
O59 V54 F51 78.1(5) . . ?
65 V54 F51 78.8(5) . . ?
64 V54 F51 78.3(5) . . ?
O61 V54 V52 135.1(6) . . ?
O60 V54 V52 85.5(4) . . ?
O59 V54 V52 32.5(4) . . ?
65 V54 V52 124.4(4) . . ?
64 V54 V52 85.3(4) . . ?
F51 V54 V52 45.9(2) . . ?
O61 V54 V59 102.0(6) . . ?
O60 V54 V59 123.7(4) . . ?
O59 V54 V59 123.3(4) . . ?
65 V54 V59 38.2(4) . . ?
64 V54 V59 38.4(4) . . ?
F51 V54 V59 75.3(3) . . ?
V52 V54 V59 107.96(12) . . ?
O61 V54 V53 136.8(6) . . ?
O60 V54 V53 32.2(4) . . ?
O59 V54 V53 85.4(4) . . ?
65 V54 V53 86.7(4) . . ?
64 V54 V53 123.9(4) . . ?
F51 V54 V53 45.9(2) . . ?
V52 V54 V53 61.22(11) . . ?
V59 V54 V53 108.57(12) . . ?
O68 V55 O71 108.6(6) . . ?
O68 V55 O54 104.6(6) . . ?
O71 V55 O54 96.2(5) . . ?
O68 V55 O73 105.1(6) . . ?
O71 V55 O73 94.7(5) . . ?
O54 V55 O73 143.0(5) . . ?
O68 V55 62 103.1(6) . . ?
O71 V55 62 148.3(6) . . ?
O54 V55 62 74.3(6) . . ?
O73 V55 62 78.0(5) . . ?
O68 V55 V57 114.6(5) . . ?
O71 V55 V57 123.1(4) . . ?
O54 V55 V57 106.5(4) . . ?
O73 V55 V57 40.0(3) . . ?
62 V55 V57 38.8(5) . . ?
O69 V56 O72 105.8(6) . . ?
O69 V56 O55 106.5(6) . . ?
O72 V56 O55 95.7(5) . . ?
O69 V56 O74 103.8(6) . . ?
O72 V56 O74 95.2(5) . . ?
O55 V56 O74 143.6(5) . . ?
O69 V56 63 103.8(6) . . ?
O72 V56 63 150.4(6) . . ?
O55 V56 63 76.5(5) . . ?
O74 V56 63 77.0(5) . . ?
O69 V56 V58 115.2(5) . . ?
O72 V56 V58 123.6(4) . . ?
O55 V56 V58 107.3(4) . . ?
O74 V56 V58 39.9(3) . . ?
63 V56 V58 38.4(4) . . ?
66 V57 62 109.6(8) . . ?
66 V57 64 104.7(7) . . ?
62 V57 64 97.8(7) . . ?
66 V57 O73 108.1(7) . . ?
62 V57 O73 84.2(6) . . ?
64 V57 O73 144.3(6) . . ?
66 V57 O75 105.5(7) . . ?
62 V57 O75 144.6(6) . . ?
64 V57 O75 77.7(6) . . ?
O73 V57 O75 80.4(5) . . ?
66 V57 V59 118.1(6) . . ?
62 V57 V59 121.8(5) . . ?
64 V57 V59 40.6(5) . . ?
O73 V57 V59 109.1(3) . . ?
O75 V57 V59 38.6(4) . . ?
66 V57 V55 122.8(6) . . ?
62 V57 V55 44.4(5) . . ?
64 V57 V55 125.3(5) . . ?
O73 V57 V55 40.8(3) . . ?
O75 V57 V55 110.2(4) . . ?
V59 V57 V55 117.82(13) . . ?
66 V57 V61 113.3(6) . . ?
62 V57 V61 116.8(5) . . ?
64 V57 V61 113.1(5) . . ?
O73 V57 V61 39.6(3) . . ?
O75 V57 V61 40.8(3) . . ?
V59 V57 V61 72.77(11) . . ?
V55 V57 V61 73.38(10) . . ?
67 V58 63 106.8(8) . . ?
67 V58 65 106.6(8) . . ?
63 V58 65 98.5(7) . . ?
67 V58 O74 107.4(7) . . ?
63 V58 O74 83.1(6) . . ?
65 V58 O74 143.9(6) . . ?
67 V58 O76 106.9(7) . . ?
63 V58 O76 145.7(6) . . ?
65 V58 O76 78.2(6) . . ?
O74 V58 O76 80.6(5) . . ?
67 V58 V59 119.7(7) . . ?
63 V58 V59 123.7(5) . . ?
65 V58 V59 41.1(4) . . ?
O74 V58 V59 109.0(4) . . ?
O76 V58 V59 38.5(3) . . ?
67 V58 V56 121.4(7) . . ?
63 V58 V56 44.0(5) . . ?
65 V58 V56 124.2(5) . . ?
O74 V58 V56 40.5(4) . . ?
O76 V58 V56 110.1(3) . . ?
V59 V58 V56 117.60(13) . . ?
67 V58 V62 113.2(6) . . ?
63 V58 V62 116.3(5) . . ?
65 V58 V62 114.0(5) . . ?
O74 V58 V62 39.1(4) . . ?
O76 V58 V62 41.5(3) . . ?
V59 V58 V62 73.41(11) . . ?
V56 V58 V62 72.82(10) . . ?
O70 V59 O76 108.6(6) . . ?
O70 V59 O75 106.4(6) . . ?
O76 V59 O75 99.6(5) . . ?
O70 V59 64 106.1(6) . . ?
O76 V59 64 144.2(6) . . ?
O75 V59 64 78.8(6) . . ?
O70 V59 65 107.8(7) . . ?
O76 V59 65 79.7(5) . . ?
O75 V59 65 144.0(6) . . ?
64 V59 65 81.4(7) . . ?
O70 V59 V58 122.2(5) . . ?
O76 V59 V58 41.4(4) . . ?
O75 V59 V58 123.6(4) . . ?
64 V59 V58 110.1(5) . . ?
65 V59 V58 39.7(4) . . ?
O70 V59 V57 119.9(5) . . ?
O76 V59 V57 123.4(4) . . ?
O75 V59 V57 41.7(4) . . ?
64 V59 V57 38.7(5) . . ?
65 V59 V57 109.1(5) . . ?
V58 V59 V57 116.69(13) . . ?
O70 V59 V54 112.6(5) . . ?
O76 V59 V54 113.8(4) . . ?
O75 V59 V54 114.8(4) . . ?
64 V59 V54 41.7(5) . . ?
65 V59 V54 39.7(4) . . ?
V58 V59 V54 72.81(11) . . ?
V57 V59 V54 73.54(11) . . ?
O82 V60 O80 101.7(6) . . ?
O82 V60 O81 100.7(6) . . ?
O80 V60 O81 90.8(5) . . ?
O82 V60 O71 101.7(6) . . ?
O80 V60 O71 85.0(5) . . ?
O81 V60 O71 157.5(5) . . ?
O82 V60 O72 100.0(5) . . ?
O80 V60 O72 158.3(5) . . ?
O81 V60 O72 84.5(5) . . ?
O71 V60 O72 91.3(5) . . ?
O82 V60 F52 178.2(6) . . ?
O80 V60 F52 78.4(4) . . ?
O81 V60 F52 77.5(4) . . ?
O71 V60 F52 80.1(4) . . ?
O72 V60 F52 79.9(4) . . ?
O82 V60 V61 133.8(5) . . ?
O80 V60 V61 32.3(3) . . ?
O81 V60 V61 81.6(4) . . ?
O71 V60 V61 83.2(3) . . ?
O72 V60 V61 126.0(3) . . ?
F52 V60 V61 46.2(3) . . ?
O82 V60 V62 132.2(5) . . ?
O80 V60 V62 82.6(4) . . ?
O81 V60 V62 31.6(4) . . ?
O71 V60 V62 126.0(3) . . ?
O72 V60 V62 82.4(3) . . ?
F52 V60 V62 46.0(3) . . ?
V61 V60 V62 59.87(10) . . ?
O77 V61 O78 103.7(6) . . ?
O77 V61 O80 104.3(6) . . ?
O78 V61 O80 95.6(5) . . ?
O77 V61 O73 99.7(5) . . ?
O78 V61 O73 154.0(5) . . ?
O80 V61 O73 89.6(5) . . ?
O77 V61 O75 99.8(5) . . ?
O78 V61 O75 88.6(5) . . ?
O80 V61 O75 153.7(5) . . ?
O73 V61 O75 76.1(4) . . ?
O77 V61 F52 176.5(5) . . ?
O78 V61 F52 79.0(5) . . ?
O80 V61 F52 77.5(4) . . ?
O73 V61 F52 77.3(4) . . ?
O75 V61 F52 77.9(4) . . ?
O77 V61 V62 136.8(5) . . ?
O78 V61 V62 33.4(4) . . ?
O80 V61 V62 82.7(4) . . ?
O73 V61 V62 123.2(3) . . ?
O75 V61 V62 86.9(3) . . ?
F52 V61 V62 46.1(3) . . ?
O77 V61 V60 136.5(4) . . ?
O78 V61 V60 85.9(4) . . ?
O80 V61 V60 32.2(4) . . ?
O73 V61 V60 85.0(3) . . ?
O75 V61 V60 123.1(4) . . ?
F52 V61 V60 45.5(2) . . ?
V62 V61 V60 60.10(10) . . ?
O77 V61 V57 103.4(4) . . ?
O78 V61 V57 124.0(4) . . ?
O80 V61 V57 123.2(4) . . ?
O73 V61 V57 37.2(3) . . ?
O75 V61 V57 38.9(3) . . ?
F52 V61 V57 73.2(3) . . ?
V62 V61 V57 107.84(12) . . ?
V60 V61 V57 105.67(12) . . ?
O79 V62 O81 104.3(6) . . ?
O79 V62 O78 102.6(6) . . ?
O81 V62 O78 95.2(5) . . ?
O79 V62 O74 100.4(6) . . ?
O81 V62 O74 91.4(5) . . ?
O78 V62 O74 153.6(5) . . ?
O79 V62 O76 98.6(6) . . ?
O81 V62 O76 155.8(5) . . ?
O78 V62 O76 87.5(5) . . ?
O74 V62 O76 76.4(5) . . ?
O79 V62 F52 175.9(6) . . ?
O81 V62 F52 79.4(4) . . ?
O78 V62 F52 78.6(4) . . ?
O74 V62 F52 77.5(4) . . ?
O76 V62 F52 77.5(4) . . ?
O79 V62 V58 102.6(5) . . ?
O81 V62 V58 125.6(4) . . ?
O78 V62 V58 123.4(4) . . ?
O74 V62 V58 37.4(3) . . ?
O76 V62 V58 39.1(3) . . ?
F52 V62 V58 73.6(2) . . ?
O79 V62 V61 135.3(5) . . ?
O81 V62 V61 83.5(4) . . ?
O78 V62 V61 32.8(4) . . ?
O74 V62 V61 123.6(3) . . ?
O76 V62 V61 85.9(3) . . ?
F52 V62 V61 46.3(2) . . ?
V58 V62 V61 107.96(12) . . ?
O79 V62 V60 138.3(5) . . ?
O81 V62 V60 34.1(4) . . ?
O78 V62 V60 85.4(4) . . ?
O74 V62 V60 85.9(3) . . ?
O76 V62 V60 122.8(3) . . ?
F52 V62 V60 45.4(2) . . ?
V58 V62 V60 106.58(12) . . ?
V61 V62 V60 60.03(9) . . ?
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
C101 N101 1.55(2) . ?
C101 C102 1.56(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.48(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.482(18) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.52(3) . ?
C105 N101 1.58(2) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 C107 1.50(3) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.47(4) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 N101 1.50(2) . ?
C109 C110 1.51(3) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.49(3) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.61(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 C114 1.51(3) . ?
C113 N101 1.54(3) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 C115 1.53(3) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.50(4) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C201 N201 1.49(3) . ?
C201 C202 1.55(4) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.56(4) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.52(4) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C205 C206 1.47(4) . ?
C205 N201 1.50(4) . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C206 C207 1.60(4) . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C207 C208 1.38(4) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C208 H20P 0.9800 . ?
C208 H20Q 0.9800 . ?
C208 H20R 0.9800 . ?
C209 C210 1.50(4) . ?
C209 N201 1.51(3) . ?
C209 H20S 0.9900 . ?
C209 H20T 0.9900 . ?
C210 C211 1.49(4) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.44(4) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C213 N201 1.51(3) . ?
C213 C214 1.67(4) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 C215 1.52(2) . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C215 C216 1.55(2) . ?
C215 H21L 0.9900 . ?
C215 H21M 0.9900 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C216 H21P 0.9800 . ?
C301 N301 1.46(3) . ?
C301 C302 1.50(3) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 C303 1.49(4) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.46(4) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9800 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C305 N301 1.47(3) . ?
C305 C306 1.60(3) . ?
C305 H30J 0.9900 . ?
C305 H30K 0.9900 . ?
C306 C307 1.56(4) . ?
C306 H30L 0.9900 . ?
C306 H30M 0.9900 . ?
C307 C308 1.64(5) . ?
C307 H30N 0.9900 . ?
C307 H30O 0.9900 . ?
C308 H30P 0.9800 . ?
C308 H30Q 0.9800 . ?
C308 H30R 0.9800 . ?
C309 N301 1.46(3) . ?
C309 C310 1.52(4) . ?
C309 H30S 0.9900 . ?
C309 H30T 0.9900 . ?
C310 C311 1.47(4) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.48(3) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C313 C314 1.47(3) . ?
C313 N301 1.55(3) . ?
C313 H31H 0.9900 . ?
C313 H31I 0.9900 . ?
C314 C315 1.58(3) . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?
C315 C316 1.46(3) . ?
C315 H31L 0.9900 . ?
C315 H31M 0.9900 . ?
C316 H31N 0.9800 . ?
C316 H31O 0.9800 . ?
C316 H31P 0.9800 . ?
C401 N401 1.44(3) . ?
C401 C402 1.65(3) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 C403 1.47(3) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.500(14) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9800 . ?
C404 H40H 0.9800 . ?
C404 H40I 0.9800 . ?
C405 C406 1.48(3) . ?
C405 N401 1.59(2) . ?
C405 H40J 0.9900 . ?
C405 H40K 0.9900 . ?
C406 C407 1.55(3) . ?
C406 H40L 0.9900 . ?
C406 H40M 0.9900 . ?
C407 C408 1.49(4) . ?
C407 H40N 0.9900 . ?
C407 H40O 0.9900 . ?
C408 H40P 0.9800 . ?
C408 H40Q 0.9800 . ?
C408 H40R 0.9800 . ?
C409 N401 1.45(3) . ?
C409 C410 1.53(3) . ?
C409 H40S 0.9900 . ?
C409 H40T 0.9900 . ?
C410 C411 1.47(3) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.63(4) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C413 C414 1.50(3) . ?
C413 N401 1.51(3) . ?
C413 H41H 0.9900 . ?
C413 H41I 0.9900 . ?
C414 C415 1.45(3) . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C415 C416 1.68(4) . ?
C415 H41L 0.9900 . ?
C415 H41M 0.9900 . ?
C416 H41N 0.9800 . ?
C416 H41O 0.9800 . ?
C416 H41P 0.9800 . ?
C501 N501 1.47(3) . ?
C501 C502 1.63(4) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.42(4) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.59(4) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9800 . ?
C504 H50H 0.9800 . ?
C504 H50I 0.9800 . ?
C505 N501 1.49(3) . ?
C505 C506 1.51(4) . ?
C505 H50J 0.9900 . ?
C505 H50K 0.9900 . ?
C506 C507 1.43(4) . ?
C506 H50L 0.9900 . ?
C506 H50M 0.9900 . ?
C507 C508 1.49(5) . ?
C507 H50N 0.9900 . ?
C507 H50O 0.9900 . ?
C508 H50P 0.9800 . ?
C508 H50Q 0.9800 . ?
C508 H50R 0.9800 . ?
C509 C510 1.42(4) . ?
C509 N501 1.49(3) . ?
C509 H50S 0.9900 . ?
C509 H50T 0.9900 . ?
C510 C511 1.52(3) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.35(4) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C512 H51G 0.9800 . ?
C513 C514 1.40(5) . ?
C513 N501 1.64(4) . ?
C513 H51H 0.9900 . ?
C513 H51I 0.9900 . ?
C514 C515 1.60(5) . ?
C514 H51J 0.9900 . ?
C514 H51K 0.9900 . ?
C515 C516 1.62(3) . ?
C515 H51L 0.9900 . ?
C515 H51M 0.9900 . ?
C516 H51N 0.9800 . ?
C516 H51O 0.9800 . ?
C516 H51P 0.9800 . ?
C601 C602 1.52(3) . ?
C601 N601 1.58(3) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 C603 1.49(3) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 C604 1.45(5) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 H60G 0.9800 . ?
C604 H60H 0.9800 . ?
C604 H60I 0.9800 . ?
C605 N601 1.53(3) . ?
C605 C606 1.57(3) . ?
C605 H60J 0.9900 . ?
C605 H60K 0.9900 . ?
C606 C607 1.63(3) . ?
C606 H60L 0.9900 . ?
C606 H60M 0.9900 . ?
C607 C608 1.52(3) . ?
C607 H60N 0.9900 . ?
C607 H60O 0.9900 . ?
C608 H60P 0.9800 . ?
C608 H60Q 0.9800 . ?
C608 H60R 0.9800 . ?
C609 C610 1.53(3) . ?
C609 N601 1.56(2) . ?
C609 H60S 0.9900 . ?
C609 H60T 0.9900 . ?
C610 C611 1.52(3) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.53(4) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C612 H61G 0.9800 . ?
C613 N601 1.44(3) . ?
C613 C614 1.50(3) . ?
C613 H61H 0.9900 . ?
C613 H61I 0.9900 . ?
C614 C615 1.51(3) . ?
C614 H61J 0.9900 . ?
C614 H61K 0.9900 . ?
C615 C616 1.48(2) . ?
C615 H61L 0.9900 . ?
C615 H61M 0.9900 . ?
C616 H61N 0.9800 . ?
C616 H61O 0.9800 . ?
C616 H61P 0.9800 . ?
F1 V3 2.185(9) . ?
F1 V2 2.199(8) . ?
F1 V4 2.213(8) . ?
F2 V11 2.211(9) . ?
F2 V12 2.213(9) . ?
F2 V10 2.234(9) . ?
F51 V52 2.188(9) . ?
F51 V53 2.194(10) . ?
F51 V54 2.202(9) . ?
F52 V60 2.185(9) . ?
F52 V62 2.206(10) . ?
F52 V61 2.213(10) . ?
C1 C4 1.47(5) . ?
C1 O1 1.47(3) . ?
C1 C3 1.58(4) . ?
C1 C2 1.60(6) . ?
C2 H1 0.9800 . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C3 H4 0.9800 . ?
C3 H6 0.9800 . ?
C3 H5 0.9800 . ?
C4 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C51 O51 1.48(5) . ?
C51 C52 1.51(6) . ?
C51 C54 1.52(6) . ?
C51 C53 1.58(6) . ?
C52 H52 0.9800 . ?
C52 H51 0.9800 . ?
C52 H53 0.9800 . ?
C53 H56 0.9800 . ?
C53 H54 0.9800 . ?
C53 H55 0.9800 . ?
C54 H58 0.9800 . ?
C54 H59 0.9800 . ?
C54 H57 0.9800 . ?
O1 O2 1.45(2) . ?
O1 V1 2.025(17) . ?
O2 V1 1.873(16) . ?
O3 V1 1.654(14) . ?
O4 V1 1.863(10) . ?
O4 V5 1.909(11) . ?
O4 V2 1.989(11) . ?
O5 V1 1.802(11) . ?
O5 V6 1.952(11) . ?
O5 V3 2.039(12) . ?
O6 V2 1.585(11) . ?
O7 V2 1.806(11) . ?
O7 V3 1.877(11) . ?
O8 V3 1.601(12) . ?
O9 V4 1.804(12) . ?
O9 V2 1.841(13) . ?
O10 V3 1.771(13) . ?
O10 V4 1.854(12) . ?
O11 V4 1.540(12) . ?
O12 V7 1.815(11) . ?
O12 V2 1.989(11) . ?
O12 V5 2.070(11) . ?
O13 V8 1.825(12) . ?
O13 V3 1.953(11) . ?
O13 V6 2.054(11) . ?
O14 V7 1.869(11) . ?
O14 V9 1.944(13) . ?
O14 V4 1.959(12) . ?
O15 V8 1.873(11) . ?
O15 V9 1.905(12) . ?
O15 V4 2.007(12) . ?
O16 V7 1.609(11) . ?
O17 V8 1.568(11) . ?
O18 V5 1.601(11) . ?
O19 V6 1.586(11) . ?
O20 V9 1.590(11) . ?
O21 V9 1.834(11) . ?
O21 V7 1.938(12) . ?
O21 V11 2.074(12) . ?
O22 V9 1.833(11) . ?
O22 V8 1.968(12) . ?
O22 V12 2.016(11) . ?
O23 V7 1.932(11) . ?
O23 V5 1.939(12) . ?
O23 V11 1.941(11) . ?
O24 V8 1.875(11) . ?
O24 V6 1.896(12) . ?
O24 V12 2.021(12) . ?
O25 V5 1.708(10) . ?
O25 V10 1.981(10) . ?
O26 V6 1.692(11) . ?
O26 V10 1.954(12) . ?
O27 V11 1.595(11) . ?
O28 V12 1.797(12) . ?
O28 V11 1.854(11) . ?
O29 V12 1.576(11) . ?
O30 V11 1.753(13) . ?
O30 V10 1.853(13) . ?
O31 V10 1.810(12) . ?
O31 V12 1.826(12) . ?
O32 V10 1.589(11) . ?
O51 O52 1.45(2) . ?
O51 V51 2.012(14) . ?
O52 V51 1.871(15) . ?
O53 V51 1.547(13) . ?
O54 V51 1.846(13) . ?
O54 V55 1.929(12) . ?
O54 V52 2.019(12) . ?
O55 V51 1.845(13) . ?
O55 V56 1.907(12) . ?
O55 V53 2.008(12) . ?
O56 V52 1.611(13) . ?
O57 V53 1.827(13) . ?
O57 V52 1.862(15) . ?
O58 V53 1.581(13) . ?
O59 V52 1.793(13) . ?
O59 V54 1.834(12) . ?
O60 V54 1.799(13) . ?
O60 V53 1.808(12) . ?
O61 V54 1.571(14) . ?
O68 V55 1.591(12) . ?
O69 V56 1.594(11) . ?
O70 V59 1.602(12) . ?
O71 V55 1.677(11) . ?
O71 V60 1.967(11) . ?
O72 V56 1.687(11) . ?
O72 V60 1.985(11) . ?
O73 V57 1.906(10) . ?
O73 V55 1.938(11) . ?
O73 V61 2.009(11) . ?
O74 V58 1.903(11) . ?
O74 V56 1.927(12) . ?
O74 V62 1.978(12) . ?
O75 V59 1.839(12) . ?
O75 V57 1.959(12) . ?
O75 V61 2.038(12) . ?
O76 V59 1.832(12) . ?
O76 V58 1.948(12) . ?
O76 V62 2.047(11) . ?
O77 V61 1.585(12) . ?
O78 V61 1.811(11) . ?
O78 V62 1.841(12) . ?
O79 V62 1.622(12) . ?
O80 V60 1.809(12) . ?
O80 V61 1.814(12) . ?
O81 V62 1.762(12) . ?
O81 V60 1.886(11) . ?
O82 V60 1.587(11) . ?
62 V57 1.846(16) . ?
62 V52 1.918(17) . ?
62 V55 2.061(16) . ?
63 V58 1.833(15) . ?
63 V53 1.981(15) . ?
63 V56 2.051(15) . ?
64 V57 1.849(16) . ?
64 V59 1.924(15) . ?
64 V54 2.064(17) . ?
65 V58 1.878(14) . ?
65 V59 1.930(15) . ?
65 V54 1.994(15) . ?
66 V57 1.586(14) . ?
67 V58 1.631(14) . ?
V2 V4 3.049(4) . ?
V2 V3 3.106(4) . ?
V3 V4 3.053(4) . ?
V4 V9 3.048(4) . ?
V5 V7 2.941(4) . ?
V6 V8 2.901(4) . ?
V7 V9 2.879(4) . ?
V7 V11 3.058(4) . ?
V8 V9 2.904(4) . ?
V8 V12 3.055(4) . ?
V10 V12 3.076(4) . ?
V10 V11 3.079(4) . ?
V11 V12 3.054(4) . ?
V52 V54 3.045(5) . ?
V52 V53 3.106(5) . ?
V53 V54 3.055(5) . ?
V54 V59 3.053(5) . ?
V55 V57 2.926(4) . ?
V56 V58 2.926(4) . ?
V57 V59 2.904(4) . ?
V57 V61 3.069(4) . ?
V58 V59 2.900(4) . ?
V58 V62 3.048(4) . ?
V60 V61 3.065(4) . ?
V60 V62 3.067(4) . ?
V61 V62 3.060(4) . ?
