# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2284853'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H66 N2 O4, C7 H8 [+ solvent]'
_chemical_formula_sum            'C83 H74 N2 O4'
_chemical_formula_weight         1163.44

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   16.5447(14)
_cell_length_b                   18.7892(16)
_cell_length_c                   23.3659(19)
_cell_angle_alpha                82.920(4)
_cell_angle_beta                 83.513(4)
_cell_angle_gamma                77.185(4)
_cell_volume                     7001.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      72.97

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120677
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         73.461
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             27081
_reflns_number_gt                21170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The structure contains large solvent accessible voids. They are
filled with toluene molecules and not all of them could be
modeled satisfactorily. Therefore the PLATON squeeze routine was
used to remove a part of disordered toluene molecules.

Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.041  0.679  0.504        11         0 ' '
   2  0.500  0.139  1.000       661       171 ' '
   3  0.500  0.000  0.500        13         0 ' '
   4  0.959  0.321  0.496        11         0 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

PLATON SQUEEZE reports that the volume of solvent accessible void
is 661 Ang**3 per unit cell and an electron count of 171 electrons and
is attributed to 3 toluene molecules (150 electrons).
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+11.8361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27081
_refine_ls_number_parameters     2118
_refine_ls_number_restraints     2816
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C77A C 0.3265(4) 0.0168(5) 0.3729(4) 0.088(3) Uani 0.512(8) 1 d DG U P A 1
C78A C 0.2596(6) -0.0003(5) 0.3503(4) 0.095(4) Uani 0.512(8) 1 d G U P A 1
H78A H 0.268995 -0.028322 0.318141 0.114 Uiso 0.512(8) 1 calc R U P A 1
C79A C 0.1791(5) 0.0237(5) 0.3749(4) 0.097(3) Uani 0.512(8) 1 d G U P A 1
H79A H 0.133442 0.012107 0.359485 0.116 Uiso 0.512(8) 1 calc R U P A 1
C80A C 0.1654(5) 0.0648(5) 0.4220(4) 0.101(3) Uani 0.512(8) 1 d G U P A 1
H80A H 0.110395 0.081197 0.438763 0.121 Uiso 0.512(8) 1 calc R U P A 1
C81A C 0.2323(7) 0.0818(5) 0.4445(4) 0.118(4) Uani 0.512(8) 1 d G U P A 1
H81A H 0.222901 0.109860 0.476696 0.142 Uiso 0.512(8) 1 calc R U P A 1
C82A C 0.3128(5) 0.0578(5) 0.4200(4) 0.115(4) Uani 0.512(8) 1 d G U P A 1
H82A H 0.358455 0.069433 0.435353 0.138 Uiso 0.512(8) 1 calc R U P A 1
C83A C 0.4168(6) -0.0133(7) 0.3463(7) 0.118(5) Uani 0.512(8) 1 d D U P A 1
H83A H 0.435391 -0.064573 0.361772 0.177 Uiso 0.512(8) 1 calc R U P A 1
H83B H 0.454198 0.016065 0.356271 0.177 Uiso 0.512(8) 1 calc R U P A 1
H83C H 0.417317 -0.010424 0.304058 0.177 Uiso 0.512(8) 1 calc R U P A 1
C77B C 0.2313(5) 0.0306(5) 0.4015(4) 0.091(3) Uani 0.488(8) 1 d DG U P A 2
C78B C 0.2886(6) -0.0055(5) 0.3609(4) 0.083(3) Uani 0.488(8) 1 d G U P A 2
H78B H 0.271412 -0.034686 0.336048 0.099 Uiso 0.488(8) 1 calc R U P A 2
C79B C 0.3712(6) 0.0010(6) 0.3566(5) 0.120(5) Uani 0.488(8) 1 d G U P A 2
H79B H 0.410433 -0.023696 0.328784 0.144 Uiso 0.488(8) 1 calc R U P A 2
C80B C 0.3964(5) 0.0436(7) 0.3929(5) 0.133(5) Uani 0.488(8) 1 d G U P A 2
H80B H 0.452887 0.048096 0.389920 0.159 Uiso 0.488(8) 1 calc R U P A 2
C81B C 0.3391(8) 0.0798(7) 0.4335(5) 0.154(5) Uani 0.488(8) 1 d G U P A 2
H81B H 0.356321 0.108898 0.458321 0.185 Uiso 0.488(8) 1 calc R U P A 2
C82B C 0.2565(7) 0.0732(6) 0.4378(5) 0.128(5) Uani 0.488(8) 1 d G U P A 2
H82B H 0.217299 0.097909 0.465587 0.154 Uiso 0.488(8) 1 calc R U P A 2
C83B C 0.1423(6) 0.0206(8) 0.4080(6) 0.105(4) Uani 0.488(8) 1 d D U P A 2
H83D H 0.114764 0.043934 0.373400 0.157 Uiso 0.488(8) 1 calc R U P A 2
H83E H 0.112566 0.043388 0.442099 0.157 Uiso 0.488(8) 1 calc R U P A 2
H83F H 0.141813 -0.031830 0.412783 0.157 Uiso 0.488(8) 1 calc R U P A 2
C77C C 0.2422(4) 0.5400(6) 0.1234(4) 0.109(2) Uani 0.510(3) 1 d DG U P B 1
C78C C 0.2344(5) 0.5754(6) 0.0678(4) 0.109(2) Uani 0.510(3) 1 d DG U P B 1
H78C H 0.282106 0.573825 0.040860 0.131 Uiso 0.510(3) 1 calc R U P B 1
C79C C 0.1568(6) 0.6130(5) 0.0517(4) 0.103(2) Uani 0.510(3) 1 d G U P B 1
H79C H 0.151431 0.637159 0.013700 0.124 Uiso 0.510(3) 1 calc R U P B 1
C80C C 0.0870(4) 0.6153(5) 0.0911(4) 0.098(2) Uani 0.510(3) 1 d G U P B 1
H80C H 0.033949 0.640998 0.080120 0.117 Uiso 0.510(3) 1 calc R U P B 1
C81C C 0.0948(5) 0.5799(5) 0.1467(4) 0.097(2) Uani 0.510(3) 1 d G U P B 1
H81C H 0.047142 0.581502 0.173701 0.117 Uiso 0.510(3) 1 calc R U P B 1
C82C C 0.1725(6) 0.5423(5) 0.1629(4) 0.106(2) Uani 0.510(3) 1 d DG U P B 1
H82C H 0.177817 0.518168 0.200862 0.127 Uiso 0.510(3) 1 calc R U P B 1
C83C C 0.3253(7) 0.5010(7) 0.1409(7) 0.142(4) Uani 0.510(3) 1 d D U P B 1
H83G H 0.334727 0.449407 0.133775 0.212 Uiso 0.510(3) 1 calc R U P B 1
H83H H 0.327623 0.504238 0.182235 0.212 Uiso 0.510(3) 1 calc R U P B 1
H83I H 0.368287 0.523698 0.118368 0.212 Uiso 0.510(3) 1 calc R U P B 1
C77D C 0.2202(7) 0.5864(8) 0.0520(5) 0.109(2) Uani 0.370(3) 1 d DG U P C 2
C78D C 0.1344(7) 0.6080(7) 0.0627(5) 0.106(2) Uani 0.370(3) 1 d DG U P C 2
H78D H 0.102044 0.634579 0.032859 0.127 Uiso 0.370(3) 1 calc R U P C 2
C79D C 0.0959(5) 0.5908(8) 0.1171(6) 0.106(2) Uani 0.370(3) 1 d G U P C 2
H79D H 0.037294 0.605590 0.124426 0.127 Uiso 0.370(3) 1 calc R U P C 2
C80D C 0.1433(8) 0.5520(8) 0.1608(5) 0.106(2) Uani 0.370(3) 1 d G U P C 2
H80D H 0.117002 0.540199 0.197984 0.127 Uiso 0.370(3) 1 calc R U P C 2
C81D C 0.2291(8) 0.5303(7) 0.1501(5) 0.109(2) Uani 0.370(3) 1 d G U P C 2
H81D H 0.261459 0.503797 0.179976 0.130 Uiso 0.370(3) 1 calc R U P C 2
C82D C 0.2676(5) 0.5476(8) 0.0957(6) 0.108(2) Uani 0.370(3) 1 d DG U P C 2
H82D H 0.326211 0.532784 0.088410 0.130 Uiso 0.370(3) 1 calc R U P C 2
C83D C 0.2648(11) 0.5999(10) -0.0089(6) 0.132(4) Uani 0.370(3) 1 d D U P C 2
H83J H 0.263515 0.559819 -0.031745 0.198 Uiso 0.370(3) 1 calc R U P C 2
H83K H 0.322681 0.601775 -0.005286 0.198 Uiso 0.370(3) 1 calc R U P C 2
H83L H 0.236382 0.646494 -0.028207 0.198 Uiso 0.370(3) 1 calc R U P C 2
C77E C 0.1748(18) 0.5570(16) 0.1253(14) 0.106(2) Uani 0.121(3) 1 d DG U P D 3
C78E C 0.2426(17) 0.5599(19) 0.0848(16) 0.108(2) Uani 0.121(3) 1 d DG U P D 3
H78E H 0.296754 0.534417 0.093801 0.129 Uiso 0.121(3) 1 calc R U P D 3
C79E C 0.231(2) 0.600(2) 0.0312(15) 0.109(3) Uani 0.121(3) 1 d G U P D 3
H79E H 0.277680 0.602017 0.003514 0.130 Uiso 0.121(3) 1 calc R U P D 3
C80E C 0.152(2) 0.6373(18) 0.0180(14) 0.106(3) Uani 0.121(3) 1 d G U P D 3
H80E H 0.144377 0.664748 -0.018638 0.127 Uiso 0.121(3) 1 calc R U P D 3
C81E C 0.0843(19) 0.6344(18) 0.0585(16) 0.102(3) Uani 0.121(3) 1 d G U P D 3
H81E H 0.030148 0.659878 0.049496 0.122 Uiso 0.121(3) 1 calc R U P D 3
C82E C 0.0956(17) 0.5943(19) 0.1121(15) 0.104(2) Uani 0.121(3) 1 d DG U P D 3
H82E H 0.049221 0.592278 0.139784 0.124 Uiso 0.121(3) 1 calc R U P D 3
C83E C 0.187(3) 0.519(2) 0.1854(15) 0.109(4) Uani 0.121(3) 1 d D U P D 3
H83M H 0.246945 0.506015 0.190688 0.164 Uiso 0.121(3) 1 calc R U P D 3
H83N H 0.164668 0.474571 0.190477 0.164 Uiso 0.121(3) 1 calc R U P D 3
H83O H 0.158602 0.552181 0.214067 0.164 Uiso 0.121(3) 1 calc R U P D 3
N1_1 N 1.08054(15) 0.12548(13) 0.62697(11) 0.0384(6) Uani 1 1 d . . . . .
N2_1 N 0.39451(15) 0.24238(14) 0.77873(12) 0.0420(6) Uani 1 1 d . . . . .
O1_1 O 1.05120(14) 0.15037(12) 0.53304(10) 0.0478(5) Uani 1 1 d . . . . .
O2_1 O 1.10996(13) 0.09689(13) 0.72072(10) 0.0465(5) Uani 1 1 d . . . . .
O3_1 O 0.36101(13) 0.27015(12) 0.68598(11) 0.0479(5) Uani 1 1 d . . . . .
O4_1 O 0.42789(15) 0.21185(16) 0.87168(11) 0.0616(7) Uani 1 1 d . . . . .
C1_1 C 1.0256(2) 0.14499(16) 0.58394(14) 0.0403(7) Uani 1 1 d . . . . .
C2_1 C 0.93552(19) 0.16036(16) 0.60398(14) 0.0380(6) Uani 1 1 d . . . . .
C3_1 C 0.8776(2) 0.19066(18) 0.56523(14) 0.0436(7) Uani 1 1 d . . . . .
H3_1 H 0.895371 0.201320 0.525616 0.052 Uiso 1 1 calc R U . . .
C4_1 C 0.7930(2) 0.20585(18) 0.58353(14) 0.0429(7) Uani 1 1 d . . . . .
H4_1 H 0.754200 0.228097 0.556210 0.051 Uiso 1 1 calc R U . . .
C5_1 C 0.76405(18) 0.18941(16) 0.64047(13) 0.0361(6) Uani 1 1 d . . . . .
C6_1 C 0.67506(18) 0.20527(15) 0.66076(13) 0.0355(6) Uani 1 1 d . . . . .
C7_1 C 0.61457(19) 0.24036(17) 0.62387(14) 0.0417(7) Uani 1 1 d . . . . .
H7_1 H 0.631143 0.254969 0.584708 0.050 Uiso 1 1 calc R U . . .
C8_1 C 0.53016(19) 0.25450(17) 0.64320(15) 0.0423(7) Uani 1 1 d . . . . .
H8_1 H 0.489989 0.276742 0.616811 0.051 Uiso 1 1 calc R U . . .
C9_1 C 0.50493(18) 0.23656(16) 0.69980(14) 0.0388(7) Uani 1 1 d . . . . .
C10_1 C 0.41547(19) 0.25079(16) 0.71919(15) 0.0396(7) Uani 1 1 d . . . . .
C11_1 C 0.4509(2) 0.21440(19) 0.82045(15) 0.0468(8) Uani 1 1 d . . . . .
C12_1 C 0.53929(19) 0.18925(18) 0.79856(15) 0.0426(7) Uani 1 1 d . . . . .
C13_1 C 0.5965(2) 0.1550(2) 0.83664(15) 0.0494(8) Uani 1 1 d . . . . .
H13_1 H 0.578816 0.144788 0.876346 0.059 Uiso 1 1 calc R U . . .
C14_1 C 0.68077(19) 0.13500(19) 0.81724(14) 0.0447(7) Uani 1 1 d . . . . .
H14_1 H 0.719376 0.109799 0.843876 0.054 Uiso 1 1 calc R U . . .
C15_1 C 0.70905(18) 0.15106(16) 0.76033(13) 0.0356(6) Uani 1 1 d . . . . .
C16_1 C 0.79782(18) 0.13487(16) 0.74008(13) 0.0349(6) Uani 1 1 d . . . . .
C17_1 C 0.85859(18) 0.10122(17) 0.77706(13) 0.0378(6) Uani 1 1 d . . . . .
H17_1 H 0.842071 0.084369 0.815705 0.045 Uiso 1 1 calc R U . . .
C18_1 C 0.94282(18) 0.09169(16) 0.75881(14) 0.0381(7) Uani 1 1 d . . . . .
H18_1 H 0.982925 0.069538 0.785271 0.046 Uiso 1 1 calc R U . . .
C19_1 C 0.96853(18) 0.11394(15) 0.70300(13) 0.0356(6) Uani 1 1 d . . . . .
C20_1 C 1.05791(18) 0.11078(16) 0.68583(14) 0.0379(7) Uani 1 1 d . . . . .
C21_1 C 0.90924(18) 0.14319(15) 0.66253(13) 0.0343(6) Uani 1 1 d . . . . .
C22_1 C 0.82312(17) 0.15558(15) 0.68132(13) 0.0335(6) Uani 1 1 d . . . . .
C23_1 C 0.65032(18) 0.18610(16) 0.71982(13) 0.0355(6) Uani 1 1 d . . . . .
C24_1 C 0.56453(18) 0.20380(16) 0.73952(14) 0.0370(6) Uani 1 1 d . . . . .
C25_1 C 1.16915(19) 0.11609(17) 0.61039(15) 0.0420(7) Uani 1 1 d . . . . .
C26_1 C 1.2166(2) 0.04471(17) 0.60827(15) 0.0433(7) Uani 1 1 d . . . . .
C27_1 C 1.3025(2) 0.03523(19) 0.59805(17) 0.0519(9) Uani 1 1 d . . . . .
H27_1 H 1.335731 -0.012771 0.596136 0.062 Uiso 1 1 calc R U . . .
C28_1 C 1.3401(2) 0.0950(2) 0.59061(18) 0.0569(10) Uani 1 1 d . . . . .
H28_1 H 1.398967 0.087858 0.583843 0.068 Uiso 1 1 calc R U . . .
C29_1 C 1.2920(2) 0.16539(19) 0.59303(18) 0.0555(9) Uani 1 1 d . . . . .
H29_1 H 1.318231 0.206168 0.587642 0.067 Uiso 1 1 calc R U . . .
C30_1 C 1.20584(19) 0.17692(17) 0.60327(15) 0.0449(8) Uani 1 1 d . . . . .
C31_1 C 1.1779(2) -0.02127(17) 0.62018(15) 0.0435(7) Uani 1 1 d D . . . .
C32_1 C 1.1292(2) -0.03950(18) 0.58230(16) 0.0502(8) Uani 1 1 d D . . . .
H32_1 H 1.117419 -0.008484 0.547640 0.060 Uiso 1 1 calc R U . . .
C33_1 C 1.0971(2) -0.10317(18) 0.59441(16) 0.0515(8) Uani 1 1 d D . . . .
H33_1 H 1.064176 -0.114732 0.567537 0.062 Uiso 1 1 calc R U . . .
C34_1 C 1.1122(2) -0.14966(17) 0.64442(15) 0.0464(8) Uani 1 1 d D . . . .
C35_1 C 1.1601(2) -0.13003(19) 0.68248(16) 0.0533(9) Uani 1 1 d D . . . .
H35_1 H 1.170562 -0.160334 0.717645 0.064 Uiso 1 1 calc R U . . .
C36_1 C 1.1932(2) -0.06726(19) 0.67075(17) 0.0539(9) Uani 1 1 d D . . . .
H36_1 H 1.226514 -0.055879 0.697488 0.065 Uiso 1 1 calc R U . . .
C37_1 C 1.0745(3) -0.21829(19) 0.66087(16) 0.0553(9) Uani 1 1 d D . . . .
C38_1 C 1.0037(3) -0.2005(2) 0.7086(2) 0.0783(13) Uani 1 1 d D . . . .
H38A_1 H 0.959873 -0.160812 0.693492 0.118 Uiso 1 1 calc R U . . .
H38B_1 H 1.025274 -0.185053 0.741407 0.118 Uiso 1 1 calc R U . . .
H38C_1 H 0.980848 -0.244222 0.721459 0.118 Uiso 1 1 calc R U . . .
C39_1 C 1.0418(3) -0.2417(2) 0.60918(19) 0.0759(13) Uani 1 1 d D . . . .
H39A_1 H 1.087221 -0.252024 0.578648 0.114 Uiso 1 1 calc R U . . .
H39B_1 H 0.997547 -0.202080 0.594380 0.114 Uiso 1 1 calc R U . . .
H39C_1 H 1.019517 -0.285878 0.621326 0.114 Uiso 1 1 calc R U . . .
C40_1 C 1.1403(3) -0.2833(2) 0.68460(18) 0.0667(11) Uani 1 1 d D . . . .
H40A_1 H 1.157628 -0.272012 0.720591 0.100 Uiso 1 1 calc R U . . .
H40B_1 H 1.188591 -0.292112 0.656025 0.100 Uiso 1 1 calc R U . . .
H40C_1 H 1.116486 -0.327253 0.692319 0.100 Uiso 1 1 calc R U . . .
C41_1 C 1.15779(19) 0.25363(17) 0.60989(16) 0.0439(7) Uani 1 1 d . . . . .
C42_1 C 1.1672(2) 0.28784(19) 0.65762(18) 0.0529(9) Uani 1 1 d . . . . .
H42_1 H 1.199539 0.260645 0.687257 0.063 Uiso 1 1 calc R U . . .
C43_1 C 1.1303(2) 0.36054(18) 0.66263(17) 0.0517(9) Uani 1 1 d . . . . .
H43_1 H 1.137440 0.382074 0.695918 0.062 Uiso 1 1 calc R U . . .
C44_1 C 1.08284(19) 0.40318(16) 0.62029(15) 0.0413(7) Uani 1 1 d . . . . .
C45_1 C 1.0724(2) 0.36855(17) 0.57336(15) 0.0441(7) Uani 1 1 d . . . . .
H45_1 H 1.039895 0.395765 0.543798 0.053 Uiso 1 1 calc R U . . .
C46_1 C 1.1084(2) 0.29469(17) 0.56846(15) 0.0458(8) Uani 1 1 d . . . . .
H46_1 H 1.098814 0.272332 0.536249 0.055 Uiso 1 1 calc R U . . .
C47_1 C 1.0483(2) 0.48524(17) 0.62575(16) 0.0471(8) Uani 1 1 d . . . . .
C48_1 C 1.1226(3) 0.52398(19) 0.6231(2) 0.0644(11) Uani 1 1 d . . . . .
H48A_1 H 1.157219 0.516359 0.586626 0.097 Uiso 1 1 calc R U . . .
H48B_1 H 1.155979 0.503381 0.655680 0.097 Uiso 1 1 calc R U . . .
H48C_1 H 1.101408 0.576654 0.625497 0.097 Uiso 1 1 calc R U . . .
C49_1 C 0.9965(3) 0.5223(2) 0.57691(19) 0.0627(10) Uani 1 1 d . . . . .
H49A_1 H 0.947943 0.500100 0.577765 0.094 Uiso 1 1 calc R U . . .
H49B_1 H 1.030006 0.515984 0.539820 0.094 Uiso 1 1 calc R U . . .
H49C_1 H 0.977788 0.574676 0.581460 0.094 Uiso 1 1 calc R U . . .
C50_1 C 0.9957(3) 0.4955(2) 0.68312(19) 0.0698(11) Uani 1 1 d . . . . .
H50A_1 H 1.028549 0.470490 0.714953 0.105 Uiso 1 1 calc R U . . .
H50B_1 H 0.946388 0.474581 0.683455 0.105 Uiso 1 1 calc R U . . .
H50C_1 H 0.978389 0.547917 0.687897 0.105 Uiso 1 1 calc R U . . .
C51_1 C 0.30617(19) 0.25922(18) 0.79741(15) 0.0445(7) Uani 1 1 d . . . . .
C52_1 C 0.2637(2) 0.20166(19) 0.80519(17) 0.0494(8) Uani 1 1 d D . . . .
C53_1 C 0.1776(2) 0.2188(2) 0.81727(19) 0.0581(10) Uani 1 1 d . . . . .
H53_1 H 0.147190 0.180721 0.822189 0.070 Uiso 1 1 calc R U . . .
C54_1 C 0.1358(2) 0.2903(2) 0.82217(19) 0.0595(10) Uani 1 1 d . . . . .
H54_1 H 0.077126 0.301170 0.830513 0.071 Uiso 1 1 calc R U . . .
C55_1 C 0.1793(2) 0.3462(2) 0.81498(17) 0.0527(9) Uani 1 1 d . . . . .
H55_1 H 0.149964 0.395239 0.818681 0.063 Uiso 1 1 calc R U . . .
C56_1 C 0.2655(2) 0.33190(19) 0.80237(16) 0.0472(8) Uani 1 1 d D . . . .
C57A_1 C 0.3102(17) 0.1240(6) 0.8020(6) 0.044(2) Uani 0.562(12) 1 d D U P E 1
C58A_1 C 0.3479(6) 0.0839(5) 0.8484(4) 0.055(2) Uani 0.562(12) 1 d D U P E 1
H58A_1 H 0.349036 0.106879 0.882221 0.066 Uiso 0.562(12) 1 calc R U P E 1
C59A_1 C 0.3847(5) 0.0094(5) 0.8465(4) 0.058(2) Uani 0.562(12) 1 d D U P E 1
H59A_1 H 0.414696 -0.016363 0.877757 0.069 Uiso 0.562(12) 1 calc R U P E 1
C60A_1 C 0.3782(14) -0.0274(6) 0.7998(6) 0.057(3) Uani 0.562(12) 1 d D U P E 1
C61A_1 C 0.3440(9) 0.0155(6) 0.7528(5) 0.058(3) Uani 0.562(12) 1 d D U P E 1
H61A_1 H 0.345972 -0.006694 0.718116 0.070 Uiso 0.562(12) 1 calc R U P E 1
C62A_1 C 0.3067(6) 0.0897(6) 0.7534(5) 0.051(2) Uani 0.562(12) 1 d D U P E 1
H62A_1 H 0.279422 0.116092 0.721140 0.061 Uiso 0.562(12) 1 calc R U P E 1
C63A_1 C 0.4091(7) -0.1109(6) 0.7977(5) 0.073(3) Uani 0.562(12) 1 d D U P E 1
C64A_1 C 0.4552(12) -0.1279(9) 0.7396(6) 0.152(7) Uani 0.562(12) 1 d D U P E 1
H64A_1 H 0.503941 -0.105388 0.733238 0.229 Uiso 0.562(12) 1 calc R U P E 1
H64B_1 H 0.418190 -0.108096 0.708876 0.229 Uiso 0.562(12) 1 calc R U P E 1
H64C_1 H 0.473175 -0.181134 0.739067 0.229 Uiso 0.562(12) 1 calc R U P E 1
C65A_1 C 0.3337(6) -0.1479(5) 0.8097(7) 0.093(4) Uani 0.562(12) 1 d D U P E 1
H65A_1 H 0.297057 -0.131467 0.778370 0.140 Uiso 0.562(12) 1 calc R U P E 1
H65B_1 H 0.303092 -0.134447 0.846531 0.140 Uiso 0.562(12) 1 calc R U P E 1
H65C_1 H 0.353138 -0.201276 0.811749 0.140 Uiso 0.562(12) 1 calc R U P E 1
C66A_1 C 0.4677(7) -0.1448(5) 0.8443(5) 0.093(3) Uani 0.562(12) 1 d D U P E 1
H66A_1 H 0.437628 -0.139205 0.882621 0.139 Uiso 0.562(12) 1 calc R U P E 1
H66B_1 H 0.514567 -0.119935 0.840300 0.139 Uiso 0.562(12) 1 calc R U P E 1
H66C_1 H 0.488719 -0.197043 0.839903 0.139 Uiso 0.562(12) 1 calc R U P E 1
C57B_1 C 0.303(2) 0.1214(8) 0.8006(7) 0.047(5) Uani 0.438(12) 1 d D U P E 2
C58B_1 C 0.3155(9) 0.0735(6) 0.8500(5) 0.063(3) Uani 0.438(12) 1 d D U P E 2
H58B_1 H 0.300574 0.091451 0.886802 0.075 Uiso 0.438(12) 1 calc R U P E 2
C59B_1 C 0.3500(10) -0.0013(6) 0.8468(5) 0.073(4) Uani 0.438(12) 1 d D U P E 2
H59B_1 H 0.351599 -0.034266 0.881132 0.088 Uiso 0.438(12) 1 calc R U P E 2
C60B_1 C 0.3817(15) -0.0277(7) 0.7944(6) 0.044(3) Uani 0.438(12) 1 d D U P E 2
C61B_1 C 0.3671(12) 0.0194(7) 0.7456(6) 0.053(4) Uani 0.438(12) 1 d D U P E 2
H61B_1 H 0.379900 0.000887 0.708839 0.063 Uiso 0.438(12) 1 calc R U P E 2
C62B_1 C 0.3340(10) 0.0936(8) 0.7483(6) 0.061(4) Uani 0.438(12) 1 d D U P E 2
H62B_1 H 0.332542 0.126108 0.713666 0.073 Uiso 0.438(12) 1 calc R U P E 2
C63B_1 C 0.4231(7) -0.1096(6) 0.7944(5) 0.046(2) Uani 0.438(12) 1 d D U P E 2
C64B_1 C 0.4284(7) -0.1348(7) 0.7350(4) 0.043(2) Uani 0.438(12) 1 d D U P E 2
H64D_1 H 0.462085 -0.106971 0.707665 0.064 Uiso 0.438(12) 1 calc R U P E 2
H64E_1 H 0.372268 -0.126703 0.722330 0.064 Uiso 0.438(12) 1 calc R U P E 2
H64F_1 H 0.454121 -0.187201 0.736485 0.064 Uiso 0.438(12) 1 calc R U P E 2
C65B_1 C 0.3704(9) -0.1521(6) 0.8369(5) 0.071(4) Uani 0.438(12) 1 d D U P E 2
H65D_1 H 0.315167 -0.145663 0.823135 0.107 Uiso 0.438(12) 1 calc R U P E 2
H65E_1 H 0.364796 -0.133754 0.874920 0.107 Uiso 0.438(12) 1 calc R U P E 2
H65F_1 H 0.397204 -0.204271 0.840004 0.107 Uiso 0.438(12) 1 calc R U P E 2
C66B_1 C 0.5109(6) -0.1228(6) 0.8137(5) 0.065(3) Uani 0.438(12) 1 d D U P E 2
H66D_1 H 0.508001 -0.107268 0.852521 0.098 Uiso 0.438(12) 1 calc R U P E 2
H66E_1 H 0.544383 -0.094566 0.786516 0.098 Uiso 0.438(12) 1 calc R U P E 2
H66F_1 H 0.536589 -0.175188 0.814441 0.098 Uiso 0.438(12) 1 calc R U P E 2
C67A_1 C 0.3078(10) 0.3959(7) 0.7895(6) 0.041(2) Uani 0.620(7) 1 d D U P F 1
C68A_1 C 0.3734(6) 0.4027(5) 0.8191(3) 0.0431(17) Uani 0.620(7) 1 d D U P F 1
H68A_1 H 0.396154 0.363949 0.846623 0.052 Uiso 0.620(7) 1 calc R U P F 1
C69A_1 C 0.4067(4) 0.4662(4) 0.8089(3) 0.0441(14) Uani 0.620(7) 1 d D U P F 1
H69A_1 H 0.451366 0.469587 0.829946 0.053 Uiso 0.620(7) 1 calc R U P F 1
C70A_1 C 0.3761(4) 0.5242(3) 0.7690(3) 0.0442(14) Uani 0.620(7) 1 d D U P F 1
C71A_1 C 0.3089(4) 0.5177(4) 0.7411(3) 0.0455(15) Uani 0.620(7) 1 d D U P F 1
H71A_1 H 0.285469 0.556874 0.714124 0.055 Uiso 0.620(7) 1 calc R U P F 1
C72A_1 C 0.2747(6) 0.4556(5) 0.7515(5) 0.0453(18) Uani 0.620(7) 1 d D U P F 1
H72A_1 H 0.227661 0.453866 0.732178 0.054 Uiso 0.620(7) 1 calc R U P F 1
C73A_1 C 0.4128(3) 0.5941(3) 0.7564(3) 0.0504(14) Uani 0.620(7) 1 d D U P F 1
C74A_1 C 0.4903(5) 0.5885(4) 0.7861(4) 0.065(2) Uani 0.620(7) 1 d D U P F 1
H74A_1 H 0.533166 0.547443 0.772913 0.097 Uiso 0.620(7) 1 calc R U P F 1
H74B_1 H 0.477675 0.580325 0.828039 0.097 Uiso 0.620(7) 1 calc R U P F 1
H74C_1 H 0.510438 0.634201 0.776565 0.097 Uiso 0.620(7) 1 calc R U P F 1
C75A_1 C 0.4351(4) 0.6085(3) 0.6908(3) 0.0614(17) Uani 0.620(7) 1 d D U P F 1
H75A_1 H 0.384619 0.616804 0.670480 0.092 Uiso 0.620(7) 1 calc R U P F 1
H75B_1 H 0.475091 0.565878 0.677162 0.092 Uiso 0.620(7) 1 calc R U P F 1
H75C_1 H 0.459781 0.651914 0.683008 0.092 Uiso 0.620(7) 1 calc R U P F 1
C76A_1 C 0.3459(4) 0.6593(3) 0.7760(4) 0.078(2) Uani 0.620(7) 1 d D U P F 1
H76A_1 H 0.332772 0.651853 0.818030 0.117 Uiso 0.620(7) 1 calc R U P F 1
H76B_1 H 0.295514 0.662965 0.756480 0.117 Uiso 0.620(7) 1 calc R U P F 1
H76C_1 H 0.366619 0.704633 0.766193 0.117 Uiso 0.620(7) 1 calc R U P F 1
C67B_1 C 0.3113(19) 0.3924(12) 0.8012(11) 0.056(4) Uani 0.380(7) 1 d D U P F 2
C68B_1 C 0.3659(11) 0.3948(8) 0.8410(7) 0.059(4) Uani 0.380(7) 1 d D U P F 2
H68B_1 H 0.377508 0.355314 0.870519 0.071 Uiso 0.380(7) 1 calc R U P F 2
C69B_1 C 0.4046(8) 0.4544(6) 0.8387(7) 0.065(3) Uani 0.380(7) 1 d D U P F 2
H69B_1 H 0.442299 0.454540 0.866446 0.078 Uiso 0.380(7) 1 calc R U P F 2
C70B_1 C 0.3887(8) 0.5133(6) 0.7966(6) 0.061(3) Uani 0.380(7) 1 d D U P F 2
C71B_1 C 0.3367(9) 0.5091(8) 0.7553(7) 0.068(3) Uani 0.380(7) 1 d D U P F 2
H71B_1 H 0.326247 0.547949 0.725118 0.081 Uiso 0.380(7) 1 calc R U P F 2
C72B_1 C 0.2991(11) 0.4487(9) 0.7569(10) 0.062(4) Uani 0.380(7) 1 d D U P F 2
H72B_1 H 0.264980 0.446503 0.727408 0.074 Uiso 0.380(7) 1 calc R U P F 2
C73B_1 C 0.4268(7) 0.5812(6) 0.7980(6) 0.080(3) Uani 0.380(7) 1 d D U P F 2
C74B_1 C 0.5208(7) 0.5571(9) 0.8000(10) 0.111(6) Uani 0.380(7) 1 d D U P F 2
H74D_1 H 0.545327 0.534491 0.764710 0.166 Uiso 0.380(7) 1 calc R U P F 2
H74E_1 H 0.533132 0.521445 0.833846 0.166 Uiso 0.380(7) 1 calc R U P F 2
H74F_1 H 0.544382 0.599897 0.802810 0.166 Uiso 0.380(7) 1 calc R U P F 2
C75B_1 C 0.4065(13) 0.6352(8) 0.7448(7) 0.124(6) Uani 0.380(7) 1 d D U P F 2
H75D_1 H 0.433318 0.676726 0.744968 0.185 Uiso 0.380(7) 1 calc R U P F 2
H75E_1 H 0.346145 0.652954 0.745396 0.185 Uiso 0.380(7) 1 calc R U P F 2
H75F_1 H 0.427122 0.610552 0.709757 0.185 Uiso 0.380(7) 1 calc R U P F 2
C76B_1 C 0.3917(8) 0.6189(7) 0.8525(6) 0.091(4) Uani 0.380(7) 1 d D U P F 2
H76D_1 H 0.400754 0.583183 0.886659 0.136 Uiso 0.380(7) 1 calc R U P F 2
H76E_1 H 0.331887 0.638600 0.850741 0.136 Uiso 0.380(7) 1 calc R U P F 2
H76F_1 H 0.419817 0.658955 0.854974 0.136 Uiso 0.380(7) 1 calc R U P F 2
N1_2 N 0.31170(15) 0.54298(14) 0.43665(11) 0.0379(5) Uani 1 1 d . . . . .
N2_2 N 0.15306(16) 0.84741(14) 0.00050(11) 0.0397(6) Uani 1 1 d . . . . .
O1_2 O 0.44916(13) 0.52144(13) 0.40486(10) 0.0481(5) Uani 1 1 d . . . . .
O2_2 O 0.17463(14) 0.56943(14) 0.46979(10) 0.0506(6) Uani 1 1 d . . . . .
O3_2 O 0.28936(16) 0.81835(16) -0.03311(11) 0.0638(7) Uani 1 1 d . . . . .
O4_2 O 0.01687(13) 0.87600(12) 0.03428(10) 0.0452(5) Uani 1 1 d . . . . .
C1_2 C 0.37788(19) 0.54930(17) 0.39439(14) 0.0397(7) Uani 1 1 d . . . . .
C2_2 C 0.35598(18) 0.58798(16) 0.33792(13) 0.0364(6) Uani 1 1 d . . . . .
C3_2 C 0.41785(19) 0.59516(16) 0.29462(14) 0.0395(7) Uani 1 1 d . . . . .
H3_2 H 0.474433 0.576967 0.301945 0.047 Uiso 1 1 calc R U . . .
C4_2 C 0.39830(19) 0.62882(17) 0.24020(14) 0.0402(7) Uani 1 1 d . . . . .
H4_2 H 0.442096 0.632793 0.210762 0.048 Uiso 1 1 calc R U . . .
C5_2 C 0.31656(18) 0.65688(16) 0.22750(14) 0.0368(6) Uani 1 1 d . . . . .
C6_2 C 0.29577(18) 0.69200(16) 0.17035(14) 0.0383(7) Uani 1 1 d . . . . .
C7_2 C 0.3553(2) 0.69629(19) 0.12385(15) 0.0482(8) Uani 1 1 d . . . . .
H7_2 H 0.411453 0.672585 0.128727 0.058 Uiso 1 1 calc R U . . .
C8_2 C 0.3360(2) 0.73375(19) 0.07072(16) 0.0507(8) Uani 1 1 d . . . . .
H8_2 H 0.378567 0.735189 0.039962 0.061 Uiso 1 1 calc R U . . .
C9_2 C 0.2550(2) 0.76904(17) 0.06224(14) 0.0429(7) Uani 1 1 d . . . . .
C10_2 C 0.2363(2) 0.81194(18) 0.00645(15) 0.0460(8) Uani 1 1 d . . . . .
C11_2 C 0.08752(19) 0.84323(16) 0.04312(14) 0.0388(7) Uani 1 1 d . . . . .
C12_2 C 0.10825(18) 0.79958(15) 0.09800(14) 0.0372(6) Uani 1 1 d . . . . .
C13_2 C 0.04588(19) 0.79302(16) 0.14141(14) 0.0405(7) Uani 1 1 d . . . . .
H13_2 H -0.010141 0.815588 0.135026 0.049 Uiso 1 1 calc R U . . .
C14_2 C 0.06407(18) 0.75376(17) 0.19441(14) 0.0393(7) Uani 1 1 d . . . . .
H14_2 H 0.019889 0.749191 0.223409 0.047 Uiso 1 1 calc R U . . .
C15_2 C 0.14544(18) 0.72091(15) 0.20614(13) 0.0357(6) Uani 1 1 d . . . . .
C16_2 C 0.16590(18) 0.68312(16) 0.26281(14) 0.0365(6) Uani 1 1 d . . . . .
C17_2 C 0.10565(19) 0.67738(17) 0.30883(14) 0.0407(7) Uani 1 1 d . . . . .
H17_2 H 0.048810 0.697373 0.303113 0.049 Uiso 1 1 calc R U . . .
C18_2 C 0.12657(19) 0.64317(17) 0.36284(14) 0.0419(7) Uani 1 1 d . . . . .
H18_2 H 0.084023 0.640536 0.393446 0.050 Uiso 1 1 calc R U . . .
C19_2 C 0.20809(18) 0.61304(16) 0.37264(13) 0.0378(6) Uani 1 1 d . . . . .
C20_2 C 0.22769(19) 0.57486(17) 0.42997(14) 0.0409(7) Uani 1 1 d . . . . .
C21_2 C 0.27162(18) 0.61734(15) 0.32756(13) 0.0347(6) Uani 1 1 d . . . . .
C22_2 C 0.25117(18) 0.65216(15) 0.27232(13) 0.0350(6) Uani 1 1 d . . . . .
C23_2 C 0.21094(18) 0.72561(16) 0.16133(14) 0.0374(6) Uani 1 1 d . . . . .
C24_2 C 0.19138(19) 0.76462(16) 0.10715(14) 0.0384(7) Uani 1 1 d . . . . .
C25_2 C 0.32836(19) 0.49704(17) 0.49010(14) 0.0397(7) Uani 1 1 d . . . . .
C26_2 C 0.34929(18) 0.52703(17) 0.53655(14) 0.0404(7) Uani 1 1 d . . . . .
C27_2 C 0.3565(2) 0.48361(19) 0.58909(15) 0.0465(8) Uani 1 1 d . . . . .
H27_2 H 0.372703 0.502035 0.621118 0.056 Uiso 1 1 calc R U . . .
C28_2 C 0.3402(2) 0.4138(2) 0.59525(16) 0.0518(8) Uani 1 1 d . . . . .
H28_2 H 0.342655 0.385658 0.631945 0.062 Uiso 1 1 calc R U . . .
C29_2 C 0.3206(2) 0.38471(19) 0.54855(16) 0.0502(8) Uani 1 1 d . . . . .
H29_2 H 0.310106 0.336540 0.553313 0.060 Uiso 1 1 calc R U . . .
C30_2 C 0.31601(19) 0.42495(18) 0.49472(15) 0.0444(7) Uani 1 1 d . . . . .
C31_2 C 0.36601(18) 0.60259(17) 0.53146(13) 0.0376(6) Uani 1 1 d D . . . .
C32_2 C 0.44491(19) 0.61481(17) 0.51223(14) 0.0418(7) Uani 1 1 d D . . . .
H32_2 H 0.486962 0.575805 0.498684 0.050 Uiso 1 1 calc R U . . .
C33_2 C 0.4627(2) 0.68336(18) 0.51266(15) 0.0455(7) Uani 1 1 d D . . . .
H33_2 H 0.517156 0.690381 0.499623 0.055 Uiso 1 1 calc R U . . .
C34_2 C 0.4030(2) 0.74219(18) 0.53166(14) 0.0463(8) Uani 1 1 d D . . . .
C35_2 C 0.3241(2) 0.73010(19) 0.54983(15) 0.0505(8) Uani 1 1 d D . . . .
H35_2 H 0.281802 0.769450 0.562550 0.061 Uiso 1 1 calc R U . . .
C36_2 C 0.3058(2) 0.66149(18) 0.54980(14) 0.0459(7) Uani 1 1 d D . . . .
H36_2 H 0.251156 0.654674 0.562526 0.055 Uiso 1 1 calc R U . . .
C37_2 C 0.4231(3) 0.8173(2) 0.53494(17) 0.0607(10) Uani 1 1 d D . . . .
C38_2 C 0.5089(4) 0.8225(3) 0.5050(2) 0.099(2) Uani 1 1 d D . . . .
H38A_2 H 0.551885 0.788191 0.526120 0.148 Uiso 1 1 calc R U . . .
H38B_2 H 0.517251 0.872602 0.504652 0.148 Uiso 1 1 calc R U . . .
H38C_2 H 0.512733 0.810002 0.465192 0.148 Uiso 1 1 calc R U . . .
C39_2 C 0.3571(4) 0.8781(2) 0.5052(2) 0.0865(16) Uani 1 1 d D . . . .
H39A_2 H 0.354017 0.867253 0.465686 0.130 Uiso 1 1 calc R U . . .
H39B_2 H 0.372901 0.925606 0.504056 0.130 Uiso 1 1 calc R U . . .
H39C_2 H 0.302733 0.879960 0.527186 0.130 Uiso 1 1 calc R U . . .
C40_2 C 0.4223(3) 0.8286(2) 0.59849(18) 0.0646(10) Uani 1 1 d D . . . .
H40A_2 H 0.366151 0.830030 0.617595 0.097 Uiso 1 1 calc R U . . .
H40B_2 H 0.438545 0.875036 0.601374 0.097 Uiso 1 1 calc R U . . .
H40C_2 H 0.461570 0.788057 0.617371 0.097 Uiso 1 1 calc R U . . .
C41_2 C 0.2996(2) 0.39226(17) 0.44366(15) 0.0454(7) Uani 1 1 d . . . . .
C42_2 C 0.3587(2) 0.3822(2) 0.39667(17) 0.0572(9) Uani 1 1 d . . . . .
H42_2 H 0.409660 0.397447 0.396933 0.069 Uiso 1 1 calc R U . . .
C43_2 C 0.3446(2) 0.3504(2) 0.34945(18) 0.0581(10) Uani 1 1 d . . . . .
H43_2 H 0.386288 0.344425 0.317905 0.070 Uiso 1 1 calc R U . . .
C44_2 C 0.2712(2) 0.32673(18) 0.34670(17) 0.0506(9) Uani 1 1 d D . . . .
C45_2 C 0.2133(2) 0.3365(2) 0.3939(2) 0.0640(11) Uani 1 1 d . . . . .
H45_2 H 0.162741 0.320451 0.393980 0.077 Uiso 1 1 calc R U . . .
C46_2 C 0.2265(2) 0.3688(2) 0.44105(18) 0.0575(10) Uani 1 1 d . . . . .
H46_2 H 0.184462 0.375076 0.472373 0.069 Uiso 1 1 calc R U . . .
C47A_2 C 0.2555(6) 0.2927(5) 0.2931(4) 0.053(3) Uani 0.582(7) 1 d D U P G 1
C48A_2 C 0.3233(5) 0.2920(6) 0.2422(4) 0.080(3) Uani 0.582(7) 1 d D U P G 1
H48A_2 H 0.329836 0.342238 0.229659 0.120 Uiso 0.582(7) 1 calc R U P G 1
H48B_2 H 0.307077 0.270978 0.209960 0.120 Uiso 0.582(7) 1 calc R U P G 1
H48C_2 H 0.376085 0.262192 0.254588 0.120 Uiso 0.582(7) 1 calc R U P G 1
C49A_2 C 0.1725(4) 0.3332(4) 0.2683(3) 0.065(2) Uani 0.582(7) 1 d D U P G 1
H49A_2 H 0.126654 0.333233 0.298735 0.098 Uiso 0.582(7) 1 calc R U P G 1
H49B_2 H 0.162573 0.308123 0.236187 0.098 Uiso 0.582(7) 1 calc R U P G 1
H49C_2 H 0.175892 0.383904 0.254203 0.098 Uiso 0.582(7) 1 calc R U P G 1
C50A_2 C 0.2458(7) 0.2135(4) 0.3112(4) 0.084(3) Uani 0.582(7) 1 d D U P G 1
H50A_2 H 0.298952 0.183459 0.322842 0.126 Uiso 0.582(7) 1 calc R U P G 1
H50B_2 H 0.229280 0.193569 0.278527 0.126 Uiso 0.582(7) 1 calc R U P G 1
H50C_2 H 0.203110 0.212747 0.343808 0.126 Uiso 0.582(7) 1 calc R U P G 1
C47B_2 C 0.2570(8) 0.2895(7) 0.2964(6) 0.067(6) Uani 0.418(7) 1 d D U P G 2
C48B_2 C 0.2529(9) 0.3500(8) 0.2467(5) 0.092(4) Uani 0.418(7) 1 d D U P G 2
H48D_2 H 0.308204 0.361264 0.236767 0.138 Uiso 0.418(7) 1 calc R U P G 2
H48E_2 H 0.213458 0.394050 0.258374 0.138 Uiso 0.418(7) 1 calc R U P G 2
H48F_2 H 0.234523 0.333842 0.213027 0.138 Uiso 0.418(7) 1 calc R U P G 2
C49B_2 C 0.1749(7) 0.2644(7) 0.3065(6) 0.086(4) Uani 0.418(7) 1 d D U P G 2
H49D_2 H 0.177130 0.226342 0.339298 0.130 Uiso 0.418(7) 1 calc R U P G 2
H49E_2 H 0.164851 0.244564 0.271707 0.130 Uiso 0.418(7) 1 calc R U P G 2
H49F_2 H 0.129644 0.306240 0.314983 0.130 Uiso 0.418(7) 1 calc R U P G 2
C50B_2 C 0.3290(7) 0.2251(8) 0.2885(7) 0.095(5) Uani 0.418(7) 1 d D U P G 2
H50D_2 H 0.381462 0.242083 0.283954 0.143 Uiso 0.418(7) 1 calc R U P G 2
H50E_2 H 0.323662 0.202485 0.253812 0.143 Uiso 0.418(7) 1 calc R U P G 2
H50F_2 H 0.328618 0.188854 0.322416 0.143 Uiso 0.418(7) 1 calc R U P G 2
C51_2 C 0.13776(19) 0.89894(17) -0.05063(13) 0.0397(7) Uani 1 1 d . . . . .
C52_2 C 0.14933(19) 0.96990(17) -0.04781(14) 0.0395(7) Uani 1 1 d . . . . .
C53_2 C 0.1444(2) 1.01797(18) -0.09812(15) 0.0455(7) Uani 1 1 d . . . . .
H53_2 H 0.151463 1.066631 -0.097194 0.055 Uiso 1 1 calc R U . . .
C54_2 C 0.1294(2) 0.99583(19) -0.14951(15) 0.0473(8) Uani 1 1 d . . . . .
H54_2 H 0.128002 1.028624 -0.183918 0.057 Uiso 1 1 calc R U . . .
C55_2 C 0.1165(2) 0.92564(19) -0.15065(15) 0.0461(8) Uani 1 1 d . . . . .
H55_2 H 0.104754 0.911372 -0.185923 0.055 Uiso 1 1 calc R U . . .
C56_2 C 0.12028(19) 0.87543(17) -0.10132(14) 0.0422(7) Uani 1 1 d D . . . .
C57_2 C 0.1683(2) 0.99474(16) 0.00659(14) 0.0400(7) Uani 1 1 d . . . . .
C58_2 C 0.2475(2) 1.0036(2) 0.01295(16) 0.0545(9) Uani 1 1 d . . . . .
H58_2 H 0.291447 0.988606 -0.015763 0.065 Uiso 1 1 calc R U . . .
C59_2 C 0.2641(2) 1.0338(2) 0.06039(17) 0.0574(9) Uani 1 1 d . . . . .
H59_2 H 0.319226 1.038888 0.063494 0.069 Uiso 1 1 calc R U . . .
C60_2 C 0.2023(2) 1.05687(18) 0.10351(15) 0.0469(8) Uani 1 1 d . . . . .
C61_2 C 0.1235(2) 1.04531(18) 0.09748(14) 0.0453(7) Uani 1 1 d . . . . .
H61_2 H 0.079949 1.058787 0.126785 0.054 Uiso 1 1 calc R U . . .
C62_2 C 0.1064(2) 1.01497(17) 0.05046(14) 0.0411(7) Uani 1 1 d . . . . .
H62_2 H 0.051812 1.007883 0.048104 0.049 Uiso 1 1 calc R U . . .
C63_2 C 0.2188(2) 1.09814(19) 0.15287(15) 0.0572(9) Uani 1 1 d D . . . .
C64A_2 C 0.2923(6) 1.0516(5) 0.1828(4) 0.069(3) Uani 0.495(9) 1 d D . P H 1
H64A_2 H 0.279813 1.003846 0.197987 0.104 Uiso 0.495(9) 1 calc R U P H 1
H64B_2 H 0.302961 1.076481 0.214784 0.104 Uiso 0.495(9) 1 calc R U P H 1
H64C_2 H 0.341675 1.044355 0.154985 0.104 Uiso 0.495(9) 1 calc R U P H 1
C65A_2 C 0.1416(6) 1.1105(7) 0.1969(4) 0.075(3) Uani 0.495(9) 1 d D . P H 1
H65A_2 H 0.154326 1.132071 0.230045 0.112 Uiso 0.495(9) 1 calc R U P H 1
H65B_2 H 0.125974 1.063456 0.210228 0.112 Uiso 0.495(9) 1 calc R U P H 1
H65C_2 H 0.095284 1.143882 0.178446 0.112 Uiso 0.495(9) 1 calc R U P H 1
C66A_2 C 0.2350(8) 1.1716(4) 0.1247(4) 0.071(3) Uani 0.495(9) 1 d D . P H 1
H66A_2 H 0.282184 1.163408 0.095151 0.107 Uiso 0.495(9) 1 calc R U P H 1
H66B_2 H 0.247895 1.199261 0.154186 0.107 Uiso 0.495(9) 1 calc R U P H 1
H66C_2 H 0.185428 1.199563 0.106580 0.107 Uiso 0.495(9) 1 calc R U P H 1
C64B_2 C 0.3118(5) 1.0999(7) 0.1531(4) 0.086(4) Uani 0.505(9) 1 d D . P H 2
H64D_2 H 0.345694 1.050329 0.150281 0.129 Uiso 0.505(9) 1 calc R U P H 2
H64E_2 H 0.320669 1.117612 0.189166 0.129 Uiso 0.505(9) 1 calc R U P H 2
H64F_2 H 0.328076 1.132798 0.120058 0.129 Uiso 0.505(9) 1 calc R U P H 2
C65B_2 C 0.1912(7) 1.0640(5) 0.2122(3) 0.063(3) Uani 0.505(9) 1 d D . P H 2
H65D_2 H 0.132280 1.061944 0.213728 0.094 Uiso 0.505(9) 1 calc R U P H 2
H65E_2 H 0.198895 1.093718 0.241998 0.094 Uiso 0.505(9) 1 calc R U P H 2
H65F_2 H 0.224554 1.014163 0.219231 0.094 Uiso 0.505(9) 1 calc R U P H 2
C66B_2 C 0.1728(9) 1.1785(4) 0.1447(5) 0.085(4) Uani 0.505(9) 1 d D . P H 2
H66D_2 H 0.190003 1.200614 0.106288 0.127 Uiso 0.505(9) 1 calc R U P H 2
H66E_2 H 0.186205 1.205373 0.174484 0.127 Uiso 0.505(9) 1 calc R U P H 2
H66F_2 H 0.112632 1.181054 0.147973 0.127 Uiso 0.505(9) 1 calc R U P H 2
C67A_2 C 0.1025(9) 0.8017(6) -0.1046(9) 0.044(2) Uani 0.651(8) 1 d D U P I 1
C68A_2 C 0.1519(5) 0.7558(4) -0.1423(4) 0.0465(14) Uani 0.651(8) 1 d D U P I 1
H68A_2 H 0.198515 0.770315 -0.164237 0.056 Uiso 0.651(8) 1 calc R U P I 1
C69A_2 C 0.1340(6) 0.6881(5) -0.1484(4) 0.062(2) Uani 0.651(8) 1 d D U P I 1
H69A_2 H 0.162914 0.661084 -0.178957 0.074 Uiso 0.651(8) 1 calc R U P I 1
C70A_2 C 0.0758(6) 0.6594(4) -0.1116(4) 0.069(2) Uani 0.651(8) 1 d D U P I 1
C71A_2 C 0.0224(8) 0.7074(6) -0.0755(6) 0.066(3) Uani 0.651(8) 1 d D U P I 1
H71A_2 H -0.024351 0.692356 -0.054165 0.079 Uiso 0.651(8) 1 calc R U P I 1
C72A_2 C 0.0366(8) 0.7768(6) -0.0702(5) 0.051(2) Uani 0.651(8) 1 d D U P I 1
H72A_2 H 0.001881 0.807046 -0.043569 0.061 Uiso 0.651(8) 1 calc R U P I 1
C73A_2 C 0.0637(6) 0.5815(4) -0.1165(3) 0.090(2) Uani 0.651(8) 1 d D U P I 1
C74A_2 C 0.0530(7) 0.5730(6) -0.1786(4) 0.090(3) Uani 0.651(8) 1 d D U P I 1
H74A_2 H 0.006572 0.611139 -0.192290 0.134 Uiso 0.651(8) 1 calc R U P I 1
H74B_2 H 0.041290 0.524551 -0.180876 0.134 Uiso 0.651(8) 1 calc R U P I 1
H74C_2 H 0.104170 0.577764 -0.202950 0.134 Uiso 0.651(8) 1 calc R U P I 1
C75A_2 C -0.0130(8) 0.5665(6) -0.0771(5) 0.121(4) Uani 0.651(8) 1 d D U P I 1
H75A_2 H -0.005001 0.570379 -0.036819 0.182 Uiso 0.651(8) 1 calc R U P I 1
H75B_2 H -0.020359 0.516960 -0.080919 0.182 Uiso 0.651(8) 1 calc R U P I 1
H75C_2 H -0.062528 0.602483 -0.088632 0.182 Uiso 0.651(8) 1 calc R U P I 1
C76A_2 C 0.1412(7) 0.5240(4) -0.0979(4) 0.118(3) Uani 0.651(8) 1 d D U P I 1
H76A_2 H 0.190196 0.532148 -0.123426 0.177 Uiso 0.651(8) 1 calc R U P I 1
H76B_2 H 0.132606 0.474604 -0.100620 0.177 Uiso 0.651(8) 1 calc R U P I 1
H76C_2 H 0.149792 0.528839 -0.057864 0.177 Uiso 0.651(8) 1 calc R U P I 1
C67B_2 C 0.1114(19) 0.7981(13) -0.104(2) 0.057(5) Uani 0.349(8) 1 d D U P I 2
C68B_2 C 0.1634(13) 0.7428(10) -0.1321(11) 0.090(6) Uani 0.349(8) 1 d D U P I 2
H68B_2 H 0.215491 0.750335 -0.150507 0.108 Uiso 0.349(8) 1 calc R U P I 2
C69B_2 C 0.1405(12) 0.6754(11) -0.1344(11) 0.089(6) Uani 0.349(8) 1 d D U P I 2
H69B_2 H 0.181781 0.633637 -0.143902 0.106 Uiso 0.349(8) 1 calc R U P I 2
C70B_2 C 0.0581(11) 0.6697(8) -0.1227(9) 0.071(4) Uani 0.349(8) 1 d D U P I 2
C71B_2 C 0.0101(15) 0.7198(10) -0.0875(12) 0.072(5) Uani 0.349(8) 1 d D U P I 2
H71B_2 H -0.038818 0.709234 -0.065987 0.087 Uiso 0.349(8) 1 calc R U P I 2
C72B_2 C 0.0329(15) 0.7856(11) -0.0833(11) 0.069(6) Uani 0.349(8) 1 d D U P I 2
H72B_2 H -0.006573 0.823471 -0.065985 0.082 Uiso 0.349(8) 1 calc R U P I 2
C73B_2 C 0.0278(9) 0.6003(7) -0.1324(6) 0.086(3) Uani 0.349(8) 1 d D U P I 2
C74B_2 C 0.0889(14) 0.5577(14) -0.1763(9) 0.112(6) Uani 0.349(8) 1 d D U P I 2
H74D_2 H 0.089142 0.587402 -0.213838 0.169 Uiso 0.349(8) 1 calc R U P I 2
H74E_2 H 0.071977 0.511931 -0.180261 0.169 Uiso 0.349(8) 1 calc R U P I 2
H74F_2 H 0.144818 0.546526 -0.162945 0.169 Uiso 0.349(8) 1 calc R U P I 2
C75B_2 C 0.0292(13) 0.5503(11) -0.0745(8) 0.099(5) Uani 0.349(8) 1 d D U P I 2
H75D_2 H 0.086515 0.534905 -0.063645 0.148 Uiso 0.349(8) 1 calc R U P I 2
H75E_2 H 0.007735 0.506904 -0.079014 0.148 Uiso 0.349(8) 1 calc R U P I 2
H75F_2 H -0.005623 0.577402 -0.044182 0.148 Uiso 0.349(8) 1 calc R U P I 2
C76B_2 C -0.0582(9) 0.6235(7) -0.1558(7) 0.097(4) Uani 0.349(8) 1 d D U P I 2
H76D_2 H -0.099184 0.644714 -0.125516 0.146 Uiso 0.349(8) 1 calc R U P I 2
H76E_2 H -0.074180 0.580478 -0.167346 0.146 Uiso 0.349(8) 1 calc R U P I 2
H76F_2 H -0.056142 0.660019 -0.189373 0.146 Uiso 0.349(8) 1 calc R U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C77A C78A 1.3900 . ?
C77A C82A 1.3900 . ?
C77A C83A 1.562(9) . ?
C78A C79A 1.3900 . ?
C78A H78A 0.9500 . ?
C79A C80A 1.3900 . ?
C79A H79A 0.9500 . ?
C80A C81A 1.3900 . ?
C80A H80A 0.9500 . ?
C81A C82A 1.3900 . ?
C81A H81A 0.9500 . ?
C82A H82A 0.9500 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C77B C78B 1.3900 . ?
C77B C82B 1.3900 . ?
C77B C83B 1.514(9) . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B C80B 1.3900 . ?
C79B H79B 0.9500 . ?
C80B C81B 1.3900 . ?
C80B H80B 0.9500 . ?
C81B C82B 1.3900 . ?
C81B H81B 0.9500 . ?
C82B H82B 0.9500 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C77C C78C 1.3900 . ?
C77C C82C 1.3900 . ?
C77C C83C 1.482(9) . ?
C78C C79C 1.3900 . ?
C78C H78C 0.9500 . ?
C79C C80C 1.3900 . ?
C79C H79C 0.9500 . ?
C80C C81C 1.3900 . ?
C80C H80C 0.9500 . ?
C81C C82C 1.3900 . ?
C81C H81C 0.9500 . ?
C82C H82C 0.9500 . ?
C83C H83G 0.9800 . ?
C83C H83H 0.9800 . ?
C83C H83I 0.9800 . ?
C77D C78D 1.3900 . ?
C77D C82D 1.3900 . ?
C77D C83D 1.546(9) . ?
C78D C79D 1.3900 . ?
C78D H78D 0.9500 . ?
C79D C80D 1.3900 . ?
C79D H79D 0.9500 . ?
C80D C81D 1.3900 . ?
C80D H80D 0.9500 . ?
C81D C82D 1.3900 . ?
C81D H81D 0.9500 . ?
C82D H82D 0.9500 . ?
C83D H83J 0.9800 . ?
C83D H83K 0.9800 . ?
C83D H83L 0.9800 . ?
C77E C78E 1.3900 . ?
C77E C82E 1.3900 . ?
C77E C83E 1.509(10) . ?
C78E C79E 1.3900 . ?
C78E H78E 0.9500 . ?
C79E C80E 1.3900 . ?
C79E H79E 0.9500 . ?
C80E C81E 1.3900 . ?
C80E H80E 0.9500 . ?
C81E C82E 1.3900 . ?
C81E H81E 0.9500 . ?
C82E H82E 0.9500 . ?
C83E H83M 0.9800 . ?
C83E H83N 0.9800 . ?
C83E H83O 0.9800 . ?
N1_1 C1_1 1.393(4) . ?
N1_1 C20_1 1.394(4) . ?
N1_1 C25_1 1.451(4) . ?
N2_1 C10_1 1.393(4) . ?
N2_1 C11_1 1.399(4) . ?
N2_1 C51_1 1.453(4) . ?
O1_1 C1_1 1.216(4) . ?
O2_1 C20_1 1.217(4) . ?
O3_1 C10_1 1.220(4) . ?
O4_1 C11_1 1.213(4) . ?
C1_1 C2_1 1.486(4) . ?
C2_1 C3_1 1.375(4) . ?
C2_1 C21_1 1.408(4) . ?
C3_1 C4_1 1.392(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.384(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C22_1 1.434(4) . ?
C5_1 C6_1 1.471(4) . ?
C6_1 C7_1 1.393(4) . ?
C6_1 C23_1 1.420(4) . ?
C7_1 C8_1 1.395(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.366(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C24_1 1.417(4) . ?
C9_1 C10_1 1.473(4) . ?
C11_1 C12_1 1.486(4) . ?
C12_1 C13_1 1.371(5) . ?
C12_1 C24_1 1.407(4) . ?
C13_1 C14_1 1.399(4) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.379(4) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C23_1 1.430(4) . ?
C15_1 C16_1 1.468(4) . ?
C16_1 C17_1 1.392(4) . ?
C16_1 C22_1 1.422(4) . ?
C17_1 C18_1 1.389(4) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.370(4) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C21_1 1.414(4) . ?
C19_1 C20_1 1.478(4) . ?
C21_1 C22_1 1.419(4) . ?
C23_1 C24_1 1.421(4) . ?
C25_1 C30_1 1.393(4) . ?
C25_1 C26_1 1.399(4) . ?
C26_1 C27_1 1.388(4) . ?
C26_1 C31_1 1.501(4) . ?
C27_1 C28_1 1.385(5) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.388(5) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.391(4) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C41_1 1.501(4) . ?
C31_1 C32_1 1.381(5) . ?
C31_1 C36_1 1.388(5) . ?
C32_1 C33_1 1.399(4) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.381(5) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.387(5) . ?
C34_1 C37_1 1.542(4) . ?
C35_1 C36_1 1.393(5) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C39_1 1.526(5) . ?
C37_1 C38_1 1.533(5) . ?
C37_1 C40_1 1.537(5) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C46_1 1.384(5) . ?
C41_1 C42_1 1.393(5) . ?
C42_1 C43_1 1.380(5) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.392(5) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.387(5) . ?
C44_1 C47_1 1.537(4) . ?
C45_1 C46_1 1.397(4) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C47_1 C49_1 1.511(5) . ?
C47_1 C50_1 1.522(5) . ?
C47_1 C48_1 1.553(5) . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C49_1 H49C_1 0.9800 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 C56_1 1.395(5) . ?
C51_1 C52_1 1.399(4) . ?
C52_1 C53_1 1.394(5) . ?
C52_1 C57A_1 1.497(9) . ?
C52_1 C57B_1 1.516(11) . ?
C53_1 C54_1 1.380(5) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.384(5) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.395(5) . ?
C55_1 H55_1 0.9500 . ?
C56_1 C67B_1 1.495(12) . ?
C56_1 C67A_1 1.504(7) . ?
C57A_1 C58A_1 1.369(11) . ?
C57A_1 C62A_1 1.386(12) . ?
C58A_1 C59A_1 1.401(9) . ?
C58A_1 H58A_1 0.9500 . ?
C59A_1 C60A_1 1.387(11) . ?
C59A_1 H59A_1 0.9500 . ?
C60A_1 C61A_1 1.377(10) . ?
C60A_1 C63A_1 1.544(10) . ?
C61A_1 C62A_1 1.395(9) . ?
C61A_1 H61A_1 0.9500 . ?
C62A_1 H62A_1 0.9500 . ?
C63A_1 C64A_1 1.514(11) . ?
C63A_1 C66A_1 1.525(11) . ?
C63A_1 C65A_1 1.541(11) . ?
C64A_1 H64A_1 0.9800 . ?
C64A_1 H64B_1 0.9800 . ?
C64A_1 H64C_1 0.9800 . ?
C65A_1 H65A_1 0.9800 . ?
C65A_1 H65B_1 0.9800 . ?
C65A_1 H65C_1 0.9800 . ?
C66A_1 H66A_1 0.9800 . ?
C66A_1 H66B_1 0.9800 . ?
C66A_1 H66C_1 0.9800 . ?
C57B_1 C58B_1 1.377(12) . ?
C57B_1 C62B_1 1.388(13) . ?
C58B_1 C59B_1 1.402(11) . ?
C58B_1 H58B_1 0.9500 . ?
C59B_1 C60B_1 1.381(12) . ?
C59B_1 H59B_1 0.9500 . ?
C60B_1 C61B_1 1.365(11) . ?
C60B_1 C63B_1 1.539(10) . ?
C61B_1 C62B_1 1.388(11) . ?
C61B_1 H61B_1 0.9500 . ?
C62B_1 H62B_1 0.9500 . ?
C63B_1 C64B_1 1.507(11) . ?
C63B_1 C65B_1 1.517(11) . ?
C63B_1 C66B_1 1.529(11) . ?
C64B_1 H64D_1 0.9800 . ?
C64B_1 H64E_1 0.9800 . ?
C64B_1 H64F_1 0.9800 . ?
C65B_1 H65D_1 0.9800 . ?
C65B_1 H65E_1 0.9800 . ?
C65B_1 H65F_1 0.9800 . ?
C66B_1 H66D_1 0.9800 . ?
C66B_1 H66E_1 0.9800 . ?
C66B_1 H66F_1 0.9800 . ?
C67A_1 C68A_1 1.389(8) . ?
C67A_1 C72A_1 1.392(9) . ?
C68A_1 C69A_1 1.406(8) . ?
C68A_1 H68A_1 0.9500 . ?
C69A_1 C70A_1 1.387(8) . ?
C69A_1 H69A_1 0.9500 . ?
C70A_1 C71A_1 1.386(7) . ?
C70A_1 C73A_1 1.549(7) . ?
C71A_1 C72A_1 1.391(8) . ?
C71A_1 H71A_1 0.9500 . ?
C72A_1 H72A_1 0.9500 . ?
C73A_1 C74A_1 1.503(8) . ?
C73A_1 C76A_1 1.536(8) . ?
C73A_1 C75A_1 1.540(9) . ?
C74A_1 H74A_1 0.9800 . ?
C74A_1 H74B_1 0.9800 . ?
C74A_1 H74C_1 0.9800 . ?
C75A_1 H75A_1 0.9800 . ?
C75A_1 H75B_1 0.9800 . ?
C75A_1 H75C_1 0.9800 . ?
C76A_1 H76A_1 0.9800 . ?
C76A_1 H76B_1 0.9800 . ?
C76A_1 H76C_1 0.9800 . ?
C67B_1 C68B_1 1.380(12) . ?
C67B_1 C72B_1 1.382(13) . ?
C68B_1 C69B_1 1.401(11) . ?
C68B_1 H68B_1 0.9500 . ?
C69B_1 C70B_1 1.386(12) . ?
C69B_1 H69B_1 0.9500 . ?
C70B_1 C71B_1 1.383(12) . ?
C70B_1 C73B_1 1.550(10) . ?
C71B_1 C72B_1 1.406(12) . ?
C71B_1 H71B_1 0.9500 . ?
C72B_1 H72B_1 0.9500 . ?
C73B_1 C75B_1 1.523(13) . ?
C73B_1 C74B_1 1.524(12) . ?
C73B_1 C76B_1 1.526(12) . ?
C74B_1 H74D_1 0.9800 . ?
C74B_1 H74E_1 0.9800 . ?
C74B_1 H74F_1 0.9800 . ?
C75B_1 H75D_1 0.9800 . ?
C75B_1 H75E_1 0.9800 . ?
C75B_1 H75F_1 0.9800 . ?
C76B_1 H76D_1 0.9800 . ?
C76B_1 H76E_1 0.9800 . ?
C76B_1 H76F_1 0.9800 . ?
N1_2 C20_2 1.404(4) . ?
N1_2 C1_2 1.405(4) . ?
N1_2 C25_2 1.445(4) . ?
N2_2 C11_2 1.396(4) . ?
N2_2 C10_2 1.405(4) . ?
N2_2 C51_2 1.450(4) . ?
O1_2 C1_2 1.218(4) . ?
O2_2 C20_2 1.216(4) . ?
O3_2 C10_2 1.215(4) . ?
O4_2 C11_2 1.222(4) . ?
C1_2 C2_2 1.468(4) . ?
C2_2 C3_2 1.372(4) . ?
C2_2 C21_2 1.419(4) . ?
C3_2 C4_2 1.387(4) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C22_2 1.428(4) . ?
C5_2 C6_2 1.457(4) . ?
C6_2 C7_2 1.389(4) . ?
C6_2 C23_2 1.433(4) . ?
C7_2 C8_2 1.383(5) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.381(4) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C24_2 1.409(4) . ?
C9_2 C10_2 1.472(5) . ?
C11_2 C12_2 1.466(4) . ?
C12_2 C13_2 1.378(4) . ?
C12_2 C24_2 1.414(4) . ?
C13_2 C14_2 1.389(4) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.393(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C23_2 1.429(4) . ?
C15_2 C16_2 1.461(4) . ?
C16_2 C17_2 1.392(4) . ?
C16_2 C22_2 1.433(4) . ?
C17_2 C18_2 1.388(4) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.375(4) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C21_2 1.410(4) . ?
C19_2 C20_2 1.474(4) . ?
C21_2 C22_2 1.414(4) . ?
C23_2 C24_2 1.416(4) . ?
C25_2 C26_2 1.392(4) . ?
C25_2 C30_2 1.403(4) . ?
C26_2 C27_2 1.389(4) . ?
C26_2 C31_2 1.494(4) . ?
C27_2 C28_2 1.384(5) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.379(5) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.386(5) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C41_2 1.484(5) . ?
C31_2 C36_2 1.390(4) . ?
C31_2 C32_2 1.391(4) . ?
C32_2 C33_2 1.385(4) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.390(4) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.384(5) . ?
C34_2 C37_2 1.534(5) . ?
C35_2 C36_2 1.389(5) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C40_2 1.524(5) . ?
C37_2 C38_2 1.528(6) . ?
C37_2 C39_2 1.549(6) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_2 C46_2 1.387(5) . ?
C41_2 C42_2 1.387(5) . ?
C42_2 C43_2 1.383(5) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.393(5) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.378(5) . ?
C44_2 C47B_2 1.504(13) . ?
C44_2 C47A_2 1.547(9) . ?
C45_2 C46_2 1.381(5) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C47A_2 C50A_2 1.535(10) . ?
C47A_2 C48A_2 1.538(10) . ?
C47A_2 C49A_2 1.552(10) . ?
C48A_2 H48A_2 0.9800 . ?
C48A_2 H48B_2 0.9800 . ?
C48A_2 H48C_2 0.9800 . ?
C49A_2 H49A_2 0.9800 . ?
C49A_2 H49B_2 0.9800 . ?
C49A_2 H49C_2 0.9800 . ?
C50A_2 H50A_2 0.9800 . ?
C50A_2 H50B_2 0.9800 . ?
C50A_2 H50C_2 0.9800 . ?
C47B_2 C50B_2 1.511(12) . ?
C47B_2 C48B_2 1.518(13) . ?
C47B_2 C49B_2 1.519(12) . ?
C48B_2 H48D_2 0.9800 . ?
C48B_2 H48E_2 0.9800 . ?
C48B_2 H48F_2 0.9800 . ?
C49B_2 H49D_2 0.9800 . ?
C49B_2 H49E_2 0.9800 . ?
C49B_2 H49F_2 0.9800 . ?
C50B_2 H50D_2 0.9800 . ?
C50B_2 H50E_2 0.9800 . ?
C50B_2 H50F_2 0.9800 . ?
C51_2 C56_2 1.395(4) . ?
C51_2 C52_2 1.399(4) . ?
C52_2 C53_2 1.390(4) . ?
C52_2 C57_2 1.495(4) . ?
C53_2 C54_2 1.383(5) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.386(5) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.394(5) . ?
C55_2 H55_2 0.9500 . ?
C56_2 C67A_2 1.491(7) . ?
C56_2 C67B_2 1.500(13) . ?
C57_2 C58_2 1.384(5) . ?
C57_2 C62_2 1.389(5) . ?
C58_2 C59_2 1.385(5) . ?
C58_2 H58_2 0.9500 . ?
C59_2 C60_2 1.388(5) . ?
C59_2 H59_2 0.9500 . ?
C60_2 C61_2 1.393(5) . ?
C60_2 C63_2 1.547(5) . ?
C61_2 C62_2 1.382(4) . ?
C61_2 H61_2 0.9500 . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64A_2 1.518(6) . ?
C63_2 C66A_2 1.521(6) . ?
C63_2 C65B_2 1.521(6) . ?
C63_2 C66B_2 1.533(7) . ?
C63_2 C65A_2 1.541(7) . ?
C63_2 C64B_2 1.548(7) . ?
C64A_2 H64A_2 0.9800 . ?
C64A_2 H64B_2 0.9800 . ?
C64A_2 H64C_2 0.9800 . ?
C65A_2 H65A_2 0.9800 . ?
C65A_2 H65B_2 0.9800 . ?
C65A_2 H65C_2 0.9800 . ?
C66A_2 H66A_2 0.9800 . ?
C66A_2 H66B_2 0.9800 . ?
C66A_2 H66C_2 0.9800 . ?
C64B_2 H64D_2 0.9800 . ?
C64B_2 H64E_2 0.9800 . ?
C64B_2 H64F_2 0.9800 . ?
C65B_2 H65D_2 0.9800 . ?
C65B_2 H65E_2 0.9800 . ?
C65B_2 H65F_2 0.9800 . ?
C66B_2 H66D_2 0.9800 . ?
C66B_2 H66E_2 0.9800 . ?
C66B_2 H66F_2 0.9800 . ?
C67A_2 C68A_2 1.378(9) . ?
C67A_2 C72A_2 1.412(9) . ?
C68A_2 C69A_2 1.395(7) . ?
C68A_2 H68A_2 0.9500 . ?
C69A_2 C70A_2 1.374(10) . ?
C69A_2 H69A_2 0.9500 . ?
C70A_2 C71A_2 1.403(8) . ?
C70A_2 C73A_2 1.540(8) . ?
C71A_2 C72A_2 1.396(8) . ?
C71A_2 H71A_2 0.9500 . ?
C72A_2 H72A_2 0.9500 . ?
C73A_2 C74A_2 1.514(10) . ?
C73A_2 C75A_2 1.538(11) . ?
C73A_2 C76A_2 1.547(11) . ?
C74A_2 H74A_2 0.9800 . ?
C74A_2 H74B_2 0.9800 . ?
C74A_2 H74C_2 0.9800 . ?
C75A_2 H75A_2 0.9800 . ?
C75A_2 H75B_2 0.9800 . ?
C75A_2 H75C_2 0.9800 . ?
C76A_2 H76A_2 0.9800 . ?
C76A_2 H76B_2 0.9800 . ?
C76A_2 H76C_2 0.9800 . ?
C67B_2 C68B_2 1.382(13) . ?
C67B_2 C72B_2 1.392(14) . ?
C68B_2 C69B_2 1.409(13) . ?
C68B_2 H68B_2 0.9500 . ?
C69B_2 C70B_2 1.386(14) . ?
C69B_2 H69B_2 0.9500 . ?
C70B_2 C71B_2 1.381(13) . ?
C70B_2 C73B_2 1.546(12) . ?
C71B_2 C72B_2 1.386(13) . ?
C71B_2 H71B_2 0.9500 . ?
C72B_2 H72B_2 0.9500 . ?
C73B_2 C74B_2 1.523(15) . ?
C73B_2 C76B_2 1.534(14) . ?
C73B_2 C75B_2 1.549(14) . ?
C74B_2 H74D_2 0.9800 . ?
C74B_2 H74E_2 0.9800 . ?
C74B_2 H74F_2 0.9800 . ?
C75B_2 H75D_2 0.9800 . ?
C75B_2 H75E_2 0.9800 . ?
C75B_2 H75F_2 0.9800 . ?
C76B_2 H76D_2 0.9800 . ?
C76B_2 H76E_2 0.9800 . ?
C76B_2 H76F_2 0.9800 . ?

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
C78A C77A C82A 120.0 . . ?
C78A C77A C83A 119.2(9) . . ?
C82A C77A C83A 120.7(9) . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C79A C80A C81A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C80A C81A C82A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C81A C82A C77A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C77A C82A H82A 120.0 . . ?
C77A C83A H83A 109.5 . . ?
C77A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C77A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C78B C77B C82B 120.0 . . ?
C78B C77B C83B 119.9(9) . . ?
C82B C77B C83B 120.0(9) . . ?
C79B C78B C77B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C78B C79B C80B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C80B C79B H79B 120.0 . . ?
C79B C80B C81B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C82B C81B C80B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C81B C82B C77B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C77B C82B H82B 120.0 . . ?
C77B C83B H83D 109.5 . . ?
C77B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C77B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C78C C77C C82C 120.0 . . ?
C78C C77C C83C 120.0(6) . . ?
C82C C77C C83C 120.0(6) . . ?
C79C C78C C77C 120.0 . . ?
C79C C78C H78C 120.0 . . ?
C77C C78C H78C 120.0 . . ?
C80C C79C C78C 120.0 . . ?
C80C C79C H79C 120.0 . . ?
C78C C79C H79C 120.0 . . ?
C81C C80C C79C 120.0 . . ?
C81C C80C H80C 120.0 . . ?
C79C C80C H80C 120.0 . . ?
C82C C81C C80C 120.0 . . ?
C82C C81C H81C 120.0 . . ?
C80C C81C H81C 120.0 . . ?
C81C C82C C77C 120.0 . . ?
C81C C82C H82C 120.0 . . ?
C77C C82C H82C 120.0 . . ?
C77C C83C H83G 109.5 . . ?
C77C C83C H83H 109.5 . . ?
H83G C83C H83H 109.5 . . ?
C77C C83C H83I 109.5 . . ?
H83G C83C H83I 109.5 . . ?
H83H C83C H83I 109.5 . . ?
C78D C77D C82D 120.0 . . ?
C78D C77D C83D 121.6(7) . . ?
C82D C77D C83D 118.2(7) . . ?
C77D C78D C79D 120.0 . . ?
C77D C78D H78D 120.0 . . ?
C79D C78D H78D 120.0 . . ?
C80D C79D C78D 120.0 . . ?
C80D C79D H79D 120.0 . . ?
C78D C79D H79D 120.0 . . ?
C81D C80D C79D 120.0 . . ?
C81D C80D H80D 120.0 . . ?
C79D C80D H80D 120.0 . . ?
C80D C81D C82D 120.0 . . ?
C80D C81D H81D 120.0 . . ?
C82D C81D H81D 120.0 . . ?
C81D C82D C77D 120.0 . . ?
C81D C82D H82D 120.0 . . ?
C77D C82D H82D 120.0 . . ?
C77D C83D H83J 109.5 . . ?
C77D C83D H83K 109.5 . . ?
H83J C83D H83K 109.5 . . ?
C77D C83D H83L 109.5 . . ?
H83J C83D H83L 109.5 . . ?
H83K C83D H83L 109.5 . . ?
C78E C77E C82E 120.0 . . ?
C78E C77E C83E 120.4(8) . . ?
C82E C77E C83E 119.4(8) . . ?
C77E C78E C79E 120.0 . . ?
C77E C78E H78E 120.0 . . ?
C79E C78E H78E 120.0 . . ?
C80E C79E C78E 120.0 . . ?
C80E C79E H79E 120.0 . . ?
C78E C79E H79E 120.0 . . ?
C79E C80E C81E 120.0 . . ?
C79E C80E H80E 120.0 . . ?
C81E C80E H80E 120.0 . . ?
C82E C81E C80E 120.0 . . ?
C82E C81E H81E 120.0 . . ?
C80E C81E H81E 120.0 . . ?
C81E C82E C77E 120.0 . . ?
C81E C82E H82E 120.0 . . ?
C77E C82E H82E 120.0 . . ?
C77E C83E H83M 109.5 . . ?
C77E C83E H83N 109.5 . . ?
H83M C83E H83N 109.5 . . ?
C77E C83E H83O 109.5 . . ?
H83M C83E H83O 109.5 . . ?
H83N C83E H83O 109.5 . . ?
C1_1 N1_1 C20_1 125.3(3) . . ?
C1_1 N1_1 C25_1 118.9(3) . . ?
C20_1 N1_1 C25_1 115.8(3) . . ?
C10_1 N2_1 C11_1 125.2(3) . . ?
C10_1 N2_1 C51_1 116.1(3) . . ?
C11_1 N2_1 C51_1 118.6(3) . . ?
O1_1 C1_1 N1_1 120.9(3) . . ?
O1_1 C1_1 C2_1 122.8(3) . . ?
N1_1 C1_1 C2_1 116.3(3) . . ?
C3_1 C2_1 C21_1 119.8(3) . . ?
C3_1 C2_1 C1_1 120.0(3) . . ?
C21_1 C2_1 C1_1 120.1(3) . . ?
C2_1 C3_1 C4_1 120.6(3) . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 121.7(3) . . ?
C5_1 C4_1 H4_1 119.1 . . ?
C3_1 C4_1 H4_1 119.1 . . ?
C4_1 C5_1 C22_1 118.7(3) . . ?
C4_1 C5_1 C6_1 122.6(3) . . ?
C22_1 C5_1 C6_1 118.7(3) . . ?
C7_1 C6_1 C23_1 119.1(3) . . ?
C7_1 C6_1 C5_1 121.7(3) . . ?
C23_1 C6_1 C5_1 119.2(3) . . ?
C6_1 C7_1 C8_1 121.4(3) . . ?
C6_1 C7_1 H7_1 119.3 . . ?
C8_1 C7_1 H7_1 119.3 . . ?
C9_1 C8_1 C7_1 120.4(3) . . ?
C9_1 C8_1 H8_1 119.8 . . ?
C7_1 C8_1 H8_1 119.8 . . ?
C8_1 C9_1 C24_1 120.1(3) . . ?
C8_1 C9_1 C10_1 119.6(3) . . ?
C24_1 C9_1 C10_1 120.2(3) . . ?
O3_1 C10_1 N2_1 120.2(3) . . ?
O3_1 C10_1 C9_1 123.2(3) . . ?
N2_1 C10_1 C9_1 116.6(3) . . ?
O4_1 C11_1 N2_1 121.0(3) . . ?
O4_1 C11_1 C12_1 122.5(3) . . ?
N2_1 C11_1 C12_1 116.5(3) . . ?
C13_1 C12_1 C24_1 120.4(3) . . ?
C13_1 C12_1 C11_1 119.6(3) . . ?
C24_1 C12_1 C11_1 119.9(3) . . ?
C12_1 C13_1 C14_1 120.2(3) . . ?
C12_1 C13_1 H13_1 119.9 . . ?
C14_1 C13_1 H13_1 119.9 . . ?
C15_1 C14_1 C13_1 121.5(3) . . ?
C15_1 C14_1 H14_1 119.3 . . ?
C13_1 C14_1 H14_1 119.3 . . ?
C14_1 C15_1 C23_1 119.1(3) . . ?
C14_1 C15_1 C16_1 122.2(3) . . ?
C23_1 C15_1 C16_1 118.7(3) . . ?
C17_1 C16_1 C22_1 118.7(3) . . ?
C17_1 C16_1 C15_1 121.9(3) . . ?
C22_1 C16_1 C15_1 119.4(3) . . ?
C18_1 C17_1 C16_1 121.6(3) . . ?
C18_1 C17_1 H17_1 119.2 . . ?
C16_1 C17_1 H17_1 119.2 . . ?
C19_1 C18_1 C17_1 120.6(3) . . ?
C19_1 C18_1 H18_1 119.7 . . ?
C17_1 C18_1 H18_1 119.7 . . ?
C18_1 C19_1 C21_1 120.0(3) . . ?
C18_1 C19_1 C20_1 120.0(3) . . ?
C21_1 C19_1 C20_1 120.0(3) . . ?
O2_1 C20_1 N1_1 120.7(3) . . ?
O2_1 C20_1 C19_1 122.6(3) . . ?
N1_1 C20_1 C19_1 116.6(3) . . ?
C2_1 C21_1 C19_1 120.2(3) . . ?
C2_1 C21_1 C22_1 120.2(3) . . ?
C19_1 C21_1 C22_1 119.6(3) . . ?
C21_1 C22_1 C16_1 119.3(3) . . ?
C21_1 C22_1 C5_1 118.9(3) . . ?
C16_1 C22_1 C5_1 121.9(3) . . ?
C6_1 C23_1 C24_1 118.8(3) . . ?
C6_1 C23_1 C15_1 122.2(3) . . ?
C24_1 C23_1 C15_1 119.0(3) . . ?
C12_1 C24_1 C9_1 120.4(3) . . ?
C12_1 C24_1 C23_1 119.7(3) . . ?
C9_1 C24_1 C23_1 119.9(3) . . ?
C30_1 C25_1 C26_1 121.8(3) . . ?
C30_1 C25_1 N1_1 119.5(3) . . ?
C26_1 C25_1 N1_1 118.3(3) . . ?
C27_1 C26_1 C25_1 118.4(3) . . ?
C27_1 C26_1 C31_1 119.6(3) . . ?
C25_1 C26_1 C31_1 121.9(3) . . ?
C28_1 C27_1 C26_1 120.7(3) . . ?
C28_1 C27_1 H27_1 119.6 . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C27_1 C28_1 C29_1 120.0(3) . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C28_1 C29_1 C30_1 120.8(3) . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C29_1 C30_1 C25_1 118.3(3) . . ?
C29_1 C30_1 C41_1 118.3(3) . . ?
C25_1 C30_1 C41_1 123.4(3) . . ?
C32_1 C31_1 C36_1 118.3(3) . . ?
C32_1 C31_1 C26_1 122.9(3) . . ?
C36_1 C31_1 C26_1 118.8(3) . . ?
C31_1 C32_1 C33_1 120.7(3) . . ?
C31_1 C32_1 H32_1 119.6 . . ?
C33_1 C32_1 H32_1 119.6 . . ?
C34_1 C33_1 C32_1 121.7(3) . . ?
C34_1 C33_1 H33_1 119.1 . . ?
C32_1 C33_1 H33_1 119.1 . . ?
C33_1 C34_1 C35_1 116.9(3) . . ?
C33_1 C34_1 C37_1 123.4(3) . . ?
C35_1 C34_1 C37_1 119.6(3) . . ?
C34_1 C35_1 C36_1 122.0(3) . . ?
C34_1 C35_1 H35_1 119.0 . . ?
C36_1 C35_1 H35_1 119.0 . . ?
C31_1 C36_1 C35_1 120.3(3) . . ?
C31_1 C36_1 H36_1 119.8 . . ?
C35_1 C36_1 H36_1 119.8 . . ?
C39_1 C37_1 C38_1 110.1(4) . . ?
C39_1 C37_1 C40_1 107.7(3) . . ?
C38_1 C37_1 C40_1 108.5(3) . . ?
C39_1 C37_1 C34_1 112.2(3) . . ?
C38_1 C37_1 C34_1 107.8(3) . . ?
C40_1 C37_1 C34_1 110.5(3) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C46_1 C41_1 C42_1 117.5(3) . . ?
C46_1 C41_1 C30_1 123.0(3) . . ?
C42_1 C41_1 C30_1 119.3(3) . . ?
C43_1 C42_1 C41_1 121.2(3) . . ?
C43_1 C42_1 H42_1 119.4 . . ?
C41_1 C42_1 H42_1 119.4 . . ?
C42_1 C43_1 C44_1 121.9(3) . . ?
C42_1 C43_1 H43_1 119.1 . . ?
C44_1 C43_1 H43_1 119.1 . . ?
C45_1 C44_1 C43_1 116.8(3) . . ?
C45_1 C44_1 C47_1 123.3(3) . . ?
C43_1 C44_1 C47_1 119.9(3) . . ?
C44_1 C45_1 C46_1 121.7(3) . . ?
C44_1 C45_1 H45_1 119.2 . . ?
C46_1 C45_1 H45_1 119.2 . . ?
C41_1 C46_1 C45_1 120.9(3) . . ?
C41_1 C46_1 H46_1 119.5 . . ?
C45_1 C46_1 H46_1 119.5 . . ?
C49_1 C47_1 C50_1 109.0(3) . . ?
C49_1 C47_1 C44_1 112.6(3) . . ?
C50_1 C47_1 C44_1 110.0(3) . . ?
C49_1 C47_1 C48_1 107.0(3) . . ?
C50_1 C47_1 C48_1 109.5(3) . . ?
C44_1 C47_1 C48_1 108.6(3) . . ?
C47_1 C48_1 H48A_1 109.5 . . ?
C47_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
C47_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C47_1 C49_1 H49A_1 109.5 . . ?
C47_1 C49_1 H49B_1 109.5 . . ?
H49A_1 C49_1 H49B_1 109.5 . . ?
C47_1 C49_1 H49C_1 109.5 . . ?
H49A_1 C49_1 H49C_1 109.5 . . ?
H49B_1 C49_1 H49C_1 109.5 . . ?
C47_1 C50_1 H50A_1 109.5 . . ?
C47_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C47_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C56_1 C51_1 C52_1 122.3(3) . . ?
C56_1 C51_1 N2_1 119.6(3) . . ?
C52_1 C51_1 N2_1 117.8(3) . . ?
C53_1 C52_1 C51_1 118.0(3) . . ?
C53_1 C52_1 C57A_1 121.4(12) . . ?
C51_1 C52_1 C57A_1 120.6(12) . . ?
C53_1 C52_1 C57B_1 116.3(15) . . ?
C51_1 C52_1 C57B_1 125.7(15) . . ?
C54_1 C53_1 C52_1 120.8(3) . . ?
C54_1 C53_1 H53_1 119.6 . . ?
C52_1 C53_1 H53_1 119.6 . . ?
C53_1 C54_1 C55_1 120.2(3) . . ?
C53_1 C54_1 H54_1 119.9 . . ?
C55_1 C54_1 H54_1 119.9 . . ?
C54_1 C55_1 C56_1 121.1(3) . . ?
C54_1 C55_1 H55_1 119.4 . . ?
C56_1 C55_1 H55_1 119.4 . . ?
C51_1 C56_1 C55_1 117.6(3) . . ?
C51_1 C56_1 C67B_1 122.5(14) . . ?
C55_1 C56_1 C67B_1 119.5(14) . . ?
C51_1 C56_1 C67A_1 123.8(8) . . ?
C55_1 C56_1 C67A_1 118.3(8) . . ?
C58A_1 C57A_1 C62A_1 119.3(8) . . ?
C58A_1 C57A_1 C52_1 121.4(9) . . ?
C62A_1 C57A_1 C52_1 118.9(11) . . ?
C57A_1 C58A_1 C59A_1 120.7(9) . . ?
C57A_1 C58A_1 H58A_1 119.7 . . ?
C59A_1 C58A_1 H58A_1 119.7 . . ?
C60A_1 C59A_1 C58A_1 121.2(9) . . ?
C60A_1 C59A_1 H59A_1 119.4 . . ?
C58A_1 C59A_1 H59A_1 119.4 . . ?
C61A_1 C60A_1 C59A_1 116.1(9) . . ?
C61A_1 C60A_1 C63A_1 120.0(10) . . ?
C59A_1 C60A_1 C63A_1 123.9(10) . . ?
C60A_1 C61A_1 C62A_1 123.5(10) . . ?
C60A_1 C61A_1 H61A_1 118.3 . . ?
C62A_1 C61A_1 H61A_1 118.3 . . ?
C57A_1 C62A_1 C61A_1 118.6(10) . . ?
C57A_1 C62A_1 H62A_1 120.7 . . ?
C61A_1 C62A_1 H62A_1 120.7 . . ?
C64A_1 C63A_1 C66A_1 107.7(10) . . ?
C64A_1 C63A_1 C65A_1 110.5(11) . . ?
C66A_1 C63A_1 C65A_1 106.7(9) . . ?
C64A_1 C63A_1 C60A_1 111.0(10) . . ?
C66A_1 C63A_1 C60A_1 112.0(9) . . ?
C65A_1 C63A_1 C60A_1 108.8(11) . . ?
C63A_1 C64A_1 H64A_1 109.5 . . ?
C63A_1 C64A_1 H64B_1 109.5 . . ?
H64A_1 C64A_1 H64B_1 109.5 . . ?
C63A_1 C64A_1 H64C_1 109.5 . . ?
H64A_1 C64A_1 H64C_1 109.5 . . ?
H64B_1 C64A_1 H64C_1 109.5 . . ?
C63A_1 C65A_1 H65A_1 109.5 . . ?
C63A_1 C65A_1 H65B_1 109.5 . . ?
H65A_1 C65A_1 H65B_1 109.5 . . ?
C63A_1 C65A_1 H65C_1 109.5 . . ?
H65A_1 C65A_1 H65C_1 109.5 . . ?
H65B_1 C65A_1 H65C_1 109.5 . . ?
C63A_1 C66A_1 H66A_1 109.5 . . ?
C63A_1 C66A_1 H66B_1 109.5 . . ?
H66A_1 C66A_1 H66B_1 109.5 . . ?
C63A_1 C66A_1 H66C_1 109.5 . . ?
H66A_1 C66A_1 H66C_1 109.5 . . ?
H66B_1 C66A_1 H66C_1 109.5 . . ?
C58B_1 C57B_1 C62B_1 116.8(10) . . ?
C58B_1 C57B_1 C52_1 120.2(11) . . ?
C62B_1 C57B_1 C52_1 122.8(12) . . ?
C57B_1 C58B_1 C59B_1 121.2(10) . . ?
C57B_1 C58B_1 H58B_1 119.4 . . ?
C59B_1 C58B_1 H58B_1 119.4 . . ?
C60B_1 C59B_1 C58B_1 120.9(10) . . ?
C60B_1 C59B_1 H59B_1 119.6 . . ?
C58B_1 C59B_1 H59B_1 119.6 . . ?
C61B_1 C60B_1 C59B_1 117.2(10) . . ?
C61B_1 C60B_1 C63B_1 124.2(10) . . ?
C59B_1 C60B_1 C63B_1 118.3(10) . . ?
C60B_1 C61B_1 C62B_1 121.6(11) . . ?
C60B_1 C61B_1 H61B_1 119.2 . . ?
C62B_1 C61B_1 H61B_1 119.2 . . ?
C61B_1 C62B_1 C57B_1 121.2(12) . . ?
C61B_1 C62B_1 H62B_1 119.4 . . ?
C57B_1 C62B_1 H62B_1 119.4 . . ?
C64B_1 C63B_1 C65B_1 109.8(9) . . ?
C64B_1 C63B_1 C66B_1 108.9(8) . . ?
C65B_1 C63B_1 C66B_1 109.8(9) . . ?
C64B_1 C63B_1 C60B_1 111.4(9) . . ?
C65B_1 C63B_1 C60B_1 107.3(11) . . ?
C66B_1 C63B_1 C60B_1 109.7(11) . . ?
C63B_1 C64B_1 H64D_1 109.5 . . ?
C63B_1 C64B_1 H64E_1 109.5 . . ?
H64D_1 C64B_1 H64E_1 109.5 . . ?
C63B_1 C64B_1 H64F_1 109.5 . . ?
H64D_1 C64B_1 H64F_1 109.5 . . ?
H64E_1 C64B_1 H64F_1 109.5 . . ?
C63B_1 C65B_1 H65D_1 109.5 . . ?
C63B_1 C65B_1 H65E_1 109.5 . . ?
H65D_1 C65B_1 H65E_1 109.5 . . ?
C63B_1 C65B_1 H65F_1 109.5 . . ?
H65D_1 C65B_1 H65F_1 109.5 . . ?
H65E_1 C65B_1 H65F_1 109.5 . . ?
C63B_1 C66B_1 H66D_1 109.5 . . ?
C63B_1 C66B_1 H66E_1 109.5 . . ?
H66D_1 C66B_1 H66E_1 109.5 . . ?
C63B_1 C66B_1 H66F_1 109.5 . . ?
H66D_1 C66B_1 H66F_1 109.5 . . ?
H66E_1 C66B_1 H66F_1 109.5 . . ?
C68A_1 C67A_1 C72A_1 117.1(6) . . ?
C68A_1 C67A_1 C56_1 122.7(7) . . ?
C72A_1 C67A_1 C56_1 119.7(8) . . ?
C67A_1 C68A_1 C69A_1 120.8(6) . . ?
C67A_1 C68A_1 H68A_1 119.6 . . ?
C69A_1 C68A_1 H68A_1 119.6 . . ?
C70A_1 C69A_1 C68A_1 121.9(6) . . ?
C70A_1 C69A_1 H69A_1 119.1 . . ?
C68A_1 C69A_1 H69A_1 119.1 . . ?
C71A_1 C70A_1 C69A_1 116.7(5) . . ?
C71A_1 C70A_1 C73A_1 120.5(6) . . ?
C69A_1 C70A_1 C73A_1 122.7(6) . . ?
C70A_1 C71A_1 C72A_1 121.9(6) . . ?
C70A_1 C71A_1 H71A_1 119.1 . . ?
C72A_1 C71A_1 H71A_1 119.1 . . ?
C71A_1 C72A_1 C67A_1 121.4(6) . . ?
C71A_1 C72A_1 H72A_1 119.3 . . ?
C67A_1 C72A_1 H72A_1 119.3 . . ?
C74A_1 C73A_1 C76A_1 109.6(6) . . ?
C74A_1 C73A_1 C75A_1 107.6(6) . . ?
C76A_1 C73A_1 C75A_1 108.6(6) . . ?
C74A_1 C73A_1 C70A_1 113.2(6) . . ?
C76A_1 C73A_1 C70A_1 108.2(5) . . ?
C75A_1 C73A_1 C70A_1 109.6(5) . . ?
C73A_1 C74A_1 H74A_1 109.5 . . ?
C73A_1 C74A_1 H74B_1 109.5 . . ?
H74A_1 C74A_1 H74B_1 109.5 . . ?
C73A_1 C74A_1 H74C_1 109.5 . . ?
H74A_1 C74A_1 H74C_1 109.5 . . ?
H74B_1 C74A_1 H74C_1 109.5 . . ?
C73A_1 C75A_1 H75A_1 109.5 . . ?
C73A_1 C75A_1 H75B_1 109.5 . . ?
H75A_1 C75A_1 H75B_1 109.5 . . ?
C73A_1 C75A_1 H75C_1 109.5 . . ?
H75A_1 C75A_1 H75C_1 109.5 . . ?
H75B_1 C75A_1 H75C_1 109.5 . . ?
C73A_1 C76A_1 H76A_1 109.5 . . ?
C73A_1 C76A_1 H76B_1 109.5 . . ?
H76A_1 C76A_1 H76B_1 109.5 . . ?
C73A_1 C76A_1 H76C_1 109.5 . . ?
H76A_1 C76A_1 H76C_1 109.5 . . ?
H76B_1 C76A_1 H76C_1 109.5 . . ?
C68B_1 C67B_1 C72B_1 118.1(10) . . ?
C68B_1 C67B_1 C56_1 124.0(13) . . ?
C72B_1 C67B_1 C56_1 118.0(12) . . ?
C67B_1 C68B_1 C69B_1 121.1(11) . . ?
C67B_1 C68B_1 H68B_1 119.4 . . ?
C69B_1 C68B_1 H68B_1 119.4 . . ?
C70B_1 C69B_1 C68B_1 121.1(11) . . ?
C70B_1 C69B_1 H69B_1 119.4 . . ?
C68B_1 C69B_1 H69B_1 119.4 . . ?
C71B_1 C70B_1 C69B_1 117.5(9) . . ?
C71B_1 C70B_1 C73B_1 122.5(11) . . ?
C69B_1 C70B_1 C73B_1 119.9(10) . . ?
C70B_1 C71B_1 C72B_1 121.3(11) . . ?
C70B_1 C71B_1 H71B_1 119.3 . . ?
C72B_1 C71B_1 H71B_1 119.3 . . ?
C67B_1 C72B_1 C71B_1 120.7(12) . . ?
C67B_1 C72B_1 H72B_1 119.7 . . ?
C71B_1 C72B_1 H72B_1 119.7 . . ?
C75B_1 C73B_1 C74B_1 110.2(12) . . ?
C75B_1 C73B_1 C76B_1 109.3(11) . . ?
C74B_1 C73B_1 C76B_1 107.8(11) . . ?
C75B_1 C73B_1 C70B_1 110.0(10) . . ?
C74B_1 C73B_1 C70B_1 109.7(9) . . ?
C76B_1 C73B_1 C70B_1 109.9(9) . . ?
C73B_1 C74B_1 H74D_1 109.5 . . ?
C73B_1 C74B_1 H74E_1 109.5 . . ?
H74D_1 C74B_1 H74E_1 109.5 . . ?
C73B_1 C74B_1 H74F_1 109.5 . . ?
H74D_1 C74B_1 H74F_1 109.5 . . ?
H74E_1 C74B_1 H74F_1 109.5 . . ?
C73B_1 C75B_1 H75D_1 109.5 . . ?
C73B_1 C75B_1 H75E_1 109.5 . . ?
H75D_1 C75B_1 H75E_1 109.5 . . ?
C73B_1 C75B_1 H75F_1 109.5 . . ?
H75D_1 C75B_1 H75F_1 109.5 . . ?
H75E_1 C75B_1 H75F_1 109.5 . . ?
C73B_1 C76B_1 H76D_1 109.5 . . ?
C73B_1 C76B_1 H76E_1 109.5 . . ?
H76D_1 C76B_1 H76E_1 109.5 . . ?
C73B_1 C76B_1 H76F_1 109.5 . . ?
H76D_1 C76B_1 H76F_1 109.5 . . ?
H76E_1 C76B_1 H76F_1 109.5 . . ?
C20_2 N1_2 C1_2 124.9(3) . . ?
C20_2 N1_2 C25_2 115.9(3) . . ?
C1_2 N1_2 C25_2 119.2(2) . . ?
C11_2 N2_2 C10_2 124.5(3) . . ?
C11_2 N2_2 C51_2 118.7(3) . . ?
C10_2 N2_2 C51_2 116.3(3) . . ?
O1_2 C1_2 N1_2 120.1(3) . . ?
O1_2 C1_2 C2_2 123.1(3) . . ?
N1_2 C1_2 C2_2 116.8(3) . . ?
C3_2 C2_2 C21_2 119.8(3) . . ?
C3_2 C2_2 C1_2 119.5(3) . . ?
C21_2 C2_2 C1_2 120.7(3) . . ?
C2_2 C3_2 C4_2 120.4(3) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C3_2 C4_2 C5_2 121.9(3) . . ?
C3_2 C4_2 H4_2 119.0 . . ?
C5_2 C4_2 H4_2 119.0 . . ?
C4_2 C5_2 C22_2 118.7(3) . . ?
C4_2 C5_2 C6_2 122.1(3) . . ?
C22_2 C5_2 C6_2 119.2(3) . . ?
C7_2 C6_2 C23_2 117.8(3) . . ?
C7_2 C6_2 C5_2 122.8(3) . . ?
C23_2 C6_2 C5_2 119.4(3) . . ?
C8_2 C7_2 C6_2 122.6(3) . . ?
C8_2 C7_2 H7_2 118.7 . . ?
C6_2 C7_2 H7_2 118.7 . . ?
C9_2 C8_2 C7_2 120.2(3) . . ?
C9_2 C8_2 H8_2 119.9 . . ?
C7_2 C8_2 H8_2 119.9 . . ?
C8_2 C9_2 C24_2 119.9(3) . . ?
C8_2 C9_2 C10_2 119.5(3) . . ?
C24_2 C9_2 C10_2 120.6(3) . . ?
O3_2 C10_2 N2_2 120.1(3) . . ?
O3_2 C10_2 C9_2 122.9(3) . . ?
N2_2 C10_2 C9_2 117.0(3) . . ?
O4_2 C11_2 N2_2 120.2(3) . . ?
O4_2 C11_2 C12_2 122.8(3) . . ?
N2_2 C11_2 C12_2 117.0(3) . . ?
C13_2 C12_2 C24_2 119.6(3) . . ?
C13_2 C12_2 C11_2 119.5(3) . . ?
C24_2 C12_2 C11_2 121.0(3) . . ?
C12_2 C13_2 C14_2 120.7(3) . . ?
C12_2 C13_2 H13_2 119.7 . . ?
C14_2 C13_2 H13_2 119.7 . . ?
C13_2 C14_2 C15_2 121.7(3) . . ?
C13_2 C14_2 H14_2 119.1 . . ?
C15_2 C14_2 H14_2 119.1 . . ?
C14_2 C15_2 C23_2 118.6(3) . . ?
C14_2 C15_2 C16_2 122.2(3) . . ?
C23_2 C15_2 C16_2 119.2(3) . . ?
C17_2 C16_2 C22_2 118.2(3) . . ?
C17_2 C16_2 C15_2 122.5(3) . . ?
C22_2 C16_2 C15_2 119.3(3) . . ?
C18_2 C17_2 C16_2 121.6(3) . . ?
C18_2 C17_2 H17_2 119.2 . . ?
C16_2 C17_2 H17_2 119.2 . . ?
C19_2 C18_2 C17_2 120.9(3) . . ?
C19_2 C18_2 H18_2 119.6 . . ?
C17_2 C18_2 H18_2 119.6 . . ?
C18_2 C19_2 C21_2 119.9(3) . . ?
C18_2 C19_2 C20_2 119.4(3) . . ?
C21_2 C19_2 C20_2 120.8(3) . . ?
O2_2 C20_2 N1_2 120.6(3) . . ?
O2_2 C20_2 C19_2 122.7(3) . . ?
N1_2 C20_2 C19_2 116.7(3) . . ?
C19_2 C21_2 C22_2 119.9(3) . . ?
C19_2 C21_2 C2_2 120.0(3) . . ?
C22_2 C21_2 C2_2 120.1(3) . . ?
C21_2 C22_2 C5_2 119.0(3) . . ?
C21_2 C22_2 C16_2 119.6(3) . . ?
C5_2 C22_2 C16_2 121.5(3) . . ?
C24_2 C23_2 C15_2 119.1(3) . . ?
C24_2 C23_2 C6_2 119.6(3) . . ?
C15_2 C23_2 C6_2 121.3(3) . . ?
C9_2 C24_2 C12_2 119.8(3) . . ?
C9_2 C24_2 C23_2 119.9(3) . . ?
C12_2 C24_2 C23_2 120.3(3) . . ?
C26_2 C25_2 C30_2 122.2(3) . . ?
C26_2 C25_2 N1_2 119.4(3) . . ?
C30_2 C25_2 N1_2 118.2(3) . . ?
C27_2 C26_2 C25_2 117.9(3) . . ?
C27_2 C26_2 C31_2 119.5(3) . . ?
C25_2 C26_2 C31_2 122.6(3) . . ?
C28_2 C27_2 C26_2 120.7(3) . . ?
C28_2 C27_2 H27_2 119.7 . . ?
C26_2 C27_2 H27_2 119.7 . . ?
C29_2 C28_2 C27_2 120.5(3) . . ?
C29_2 C28_2 H28_2 119.8 . . ?
C27_2 C28_2 H28_2 119.8 . . ?
C28_2 C29_2 C30_2 120.8(3) . . ?
C28_2 C29_2 H29_2 119.6 . . ?
C30_2 C29_2 H29_2 119.6 . . ?
C29_2 C30_2 C25_2 117.8(3) . . ?
C29_2 C30_2 C41_2 120.8(3) . . ?
C25_2 C30_2 C41_2 121.3(3) . . ?
C36_2 C31_2 C32_2 117.9(3) . . ?
C36_2 C31_2 C26_2 121.5(3) . . ?
C32_2 C31_2 C26_2 120.4(3) . . ?
C33_2 C32_2 C31_2 120.5(3) . . ?
C33_2 C32_2 H32_2 119.7 . . ?
C31_2 C32_2 H32_2 119.7 . . ?
C32_2 C33_2 C34_2 121.7(3) . . ?
C32_2 C33_2 H33_2 119.1 . . ?
C34_2 C33_2 H33_2 119.1 . . ?
C35_2 C34_2 C33_2 117.5(3) . . ?
C35_2 C34_2 C37_2 120.3(3) . . ?
C33_2 C34_2 C37_2 122.1(3) . . ?
C34_2 C35_2 C36_2 121.2(3) . . ?
C34_2 C35_2 H35_2 119.4 . . ?
C36_2 C35_2 H35_2 119.4 . . ?
C35_2 C36_2 C31_2 121.1(3) . . ?
C35_2 C36_2 H36_2 119.5 . . ?
C31_2 C36_2 H36_2 119.5 . . ?
C40_2 C37_2 C38_2 108.3(4) . . ?
C40_2 C37_2 C34_2 108.4(3) . . ?
C38_2 C37_2 C34_2 111.9(3) . . ?
C40_2 C37_2 C39_2 110.3(3) . . ?
C38_2 C37_2 C39_2 108.5(4) . . ?
C34_2 C37_2 C39_2 109.5(3) . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C37_2 C40_2 H40A_2 109.5 . . ?
C37_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
C37_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C46_2 C41_2 C42_2 117.0(3) . . ?
C46_2 C41_2 C30_2 122.3(3) . . ?
C42_2 C41_2 C30_2 120.7(3) . . ?
C43_2 C42_2 C41_2 121.1(3) . . ?
C43_2 C42_2 H42_2 119.4 . . ?
C41_2 C42_2 H42_2 119.4 . . ?
C42_2 C43_2 C44_2 122.0(4) . . ?
C42_2 C43_2 H43_2 119.0 . . ?
C44_2 C43_2 H43_2 119.0 . . ?
C45_2 C44_2 C43_2 116.3(3) . . ?
C45_2 C44_2 C47B_2 121.5(6) . . ?
C43_2 C44_2 C47B_2 122.2(6) . . ?
C45_2 C44_2 C47A_2 122.2(5) . . ?
C43_2 C44_2 C47A_2 121.5(5) . . ?
C44_2 C45_2 C46_2 122.2(3) . . ?
C44_2 C45_2 H45_2 118.9 . . ?
C46_2 C45_2 H45_2 118.9 . . ?
C45_2 C46_2 C41_2 121.4(3) . . ?
C45_2 C46_2 H46_2 119.3 . . ?
C41_2 C46_2 H46_2 119.3 . . ?
C50A_2 C47A_2 C48A_2 108.3(8) . . ?
C50A_2 C47A_2 C44_2 109.1(6) . . ?
C48A_2 C47A_2 C44_2 115.4(6) . . ?
C50A_2 C47A_2 C49A_2 105.7(7) . . ?
C48A_2 C47A_2 C49A_2 106.2(7) . . ?
C44_2 C47A_2 C49A_2 111.7(6) . . ?
C47A_2 C48A_2 H48A_2 109.5 . . ?
C47A_2 C48A_2 H48B_2 109.5 . . ?
H48A_2 C48A_2 H48B_2 109.5 . . ?
C47A_2 C48A_2 H48C_2 109.5 . . ?
H48A_2 C48A_2 H48C_2 109.5 . . ?
H48B_2 C48A_2 H48C_2 109.5 . . ?
C47A_2 C49A_2 H49A_2 109.5 . . ?
C47A_2 C49A_2 H49B_2 109.5 . . ?
H49A_2 C49A_2 H49B_2 109.5 . . ?
C47A_2 C49A_2 H49C_2 109.5 . . ?
H49A_2 C49A_2 H49C_2 109.5 . . ?
H49B_2 C49A_2 H49C_2 109.5 . . ?
C47A_2 C50A_2 H50A_2 109.5 . . ?
C47A_2 C50A_2 H50B_2 109.5 . . ?
H50A_2 C50A_2 H50B_2 109.5 . . ?
C47A_2 C50A_2 H50C_2 109.5 . . ?
H50A_2 C50A_2 H50C_2 109.5 . . ?
H50B_2 C50A_2 H50C_2 109.5 . . ?
C44_2 C47B_2 C50B_2 108.0(9) . . ?
C44_2 C47B_2 C48B_2 102.9(9) . . ?
C50B_2 C47B_2 C48B_2 113.9(13) . . ?
C44_2 C47B_2 C49B_2 111.3(9) . . ?
C50B_2 C47B_2 C49B_2 110.8(11) . . ?
C48B_2 C47B_2 C49B_2 109.7(11) . . ?
C47B_2 C48B_2 H48D_2 109.5 . . ?
C47B_2 C48B_2 H48E_2 109.5 . . ?
H48D_2 C48B_2 H48E_2 109.5 . . ?
C47B_2 C48B_2 H48F_2 109.5 . . ?
H48D_2 C48B_2 H48F_2 109.5 . . ?
H48E_2 C48B_2 H48F_2 109.5 . . ?
C47B_2 C49B_2 H49D_2 109.5 . . ?
C47B_2 C49B_2 H49E_2 109.5 . . ?
H49D_2 C49B_2 H49E_2 109.5 . . ?
C47B_2 C49B_2 H49F_2 109.5 . . ?
H49D_2 C49B_2 H49F_2 109.5 . . ?
H49E_2 C49B_2 H49F_2 109.5 . . ?
C47B_2 C50B_2 H50D_2 109.5 . . ?
C47B_2 C50B_2 H50E_2 109.5 . . ?
H50D_2 C50B_2 H50E_2 109.5 . . ?
C47B_2 C50B_2 H50F_2 109.5 . . ?
H50D_2 C50B_2 H50F_2 109.5 . . ?
H50E_2 C50B_2 H50F_2 109.5 . . ?
C56_2 C51_2 C52_2 122.7(3) . . ?
C56_2 C51_2 N2_2 120.3(3) . . ?
C52_2 C51_2 N2_2 116.8(3) . . ?
C53_2 C52_2 C51_2 118.0(3) . . ?
C53_2 C52_2 C57_2 119.5(3) . . ?
C51_2 C52_2 C57_2 122.4(3) . . ?
C54_2 C53_2 C52_2 120.8(3) . . ?
C54_2 C53_2 H53_2 119.6 . . ?
C52_2 C53_2 H53_2 119.6 . . ?
C53_2 C54_2 C55_2 119.8(3) . . ?
C53_2 C54_2 H54_2 120.1 . . ?
C55_2 C54_2 H54_2 120.1 . . ?
C54_2 C55_2 C56_2 121.6(3) . . ?
C54_2 C55_2 H55_2 119.2 . . ?
C56_2 C55_2 H55_2 119.2 . . ?
C55_2 C56_2 C51_2 117.0(3) . . ?
C55_2 C56_2 C67A_2 119.2(10) . . ?
C51_2 C56_2 C67A_2 123.7(10) . . ?
C55_2 C56_2 C67B_2 121(2) . . ?
C51_2 C56_2 C67B_2 121(2) . . ?
C58_2 C57_2 C62_2 117.6(3) . . ?
C58_2 C57_2 C52_2 120.6(3) . . ?
C62_2 C57_2 C52_2 121.6(3) . . ?
C57_2 C58_2 C59_2 121.2(3) . . ?
C57_2 C58_2 H58_2 119.4 . . ?
C59_2 C58_2 H58_2 119.4 . . ?
C58_2 C59_2 C60_2 121.8(3) . . ?
C58_2 C59_2 H59_2 119.1 . . ?
C60_2 C59_2 H59_2 119.1 . . ?
C59_2 C60_2 C61_2 116.2(3) . . ?
C59_2 C60_2 C63_2 121.6(3) . . ?
C61_2 C60_2 C63_2 122.0(3) . . ?
C62_2 C61_2 C60_2 122.4(3) . . ?
C62_2 C61_2 H61_2 118.8 . . ?
C60_2 C61_2 H61_2 118.8 . . ?
C61_2 C62_2 C57_2 120.6(3) . . ?
C61_2 C62_2 H62_2 119.7 . . ?
C57_2 C62_2 H62_2 119.7 . . ?
C64A_2 C63_2 C66A_2 113.0(6) . . ?
C65B_2 C63_2 C66B_2 109.3(6) . . ?
C64A_2 C63_2 C65A_2 109.4(6) . . ?
C66A_2 C63_2 C65A_2 109.8(6) . . ?
C64A_2 C63_2 C60_2 108.4(4) . . ?
C66A_2 C63_2 C60_2 106.4(4) . . ?
C65B_2 C63_2 C60_2 112.1(4) . . ?
C66B_2 C63_2 C60_2 109.6(4) . . ?
C65A_2 C63_2 C60_2 109.8(4) . . ?
C65B_2 C63_2 C64B_2 107.1(6) . . ?
C66B_2 C63_2 C64B_2 105.8(7) . . ?
C60_2 C63_2 C64B_2 112.7(4) . . ?
C63_2 C64A_2 H64A_2 109.5 . . ?
C63_2 C64A_2 H64B_2 109.5 . . ?
H64A_2 C64A_2 H64B_2 109.5 . . ?
C63_2 C64A_2 H64C_2 109.5 . . ?
H64A_2 C64A_2 H64C_2 109.5 . . ?
H64B_2 C64A_2 H64C_2 109.5 . . ?
C63_2 C65A_2 H65A_2 109.5 . . ?
C63_2 C65A_2 H65B_2 109.5 . . ?
H65A_2 C65A_2 H65B_2 109.5 . . ?
C63_2 C65A_2 H65C_2 109.5 . . ?
H65A_2 C65A_2 H65C_2 109.5 . . ?
H65B_2 C65A_2 H65C_2 109.5 . . ?
C63_2 C66A_2 H66A_2 109.5 . . ?
C63_2 C66A_2 H66B_2 109.5 . . ?
H66A_2 C66A_2 H66B_2 109.5 . . ?
C63_2 C66A_2 H66C_2 109.5 . . ?
H66A_2 C66A_2 H66C_2 109.5 . . ?
H66B_2 C66A_2 H66C_2 109.5 . . ?
C63_2 C64B_2 H64D_2 109.5 . . ?
C63_2 C64B_2 H64E_2 109.5 . . ?
H64D_2 C64B_2 H64E_2 109.5 . . ?
C63_2 C64B_2 H64F_2 109.5 . . ?
H64D_2 C64B_2 H64F_2 109.5 . . ?
H64E_2 C64B_2 H64F_2 109.5 . . ?
C63_2 C65B_2 H65D_2 109.5 . . ?
C63_2 C65B_2 H65E_2 109.5 . . ?
H65D_2 C65B_2 H65E_2 109.5 . . ?
C63_2 C65B_2 H65F_2 109.5 . . ?
H65D_2 C65B_2 H65F_2 109.5 . . ?
H65E_2 C65B_2 H65F_2 109.5 . . ?
C63_2 C66B_2 H66D_2 109.5 . . ?
C63_2 C66B_2 H66E_2 109.5 . . ?
H66D_2 C66B_2 H66E_2 109.5 . . ?
C63_2 C66B_2 H66F_2 109.5 . . ?
H66D_2 C66B_2 H66F_2 109.5 . . ?
H66E_2 C66B_2 H66F_2 109.5 . . ?
C68A_2 C67A_2 C72A_2 118.3(6) . . ?
C68A_2 C67A_2 C56_2 119.4(7) . . ?
C72A_2 C67A_2 C56_2 122.3(7) . . ?
C67A_2 C68A_2 C69A_2 120.5(7) . . ?
C67A_2 C68A_2 H68A_2 119.7 . . ?
C69A_2 C68A_2 H68A_2 119.7 . . ?
C70A_2 C69A_2 C68A_2 122.1(7) . . ?
C70A_2 C69A_2 H69A_2 119.0 . . ?
C68A_2 C69A_2 H69A_2 119.0 . . ?
C69A_2 C70A_2 C71A_2 116.6(7) . . ?
C69A_2 C70A_2 C73A_2 120.3(7) . . ?
C71A_2 C70A_2 C73A_2 122.7(7) . . ?
C72A_2 C71A_2 C70A_2 121.5(8) . . ?
C72A_2 C71A_2 H71A_2 119.2 . . ?
C70A_2 C71A_2 H71A_2 119.2 . . ?
C71A_2 C72A_2 C67A_2 119.8(7) . . ?
C71A_2 C72A_2 H72A_2 120.1 . . ?
C67A_2 C72A_2 H72A_2 120.1 . . ?
C74A_2 C73A_2 C75A_2 109.7(9) . . ?
C74A_2 C73A_2 C70A_2 110.0(7) . . ?
C75A_2 C73A_2 C70A_2 110.2(7) . . ?
C74A_2 C73A_2 C76A_2 108.0(8) . . ?
C75A_2 C73A_2 C76A_2 108.8(8) . . ?
C70A_2 C73A_2 C76A_2 110.1(7) . . ?
C73A_2 C74A_2 H74A_2 109.5 . . ?
C73A_2 C74A_2 H74B_2 109.5 . . ?
H74A_2 C74A_2 H74B_2 109.5 . . ?
C73A_2 C74A_2 H74C_2 109.5 . . ?
H74A_2 C74A_2 H74C_2 109.5 . . ?
H74B_2 C74A_2 H74C_2 109.5 . . ?
C73A_2 C75A_2 H75A_2 109.5 . . ?
C73A_2 C75A_2 H75B_2 109.5 . . ?
H75A_2 C75A_2 H75B_2 109.5 . . ?
C73A_2 C75A_2 H75C_2 109.5 . . ?
H75A_2 C75A_2 H75C_2 109.5 . . ?
H75B_2 C75A_2 H75C_2 109.5 . . ?
C73A_2 C76A_2 H76A_2 109.5 . . ?
C73A_2 C76A_2 H76B_2 109.5 . . ?
H76A_2 C76A_2 H76B_2 109.5 . . ?
C73A_2 C76A_2 H76C_2 109.5 . . ?
H76A_2 C76A_2 H76C_2 109.5 . . ?
H76B_2 C76A_2 H76C_2 109.5 . . ?
C68B_2 C67B_2 C72B_2 115.6(13) . . ?
C68B_2 C67B_2 C56_2 129.1(16) . . ?
C72B_2 C67B_2 C56_2 114.0(15) . . ?
C67B_2 C68B_2 C69B_2 121.1(15) . . ?
C67B_2 C68B_2 H68B_2 119.5 . . ?
C69B_2 C68B_2 H68B_2 119.5 . . ?
C70B_2 C69B_2 C68B_2 120.3(16) . . ?
C70B_2 C69B_2 H69B_2 119.8 . . ?
C68B_2 C69B_2 H69B_2 119.8 . . ?
C71B_2 C70B_2 C69B_2 115.0(13) . . ?
C71B_2 C70B_2 C73B_2 120.4(13) . . ?
C69B_2 C70B_2 C73B_2 122.3(13) . . ?
C70B_2 C71B_2 C72B_2 120.4(15) . . ?
C70B_2 C71B_2 H71B_2 119.8 . . ?
C72B_2 C71B_2 H71B_2 119.8 . . ?
C71B_2 C72B_2 C67B_2 122.4(15) . . ?
C71B_2 C72B_2 H72B_2 118.8 . . ?
C67B_2 C72B_2 H72B_2 118.8 . . ?
C74B_2 C73B_2 C76B_2 109.4(13) . . ?
C74B_2 C73B_2 C70B_2 109.5(14) . . ?
C76B_2 C73B_2 C70B_2 109.1(11) . . ?
C74B_2 C73B_2 C75B_2 107.0(14) . . ?
C76B_2 C73B_2 C75B_2 114.0(13) . . ?
C70B_2 C73B_2 C75B_2 107.9(13) . . ?
C73B_2 C74B_2 H74D_2 109.5 . . ?
C73B_2 C74B_2 H74E_2 109.5 . . ?
H74D_2 C74B_2 H74E_2 109.5 . . ?
C73B_2 C74B_2 H74F_2 109.5 . . ?
H74D_2 C74B_2 H74F_2 109.5 . . ?
H74E_2 C74B_2 H74F_2 109.5 . . ?
C73B_2 C75B_2 H75D_2 109.5 . . ?
C73B_2 C75B_2 H75E_2 109.5 . . ?
H75D_2 C75B_2 H75E_2 109.5 . . ?
C73B_2 C75B_2 H75F_2 109.5 . . ?
H75D_2 C75B_2 H75F_2 109.5 . . ?
H75E_2 C75B_2 H75F_2 109.5 . . ?
C73B_2 C76B_2 H76D_2 109.5 . . ?
C73B_2 C76B_2 H76E_2 109.5 . . ?
H76D_2 C76B_2 H76E_2 109.5 . . ?
C73B_2 C76B_2 H76F_2 109.5 . . ?
H76D_2 C76B_2 H76F_2 109.5 . . ?
H76E_2 C76B_2 H76F_2 109.5 . . ?

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
C82A C77A C78A C79A 0.0 . . . . ?
C83A C77A C78A C79A 177.6(10) . . . . ?
C77A C78A C79A C80A 0.0 . . . . ?
C78A C79A C80A C81A 0.0 . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C80A C81A C82A C77A 0.0 . . . . ?
C78A C77A C82A C81A 0.0 . . . . ?
C83A C77A C82A C81A -177.5(10) . . . . ?
C82B C77B C78B C79B 0.0 . . . . ?
C83B C77B C78B C79B -177.2(10) . . . . ?
C77B C78B C79B C80B 0.0 . . . . ?
C78B C79B C80B C81B 0.0 . . . . ?
C79B C80B C81B C82B 0.0 . . . . ?
C80B C81B C82B C77B 0.0 . . . . ?
C78B C77B C82B C81B 0.0 . . . . ?
C83B C77B C82B C81B 177.2(10) . . . . ?
C82C C77C C78C C79C 0.0 . . . . ?
C83C C77C C78C C79C -178.9(11) . . . . ?
C77C C78C C79C C80C 0.0 . . . . ?
C78C C79C C80C C81C 0.0 . . . . ?
C79C C80C C81C C82C 0.0 . . . . ?
C80C C81C C82C C77C 0.0 . . . . ?
C78C C77C C82C C81C 0.0 . . . . ?
C83C C77C C82C C81C 178.9(11) . . . . ?
C82D C77D C78D C79D 0.0 . . . . ?
C83D C77D C78D C79D 175.8(14) . . . . ?
C77D C78D C79D C80D 0.0 . . . . ?
C78D C79D C80D C81D 0.0 . . . . ?
C79D C80D C81D C82D 0.0 . . . . ?
C80D C81D C82D C77D 0.0 . . . . ?
C78D C77D C82D C81D 0.0 . . . . ?
C83D C77D C82D C81D -176.0(14) . . . . ?
C82E C77E C78E C79E 0.0 . . . . ?
C83E C77E C78E C79E -175(2) . . . . ?
C77E C78E C79E C80E 0.0 . . . . ?
C78E C79E C80E C81E 0.0 . . . . ?
C79E C80E C81E C82E 0.0 . . . . ?
C80E C81E C82E C77E 0.0 . . . . ?
C78E C77E C82E C81E 0.0 . . . . ?
C83E C77E C82E C81E 175(2) . . . . ?
C20_1 N1_1 C1_1 O1_1 -173.3(3) . . . . ?
C25_1 N1_1 C1_1 O1_1 3.9(4) . . . . ?
C20_1 N1_1 C1_1 C2_1 8.2(4) . . . . ?
C25_1 N1_1 C1_1 C2_1 -174.6(3) . . . . ?
O1_1 C1_1 C2_1 C3_1 -8.4(5) . . . . ?
N1_1 C1_1 C2_1 C3_1 170.1(3) . . . . ?
O1_1 C1_1 C2_1 C21_1 170.9(3) . . . . ?
N1_1 C1_1 C2_1 C21_1 -10.7(4) . . . . ?
C21_1 C2_1 C3_1 C4_1 1.2(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -179.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.8(5) . . . . ?
C3_1 C4_1 C5_1 C22_1 -0.2(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 179.7(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2.2(5) . . . . ?
C22_1 C5_1 C6_1 C7_1 177.7(3) . . . . ?
C4_1 C5_1 C6_1 C23_1 179.5(3) . . . . ?
C22_1 C5_1 C6_1 C23_1 -0.6(4) . . . . ?
C23_1 C6_1 C7_1 C8_1 -2.5(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 179.2(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 2.5(5) . . . . ?
C7_1 C8_1 C9_1 C24_1 0.4(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 -179.0(3) . . . . ?
C11_1 N2_1 C10_1 O3_1 174.0(3) . . . . ?
C51_1 N2_1 C10_1 O3_1 -1.1(4) . . . . ?
C11_1 N2_1 C10_1 C9_1 -7.1(4) . . . . ?
C51_1 N2_1 C10_1 C9_1 177.8(3) . . . . ?
C8_1 C9_1 C10_1 O3_1 8.9(5) . . . . ?
C24_1 C9_1 C10_1 O3_1 -170.5(3) . . . . ?
C8_1 C9_1 C10_1 N2_1 -170.0(3) . . . . ?
C24_1 C9_1 C10_1 N2_1 10.6(4) . . . . ?
C10_1 N2_1 C11_1 O4_1 176.8(3) . . . . ?
C51_1 N2_1 C11_1 O4_1 -8.2(5) . . . . ?
C10_1 N2_1 C11_1 C12_1 -2.5(5) . . . . ?
C51_1 N2_1 C11_1 C12_1 172.5(3) . . . . ?
O4_1 C11_1 C12_1 C13_1 6.8(5) . . . . ?
N2_1 C11_1 C12_1 C13_1 -174.0(3) . . . . ?
O4_1 C11_1 C12_1 C24_1 -170.2(3) . . . . ?
N2_1 C11_1 C12_1 C24_1 9.1(4) . . . . ?
C24_1 C12_1 C13_1 C14_1 0.8(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 -176.1(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 2.1(5) . . . . ?
C13_1 C14_1 C15_1 C23_1 -2.7(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 175.9(3) . . . . ?
C14_1 C15_1 C16_1 C17_1 1.1(5) . . . . ?
C23_1 C15_1 C16_1 C17_1 179.7(3) . . . . ?
C14_1 C15_1 C16_1 C22_1 -177.4(3) . . . . ?
C23_1 C15_1 C16_1 C22_1 1.2(4) . . . . ?
C22_1 C16_1 C17_1 C18_1 4.0(4) . . . . ?
C15_1 C16_1 C17_1 C18_1 -174.5(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 -1.4(5) . . . . ?
C17_1 C18_1 C19_1 C21_1 -3.5(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 173.5(3) . . . . ?
C1_1 N1_1 C20_1 O2_1 -177.1(3) . . . . ?
C25_1 N1_1 C20_1 O2_1 5.7(4) . . . . ?
C1_1 N1_1 C20_1 C19_1 2.2(4) . . . . ?
C25_1 N1_1 C20_1 C19_1 -175.0(2) . . . . ?
C18_1 C19_1 C20_1 O2_1 -8.5(4) . . . . ?
C21_1 C19_1 C20_1 O2_1 168.5(3) . . . . ?
C18_1 C19_1 C20_1 N1_1 172.2(3) . . . . ?
C21_1 C19_1 C20_1 N1_1 -10.8(4) . . . . ?
C3_1 C2_1 C21_1 C19_1 -178.2(3) . . . . ?
C1_1 C2_1 C21_1 C19_1 2.5(4) . . . . ?
C3_1 C2_1 C21_1 C22_1 1.4(4) . . . . ?
C1_1 C2_1 C21_1 C22_1 -177.9(3) . . . . ?
C18_1 C19_1 C21_1 C2_1 -174.6(3) . . . . ?
C20_1 C19_1 C21_1 C2_1 8.4(4) . . . . ?
C18_1 C19_1 C21_1 C22_1 5.8(4) . . . . ?
C20_1 C19_1 C21_1 C22_1 -171.2(3) . . . . ?
C2_1 C21_1 C22_1 C16_1 177.2(3) . . . . ?
C19_1 C21_1 C22_1 C16_1 -3.2(4) . . . . ?
C2_1 C21_1 C22_1 C5_1 -3.4(4) . . . . ?
C19_1 C21_1 C22_1 C5_1 176.2(3) . . . . ?
C17_1 C16_1 C22_1 C21_1 -1.6(4) . . . . ?
C15_1 C16_1 C22_1 C21_1 176.9(3) . . . . ?
C17_1 C16_1 C22_1 C5_1 179.0(3) . . . . ?
C15_1 C16_1 C22_1 C5_1 -2.5(4) . . . . ?
C4_1 C5_1 C22_1 C21_1 2.8(4) . . . . ?
C6_1 C5_1 C22_1 C21_1 -177.2(3) . . . . ?
C4_1 C5_1 C22_1 C16_1 -177.9(3) . . . . ?
C6_1 C5_1 C22_1 C16_1 2.2(4) . . . . ?
C7_1 C6_1 C23_1 C24_1 -0.4(4) . . . . ?
C5_1 C6_1 C23_1 C24_1 177.9(3) . . . . ?
C7_1 C6_1 C23_1 C15_1 -179.0(3) . . . . ?
C5_1 C6_1 C23_1 C15_1 -0.7(4) . . . . ?
C14_1 C15_1 C23_1 C6_1 179.0(3) . . . . ?
C16_1 C15_1 C23_1 C6_1 0.4(4) . . . . ?
C14_1 C15_1 C23_1 C24_1 0.4(4) . . . . ?
C16_1 C15_1 C23_1 C24_1 -178.2(3) . . . . ?
C13_1 C12_1 C24_1 C9_1 177.5(3) . . . . ?
C11_1 C12_1 C24_1 C9_1 -5.6(4) . . . . ?
C13_1 C12_1 C24_1 C23_1 -3.1(5) . . . . ?
C11_1 C12_1 C24_1 C23_1 173.8(3) . . . . ?
C8_1 C9_1 C24_1 C12_1 176.2(3) . . . . ?
C10_1 C9_1 C24_1 C12_1 -4.4(4) . . . . ?
C8_1 C9_1 C24_1 C23_1 -3.3(4) . . . . ?
C10_1 C9_1 C24_1 C23_1 176.1(3) . . . . ?
C6_1 C23_1 C24_1 C12_1 -176.2(3) . . . . ?
C15_1 C23_1 C24_1 C12_1 2.4(4) . . . . ?
C6_1 C23_1 C24_1 C9_1 3.2(4) . . . . ?
C15_1 C23_1 C24_1 C9_1 -178.1(3) . . . . ?
C1_1 N1_1 C25_1 C30_1 85.6(4) . . . . ?
C20_1 N1_1 C25_1 C30_1 -97.0(4) . . . . ?
C1_1 N1_1 C25_1 C26_1 -101.3(4) . . . . ?
C20_1 N1_1 C25_1 C26_1 76.1(4) . . . . ?
C30_1 C25_1 C26_1 C27_1 -0.8(5) . . . . ?
N1_1 C25_1 C26_1 C27_1 -173.7(3) . . . . ?
C30_1 C25_1 C26_1 C31_1 175.5(3) . . . . ?
N1_1 C25_1 C26_1 C31_1 2.6(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.5(6) . . . . ?
C31_1 C26_1 C27_1 C28_1 -175.9(4) . . . . ?
C26_1 C27_1 C28_1 C29_1 -0.3(6) . . . . ?
C27_1 C28_1 C29_1 C30_1 0.4(6) . . . . ?
C28_1 C29_1 C30_1 C25_1 -0.7(6) . . . . ?
C28_1 C29_1 C30_1 C41_1 175.4(4) . . . . ?
C26_1 C25_1 C30_1 C29_1 0.9(5) . . . . ?
N1_1 C25_1 C30_1 C29_1 173.7(3) . . . . ?
C26_1 C25_1 C30_1 C41_1 -175.0(3) . . . . ?
N1_1 C25_1 C30_1 C41_1 -2.2(5) . . . . ?
C27_1 C26_1 C31_1 C32_1 -111.9(4) . . . . ?
C25_1 C26_1 C31_1 C32_1 71.8(5) . . . . ?
C27_1 C26_1 C31_1 C36_1 66.3(5) . . . . ?
C25_1 C26_1 C31_1 C36_1 -110.0(4) . . . . ?
C36_1 C31_1 C32_1 C33_1 -0.7(5) . . . . ?
C26_1 C31_1 C32_1 C33_1 177.5(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.5(6) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.5(5) . . . . ?
C32_1 C33_1 C34_1 C37_1 176.9(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 -1.3(6) . . . . ?
C37_1 C34_1 C35_1 C36_1 -177.8(3) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.0(5) . . . . ?
C26_1 C31_1 C36_1 C35_1 -178.3(3) . . . . ?
C34_1 C35_1 C36_1 C31_1 1.0(6) . . . . ?
C33_1 C34_1 C37_1 C39_1 17.2(5) . . . . ?
C35_1 C34_1 C37_1 C39_1 -166.5(4) . . . . ?
C33_1 C34_1 C37_1 C38_1 -104.2(4) . . . . ?
C35_1 C34_1 C37_1 C38_1 72.1(5) . . . . ?
C33_1 C34_1 C37_1 C40_1 137.3(4) . . . . ?
C35_1 C34_1 C37_1 C40_1 -46.4(4) . . . . ?
C29_1 C30_1 C41_1 C46_1 108.6(4) . . . . ?
C25_1 C30_1 C41_1 C46_1 -75.6(5) . . . . ?
C29_1 C30_1 C41_1 C42_1 -66.7(5) . . . . ?
C25_1 C30_1 C41_1 C42_1 109.1(4) . . . . ?
C46_1 C41_1 C42_1 C43_1 -1.6(5) . . . . ?
C30_1 C41_1 C42_1 C43_1 173.9(3) . . . . ?
C41_1 C42_1 C43_1 C44_1 -0.6(6) . . . . ?
C42_1 C43_1 C44_1 C45_1 1.8(5) . . . . ?
C42_1 C43_1 C44_1 C47_1 -175.6(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 -0.7(5) . . . . ?
C47_1 C44_1 C45_1 C46_1 176.6(3) . . . . ?
C42_1 C41_1 C46_1 C45_1 2.7(5) . . . . ?
C30_1 C41_1 C46_1 C45_1 -172.7(3) . . . . ?
C44_1 C45_1 C46_1 C41_1 -1.6(5) . . . . ?
C45_1 C44_1 C47_1 C49_1 4.4(5) . . . . ?
C43_1 C44_1 C47_1 C49_1 -178.4(3) . . . . ?
C45_1 C44_1 C47_1 C50_1 126.3(4) . . . . ?
C43_1 C44_1 C47_1 C50_1 -56.6(4) . . . . ?
C45_1 C44_1 C47_1 C48_1 -113.9(4) . . . . ?
C43_1 C44_1 C47_1 C48_1 63.3(4) . . . . ?
C10_1 N2_1 C51_1 C56_1 -82.3(4) . . . . ?
C11_1 N2_1 C51_1 C56_1 102.2(4) . . . . ?
C10_1 N2_1 C51_1 C52_1 92.6(4) . . . . ?
C11_1 N2_1 C51_1 C52_1 -82.9(4) . . . . ?
C56_1 C51_1 C52_1 C53_1 1.2(6) . . . . ?
N2_1 C51_1 C52_1 C53_1 -173.5(3) . . . . ?
C56_1 C51_1 C52_1 C57A_1 -177.4(6) . . . . ?
N2_1 C51_1 C52_1 C57A_1 7.9(7) . . . . ?
C56_1 C51_1 C52_1 C57B_1 -180.0(8) . . . . ?
N2_1 C51_1 C52_1 C57B_1 5.3(9) . . . . ?
C51_1 C52_1 C53_1 C54_1 -0.9(6) . . . . ?
C57A_1 C52_1 C53_1 C54_1 177.6(7) . . . . ?
C57B_1 C52_1 C53_1 C54_1 -179.9(7) . . . . ?
C52_1 C53_1 C54_1 C55_1 0.2(7) . . . . ?
C53_1 C54_1 C55_1 C56_1 0.4(7) . . . . ?
C52_1 C51_1 C56_1 C55_1 -0.7(6) . . . . ?
N2_1 C51_1 C56_1 C55_1 173.9(3) . . . . ?
C52_1 C51_1 C56_1 C67B_1 172.5(12) . . . . ?
N2_1 C51_1 C56_1 C67B_1 -12.9(12) . . . . ?
C52_1 C51_1 C56_1 C67A_1 -174.7(6) . . . . ?
N2_1 C51_1 C56_1 C67A_1 -0.1(7) . . . . ?
C54_1 C55_1 C56_1 C51_1 -0.1(6) . . . . ?
C54_1 C55_1 C56_1 C67B_1 -173.5(10) . . . . ?
C54_1 C55_1 C56_1 C67A_1 174.2(6) . . . . ?
C53_1 C52_1 C57A_1 C58A_1 -97(2) . . . . ?
C51_1 C52_1 C57A_1 C58A_1 82(2) . . . . ?
C53_1 C52_1 C57A_1 C62A_1 76(2) . . . . ?
C51_1 C52_1 C57A_1 C62A_1 -106(2) . . . . ?
C62A_1 C57A_1 C58A_1 C59A_1 2(3) . . . . ?
C52_1 C57A_1 C58A_1 C59A_1 174.2(15) . . . . ?
C57A_1 C58A_1 C59A_1 C60A_1 -5(2) . . . . ?
C58A_1 C59A_1 C60A_1 C61A_1 9(2) . . . . ?
C58A_1 C59A_1 C60A_1 C63A_1 -173.4(13) . . . . ?
C59A_1 C60A_1 C61A_1 C62A_1 -9(3) . . . . ?
C63A_1 C60A_1 C61A_1 C62A_1 173.0(13) . . . . ?
C58A_1 C57A_1 C62A_1 C61A_1 -2(3) . . . . ?
C52_1 C57A_1 C62A_1 C61A_1 -174.5(15) . . . . ?
C60A_1 C61A_1 C62A_1 C57A_1 6(2) . . . . ?
C61A_1 C60A_1 C63A_1 C64A_1 42(2) . . . . ?
C59A_1 C60A_1 C63A_1 C64A_1 -136(2) . . . . ?
C61A_1 C60A_1 C63A_1 C66A_1 162.4(16) . . . . ?
C59A_1 C60A_1 C63A_1 C66A_1 -16(2) . . . . ?
C61A_1 C60A_1 C63A_1 C65A_1 -80.0(19) . . . . ?
C59A_1 C60A_1 C63A_1 C65A_1 102(2) . . . . ?
C53_1 C52_1 C57B_1 C58B_1 -78(3) . . . . ?
C51_1 C52_1 C57B_1 C58B_1 103(3) . . . . ?
C53_1 C52_1 C57B_1 C62B_1 107(3) . . . . ?
C51_1 C52_1 C57B_1 C62B_1 -72(3) . . . . ?
C62B_1 C57B_1 C58B_1 C59B_1 -7(4) . . . . ?
C52_1 C57B_1 C58B_1 C59B_1 178.5(19) . . . . ?
C57B_1 C58B_1 C59B_1 C60B_1 8(3) . . . . ?
C58B_1 C59B_1 C60B_1 C61B_1 -9(3) . . . . ?
C58B_1 C59B_1 C60B_1 C63B_1 176.7(15) . . . . ?
C59B_1 C60B_1 C61B_1 C62B_1 10(3) . . . . ?
C63B_1 C60B_1 C61B_1 C62B_1 -176.2(17) . . . . ?
C60B_1 C61B_1 C62B_1 C57B_1 -10(3) . . . . ?
C58B_1 C57B_1 C62B_1 C61B_1 7(4) . . . . ?
C52_1 C57B_1 C62B_1 C61B_1 -178(2) . . . . ?
C61B_1 C60B_1 C63B_1 C64B_1 -12(3) . . . . ?
C59B_1 C60B_1 C63B_1 C64B_1 161.1(18) . . . . ?
C61B_1 C60B_1 C63B_1 C65B_1 -133(2) . . . . ?
C59B_1 C60B_1 C63B_1 C65B_1 41(2) . . . . ?
C61B_1 C60B_1 C63B_1 C66B_1 108(2) . . . . ?
C59B_1 C60B_1 C63B_1 C66B_1 -78(2) . . . . ?
C51_1 C56_1 C67A_1 C68A_1 -60.4(18) . . . . ?
C55_1 C56_1 C67A_1 C68A_1 125.7(13) . . . . ?
C51_1 C56_1 C67A_1 C72A_1 127.6(13) . . . . ?
C55_1 C56_1 C67A_1 C72A_1 -46.3(17) . . . . ?
C72A_1 C67A_1 C68A_1 C69A_1 -2.6(19) . . . . ?
C56_1 C67A_1 C68A_1 C69A_1 -174.8(12) . . . . ?
C67A_1 C68A_1 C69A_1 C70A_1 -0.4(14) . . . . ?
C68A_1 C69A_1 C70A_1 C71A_1 2.4(10) . . . . ?
C68A_1 C69A_1 C70A_1 C73A_1 -179.0(7) . . . . ?
C69A_1 C70A_1 C71A_1 C72A_1 -1.5(12) . . . . ?
C73A_1 C70A_1 C71A_1 C72A_1 179.9(8) . . . . ?
C70A_1 C71A_1 C72A_1 C67A_1 -1.6(17) . . . . ?
C68A_1 C67A_1 C72A_1 C71A_1 4(2) . . . . ?
C56_1 C67A_1 C72A_1 C71A_1 176.0(12) . . . . ?
C71A_1 C70A_1 C73A_1 C74A_1 -174.5(7) . . . . ?
C69A_1 C70A_1 C73A_1 C74A_1 7.0(9) . . . . ?
C71A_1 C70A_1 C73A_1 C76A_1 63.9(9) . . . . ?
C69A_1 C70A_1 C73A_1 C76A_1 -114.7(7) . . . . ?
C71A_1 C70A_1 C73A_1 C75A_1 -54.4(8) . . . . ?
C69A_1 C70A_1 C73A_1 C75A_1 127.1(7) . . . . ?
C51_1 C56_1 C67B_1 C68B_1 -61(3) . . . . ?
C55_1 C56_1 C67B_1 C68B_1 112(3) . . . . ?
C51_1 C56_1 C67B_1 C72B_1 118(2) . . . . ?
C55_1 C56_1 C67B_1 C72B_1 -69(3) . . . . ?
C72B_1 C67B_1 C68B_1 C69B_1 3(4) . . . . ?
C56_1 C67B_1 C68B_1 C69B_1 -178(2) . . . . ?
C67B_1 C68B_1 C69B_1 C70B_1 1(3) . . . . ?
C68B_1 C69B_1 C70B_1 C71B_1 -3(2) . . . . ?
C68B_1 C69B_1 C70B_1 C73B_1 175.1(13) . . . . ?
C69B_1 C70B_1 C71B_1 C72B_1 2(2) . . . . ?
C73B_1 C70B_1 C71B_1 C72B_1 -176.2(15) . . . . ?
C68B_1 C67B_1 C72B_1 C71B_1 -5(4) . . . . ?
C56_1 C67B_1 C72B_1 C71B_1 176(2) . . . . ?
C70B_1 C71B_1 C72B_1 C67B_1 2(3) . . . . ?
C71B_1 C70B_1 C73B_1 C75B_1 -6.5(18) . . . . ?
C69B_1 C70B_1 C73B_1 C75B_1 175.2(13) . . . . ?
C71B_1 C70B_1 C73B_1 C74B_1 -127.8(16) . . . . ?
C69B_1 C70B_1 C73B_1 C74B_1 53.9(17) . . . . ?
C71B_1 C70B_1 C73B_1 C76B_1 113.9(15) . . . . ?
C69B_1 C70B_1 C73B_1 C76B_1 -64.4(15) . . . . ?
C20_2 N1_2 C1_2 O1_2 177.8(3) . . . . ?
C25_2 N1_2 C1_2 O1_2 -6.3(4) . . . . ?
C20_2 N1_2 C1_2 C2_2 -4.4(4) . . . . ?
C25_2 N1_2 C1_2 C2_2 171.6(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 -1.5(5) . . . . ?
N1_2 C1_2 C2_2 C3_2 -179.2(3) . . . . ?
O1_2 C1_2 C2_2 C21_2 177.9(3) . . . . ?
N1_2 C1_2 C2_2 C21_2 0.2(4) . . . . ?
C21_2 C2_2 C3_2 C4_2 -2.1(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 177.3(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(5) . . . . ?
C3_2 C4_2 C5_2 C22_2 1.4(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -179.8(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 3.7(5) . . . . ?
C22_2 C5_2 C6_2 C7_2 -177.4(3) . . . . ?
C4_2 C5_2 C6_2 C23_2 -174.5(3) . . . . ?
C22_2 C5_2 C6_2 C23_2 4.4(4) . . . . ?
C23_2 C6_2 C7_2 C8_2 2.5(5) . . . . ?
C5_2 C6_2 C7_2 C8_2 -175.8(3) . . . . ?
C6_2 C7_2 C8_2 C9_2 0.2(6) . . . . ?
C7_2 C8_2 C9_2 C24_2 -2.4(5) . . . . ?
C7_2 C8_2 C9_2 C10_2 176.7(3) . . . . ?
C11_2 N2_2 C10_2 O3_2 179.6(3) . . . . ?
C51_2 N2_2 C10_2 O3_2 -8.7(5) . . . . ?
C11_2 N2_2 C10_2 C9_2 -1.5(5) . . . . ?
C51_2 N2_2 C10_2 C9_2 170.1(3) . . . . ?
C8_2 C9_2 C10_2 O3_2 -0.4(5) . . . . ?
C24_2 C9_2 C10_2 O3_2 178.7(3) . . . . ?
C8_2 C9_2 C10_2 N2_2 -179.3(3) . . . . ?
C24_2 C9_2 C10_2 N2_2 -0.2(5) . . . . ?
C10_2 N2_2 C11_2 O4_2 179.9(3) . . . . ?
C51_2 N2_2 C11_2 O4_2 8.4(4) . . . . ?
C10_2 N2_2 C11_2 C12_2 1.1(4) . . . . ?
C51_2 N2_2 C11_2 C12_2 -170.4(3) . . . . ?
O4_2 C11_2 C12_2 C13_2 1.8(4) . . . . ?
N2_2 C11_2 C12_2 C13_2 -179.4(3) . . . . ?
O4_2 C11_2 C12_2 C24_2 -177.7(3) . . . . ?
N2_2 C11_2 C12_2 C24_2 1.1(4) . . . . ?
C24_2 C12_2 C13_2 C14_2 1.4(4) . . . . ?
C11_2 C12_2 C13_2 C14_2 -178.2(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.2(5) . . . . ?
C13_2 C14_2 C15_2 C23_2 -2.6(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 176.4(3) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0(4) . . . . ?
C23_2 C15_2 C16_2 C17_2 178.9(3) . . . . ?
C14_2 C15_2 C16_2 C22_2 -178.4(3) . . . . ?
C23_2 C15_2 C16_2 C22_2 0.5(4) . . . . ?
C22_2 C16_2 C17_2 C18_2 0.4(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 -178.0(3) . . . . ?
C16_2 C17_2 C18_2 C19_2 -0.5(5) . . . . ?
C17_2 C18_2 C19_2 C21_2 0.6(5) . . . . ?
C17_2 C18_2 C19_2 C20_2 -177.9(3) . . . . ?
C1_2 N1_2 C20_2 O2_2 -176.6(3) . . . . ?
C25_2 N1_2 C20_2 O2_2 7.3(4) . . . . ?
C1_2 N1_2 C20_2 C19_2 4.6(4) . . . . ?
C25_2 N1_2 C20_2 C19_2 -171.5(3) . . . . ?
C18_2 C19_2 C20_2 O2_2 -1.0(5) . . . . ?
C21_2 C19_2 C20_2 O2_2 -179.4(3) . . . . ?
C18_2 C19_2 C20_2 N1_2 177.8(3) . . . . ?
C21_2 C19_2 C20_2 N1_2 -0.6(4) . . . . ?
C18_2 C19_2 C21_2 C22_2 -0.5(4) . . . . ?
C20_2 C19_2 C21_2 C22_2 177.9(3) . . . . ?
C18_2 C19_2 C21_2 C2_2 178.4(3) . . . . ?
C20_2 C19_2 C21_2 C2_2 -3.2(4) . . . . ?
C3_2 C2_2 C21_2 C19_2 -177.1(3) . . . . ?
C1_2 C2_2 C21_2 C19_2 3.4(4) . . . . ?
C3_2 C2_2 C21_2 C22_2 1.7(4) . . . . ?
C1_2 C2_2 C21_2 C22_2 -177.7(3) . . . . ?
C19_2 C21_2 C22_2 C5_2 179.1(3) . . . . ?
C2_2 C21_2 C22_2 C5_2 0.2(4) . . . . ?
C19_2 C21_2 C22_2 C16_2 0.3(4) . . . . ?
C2_2 C21_2 C22_2 C16_2 -178.5(3) . . . . ?
C4_2 C5_2 C22_2 C21_2 -1.7(4) . . . . ?
C6_2 C5_2 C22_2 C21_2 179.4(3) . . . . ?
C4_2 C5_2 C22_2 C16_2 177.0(3) . . . . ?
C6_2 C5_2 C22_2 C16_2 -1.9(4) . . . . ?
C17_2 C16_2 C22_2 C21_2 -0.3(4) . . . . ?
C15_2 C16_2 C22_2 C21_2 178.2(3) . . . . ?
C17_2 C16_2 C22_2 C5_2 -179.0(3) . . . . ?
C15_2 C16_2 C22_2 C5_2 -0.5(4) . . . . ?
C14_2 C15_2 C23_2 C24_2 1.3(4) . . . . ?
C16_2 C15_2 C23_2 C24_2 -177.6(3) . . . . ?
C14_2 C15_2 C23_2 C6_2 -179.0(3) . . . . ?
C16_2 C15_2 C23_2 C6_2 2.0(4) . . . . ?
C7_2 C6_2 C23_2 C24_2 -3.1(4) . . . . ?
C5_2 C6_2 C23_2 C24_2 175.2(3) . . . . ?
C7_2 C6_2 C23_2 C15_2 177.2(3) . . . . ?
C5_2 C6_2 C23_2 C15_2 -4.5(4) . . . . ?
C8_2 C9_2 C24_2 C12_2 -178.7(3) . . . . ?
C10_2 C9_2 C24_2 C12_2 2.2(5) . . . . ?
C8_2 C9_2 C24_2 C23_2 1.7(5) . . . . ?
C10_2 C9_2 C24_2 C23_2 -177.4(3) . . . . ?
C13_2 C12_2 C24_2 C9_2 177.8(3) . . . . ?
C11_2 C12_2 C24_2 C9_2 -2.7(4) . . . . ?
C13_2 C12_2 C24_2 C23_2 -2.5(4) . . . . ?
C11_2 C12_2 C24_2 C23_2 177.0(3) . . . . ?
C15_2 C23_2 C24_2 C9_2 -179.2(3) . . . . ?
C6_2 C23_2 C24_2 C9_2 1.1(4) . . . . ?
C15_2 C23_2 C24_2 C12_2 1.2(4) . . . . ?
C6_2 C23_2 C24_2 C12_2 -178.5(3) . . . . ?
C20_2 N1_2 C25_2 C26_2 -94.9(3) . . . . ?
C1_2 N1_2 C25_2 C26_2 88.8(4) . . . . ?
C20_2 N1_2 C25_2 C30_2 79.9(4) . . . . ?
C1_2 N1_2 C25_2 C30_2 -96.4(3) . . . . ?
C30_2 C25_2 C26_2 C27_2 -1.1(5) . . . . ?
N1_2 C25_2 C26_2 C27_2 173.5(3) . . . . ?
C30_2 C25_2 C26_2 C31_2 177.4(3) . . . . ?
N1_2 C25_2 C26_2 C31_2 -8.0(4) . . . . ?
C25_2 C26_2 C27_2 C28_2 -2.3(5) . . . . ?
C31_2 C26_2 C27_2 C28_2 179.1(3) . . . . ?
C26_2 C27_2 C28_2 C29_2 3.2(5) . . . . ?
C27_2 C28_2 C29_2 C30_2 -0.6(5) . . . . ?
C28_2 C29_2 C30_2 C25_2 -2.7(5) . . . . ?
C28_2 C29_2 C30_2 C41_2 176.5(3) . . . . ?
C26_2 C25_2 C30_2 C29_2 3.6(5) . . . . ?
N1_2 C25_2 C30_2 C29_2 -171.0(3) . . . . ?
C26_2 C25_2 C30_2 C41_2 -175.6(3) . . . . ?
N1_2 C25_2 C30_2 C41_2 9.7(4) . . . . ?
C27_2 C26_2 C31_2 C36_2 -81.9(4) . . . . ?
C25_2 C26_2 C31_2 C36_2 99.6(4) . . . . ?
C27_2 C26_2 C31_2 C32_2 93.1(4) . . . . ?
C25_2 C26_2 C31_2 C32_2 -85.4(4) . . . . ?
C36_2 C31_2 C32_2 C33_2 1.3(5) . . . . ?
C26_2 C31_2 C32_2 C33_2 -173.8(3) . . . . ?
C31_2 C32_2 C33_2 C34_2 -0.5(5) . . . . ?
C32_2 C33_2 C34_2 C35_2 -0.6(5) . . . . ?
C32_2 C33_2 C34_2 C37_2 177.1(3) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.9(5) . . . . ?
C37_2 C34_2 C35_2 C36_2 -176.9(3) . . . . ?
C34_2 C35_2 C36_2 C31_2 -0.1(5) . . . . ?
C32_2 C31_2 C36_2 C35_2 -1.0(5) . . . . ?
C26_2 C31_2 C36_2 C35_2 174.1(3) . . . . ?
C35_2 C34_2 C37_2 C40_2 68.8(5) . . . . ?
C33_2 C34_2 C37_2 C40_2 -108.8(4) . . . . ?
C35_2 C34_2 C37_2 C38_2 -171.9(4) . . . . ?
C33_2 C34_2 C37_2 C38_2 10.5(6) . . . . ?
C35_2 C34_2 C37_2 C39_2 -51.6(5) . . . . ?
C33_2 C34_2 C37_2 C39_2 130.8(4) . . . . ?
C29_2 C30_2 C41_2 C46_2 62.2(5) . . . . ?
C25_2 C30_2 C41_2 C46_2 -118.6(4) . . . . ?
C29_2 C30_2 C41_2 C42_2 -116.1(4) . . . . ?
C25_2 C30_2 C41_2 C42_2 63.1(5) . . . . ?
C46_2 C41_2 C42_2 C43_2 0.2(6) . . . . ?
C30_2 C41_2 C42_2 C43_2 178.6(4) . . . . ?
C41_2 C42_2 C43_2 C44_2 -0.2(7) . . . . ?
C42_2 C43_2 C44_2 C45_2 -0.3(6) . . . . ?
C42_2 C43_2 C44_2 C47B_2 -177.6(7) . . . . ?
C42_2 C43_2 C44_2 C47A_2 178.7(5) . . . . ?
C43_2 C44_2 C45_2 C46_2 0.9(6) . . . . ?
C47B_2 C44_2 C45_2 C46_2 178.2(7) . . . . ?
C47A_2 C44_2 C45_2 C46_2 -178.1(5) . . . . ?
C44_2 C45_2 C46_2 C41_2 -1.0(7) . . . . ?
C42_2 C41_2 C46_2 C45_2 0.4(6) . . . . ?
C30_2 C41_2 C46_2 C45_2 -178.0(4) . . . . ?
C45_2 C44_2 C47A_2 C50A_2 -63.0(9) . . . . ?
C43_2 C44_2 C47A_2 C50A_2 118.1(7) . . . . ?
C45_2 C44_2 C47A_2 C48A_2 174.9(7) . . . . ?
C43_2 C44_2 C47A_2 C48A_2 -4.1(10) . . . . ?
C45_2 C44_2 C47A_2 C49A_2 53.5(8) . . . . ?
C43_2 C44_2 C47A_2 C49A_2 -125.5(6) . . . . ?
C45_2 C44_2 C47B_2 C50B_2 -123.3(10) . . . . ?
C43_2 C44_2 C47B_2 C50B_2 53.9(13) . . . . ?
C45_2 C44_2 C47B_2 C48B_2 116.0(9) . . . . ?
C43_2 C44_2 C47B_2 C48B_2 -66.9(10) . . . . ?
C45_2 C44_2 C47B_2 C49B_2 -1.4(14) . . . . ?
C43_2 C44_2 C47B_2 C49B_2 175.8(8) . . . . ?
C11_2 N2_2 C51_2 C56_2 -97.0(4) . . . . ?
C10_2 N2_2 C51_2 C56_2 90.9(4) . . . . ?
C11_2 N2_2 C51_2 C52_2 89.0(3) . . . . ?
C10_2 N2_2 C51_2 C52_2 -83.2(4) . . . . ?
C56_2 C51_2 C52_2 C53_2 -1.1(5) . . . . ?
N2_2 C51_2 C52_2 C53_2 172.8(3) . . . . ?
C56_2 C51_2 C52_2 C57_2 -179.8(3) . . . . ?
N2_2 C51_2 C52_2 C57_2 -5.9(4) . . . . ?
C51_2 C52_2 C53_2 C54_2 -0.7(5) . . . . ?
C57_2 C52_2 C53_2 C54_2 178.1(3) . . . . ?
C52_2 C53_2 C54_2 C55_2 2.1(5) . . . . ?
C53_2 C54_2 C55_2 C56_2 -1.7(5) . . . . ?
C54_2 C55_2 C56_2 C51_2 0.0(5) . . . . ?
C54_2 C55_2 C56_2 C67A_2 177.6(6) . . . . ?
C54_2 C55_2 C56_2 C67B_2 -176.2(12) . . . . ?
C52_2 C51_2 C56_2 C55_2 1.5(5) . . . . ?
N2_2 C51_2 C56_2 C55_2 -172.2(3) . . . . ?
C52_2 C51_2 C56_2 C67A_2 -176.1(7) . . . . ?
N2_2 C51_2 C56_2 C67A_2 10.2(7) . . . . ?
C52_2 C51_2 C56_2 C67B_2 177.6(11) . . . . ?
N2_2 C51_2 C56_2 C67B_2 3.9(12) . . . . ?
C53_2 C52_2 C57_2 C58_2 -72.7(4) . . . . ?
C51_2 C52_2 C57_2 C58_2 106.0(4) . . . . ?
C53_2 C52_2 C57_2 C62_2 102.4(4) . . . . ?
C51_2 C52_2 C57_2 C62_2 -78.9(4) . . . . ?
C62_2 C57_2 C58_2 C59_2 -2.1(5) . . . . ?
C52_2 C57_2 C58_2 C59_2 173.2(3) . . . . ?
C57_2 C58_2 C59_2 C60_2 -0.3(6) . . . . ?
C58_2 C59_2 C60_2 C61_2 2.4(6) . . . . ?
C58_2 C59_2 C60_2 C63_2 -173.3(4) . . . . ?
C59_2 C60_2 C61_2 C62_2 -2.1(5) . . . . ?
C63_2 C60_2 C61_2 C62_2 173.5(3) . . . . ?
C60_2 C61_2 C62_2 C57_2 -0.2(5) . . . . ?
C58_2 C57_2 C62_2 C61_2 2.4(5) . . . . ?
C52_2 C57_2 C62_2 C61_2 -172.9(3) . . . . ?
C59_2 C60_2 C63_2 C64A_2 -55.5(6) . . . . ?
C61_2 C60_2 C63_2 C64A_2 129.1(5) . . . . ?
C59_2 C60_2 C63_2 C66A_2 66.2(7) . . . . ?
C61_2 C60_2 C63_2 C66A_2 -109.2(6) . . . . ?
C59_2 C60_2 C63_2 C65B_2 -129.3(6) . . . . ?
C61_2 C60_2 C63_2 C65B_2 55.3(6) . . . . ?
C59_2 C60_2 C63_2 C66B_2 109.3(7) . . . . ?
C61_2 C60_2 C63_2 C66B_2 -66.1(7) . . . . ?
C59_2 C60_2 C63_2 C65A_2 -175.0(6) . . . . ?
C61_2 C60_2 C63_2 C65A_2 9.6(7) . . . . ?
C59_2 C60_2 C63_2 C64B_2 -8.3(7) . . . . ?
C61_2 C60_2 C63_2 C64B_2 176.3(6) . . . . ?
C55_2 C56_2 C67A_2 C68A_2 61(2) . . . . ?
C51_2 C56_2 C67A_2 C68A_2 -121.7(15) . . . . ?
C55_2 C56_2 C67A_2 C72A_2 -119.4(18) . . . . ?
C51_2 C56_2 C67A_2 C72A_2 58(2) . . . . ?
C72A_2 C67A_2 C68A_2 C69A_2 4(2) . . . . ?
C56_2 C67A_2 C68A_2 C69A_2 -176.6(13) . . . . ?
C67A_2 C68A_2 C69A_2 C70A_2 -10.3(19) . . . . ?
C68A_2 C69A_2 C70A_2 C71A_2 13.4(17) . . . . ?
C68A_2 C69A_2 C70A_2 C73A_2 -174.4(9) . . . . ?
C69A_2 C70A_2 C71A_2 C72A_2 -10.4(18) . . . . ?
C73A_2 C70A_2 C71A_2 C72A_2 177.6(11) . . . . ?
C70A_2 C71A_2 C72A_2 C67A_2 4(2) . . . . ?
C68A_2 C67A_2 C72A_2 C71A_2 -1(3) . . . . ?
C56_2 C67A_2 C72A_2 C71A_2 179.5(15) . . . . ?
C69A_2 C70A_2 C73A_2 C74A_2 -50.4(13) . . . . ?
C71A_2 C70A_2 C73A_2 C74A_2 121.3(12) . . . . ?
C69A_2 C70A_2 C73A_2 C75A_2 -171.6(12) . . . . ?
C71A_2 C70A_2 C73A_2 C75A_2 0.1(14) . . . . ?
C69A_2 C70A_2 C73A_2 C76A_2 68.4(12) . . . . ?
C71A_2 C70A_2 C73A_2 C76A_2 -119.8(12) . . . . ?
C55_2 C56_2 C67B_2 C68B_2 66(5) . . . . ?
C51_2 C56_2 C67B_2 C68B_2 -110(5) . . . . ?
C55_2 C56_2 C67B_2 C72B_2 -101(3) . . . . ?
C51_2 C56_2 C67B_2 C72B_2 83(4) . . . . ?
C72B_2 C67B_2 C68B_2 C69B_2 -7(6) . . . . ?
C56_2 C67B_2 C68B_2 C69B_2 -173(4) . . . . ?
C67B_2 C68B_2 C69B_2 C70B_2 18(5) . . . . ?
C68B_2 C69B_2 C70B_2 C71B_2 -26(4) . . . . ?
C68B_2 C69B_2 C70B_2 C73B_2 172(2) . . . . ?
C69B_2 C70B_2 C71B_2 C72B_2 23(4) . . . . ?
C73B_2 C70B_2 C71B_2 C72B_2 -173(2) . . . . ?
C70B_2 C71B_2 C72B_2 C67B_2 -14(5) . . . . ?
C68B_2 C67B_2 C72B_2 C71B_2 5(6) . . . . ?
C56_2 C67B_2 C72B_2 C71B_2 173(3) . . . . ?
C71B_2 C70B_2 C73B_2 C74B_2 176(2) . . . . ?
C69B_2 C70B_2 C73B_2 C74B_2 -22(3) . . . . ?
C71B_2 C70B_2 C73B_2 C76B_2 56(2) . . . . ?
C69B_2 C70B_2 C73B_2 C76B_2 -142(2) . . . . ?
C71B_2 C70B_2 C73B_2 C75B_2 -68(2) . . . . ?
C69B_2 C70B_2 C73B_2 C75B_2 94(2) . . . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.050




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[P-3a-P]
_database_code_depnum_ccdc_archive 'CCDC 2284855'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H66 N2 O4, 2(C20 H12), 2(C7 H8)'
_chemical_formula_sum            'C130 H106 N2 O4'
_chemical_formula_weight         1760.16

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   19.1429(12)
_cell_length_b                   12.7014(8)
_cell_length_c                   19.3268(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.922(2)
_cell_angle_gamma                90
_cell_volume                     4597.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      4.19
_cell_measurement_theta_max      72.28

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87845
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.648
_diffrn_reflns_theta_max         72.270
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9064
_reflns_number_gt                8369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.2298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9064
_refine_ls_number_parameters     972
_refine_ls_number_restraints     1487
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.60631(4) 0.88383(6) 0.63182(4) 0.02029(17) Uani 1 1 d . . . . .
O1 O 0.57204(4) 0.96958(5) 0.52725(4) 0.02365(15) Uani 1 1 d . . . . .
O2 O 0.64694(4) 0.79776(5) 0.73569(4) 0.02970(17) Uani 1 1 d . . . . .
C1 C 0.57387(5) 0.88707(7) 0.55983(5) 0.02054(19) Uani 1 1 d . . . . .
C2 C 0.54372(5) 0.78743(7) 0.52742(5) 0.02071(19) Uani 1 1 d . . . . .
C3 C 0.50680(5) 0.78721(8) 0.45813(5) 0.0246(2) Uani 1 1 d . . . . .
H3 H 0.499458 0.851445 0.432470 0.030 Uiso 1 1 calc R U . . .
C4 C 0.48013(5) 0.69329(8) 0.42539(5) 0.0243(2) Uani 1 1 d . . . . .
H4 H 0.454438 0.694835 0.377763 0.029 Uiso 1 1 calc R U . . .
C5 C 0.49032(5) 0.59773(7) 0.46092(5) 0.02021(19) Uani 1 1 d . . . . .
C6 C 0.52574(5) 0.59682(7) 0.53371(5) 0.01940(19) Uani 1 1 d . . . . .
C7 C 0.53508(5) 0.50196(7) 0.57400(5) 0.02032(19) Uani 1 1 d . . . . .
C8 C 0.56669(6) 0.50714(8) 0.64554(5) 0.0254(2) Uani 1 1 d . . . . .
H8 H 0.571245 0.444547 0.673019 0.030 Uiso 1 1 calc R U . . .
C9 C 0.59184(6) 0.60177(8) 0.67797(5) 0.0260(2) Uani 1 1 d . . . . .
H9 H 0.613062 0.602829 0.726952 0.031 Uiso 1 1 calc R U . . .
C10 C 0.58609(5) 0.69397(7) 0.63930(5) 0.0217(2) Uani 1 1 d . . . . .
C11 C 0.61558(5) 0.79283(7) 0.67418(5) 0.0221(2) Uani 1 1 d . . . . .
C12 C 0.55202(5) 0.69301(7) 0.56709(5) 0.01966(19) Uani 1 1 d . . . . .
C13 C 0.63281(5) 0.98242(7) 0.66501(5) 0.02128(19) Uani 1 1 d . . . . .
C14 C 0.70214(5) 1.01486(7) 0.66302(5) 0.0228(2) Uani 1 1 d . . . . .
C15 C 0.72771(5) 1.10821(8) 0.69748(6) 0.0271(2) Uani 1 1 d . . . . .
H15 H 0.774754 1.131301 0.696735 0.032 Uiso 1 1 calc R U . . .
C16 C 0.68526(6) 1.16740(8) 0.73267(6) 0.0301(2) Uani 1 1 d . . . . .
H16 H 0.703088 1.230922 0.755669 0.036 Uiso 1 1 calc R U . . .
C17 C 0.61694(6) 1.13400(8) 0.73431(5) 0.0272(2) Uani 1 1 d . . . . .
H17 H 0.588271 1.174949 0.758773 0.033 Uiso 1 1 calc R U . . .
C18 C 0.58908(5) 1.04080(8) 0.70054(5) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.75079(5) 0.95484(7) 0.62620(5) 0.0235(2) Uani 1 1 d . . . . .
C20 C 0.73711(6) 0.94320(8) 0.55289(6) 0.0284(2) Uani 1 1 d . . . . .
H20 H 0.693765 0.969346 0.525156 0.034 Uiso 1 1 calc R U . . .
C21 C 0.78621(6) 0.89379(9) 0.52004(6) 0.0321(2) Uani 1 1 d . . . . .
H21 H 0.775641 0.887065 0.470004 0.039 Uiso 1 1 calc R U . . .
C22 C 0.85063(6) 0.85368(9) 0.55821(6) 0.0316(2) Uani 1 1 d D . . . .
C23 C 0.86435(6) 0.86722(8) 0.63154(6) 0.0295(2) Uani 1 1 d . . . . .
H23 H 0.908065 0.842164 0.659198 0.035 Uiso 1 1 calc R U . . .
C24 C 0.81554(5) 0.91648(8) 0.66493(6) 0.0260(2) Uani 1 1 d . . . . .
H24 H 0.826368 0.924193 0.714901 0.031 Uiso 1 1 calc R U . . .
C25 C 0.90523(17) 0.7989(3) 0.52253(17) 0.0368(7) Uani 0.805(3) 1 d D . P A 1
C26 C 0.96275(10) 0.88039(16) 0.51723(12) 0.0567(6) Uani 0.805(3) 1 d D . P A 1
H26A H 0.985355 0.904511 0.564754 0.085 Uiso 0.805(3) 1 calc R U P A 1
H26B H 0.940884 0.940452 0.489013 0.085 Uiso 0.805(3) 1 calc R U P A 1
H26C H 0.998863 0.848407 0.494541 0.085 Uiso 0.805(3) 1 calc R U P A 1
C27 C 0.93997(9) 0.70424(14) 0.56550(10) 0.0484(5) Uani 0.805(3) 1 d D . P A 1
H27A H 0.973931 0.670762 0.540769 0.073 Uiso 0.805(3) 1 calc R U P A 1
H27B H 0.902997 0.653376 0.570979 0.073 Uiso 0.805(3) 1 calc R U P A 1
H27C H 0.965192 0.728067 0.612236 0.073 Uiso 0.805(3) 1 calc R U P A 1
C28 C 0.87179(16) 0.7588(2) 0.44802(12) 0.0523(6) Uani 0.805(3) 1 d D . P A 1
H28A H 0.853939 0.818633 0.417459 0.079 Uiso 0.805(3) 1 calc R U P A 1
H28B H 0.832160 0.711096 0.450637 0.079 Uiso 0.805(3) 1 calc R U P A 1
H28C H 0.907936 0.720987 0.428441 0.079 Uiso 0.805(3) 1 calc R U P A 1
C25B C 0.9079(8) 0.8184(11) 0.5146(8) 0.045(3) Uani 0.195(3) 1 d D . P A 2
C26B C 0.9214(4) 0.9020(8) 0.4619(5) 0.065(3) Uani 0.195(3) 1 d D . P A 2
H26D H 0.930744 0.969944 0.486149 0.097 Uiso 0.195(3) 1 calc R U P A 2
H26E H 0.879221 0.908113 0.423529 0.097 Uiso 0.195(3) 1 calc R U P A 2
H26F H 0.962743 0.881682 0.442394 0.097 Uiso 0.195(3) 1 calc R U P A 2
C27B C 0.9776(4) 0.7927(7) 0.5650(4) 0.054(2) Uani 0.195(3) 1 d D . P A 2
H27D H 1.011429 0.763264 0.538409 0.082 Uiso 0.195(3) 1 calc R U P A 2
H27E H 0.968840 0.741276 0.600009 0.082 Uiso 0.195(3) 1 calc R U P A 2
H27F H 0.997674 0.857125 0.589202 0.082 Uiso 0.195(3) 1 calc R U P A 2
C28B C 0.8747(7) 0.7197(12) 0.4770(9) 0.096(5) Uani 0.195(3) 1 d D . P A 2
H28D H 0.830098 0.738156 0.444254 0.144 Uiso 0.195(3) 1 calc R U P A 2
H28E H 0.864571 0.669126 0.511989 0.144 Uiso 0.195(3) 1 calc R U P A 2
H28F H 0.907872 0.688077 0.450561 0.144 Uiso 0.195(3) 1 calc R U P A 2
C29 C 0.51524(5) 1.00955(7) 0.70535(5) 0.0234(2) Uani 1 1 d . . . . .
C30 C 0.49606(6) 1.01078(9) 0.77128(6) 0.0292(2) Uani 1 1 d . . . . .
H30 H 0.531337 1.025344 0.812495 0.035 Uiso 1 1 calc R U . . .
C31 C 0.42644(6) 0.99111(9) 0.77755(6) 0.0321(2) Uani 1 1 d . . . . .
H31 H 0.415253 0.991451 0.823203 0.039 Uiso 1 1 calc R U . . .
C32 C 0.37220(6) 0.97079(8) 0.71861(6) 0.0290(2) Uani 1 1 d . . . . .
C33 C 0.39177(6) 0.96955(8) 0.65299(6) 0.0267(2) Uani 1 1 d . . . . .
H33 H 0.356284 0.956174 0.611723 0.032 Uiso 1 1 calc R U . . .
C34 C 0.46172(5) 0.98733(7) 0.64623(5) 0.0238(2) Uani 1 1 d . . . . .
H34 H 0.473277 0.984326 0.600773 0.029 Uiso 1 1 calc R U . . .
C35 C 0.29464(6) 0.95607(10) 0.72640(6) 0.0359(3) Uani 1 1 d . . . . .
C36 C 0.29116(7) 0.88461(12) 0.78911(7) 0.0470(3) Uani 1 1 d . . . . .
H36A H 0.313084 0.816561 0.782661 0.071 Uiso 1 1 calc R U . . .
H36B H 0.241182 0.873836 0.792119 0.071 Uiso 1 1 calc R U . . .
H36C H 0.316982 0.917569 0.832811 0.071 Uiso 1 1 calc R U . . .
C37 C 0.26389(8) 1.06457(13) 0.73769(10) 0.0581(4) Uani 1 1 d . . . . .
H37A H 0.292541 1.097060 0.780215 0.087 Uiso 1 1 calc R U . . .
H37B H 0.214481 1.056751 0.743463 0.087 Uiso 1 1 calc R U . . .
H37C H 0.264965 1.109320 0.696615 0.087 Uiso 1 1 calc R U . . .
C38 C 0.24841(7) 0.90547(15) 0.66037(8) 0.0572(4) Uani 1 1 d . . . . .
H38A H 0.246020 0.952563 0.619779 0.086 Uiso 1 1 calc R U . . .
H38B H 0.200167 0.893392 0.668446 0.086 Uiso 1 1 calc R U . . .
H38C H 0.269548 0.838157 0.650739 0.086 Uiso 1 1 calc R U . . .
C39 C 0.6356(7) 0.5922(7) 0.3785(5) 0.0336(15) Uani 0.471(15) 1 d D U P B 1
C40 C 0.6258(5) 0.6952(6) 0.3517(5) 0.0447(16) Uani 0.471(15) 1 d D U P B 1
H40 H 0.641641 0.752627 0.382428 0.054 Uiso 0.471(15) 1 calc R U P B 1
C41 C 0.5936(5) 0.7158(8) 0.2817(6) 0.0488(18) Uani 0.471(15) 1 d D U P B 1
H41 H 0.587996 0.786643 0.265728 0.059 Uiso 0.471(15) 1 calc R U P B 1
C42 C 0.5704(5) 0.6370(8) 0.2365(5) 0.0472(16) Uani 0.471(15) 1 d D U P B 1
H42 H 0.550583 0.652121 0.188277 0.057 Uiso 0.471(15) 1 calc R U P B 1
C43 C 0.5755(8) 0.5309(8) 0.2605(6) 0.0395(17) Uani 0.471(15) 1 d D U P B 1
C44 C 0.5538(8) 0.4482(8) 0.2128(6) 0.0467(19) Uani 0.471(15) 1 d D U P B 1
H44 H 0.534685 0.463080 0.164400 0.056 Uiso 0.471(15) 1 calc R U P B 1
C45 C 0.5602(11) 0.3465(9) 0.2358(6) 0.0436(18) Uani 0.471(15) 1 d D U P B 1
H45 H 0.546641 0.289932 0.203725 0.052 Uiso 0.471(15) 1 calc R U P B 1
C46 C 0.5868(8) 0.3273(9) 0.3068(6) 0.049(2) Uani 0.471(15) 1 d D U P B 1
H46 H 0.586759 0.256420 0.322413 0.058 Uiso 0.471(15) 1 calc R U P B 1
C47 C 0.6132(15) 0.4016(9) 0.3562(7) 0.036(2) Uani 0.471(15) 1 d D U P B 1
C48 C 0.6082(8) 0.5085(7) 0.3316(6) 0.0368(17) Uani 0.471(15) 1 d D U P B 1
C49 C 0.6451(10) 0.3789(8) 0.4308(6) 0.0283(17) Uani 0.471(15) 1 d D U P B 1
C50 C 0.6442(12) 0.2792(9) 0.4599(7) 0.036(2) Uani 0.471(15) 1 d D U P B 1
H50 H 0.619433 0.224087 0.431850 0.044 Uiso 0.471(15) 1 calc R U P B 1
C51 C 0.6784(10) 0.2580(12) 0.5289(8) 0.047(3) Uani 0.471(15) 1 d D U P B 1
H51 H 0.679327 0.187829 0.546017 0.056 Uiso 0.471(15) 1 calc R U P B 1
C52 C 0.7111(13) 0.3363(10) 0.5732(8) 0.044(2) Uani 0.471(15) 1 d D U P B 1
H52 H 0.735294 0.320106 0.619982 0.053 Uiso 0.471(15) 1 calc R U P B 1
C53 C 0.7082(12) 0.4402(9) 0.5484(7) 0.0367(19) Uani 0.471(15) 1 d D U P B 1
C54 C 0.7365(5) 0.5243(7) 0.5951(5) 0.0397(14) Uani 0.471(15) 1 d D U P B 1
H54 H 0.756716 0.510142 0.643334 0.048 Uiso 0.471(15) 1 calc R U P B 1
C55 C 0.7344(5) 0.6247(6) 0.5700(5) 0.0397(16) Uani 0.471(15) 1 d D U P B 1
H55 H 0.755923 0.680081 0.600090 0.048 Uiso 0.471(15) 1 calc R U P B 1
C56 C 0.7004(4) 0.6467(6) 0.4998(5) 0.0367(14) Uani 0.471(15) 1 d D U P B 1
H56 H 0.697393 0.717831 0.484161 0.044 Uiso 0.471(15) 1 calc R U P B 1
C57 C 0.6714(7) 0.5693(7) 0.4528(5) 0.0298(14) Uani 0.471(15) 1 d D U P B 1
C58 C 0.6745(11) 0.4629(8) 0.4772(7) 0.0312(18) Uani 0.471(15) 1 d D U P B 1
C39B C 0.6466(6) 0.5969(6) 0.3989(5) 0.0319(13) Uani 0.529(15) 1 d D U P B 2
C40B C 0.6393(4) 0.7023(5) 0.3767(5) 0.0375(12) Uani 0.529(15) 1 d D U P B 2
H40B H 0.658775 0.755968 0.409274 0.045 Uiso 0.529(15) 1 calc R U P B 2
C41B C 0.6044(4) 0.7310(6) 0.3084(5) 0.0432(14) Uani 0.529(15) 1 d D U P B 2
H41B H 0.599960 0.803307 0.295644 0.052 Uiso 0.529(15) 1 calc R U P B 2
C42B C 0.5771(4) 0.6563(6) 0.2605(5) 0.0451(16) Uani 0.529(15) 1 d D U P B 2
H42B H 0.553106 0.676811 0.214408 0.054 Uiso 0.529(15) 1 calc R U P B 2
C43B C 0.5837(7) 0.5472(6) 0.2783(5) 0.0387(15) Uani 0.529(15) 1 d D U P B 2
C44B C 0.5539(7) 0.4688(7) 0.2294(5) 0.0439(16) Uani 0.529(15) 1 d D U P B 2
H44B H 0.529800 0.488593 0.183253 0.053 Uiso 0.529(15) 1 calc R U P B 2
C45B C 0.5593(10) 0.3637(8) 0.2478(5) 0.0445(19) Uani 0.529(15) 1 d D U P B 2
H45B H 0.539744 0.312259 0.213620 0.053 Uiso 0.529(15) 1 calc R U P B 2
C46B C 0.5930(6) 0.3313(5) 0.3159(5) 0.0307(14) Uani 0.529(15) 1 d D U P B 2
H46B H 0.597982 0.258498 0.327196 0.037 Uiso 0.529(15) 1 calc R U P B 2
C47B C 0.6191(13) 0.4075(7) 0.3670(6) 0.0297(15) Uani 0.529(15) 1 d D U P B 2
C48B C 0.6164(6) 0.5181(5) 0.3482(5) 0.0293(13) Uani 0.529(15) 1 d D U P B 2
C49B C 0.6494(10) 0.3783(8) 0.4413(5) 0.0326(18) Uani 0.529(15) 1 d D U P B 2
C50B C 0.6487(10) 0.2746(7) 0.4649(6) 0.034(2) Uani 0.529(15) 1 d D U P B 2
H50B H 0.628132 0.221409 0.432507 0.041 Uiso 0.529(15) 1 calc R U P B 2
C51B C 0.6772(7) 0.2470(9) 0.5348(6) 0.0314(14) Uani 0.529(15) 1 d D U P B 2
H51B H 0.672968 0.176817 0.550358 0.038 Uiso 0.529(15) 1 calc R U P B 2
C52B C 0.7115(11) 0.3214(8) 0.5810(7) 0.0348(14) Uani 0.529(15) 1 d D U P B 2
H52B H 0.732614 0.301655 0.628103 0.042 Uiso 0.529(15) 1 calc R U P B 2
C53B C 0.7159(10) 0.4261(8) 0.5597(6) 0.0363(16) Uani 0.529(15) 1 d D U P B 2
C54B C 0.7536(5) 0.5027(7) 0.6076(4) 0.0424(13) Uani 0.529(15) 1 d D U P B 2
H54B H 0.778960 0.481998 0.653103 0.051 Uiso 0.529(15) 1 calc R U P B 2
C55B C 0.7530(5) 0.6043(7) 0.5877(5) 0.0485(15) Uani 0.529(15) 1 d D U P B 2
H55B H 0.776148 0.655230 0.620554 0.058 Uiso 0.529(15) 1 calc R U P B 2
C56B C 0.7188(5) 0.6369(6) 0.5196(5) 0.0411(15) Uani 0.529(15) 1 d D U P B 2
H56B H 0.719604 0.709196 0.507194 0.049 Uiso 0.529(15) 1 calc R U P B 2
C57B C 0.6840(7) 0.5652(7) 0.4703(5) 0.0369(15) Uani 0.529(15) 1 d D U P B 2
C58B C 0.6838(10) 0.4562(6) 0.4899(6) 0.0289(14) Uani 0.529(15) 1 d D U P B 2
C59 C 0.88710(11) 0.25660(19) 0.55643(12) 0.0316(6) Uani 0.517(2) 1 d D U P C 1
C60 C 0.9311(2) 0.3409(4) 0.5826(2) 0.0362(8) Uani 0.517(2) 1 d D U P C 1
H60 H 0.960243 0.337027 0.628694 0.043 Uiso 0.517(2) 1 calc R U P C 1
C61 C 0.93287(18) 0.4305(2) 0.54205(14) 0.0497(7) Uani 0.517(2) 1 d D U P C 1
H61 H 0.963577 0.486962 0.560650 0.060 Uiso 0.517(2) 1 calc R U P C 1
C62 C 0.8908(3) 0.4389(6) 0.4752(4) 0.0520(17) Uani 0.517(2) 1 d D U P C 1
H62 H 0.891792 0.500942 0.447953 0.062 Uiso 0.517(2) 1 calc R U P C 1
C63 C 0.8468(2) 0.3546(4) 0.4483(2) 0.0547(10) Uani 0.517(2) 1 d D U P C 1
H63 H 0.818048 0.358159 0.402042 0.066 Uiso 0.517(2) 1 calc R U P C 1
C64 C 0.8453(4) 0.2655(6) 0.4895(3) 0.0452(13) Uani 0.517(2) 1 d D U P C 1
H64 H 0.814532 0.208975 0.470980 0.054 Uiso 0.517(2) 1 calc R U P C 1
C65 C 0.8849(4) 0.1605(5) 0.6007(3) 0.0375(13) Uani 0.517(2) 1 d D U P C 1
H65A H 0.924979 0.114268 0.597191 0.056 Uiso 0.517(2) 1 calc R U P C 1
H65B H 0.839848 0.122983 0.583894 0.056 Uiso 0.517(2) 1 calc R U P C 1
H65C H 0.888377 0.181319 0.650170 0.056 Uiso 0.517(2) 1 calc R U P C 1
C59A C 0.8737(13) 0.3447(8) 0.5047(6) 0.045(3) Uani 0.287(3) 1 d D U P D 2
C60A C 0.8532(6) 0.2523(8) 0.4672(4) 0.0362(18) Uani 0.287(3) 1 d D U P D 2
H60A H 0.836410 0.256339 0.417499 0.043 Uiso 0.287(3) 1 calc R U P D 2
C61A C 0.8563(3) 0.1561(5) 0.4994(4) 0.0460(14) Uani 0.287(3) 1 d D U P D 2
H61A H 0.844459 0.094050 0.472048 0.055 Uiso 0.287(3) 1 calc R U P D 2
C62A C 0.8771(8) 0.1499(11) 0.5727(6) 0.044(3) Uani 0.287(3) 1 d D U P D 2
H62A H 0.878634 0.083430 0.595519 0.052 Uiso 0.287(3) 1 calc R U P D 2
C63A C 0.8952(5) 0.2392(9) 0.6122(4) 0.054(3) Uani 0.287(3) 1 d D U P D 2
H63A H 0.909783 0.235356 0.662190 0.065 Uiso 0.287(3) 1 calc R U P D 2
C64A C 0.8918(7) 0.3354(9) 0.5774(5) 0.049(2) Uani 0.287(3) 1 d D U P D 2
H64A H 0.902402 0.397573 0.604897 0.059 Uiso 0.287(3) 1 calc R U P D 2
C65A C 0.8643(10) 0.4460(11) 0.4659(9) 0.060(3) Uani 0.287(3) 1 d D U P D 2
H65D H 0.910895 0.471731 0.459695 0.090 Uiso 0.287(3) 1 calc R U P D 2
H65E H 0.842844 0.497724 0.492837 0.090 Uiso 0.287(3) 1 calc R U P D 2
H65F H 0.832994 0.435537 0.419442 0.090 Uiso 0.287(3) 1 calc R U P D 2
C59B C 0.8720(17) 0.3320(12) 0.5021(8) 0.043(5) Uani 0.196(3) 1 d D U P E 3
C60B C 0.8575(11) 0.2258(12) 0.4917(10) 0.054(4) Uani 0.196(3) 1 d D U P E 3
H60B H 0.841309 0.200629 0.444819 0.064 Uiso 0.196(3) 1 calc R U P E 3
C61B C 0.8658(10) 0.1559(11) 0.5466(9) 0.048(4) Uani 0.196(3) 1 d D U P E 3
H61B H 0.849535 0.085363 0.539271 0.058 Uiso 0.196(3) 1 calc R U P E 3
C62B C 0.8987(10) 0.1912(11) 0.6135(9) 0.047(4) Uani 0.196(3) 1 d D U P E 3
H62B H 0.908256 0.142814 0.651787 0.057 Uiso 0.196(3) 1 calc R U P E 3
C63B C 0.9176(6) 0.2949(8) 0.6251(5) 0.052(2) Uani 0.196(3) 1 d D U P E 3
H63B H 0.938549 0.318480 0.671367 0.063 Uiso 0.196(3) 1 calc R U P E 3
C64B C 0.9059(13) 0.3650(11) 0.5689(8) 0.048(4) Uani 0.196(3) 1 d D U P E 3
H64B H 0.921227 0.436056 0.576280 0.058 Uiso 0.196(3) 1 calc R U P E 3
C65B C 0.8633(13) 0.4098(16) 0.4442(10) 0.099(7) Uani 0.196(3) 1 d D U P E 3
H65G H 0.891951 0.388372 0.410050 0.148 Uiso 0.196(3) 1 calc R U P E 3
H65H H 0.879195 0.479074 0.463570 0.148 Uiso 0.196(3) 1 calc R U P E 3
H65I H 0.812869 0.413543 0.420499 0.148 Uiso 0.196(3) 1 calc R U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.4022(12) . ?
N1 C11 1.4062(12) . ?
N1 C13 1.4500(12) . ?
O1 C1 1.2194(12) . ?
O2 C11 1.2176(12) . ?
C1 C2 1.4759(13) . ?
C2 C3 1.3790(14) . ?
C2 C12 1.4145(13) . ?
C3 C4 1.3967(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3884(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.4300(13) . ?
C5 C7 1.4696(13) 3_666 ?
C6 C12 1.4240(13) . ?
C6 C7 1.4256(13) . ?
C7 C8 1.3915(14) . ?
C8 C9 1.3945(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3813(14) . ?
C9 H9 0.9500 . ?
C10 C12 1.4134(13) . ?
C10 C11 1.4808(13) . ?
C13 C14 1.3978(14) . ?
C13 C18 1.3999(14) . ?
C14 C15 1.3980(14) . ?
C14 C19 1.4929(14) . ?
C15 C16 1.3844(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.3814(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.4028(14) . ?
C17 H17 0.9500 . ?
C18 C29 1.4894(14) . ?
C19 C20 1.3944(15) . ?
C19 C24 1.3967(14) . ?
C20 C21 1.3881(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3958(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.3978(16) . ?
C22 C25 1.533(4) . ?
C22 C25B 1.581(13) . ?
C23 C24 1.3893(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.530(3) . ?
C25 C27 1.532(4) . ?
C25 C28 1.537(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25B C27B 1.516(15) . ?
C25B C28B 1.521(15) . ?
C25B C26B 1.529(14) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C34 1.3969(14) . ?
C29 C30 1.3970(15) . ?
C30 C31 1.3857(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.3977(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.3947(15) . ?
C32 C35 1.5345(15) . ?
C33 C34 1.3905(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.5267(17) . ?
C35 C37 1.5318(19) . ?
C35 C38 1.5356(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.405(9) . ?
C39 C48 1.425(8) . ?
C39 C57 1.487(7) . ?
C40 C41 1.390(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.344(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.422(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(8) . ?
C43 C48 1.416(8) . ?
C44 C45 1.364(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.435(9) . ?
C47 C49 1.474(9) . ?
C49 C50 1.387(10) . ?
C49 C58 1.431(9) . ?
C50 C51 1.385(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(9) . ?
C52 H52 0.9500 . ?
C53 C58 1.423(9) . ?
C53 C54 1.430(9) . ?
C54 C55 1.362(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.408(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.429(9) . ?
C39B C40B 1.403(7) . ?
C39B C48B 1.437(7) . ?
C39B C57B 1.473(6) . ?
C40B C41B 1.399(6) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.354(6) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.428(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.409(7) . ?
C43B C48B 1.416(7) . ?
C44B C45B 1.379(8) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.402(9) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.399(8) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.449(8) . ?
C47B C49B 1.481(8) . ?
C49B C50B 1.395(8) . ?
C49B C58B 1.428(8) . ?
C50B C51B 1.392(9) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.371(8) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.399(8) . ?
C52B H52B 0.9500 . ?
C53B C58B 1.415(8) . ?
C53B C54B 1.431(8) . ?
C54B C55B 1.345(7) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.406(6) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.386(8) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.435(8) . ?
C59 C64 1.379(7) . ?
C59 C60 1.391(5) . ?
C59 C65 1.497(7) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C59A C64A 1.381(10) . ?
C59A C60A 1.391(11) . ?
C59A C65A 1.482(13) . ?
C60A C61A 1.368(10) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.392(10) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.371(14) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.390(12) . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C59B C60B 1.383(14) . ?
C59B C64B 1.384(13) . ?
C59B C65B 1.477(14) . ?
C60B C61B 1.368(16) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.391(15) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.371(11) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.387(13) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
C65B H65G 0.9800 . ?
C65B H65H 0.9800 . ?
C65B H65I 0.9800 . ?

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
C1 N1 C11 125.35(8) . . ?
C1 N1 C13 117.15(8) . . ?
C11 N1 C13 117.50(8) . . ?
O1 C1 N1 119.82(8) . . ?
O1 C1 C2 123.42(9) . . ?
N1 C1 C2 116.76(8) . . ?
C3 C2 C12 120.15(9) . . ?
C3 C2 C1 119.40(8) . . ?
C12 C2 C1 120.44(9) . . ?
C2 C3 C4 120.51(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.45(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.90(9) . . ?
C4 C5 C7 121.79(9) . 3_666 ?
C6 C5 C7 119.31(8) . 3_666 ?
C12 C6 C7 119.01(9) . . ?
C12 C6 C5 119.34(8) . . ?
C7 C6 C5 121.65(9) . . ?
C8 C7 C6 118.85(9) . . ?
C8 C7 C5 122.12(9) . 3_666 ?
C6 C7 C5 119.01(9) . 3_666 ?
C7 C8 C9 121.75(9) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 120.40(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C12 119.73(9) . . ?
C9 C10 C11 119.50(9) . . ?
C12 C10 C11 120.77(8) . . ?
O2 C11 N1 120.24(9) . . ?
O2 C11 C10 123.55(9) . . ?
N1 C11 C10 116.21(8) . . ?
C10 C12 C2 120.35(8) . . ?
C10 C12 C6 120.16(8) . . ?
C2 C12 C6 119.49(9) . . ?
C14 C13 C18 121.66(9) . . ?
C14 C13 N1 119.33(8) . . ?
C18 C13 N1 118.97(8) . . ?
C13 C14 C15 118.55(9) . . ?
C13 C14 C19 123.50(9) . . ?
C15 C14 C19 117.95(9) . . ?
C16 C15 C14 120.75(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.95(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.28(10) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 117.82(9) . . ?
C13 C18 C29 124.12(9) . . ?
C17 C18 C29 118.06(9) . . ?
C20 C19 C24 117.85(10) . . ?
C20 C19 C14 122.27(9) . . ?
C24 C19 C14 119.63(9) . . ?
C21 C20 C19 120.66(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 122.07(10) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 116.84(10) . . ?
C21 C22 C25 122.54(15) . . ?
C23 C22 C25 120.61(15) . . ?
C21 C22 C25B 117.1(5) . . ?
C23 C22 C25B 124.8(6) . . ?
C24 C23 C22 121.52(10) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 121.04(10) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 C27 109.2(2) . . ?
C26 C25 C22 106.8(2) . . ?
C27 C25 C22 111.9(2) . . ?
C26 C25 C28 109.1(2) . . ?
C27 C25 C28 107.3(2) . . ?
C22 C25 C28 112.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27B C25B C28B 110.8(12) . . ?
C27B C25B C26B 109.3(10) . . ?
C28B C25B C26B 111.5(13) . . ?
C27B C25B C22 109.5(9) . . ?
C28B C25B C22 102.7(9) . . ?
C26B C25B C22 112.9(9) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C34 C29 C30 117.50(9) . . ?
C34 C29 C18 123.22(9) . . ?
C30 C29 C18 119.05(9) . . ?
C31 C30 C29 121.09(10) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.87(10) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 116.70(10) . . ?
C33 C32 C35 122.34(10) . . ?
C31 C32 C35 120.90(10) . . ?
C34 C33 C32 121.89(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 120.91(9) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C36 C35 C37 109.92(11) . . ?
C36 C35 C32 110.61(10) . . ?
C37 C35 C32 108.21(10) . . ?
C36 C35 C38 107.38(12) . . ?
C37 C35 C38 108.82(12) . . ?
C32 C35 C38 111.88(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C48 117.2(6) . . ?
C40 C39 C57 122.5(6) . . ?
C48 C39 C57 120.3(7) . . ?
C41 C40 C39 122.2(6) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 120.9(7) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.2(7) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C48 119.9(7) . . ?
C44 C43 C42 120.2(7) . . ?
C48 C43 C42 119.6(7) . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 118.7(9) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 125.5(10) . . ?
C47 C46 H46 117.3 . . ?
C45 C46 H46 117.3 . . ?
C46 C47 C48 115.6(8) . . ?
C46 C47 C49 124.7(8) . . ?
C48 C47 C49 119.7(8) . . ?
C43 C48 C39 119.9(7) . . ?
C43 C48 C47 119.9(7) . . ?
C39 C48 C47 120.3(7) . . ?
C50 C49 C58 117.6(9) . . ?
C50 C49 C47 122.5(8) . . ?
C58 C49 C47 119.8(7) . . ?
C51 C50 C49 121.6(11) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C50 121.5(12) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 119.2(11) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C58 119.9(8) . . ?
C52 C53 C54 120.3(9) . . ?
C58 C53 C54 119.7(8) . . ?
C55 C54 C53 119.7(7) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.2(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 122.6(7) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 118.3(7) . . ?
C56 C57 C39 122.8(6) . . ?
C58 C57 C39 118.9(7) . . ?
C53 C58 C57 119.3(7) . . ?
C53 C58 C49 119.7(8) . . ?
C57 C58 C49 120.9(7) . . ?
C40B C39B C48B 117.1(5) . . ?
C40B C39B C57B 123.1(5) . . ?
C48B C39B C57B 119.8(6) . . ?
C41B C40B C39B 122.3(5) . . ?
C41B C40B H40B 118.8 . . ?
C39B C40B H40B 118.8 . . ?
C42B C41B C40B 120.3(5) . . ?
C42B C41B H41B 119.9 . . ?
C40B C41B H41B 119.9 . . ?
C41B C42B C43B 120.9(5) . . ?
C41B C42B H42B 119.6 . . ?
C43B C42B H42B 119.6 . . ?
C44B C43B C48B 119.5(6) . . ?
C44B C43B C42B 121.4(6) . . ?
C48B C43B C42B 118.9(6) . . ?
C45B C44B C43B 120.8(7) . . ?
C45B C44B H44B 119.6 . . ?
C43B C44B H44B 119.6 . . ?
C44B C45B C46B 121.4(7) . . ?
C44B C45B H45B 119.3 . . ?
C46B C45B H45B 119.3 . . ?
C47B C46B C45B 119.1(6) . . ?
C47B C46B H46B 120.5 . . ?
C45B C46B H46B 120.5 . . ?
C46B C47B C48B 120.3(6) . . ?
C46B C47B C49B 121.5(7) . . ?
C48B C47B C49B 118.2(7) . . ?
C43B C48B C39B 120.3(5) . . ?
C43B C48B C47B 118.6(6) . . ?
C39B C48B C47B 121.1(6) . . ?
C50B C49B C58B 118.2(7) . . ?
C50B C49B C47B 121.7(8) . . ?
C58B C49B C47B 120.0(7) . . ?
C51B C50B C49B 121.8(8) . . ?
C51B C50B H50B 119.1 . . ?
C49B C50B H50B 119.1 . . ?
C52B C51B C50B 119.8(9) . . ?
C52B C51B H51B 120.1 . . ?
C50B C51B H51B 120.1 . . ?
C51B C52B C53B 120.9(9) . . ?
C51B C52B H52B 119.6 . . ?
C53B C52B H52B 119.6 . . ?
C52B C53B C58B 119.8(7) . . ?
C52B C53B C54B 120.6(7) . . ?
C58B C53B C54B 119.6(7) . . ?
C55B C54B C53B 119.6(6) . . ?
C55B C54B H54B 120.2 . . ?
C53B C54B H54B 120.2 . . ?
C54B C55B C56B 121.7(7) . . ?
C54B C55B H55B 119.2 . . ?
C56B C55B H55B 119.2 . . ?
C57B C56B C55B 121.0(6) . . ?
C57B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C56B C57B C58B 118.6(6) . . ?
C56B C57B C39B 122.4(6) . . ?
C58B C57B C39B 119.0(6) . . ?
C53B C58B C49B 119.3(7) . . ?
C53B C58B C57B 119.3(6) . . ?
C49B C58B C57B 121.3(7) . . ?
C64 C59 C60 117.9(4) . . ?
C64 C59 C65 121.6(4) . . ?
C60 C59 C65 120.4(3) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 118.7(5) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C59 C64 C63 121.9(5) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64A C59A C60A 116.2(9) . . ?
C64A C59A C65A 124.6(11) . . ?
C60A C59A C65A 118.5(10) . . ?
C61A C60A C59A 122.4(8) . . ?
C61A C60A H60A 118.8 . . ?
C59A C60A H60A 118.8 . . ?
C60A C61A C62A 119.3(8) . . ?
C60A C61A H61A 120.3 . . ?
C62A C61A H61A 120.3 . . ?
C63A C62A C61A 120.4(11) . . ?
C63A C62A H62A 119.8 . . ?
C61A C62A H62A 119.8 . . ?
C62A C63A C64A 118.5(9) . . ?
C62A C63A H63A 120.8 . . ?
C64A C63A H63A 120.8 . . ?
C59A C64A C63A 123.0(9) . . ?
C59A C64A H64A 118.5 . . ?
C63A C64A H64A 118.5 . . ?
C59A C65A H65D 109.5 . . ?
C59A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C59A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C60B C59B C64B 118.2(13) . . ?
C60B C59B C65B 123.6(14) . . ?
C64B C59B C65B 117.5(14) . . ?
C61B C60B C59B 122.1(14) . . ?
C61B C60B H60B 118.9 . . ?
C59B C60B H60B 118.9 . . ?
C60B C61B C62B 118.1(14) . . ?
C60B C61B H61B 121.0 . . ?
C62B C61B H61B 121.0 . . ?
C63B C62B C61B 121.0(15) . . ?
C63B C62B H62B 119.5 . . ?
C61B C62B H62B 119.5 . . ?
C62B C63B C64B 119.7(12) . . ?
C62B C63B H63B 120.2 . . ?
C64B C63B H63B 120.2 . . ?
C59B C64B C63B 120.3(12) . . ?
C59B C64B H64B 119.9 . . ?
C63B C64B H64B 119.9 . . ?
C59B C65B H65G 109.5 . . ?
C59B C65B H65H 109.5 . . ?
H65G C65B H65H 109.5 . . ?
C59B C65B H65I 109.5 . . ?
H65G C65B H65I 109.5 . . ?
H65H C65B H65I 109.5 . . ?

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
C11 N1 C1 O1 -176.10(9) . . . . ?
C13 N1 C1 O1 3.47(13) . . . . ?
C11 N1 C1 C2 3.52(13) . . . . ?
C13 N1 C1 C2 -176.91(8) . . . . ?
O1 C1 C2 C3 -4.88(14) . . . . ?
N1 C1 C2 C3 175.52(8) . . . . ?
O1 C1 C2 C12 175.62(9) . . . . ?
N1 C1 C2 C12 -3.98(13) . . . . ?
C12 C2 C3 C4 -2.98(15) . . . . ?
C1 C2 C3 C4 177.52(9) . . . . ?
C2 C3 C4 C5 -0.59(16) . . . . ?
C3 C4 C5 C6 3.27(15) . . . . ?
C3 C4 C5 C7 -177.52(9) . . . 3_666 ?
C4 C5 C6 C12 -2.40(13) . . . . ?
C7 C5 C6 C12 178.38(8) 3_666 . . . ?
C4 C5 C6 C7 177.21(9) . . . . ?
C7 C5 C6 C7 -2.01(15) 3_666 . . . ?
C12 C6 C7 C8 2.92(14) . . . . ?
C5 C6 C7 C8 -176.69(9) . . . . ?
C12 C6 C7 C5 -178.38(8) . . . 3_666 ?
C5 C6 C7 C5 2.01(15) . . . 3_666 ?
C6 C7 C8 C9 -2.55(15) . . . . ?
C5 C7 C8 C9 178.79(9) 3_666 . . . ?
C7 C8 C9 C10 -0.16(16) . . . . ?
C8 C9 C10 C12 2.45(15) . . . . ?
C8 C9 C10 C11 -177.72(9) . . . . ?
C1 N1 C11 O2 177.21(9) . . . . ?
C13 N1 C11 O2 -2.36(13) . . . . ?
C1 N1 C11 C10 -2.15(13) . . . . ?
C13 N1 C11 C10 178.28(8) . . . . ?
C9 C10 C11 O2 2.02(15) . . . . ?
C12 C10 C11 O2 -178.16(9) . . . . ?
C9 C10 C11 N1 -178.65(9) . . . . ?
C12 C10 C11 N1 1.17(13) . . . . ?
C9 C10 C12 C2 177.97(9) . . . . ?
C11 C10 C12 C2 -1.85(14) . . . . ?
C9 C10 C12 C6 -2.00(14) . . . . ?
C11 C10 C12 C6 178.18(8) . . . . ?
C3 C2 C12 C10 -176.22(9) . . . . ?
C1 C2 C12 C10 3.28(14) . . . . ?
C3 C2 C12 C6 3.76(14) . . . . ?
C1 C2 C12 C6 -176.75(8) . . . . ?
C7 C6 C12 C10 -0.70(13) . . . . ?
C5 C6 C12 C10 178.92(8) . . . . ?
C7 C6 C12 C2 179.33(8) . . . . ?
C5 C6 C12 C2 -1.05(13) . . . . ?
C1 N1 C13 C14 -87.70(11) . . . . ?
C11 N1 C13 C14 91.91(11) . . . . ?
C1 N1 C13 C18 94.64(11) . . . . ?
C11 N1 C13 C18 -85.75(11) . . . . ?
C18 C13 C14 C15 -0.13(14) . . . . ?
N1 C13 C14 C15 -177.73(8) . . . . ?
C18 C13 C14 C19 179.61(9) . . . . ?
N1 C13 C14 C19 2.02(14) . . . . ?
C13 C14 C15 C16 -0.15(15) . . . . ?
C19 C14 C15 C16 -179.91(10) . . . . ?
C14 C15 C16 C17 0.37(16) . . . . ?
C15 C16 C17 C18 -0.30(16) . . . . ?
C14 C13 C18 C17 0.20(14) . . . . ?
N1 C13 C18 C17 177.80(8) . . . . ?
C14 C13 C18 C29 -179.12(9) . . . . ?
N1 C13 C18 C29 -1.52(14) . . . . ?
C16 C17 C18 C13 0.02(15) . . . . ?
C16 C17 C18 C29 179.38(9) . . . . ?
C13 C14 C19 C20 66.79(13) . . . . ?
C15 C14 C19 C20 -113.46(11) . . . . ?
C13 C14 C19 C24 -119.06(11) . . . . ?
C15 C14 C19 C24 60.69(13) . . . . ?
C24 C19 C20 C21 0.79(15) . . . . ?
C14 C19 C20 C21 175.05(10) . . . . ?
C19 C20 C21 C22 0.17(17) . . . . ?
C20 C21 C22 C23 -1.16(17) . . . . ?
C20 C21 C22 C25 179.94(16) . . . . ?
C20 C21 C22 C25B -169.0(6) . . . . ?
C21 C22 C23 C24 1.21(16) . . . . ?
C25 C22 C23 C24 -179.87(15) . . . . ?
C25B C22 C23 C24 168.0(6) . . . . ?
C22 C23 C24 C19 -0.27(16) . . . . ?
C20 C19 C24 C23 -0.74(15) . . . . ?
C14 C19 C24 C23 -175.15(9) . . . . ?
C21 C22 C25 C26 99.4(2) . . . . ?
C23 C22 C25 C26 -79.5(2) . . . . ?
C21 C22 C25 C27 -141.17(18) . . . . ?
C23 C22 C25 C27 40.0(3) . . . . ?
C21 C22 C25 C28 -20.3(3) . . . . ?
C23 C22 C25 C28 160.81(18) . . . . ?
C21 C22 C25B C27B 171.6(6) . . . . ?
C23 C22 C25B C27B 4.8(12) . . . . ?
C21 C22 C25B C28B -70.6(12) . . . . ?
C23 C22 C25B C28B 122.6(10) . . . . ?
C21 C22 C25B C26B 49.6(11) . . . . ?
C23 C22 C25B C26B -117.1(9) . . . . ?
C13 C18 C29 C34 -54.35(14) . . . . ?
C17 C18 C29 C34 126.33(10) . . . . ?
C13 C18 C29 C30 131.28(10) . . . . ?
C17 C18 C29 C30 -48.04(13) . . . . ?
C34 C29 C30 C31 -0.27(15) . . . . ?
C18 C29 C30 C31 174.43(10) . . . . ?
C29 C30 C31 C32 -0.96(17) . . . . ?
C30 C31 C32 C33 1.01(16) . . . . ?
C30 C31 C32 C35 -176.14(11) . . . . ?
C31 C32 C33 C34 0.16(15) . . . . ?
C35 C32 C33 C34 177.27(10) . . . . ?
C32 C33 C34 C29 -1.40(15) . . . . ?
C30 C29 C34 C33 1.42(14) . . . . ?
C18 C29 C34 C33 -173.04(9) . . . . ?
C33 C32 C35 C36 138.34(12) . . . . ?
C31 C32 C35 C36 -44.67(15) . . . . ?
C33 C32 C35 C37 -101.20(13) . . . . ?
C31 C32 C35 C37 75.79(14) . . . . ?
C33 C32 C35 C38 18.67(16) . . . . ?
C31 C32 C35 C38 -164.34(12) . . . . ?
C48 C39 C40 C41 -2.8(17) . . . . ?
C57 C39 C40 C41 178.6(10) . . . . ?
C39 C40 C41 C42 0.0(16) . . . . ?
C40 C41 C42 C43 2.9(16) . . . . ?
C41 C42 C43 C44 -177.6(12) . . . . ?
C41 C42 C43 C48 -3(2) . . . . ?
C48 C43 C44 C45 4(2) . . . . ?
C42 C43 C44 C45 178.6(15) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C47 -6(3) . . . . ?
C45 C46 C47 C48 4(4) . . . . ?
C45 C46 C47 C49 -176(2) . . . . ?
C44 C43 C48 C39 174.7(14) . . . . ?
C42 C43 C48 C39 0(2) . . . . ?
C44 C43 C48 C47 -6(3) . . . . ?
C42 C43 C48 C47 179.7(18) . . . . ?
C40 C39 C48 C43 3(2) . . . . ?
C57 C39 C48 C43 -178.7(13) . . . . ?
C40 C39 C48 C47 -177.0(18) . . . . ?
C57 C39 C48 C47 2(2) . . . . ?
C46 C47 C48 C43 2(3) . . . . ?
C49 C47 C48 C43 -178(2) . . . . ?
C46 C47 C48 C39 -178.6(18) . . . . ?
C49 C47 C48 C39 2(3) . . . . ?
C46 C47 C49 C50 -7(4) . . . . ?
C48 C47 C49 C50 172(2) . . . . ?
C46 C47 C49 C58 177(2) . . . . ?
C48 C47 C49 C58 -3(4) . . . . ?
C58 C49 C50 C51 -8(3) . . . . ?
C47 C49 C50 C51 176(2) . . . . ?
C49 C50 C51 C52 4(4) . . . . ?
C50 C51 C52 C53 2(4) . . . . ?
C51 C52 C53 C58 -3(4) . . . . ?
C51 C52 C53 C54 175(2) . . . . ?
C52 C53 C54 C55 178.9(19) . . . . ?
C58 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 4.1(16) . . . . ?
C54 C55 C56 C57 -3.3(14) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C55 C56 C57 C39 -179.8(10) . . . . ?
C40 C39 C57 C56 -3.1(18) . . . . ?
C48 C39 C57 C56 178.3(14) . . . . ?
C40 C39 C57 C58 175.4(15) . . . . ?
C48 C39 C57 C58 -3(2) . . . . ?
C52 C53 C58 C57 179(2) . . . . ?
C54 C53 C58 C57 2(3) . . . . ?
C52 C53 C58 C49 -1(3) . . . . ?
C54 C53 C58 C49 -179.0(19) . . . . ?
C56 C57 C58 C53 -1(3) . . . . ?
C39 C57 C58 C53 -179.6(17) . . . . ?
C56 C57 C58 C49 179.9(17) . . . . ?
C39 C57 C58 C49 1(3) . . . . ?
C50 C49 C58 C53 7(3) . . . . ?
C47 C49 C58 C53 -177(2) . . . . ?
C50 C49 C58 C57 -174.1(19) . . . . ?
C47 C49 C58 C57 2(3) . . . . ?
C48B C39B C40B C41B -0.1(14) . . . . ?
C57B C39B C40B C41B 179.2(9) . . . . ?
C39B C40B C41B C42B -1.0(13) . . . . ?
C40B C41B C42B C43B -0.6(14) . . . . ?
C41B C42B C43B C44B 178.4(10) . . . . ?
C41B C42B C43B C48B 3.2(17) . . . . ?
C48B C43B C44B C45B -3(2) . . . . ?
C42B C43B C44B C45B -178.5(13) . . . . ?
C43B C44B C45B C46B 2(2) . . . . ?
C44B C45B C46B C47B 3(2) . . . . ?
C45B C46B C47B C48B -5(3) . . . . ?
C45B C46B C47B C49B 174.6(19) . . . . ?
C44B C43B C48B C39B -179.5(12) . . . . ?
C42B C43B C48B C39B -4.2(19) . . . . ?
C44B C43B C48B C47B 1(2) . . . . ?
C42B C43B C48B C47B 176.3(15) . . . . ?
C40B C39B C48B C43B 2.7(18) . . . . ?
C57B C39B C48B C43B -176.6(12) . . . . ?
C40B C39B C48B C47B -177.8(15) . . . . ?
C57B C39B C48B C47B 3(2) . . . . ?
C46B C47B C48B C43B 3(3) . . . . ?
C49B C47B C48B C43B -176.4(17) . . . . ?
C46B C47B C48B C39B -176.5(16) . . . . ?
C49B C47B C48B C39B 4(3) . . . . ?
C46B C47B C49B C50B -5(3) . . . . ?
C48B C47B C49B C50B 174.8(19) . . . . ?
C46B C47B C49B C58B 172.0(19) . . . . ?
C48B C47B C49B C58B -9(3) . . . . ?
C58B C49B C50B C51B 3(3) . . . . ?
C47B C49B C50B C51B 180(2) . . . . ?
C49B C50B C51B C52B -5(3) . . . . ?
C50B C51B C52B C53B 2(3) . . . . ?
C51B C52B C53B C58B 1(3) . . . . ?
C51B C52B C53B C54B -178.1(17) . . . . ?
C52B C53B C54B C55B -175.4(16) . . . . ?
C58B C53B C54B C55B 6(2) . . . . ?
C53B C54B C55B C56B -3.0(15) . . . . ?
C54B C55B C56B C57B 0.4(14) . . . . ?
C55B C56B C57B C58B -0.4(19) . . . . ?
C55B C56B C57B C39B 178.9(10) . . . . ?
C40B C39B C57B C56B -4.2(17) . . . . ?
C48B C39B C57B C56B 175.0(13) . . . . ?
C40B C39B C57B C58B 175.1(14) . . . . ?
C48B C39B C57B C58B -5.7(19) . . . . ?
C52B C53B C58B C49B -2(3) . . . . ?
C54B C53B C58B C49B 176.8(17) . . . . ?
C52B C53B C58B C57B 175.3(19) . . . . ?
C54B C53B C58B C57B -6(3) . . . . ?
C50B C49B C58B C53B 0(3) . . . . ?
C47B C49B C58B C53B -177(2) . . . . ?
C50B C49B C58B C57B -177.2(18) . . . . ?
C47B C49B C58B C57B 6(3) . . . . ?
C56B C57B C58B C53B 3(2) . . . . ?
C39B C57B C58B C53B -176.2(15) . . . . ?
C56B C57B C58B C49B -179.5(16) . . . . ?
C39B C57B C58B C49B 1(2) . . . . ?
C64 C59 C60 C61 -0.4(5) . . . . ?
C65 C59 C60 C61 -179.4(4) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.9(7) . . . . ?
C61 C62 C63 C64 1.1(8) . . . . ?
C60 C59 C64 C63 0.7(6) . . . . ?
C65 C59 C64 C63 179.6(5) . . . . ?
C62 C63 C64 C59 -1.1(8) . . . . ?
C64A C59A C60A C61A -5(3) . . . . ?
C65A C59A C60A C61A -176.4(15) . . . . ?
C59A C60A C61A C62A 4(2) . . . . ?
C60A C61A C62A C63A -1.0(18) . . . . ?
C61A C62A C63A C64A 0.5(19) . . . . ?
C60A C59A C64A C63A 5(3) . . . . ?
C65A C59A C64A C63A 175.3(16) . . . . ?
C62A C63A C64A C59A -3(2) . . . . ?
C64B C59B C60B C61B 10(4) . . . . ?
C65B C59B C60B C61B -180(2) . . . . ?
C59B C60B C61B C62B -9(4) . . . . ?
C60B C61B C62B C63B 5(3) . . . . ?
C61B C62B C63B C64B -2(3) . . . . ?
C60B C59B C64B C63B -7(4) . . . . ?
C65B C59B C64B C63B -178(2) . . . . ?
C62B C63B C64B C59B 3(3) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.033



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[T-3a-T]
_database_code_depnum_ccdc_archive 'CCDC 2284856'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H66 N2 O4, 2(C18 H12)'
_chemical_formula_sum            'C112 H90 N2 O4'
_chemical_formula_weight         1527.85

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.0958(19)
_cell_length_b                   22.198(3)
_cell_length_c                   27.902(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8111.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9620
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      72.15

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93211
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.543
_diffrn_reflns_theta_max         72.201
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15847
_reflns_number_gt                15222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+0.9603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15847
_refine_ls_number_parameters     1366
_refine_ls_number_restraints     638
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.14153(12) 0.38080(7) 0.47131(6) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.89025(12) 0.63415(7) 0.43395(6) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.06410(11) 0.46815(7) 0.49324(6) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.80432(12) 0.72296(7) 0.43884(8) 0.0505(4) Uani 1 1 d . . . . .
O3 O 0.97447(11) 0.54625(6) 0.42046(6) 0.0383(3) Uani 1 1 d . . . . .
O4 O 0.21973(11) 0.29267(6) 0.45278(5) 0.0341(3) Uani 1 1 d . . . . .
C1 C 0.14075(15) 0.44360(9) 0.47855(7) 0.0306(4) Uani 1 1 d . . . . .
C2 C 0.23625(15) 0.47587(9) 0.46754(7) 0.0297(4) Uani 1 1 d . . . . .
C3 C 0.23651(15) 0.53792(9) 0.46662(8) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.174423 0.559509 0.470503 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32792(16) 0.56902(9) 0.46000(8) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.326832 0.611785 0.458922 0.041 Uiso 1 1 calc R U . . .
C5 C 0.42025(15) 0.53928(9) 0.45496(7) 0.0289(4) Uani 1 1 d . . . . .
C6 C 0.51744(15) 0.57167(9) 0.45004(7) 0.0289(4) Uani 1 1 d . . . . .
C7 C 0.52175(16) 0.63422(9) 0.45019(8) 0.0358(4) Uani 1 1 d . . . . .
H7 H 0.460109 0.656523 0.452910 0.043 Uiso 1 1 calc R U . . .
C8 C 0.61392(16) 0.66506(9) 0.44645(8) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.614404 0.707850 0.446710 0.045 Uiso 1 1 calc R U . . .
C9 C 0.70460(15) 0.63384(9) 0.44238(7) 0.0310(4) Uani 1 1 d . . . . .
C10 C 0.80088(16) 0.66785(9) 0.43886(8) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.89441(15) 0.57068(9) 0.42989(7) 0.0304(4) Uani 1 1 d . . . . .
C12 C 0.79684(14) 0.53805(9) 0.43653(6) 0.0285(4) Uani 1 1 d . . . . .
C13 C 0.79607(15) 0.47608(9) 0.43721(7) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.858512 0.454472 0.435015 0.040 Uiso 1 1 calc R U . . .
C14 C 0.70415(15) 0.44485(9) 0.44111(7) 0.0318(4) Uani 1 1 d . . . . .
H14 H 0.705403 0.402066 0.441617 0.038 Uiso 1 1 calc R U . . .
C15 C 0.61108(14) 0.47411(8) 0.44428(6) 0.0271(4) Uani 1 1 d . . . . .
C16 C 0.51334(14) 0.44168(8) 0.44733(6) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.50745(14) 0.37933(8) 0.44396(7) 0.0293(4) Uani 1 1 d . . . . .
H17 H 0.568340 0.356828 0.439280 0.035 Uiso 1 1 calc R U . . .
C18 C 0.41464(15) 0.34891(8) 0.44726(7) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.413148 0.306318 0.444016 0.037 Uiso 1 1 calc R U . . .
C19 C 0.32489(15) 0.37990(9) 0.45520(6) 0.0287(4) Uani 1 1 d . . . . .
C20 C 0.22735(15) 0.34684(8) 0.45897(6) 0.0291(4) Uani 1 1 d . . . . .
C21 C 0.32726(15) 0.44357(8) 0.45897(6) 0.0271(4) Uani 1 1 d . . . . .
C22 C 0.42104(14) 0.47494(8) 0.45376(6) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.61024(14) 0.53852(8) 0.44520(6) 0.0267(4) Uani 1 1 d . . . . .
C24 C 0.70428(14) 0.57014(8) 0.44136(6) 0.0272(4) Uani 1 1 d . . . . .
C25 C 0.04427(15) 0.35095(9) 0.47752(7) 0.0305(4) Uani 1 1 d . . . . .
C26 C -0.01529(15) 0.33969(8) 0.43723(7) 0.0304(4) Uani 1 1 d . . . . .
C27 C -0.11329(15) 0.31601(9) 0.44409(7) 0.0319(4) Uani 1 1 d . . . . .
H27 H -0.155311 0.307715 0.417134 0.038 Uiso 1 1 calc R U . . .
C28 C -0.14966(15) 0.30453(9) 0.49001(8) 0.0348(4) Uani 1 1 d . . . . .
H28 H -0.217033 0.289614 0.494313 0.042 Uiso 1 1 calc R U . . .
C29 C -0.08809(16) 0.31477(9) 0.52940(7) 0.0348(4) Uani 1 1 d . . . . .
H29 H -0.113247 0.306134 0.560593 0.042 Uiso 1 1 calc R U . . .
C30 C 0.01042(15) 0.33759(9) 0.52401(7) 0.0329(4) Uani 1 1 d . . . . .
C31 C 0.01996(14) 0.34956(9) 0.38691(7) 0.0300(4) Uani 1 1 d . . . . .
C32 C 0.02931(16) 0.29988(9) 0.35661(7) 0.0335(4) Uani 1 1 d . . . . .
H32 H 0.020340 0.260513 0.369281 0.040 Uiso 1 1 calc R U . . .
C33 C 0.05150(16) 0.30693(9) 0.30828(7) 0.0346(4) Uani 1 1 d . . . . .
H33 H 0.058326 0.272223 0.288618 0.042 Uiso 1 1 calc R U . . .
C34 C 0.06402(15) 0.36409(9) 0.28791(7) 0.0327(4) Uani 1 1 d D . . . .
C35 C 0.05643(14) 0.41337(9) 0.31874(7) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.065999 0.452721 0.306125 0.037 Uiso 1 1 calc R U . . .
C36 C 0.03525(14) 0.40680(9) 0.36751(7) 0.0300(4) Uani 1 1 d . . . . .
H36 H 0.031233 0.441345 0.387515 0.036 Uiso 1 1 calc R U . . .
C37A C 0.0764(8) 0.3694(5) 0.2336(4) 0.0381(11) Uani 0.581(6) 1 d D . P A 1
C38A C 0.1751(5) 0.3378(3) 0.21984(18) 0.0651(17) Uani 0.581(6) 1 d D . P A 1
H38A H 0.231904 0.355237 0.238026 0.098 Uiso 0.581(6) 1 calc R U P A 1
H38B H 0.187565 0.343059 0.185465 0.098 Uiso 0.581(6) 1 calc R U P A 1
H38C H 0.169495 0.294768 0.227198 0.098 Uiso 0.581(6) 1 calc R U P A 1
C39A C 0.0854(6) 0.4344(2) 0.21788(17) 0.0694(19) Uani 0.581(6) 1 d D . P A 1
H39A H 0.023400 0.456244 0.227023 0.104 Uiso 0.581(6) 1 calc R U P A 1
H39B H 0.093914 0.436080 0.183013 0.104 Uiso 0.581(6) 1 calc R U P A 1
H39C H 0.144698 0.452857 0.233444 0.104 Uiso 0.581(6) 1 calc R U P A 1
C40A C -0.0139(5) 0.3398(4) 0.20882(17) 0.087(2) Uani 0.581(6) 1 d D . P A 1
H40A H -0.017797 0.297398 0.218323 0.130 Uiso 0.581(6) 1 calc R U P A 1
H40B H -0.005119 0.342541 0.174002 0.130 Uiso 0.581(6) 1 calc R U P A 1
H40C H -0.076923 0.360490 0.218160 0.130 Uiso 0.581(6) 1 calc R U P A 1
C37B C 0.0906(12) 0.3739(7) 0.2342(5) 0.0381(11) Uani 0.419(6) 1 d D . P A 2
C38B C 0.1078(7) 0.3141(3) 0.2081(2) 0.0514(17) Uani 0.419(6) 1 d D . P A 2
H38D H 0.162089 0.291428 0.224197 0.077 Uiso 0.419(6) 1 calc R U P A 2
H38E H 0.127888 0.322092 0.174834 0.077 Uiso 0.419(6) 1 calc R U P A 2
H38F H 0.044593 0.290515 0.208451 0.077 Uiso 0.419(6) 1 calc R U P A 2
C39B C 0.0013(6) 0.4076(4) 0.2115(2) 0.063(2) Uani 0.419(6) 1 d D . P A 2
H39D H -0.060804 0.383196 0.214126 0.095 Uiso 0.419(6) 1 calc R U P A 2
H39E H 0.016150 0.415366 0.177656 0.095 Uiso 0.419(6) 1 calc R U P A 2
H39F H -0.008865 0.445998 0.228231 0.095 Uiso 0.419(6) 1 calc R U P A 2
C40B C 0.1893(5) 0.4102(3) 0.2278(2) 0.0551(18) Uani 0.419(6) 1 d D . P A 2
H40D H 0.184280 0.447958 0.245831 0.083 Uiso 0.419(6) 1 calc R U P A 2
H40E H 0.199486 0.419110 0.193755 0.083 Uiso 0.419(6) 1 calc R U P A 2
H40F H 0.247292 0.386657 0.239794 0.083 Uiso 0.419(6) 1 calc R U P A 2
C41 C 0.07668(16) 0.34500(10) 0.56707(7) 0.0350(4) Uani 1 1 d . . . . .
C42 C 0.05068(19) 0.38345(13) 0.60417(9) 0.0506(6) Uani 1 1 d . . . . .
H42 H -0.008775 0.407724 0.601398 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1098(2) 0.38724(14) 0.64539(9) 0.0543(6) Uani 1 1 d . . . . .
H43 H 0.089709 0.414145 0.670130 0.065 Uiso 1 1 calc R U . . .
C44 C 0.19717(17) 0.35306(11) 0.65152(7) 0.0407(5) Uani 1 1 d . . . . .
C45 C 0.22134(18) 0.31319(10) 0.61504(8) 0.0405(5) Uani 1 1 d . . . . .
H45 H 0.279350 0.287853 0.618441 0.049 Uiso 1 1 calc R U . . .
C46 C 0.16257(18) 0.30931(10) 0.57339(8) 0.0399(5) Uani 1 1 d . . . . .
H46 H 0.181758 0.281736 0.548956 0.048 Uiso 1 1 calc R U . . .
C47 C 0.26004(19) 0.35805(12) 0.69807(8) 0.0458(5) Uani 1 1 d . . . . .
C48 C 0.1934(2) 0.33600(15) 0.73991(9) 0.0575(7) Uani 1 1 d . . . . .
H48A H 0.130406 0.359754 0.741147 0.086 Uiso 1 1 calc R U . . .
H48B H 0.230913 0.340775 0.770066 0.086 Uiso 1 1 calc R U . . .
H48C H 0.176494 0.293408 0.735178 0.086 Uiso 1 1 calc R U . . .
C49 C 0.2909(2) 0.42333(13) 0.70627(10) 0.0582(6) Uani 1 1 d . . . . .
H49A H 0.331791 0.437444 0.679095 0.087 Uiso 1 1 calc R U . . .
H49B H 0.331167 0.426307 0.735761 0.087 Uiso 1 1 calc R U . . .
H49C H 0.229440 0.448283 0.709222 0.087 Uiso 1 1 calc R U . . .
C50 C 0.3566(2) 0.31931(14) 0.69652(9) 0.0539(6) Uani 1 1 d . . . . .
H50A H 0.337564 0.276788 0.693466 0.081 Uiso 1 1 calc R U . . .
H50B H 0.395678 0.325141 0.726113 0.081 Uiso 1 1 calc R U . . .
H50C H 0.398466 0.331183 0.668975 0.081 Uiso 1 1 calc R U . . .
C51 C 0.98340(16) 0.66613(9) 0.42214(8) 0.0366(4) Uani 1 1 d . . . . .
C52 C 1.04686(17) 0.68813(11) 0.45833(9) 0.0437(5) Uani 1 1 d D . . . .
C53 C 1.1378(2) 0.71633(12) 0.44397(13) 0.0598(7) Uani 1 1 d . . . . .
H53 H 1.182676 0.732033 0.467602 0.072 Uiso 1 1 calc R U . . .
C54 C 1.1632(2) 0.72169(14) 0.39596(13) 0.0662(8) Uani 1 1 d . . . . .
H54 H 1.225037 0.741035 0.387009 0.079 Uiso 1 1 calc R U . . .
C55 C 1.0997(2) 0.69926(13) 0.36145(11) 0.0562(6) Uani 1 1 d . . . . .
H55 H 1.118206 0.702978 0.328666 0.067 Uiso 1 1 calc R U . . .
C56 C 1.00818(17) 0.67102(10) 0.37357(8) 0.0411(5) Uani 1 1 d . . . . .
C57A C 1.0277(7) 0.6886(3) 0.5095(3) 0.0351(14) Uani 0.680(6) 1 d D U P B 1
C58A C 0.9421(5) 0.7145(4) 0.5297(3) 0.0337(14) Uani 0.680(6) 1 d D . P B 1
H58A H 0.889966 0.730868 0.509979 0.040 Uiso 0.680(6) 1 calc R U P B 1
C59A C 0.9330(8) 0.7161(4) 0.5794(3) 0.0361(14) Uani 0.680(6) 1 d D . P B 1
H59A H 0.875532 0.735809 0.593118 0.043 Uiso 0.680(6) 1 calc R U P B 1
C60A C 1.0048(4) 0.6901(3) 0.60982(18) 0.0352(9) Uani 0.680(6) 1 d D . P B 1
C61A C 1.0912(2) 0.66546(15) 0.58802(12) 0.0386(8) Uani 0.680(6) 1 d D . P B 1
H61A H 1.143478 0.648856 0.607602 0.046 Uiso 0.680(6) 1 calc R U P B 1
C62A C 1.1031(2) 0.66455(14) 0.53879(12) 0.0352(8) Uani 0.680(6) 1 d D . P B 1
H62A H 1.162706 0.647438 0.524994 0.042 Uiso 0.680(6) 1 calc R U P B 1
C63A C 0.9951(4) 0.6899(3) 0.66454(17) 0.0447(11) Uani 0.680(6) 1 d D . P B 1
C64A C 1.0152(6) 0.6256(3) 0.6845(2) 0.0645(15) Uani 0.680(6) 1 d D . P B 1
H64A H 0.969576 0.596835 0.668600 0.097 Uiso 0.680(6) 1 calc R U P B 1
H64B H 1.002392 0.625113 0.719060 0.097 Uiso 0.680(6) 1 calc R U P B 1
H64C H 1.086338 0.614281 0.678281 0.097 Uiso 0.680(6) 1 calc R U P B 1
C65A C 0.8890(4) 0.7080(3) 0.68174(15) 0.0633(13) Uani 0.680(6) 1 d D . P B 1
H65A H 0.875998 0.750123 0.673104 0.095 Uiso 0.680(6) 1 calc R U P B 1
H65B H 0.885120 0.703483 0.716630 0.095 Uiso 0.680(6) 1 calc R U P B 1
H65C H 0.837761 0.682147 0.666556 0.095 Uiso 0.680(6) 1 calc R U P B 1
C66A C 1.0737(5) 0.7320(4) 0.6864(2) 0.0754(18) Uani 0.680(6) 1 d D . P B 1
H66A H 1.142218 0.719787 0.676070 0.113 Uiso 0.680(6) 1 calc R U P B 1
H66B H 1.069371 0.729985 0.721400 0.113 Uiso 0.680(6) 1 calc R U P B 1
H66C H 1.060323 0.773294 0.675745 0.113 Uiso 0.680(6) 1 calc R U P B 1
C57B C 1.0192(15) 0.6714(7) 0.5140(5) 0.042(4) Uani 0.320(6) 1 d D U P B 2
C58B C 0.9663(11) 0.7157(8) 0.5413(5) 0.035(3) Uani 0.320(6) 1 d D . P B 2
H58B H 0.938417 0.749779 0.525448 0.042 Uiso 0.320(6) 1 calc R U P B 2
C59B C 0.9545(17) 0.7101(10) 0.5908(6) 0.047(6) Uani 0.320(6) 1 d D . P B 2
H59B H 0.917252 0.740761 0.606935 0.057 Uiso 0.320(6) 1 calc R U P B 2
C60B C 0.9925(9) 0.6639(6) 0.6179(4) 0.049(3) Uani 0.320(6) 1 d D . P B 2
C61B C 1.0394(8) 0.6191(4) 0.5925(3) 0.061(3) Uani 0.320(6) 1 d D . P B 2
H61B H 1.063921 0.584593 0.609053 0.073 Uiso 0.320(6) 1 calc R U P B 2
C62B C 1.0522(8) 0.6228(4) 0.5429(3) 0.062(3) Uani 0.320(6) 1 d D . P B 2
H62B H 1.085614 0.590227 0.527406 0.074 Uiso 0.320(6) 1 calc R U P B 2
C63B C 0.9804(10) 0.6615(8) 0.6729(4) 0.063(3) Uani 0.320(6) 1 d D . P B 2
C64B C 1.0151(18) 0.5997(8) 0.6939(6) 0.090(5) Uani 0.320(6) 1 d D . P B 2
H64D H 0.966531 0.568383 0.684312 0.136 Uiso 0.320(6) 1 calc R U P B 2
H64E H 1.017472 0.602299 0.728920 0.136 Uiso 0.320(6) 1 calc R U P B 2
H64F H 1.083121 0.589708 0.681593 0.136 Uiso 0.320(6) 1 calc R U P B 2
C65B C 0.8663(9) 0.6671(6) 0.6850(3) 0.067(3) Uani 0.320(6) 1 d D . P B 2
H65D H 0.837991 0.702710 0.668919 0.101 Uiso 0.320(6) 1 calc R U P B 2
H65E H 0.857854 0.671308 0.719698 0.101 Uiso 0.320(6) 1 calc R U P B 2
H65F H 0.830148 0.631043 0.673934 0.101 Uiso 0.320(6) 1 calc R U P B 2
C66B C 1.0354(15) 0.7119(12) 0.6932(8) 0.126(9) Uani 0.320(6) 1 d D . P B 2
H66D H 1.107239 0.709908 0.683527 0.189 Uiso 0.320(6) 1 calc R U P B 2
H66E H 1.030790 0.710383 0.728270 0.189 Uiso 0.320(6) 1 calc R U P B 2
H66F H 1.005391 0.749680 0.681686 0.189 Uiso 0.320(6) 1 calc R U P B 2
C67 C 0.94236(18) 0.64626(10) 0.33472(8) 0.0403(5) Uani 1 1 d . . . . .
C68 C 0.97887(18) 0.60092(11) 0.30504(8) 0.0451(5) Uani 1 1 d . . . . .
H68 H 1.044327 0.584086 0.311050 0.054 Uiso 1 1 calc R U . . .
C69 C 0.92143(19) 0.57968(12) 0.26669(8) 0.0473(5) Uani 1 1 d . . . . .
H69 H 0.948738 0.548585 0.247119 0.057 Uiso 1 1 calc R U . . .
C70 C 0.82537(19) 0.60255(11) 0.25612(8) 0.0441(5) Uani 1 1 d . . . . .
C71 C 0.7878(2) 0.64662(13) 0.28670(9) 0.0537(6) Uani 1 1 d . . . . .
H71 H 0.721437 0.662448 0.281182 0.064 Uiso 1 1 calc R U . . .
C72 C 0.8444(2) 0.66824(12) 0.32513(9) 0.0506(6) Uani 1 1 d . . . . .
H72 H 0.816121 0.698478 0.345239 0.061 Uiso 1 1 calc R U . . .
C73 C 0.7666(2) 0.58357(14) 0.21087(8) 0.0526(6) Uani 1 1 d . . . . .
C74 C 0.7923(3) 0.62987(15) 0.17200(9) 0.0639(8) Uani 1 1 d . . . . .
H74A H 0.772673 0.670170 0.183003 0.096 Uiso 1 1 calc R U . . .
H74B H 0.754718 0.620073 0.142629 0.096 Uiso 1 1 calc R U . . .
H74C H 0.865779 0.628999 0.165478 0.096 Uiso 1 1 calc R U . . .
C75 C 0.7976(2) 0.52100(14) 0.19297(9) 0.0586(7) Uani 1 1 d . . . . .
H75A H 0.870151 0.521213 0.184268 0.088 Uiso 1 1 calc R U . . .
H75B H 0.756658 0.510439 0.164808 0.088 Uiso 1 1 calc R U . . .
H75C H 0.785986 0.491290 0.218362 0.088 Uiso 1 1 calc R U . . .
C76 C 0.6508(2) 0.58365(18) 0.21849(9) 0.0664(8) Uani 1 1 d . . . . .
H76A H 0.633130 0.554830 0.243768 0.100 Uiso 1 1 calc R U . . .
H76B H 0.616684 0.572092 0.188619 0.100 Uiso 1 1 calc R U . . .
H76C H 0.628544 0.624079 0.227964 0.100 Uiso 1 1 calc R U . . .
C77 C 0.50538(16) 0.34914(11) 0.32835(7) 0.0377(4) Uani 1 1 d D . . . .
C78 C 0.60137(16) 0.38276(11) 0.32439(7) 0.0376(4) Uani 1 1 d D . . . .
C79 C 0.60112(16) 0.44616(11) 0.32404(7) 0.0377(4) Uani 1 1 d D . . . .
C80 C 0.50411(16) 0.47892(10) 0.32785(7) 0.0365(4) Uani 1 1 d D . . . .
C81 C 0.41138(16) 0.44693(11) 0.33018(7) 0.0374(4) Uani 1 1 d D . . . .
C82 C 0.41166(16) 0.38110(11) 0.33037(7) 0.0375(4) Uani 1 1 d D . . . .
C83 C 0.32081(17) 0.34777(11) 0.33507(8) 0.0426(5) Uani 1 1 d D . . . .
H83 H 0.257413 0.368530 0.336113 0.051 Uiso 1 1 calc R U . . .
C84 C 0.32136(18) 0.28604(12) 0.33818(9) 0.0471(5) Uani 1 1 d D . . . .
H84 H 0.258892 0.264650 0.341346 0.057 Uiso 1 1 calc R U . . .
C85 C 0.41325(19) 0.25489(12) 0.33671(9) 0.0470(5) Uani 1 1 d D . . . .
H85 H 0.413865 0.212199 0.339114 0.056 Uiso 1 1 calc R U . . .
C86 C 0.50330(17) 0.28605(11) 0.33176(8) 0.0432(5) Uani 1 1 d D . . . .
H86 H 0.565767 0.264338 0.330613 0.052 Uiso 1 1 calc R U . . .
C87 C 0.69615(17) 0.35218(12) 0.32131(8) 0.0439(5) Uani 1 1 d D . . . .
H87 H 0.697114 0.309391 0.321563 0.053 Uiso 1 1 calc R U . . .
C88 C 0.78690(17) 0.38327(12) 0.31797(8) 0.0459(5) Uani 1 1 d D . . . .
H88 H 0.849619 0.361959 0.315668 0.055 Uiso 1 1 calc R U . . .
C89 C 0.78649(17) 0.44589(12) 0.31798(8) 0.0449(5) Uani 1 1 d D . . . .
H89 H 0.848973 0.467487 0.315966 0.054 Uiso 1 1 calc R U . . .
C90 C 0.69547(17) 0.47647(12) 0.32091(8) 0.0417(5) Uani 1 1 d D . . . .
H90 H 0.696156 0.519268 0.320816 0.050 Uiso 1 1 calc R U . . .
C91 C 0.50126(18) 0.54248(11) 0.33014(8) 0.0412(5) Uani 1 1 d D . . . .
H91 H 0.563433 0.564442 0.328627 0.049 Uiso 1 1 calc R U . . .
C92 C 0.41083(19) 0.57326(12) 0.33450(8) 0.0456(5) Uani 1 1 d D . . . .
H92 H 0.410793 0.616004 0.336128 0.055 Uiso 1 1 calc R U . . .
C93 C 0.31896(18) 0.54152(12) 0.33652(9) 0.0472(5) Uani 1 1 d D . . . .
H93 H 0.256229 0.562692 0.339455 0.057 Uiso 1 1 calc R U . . .
C94 C 0.31912(17) 0.48002(11) 0.33429(8) 0.0426(5) Uani 1 1 d D . . . .
H94 H 0.256028 0.458950 0.335528 0.051 Uiso 1 1 calc R U . . .
C77A C 0.6144(8) 0.4355(4) 0.5622(8) 0.0317(18) Uani 0.596(9) 1 d D U P C 1
C78A C 0.6940(6) 0.4816(3) 0.5633(3) 0.0308(14) Uani 0.596(9) 1 d D U P C 1
C79A C 0.6693(5) 0.5429(2) 0.56825(19) 0.0347(12) Uani 0.596(9) 1 d D U P C 1
C80A C 0.5622(7) 0.5608(2) 0.57228(16) 0.0387(12) Uani 0.596(9) 1 d D U P C 1
C81A C 0.4848(6) 0.5160(3) 0.5749(2) 0.0399(14) Uani 0.596(9) 1 d D U P C 1
C82A C 0.5130(8) 0.4530(4) 0.5704(7) 0.0361(19) Uani 0.596(9) 1 d D U P C 1
C83A C 0.4386(10) 0.4076(5) 0.5713(7) 0.043(2) Uani 0.596(9) 1 d D U P C 1
H83A H 0.369637 0.418591 0.577232 0.051 Uiso 0.596(9) 1 calc R U P C 1
C84A C 0.4609(12) 0.3484(6) 0.5640(10) 0.050(3) Uani 0.596(9) 1 d D U P C 1
H84A H 0.408081 0.319202 0.565903 0.060 Uiso 0.596(9) 1 calc R U P C 1
C85A C 0.5599(10) 0.3303(5) 0.5538(6) 0.045(3) Uani 0.596(9) 1 d D U P C 1
H85A H 0.574706 0.289517 0.545973 0.054 Uiso 0.596(9) 1 calc R U P C 1
C86A C 0.6368(9) 0.3735(4) 0.5552(5) 0.0307(19) Uani 0.596(9) 1 d D U P C 1
H86A H 0.705883 0.361309 0.551475 0.037 Uiso 0.596(9) 1 calc R U P C 1
C87A C 0.7979(5) 0.4659(3) 0.5588(3) 0.0369(14) Uani 0.596(9) 1 d D U P C 1
H87A H 0.814863 0.424620 0.554962 0.044 Uiso 0.596(9) 1 calc R U P C 1
C88A C 0.8759(5) 0.5073(3) 0.55969(18) 0.0472(13) Uani 0.596(9) 1 d D U P C 1
H88A H 0.945083 0.494920 0.556997 0.057 Uiso 0.596(9) 1 calc R U P C 1
C89A C 0.8505(6) 0.5682(3) 0.56468(18) 0.0487(13) Uani 0.596(9) 1 d D U P C 1
H89A H 0.902947 0.597754 0.565339 0.058 Uiso 0.596(9) 1 calc R U P C 1
C90A C 0.7501(8) 0.5855(4) 0.5686(4) 0.046(2) Uani 0.596(9) 1 d D U P C 1
H90A H 0.734317 0.627100 0.571728 0.056 Uiso 0.596(9) 1 calc R U P C 1
C91A C 0.5332(6) 0.6225(2) 0.57297(15) 0.0549(15) Uani 0.596(9) 1 d D U P C 1
H91A H 0.584587 0.652615 0.570936 0.066 Uiso 0.596(9) 1 calc R U P C 1
C92A C 0.4321(7) 0.6398(3) 0.57654(18) 0.070(2) Uani 0.596(9) 1 d D U P C 1
H92A H 0.414196 0.681281 0.575719 0.084 Uiso 0.596(9) 1 calc R U P C 1
C93A C 0.3561(7) 0.5958(5) 0.5814(3) 0.065(3) Uani 0.596(9) 1 d D U P C 1
H93A H 0.286780 0.607099 0.585848 0.078 Uiso 0.596(9) 1 calc R U P C 1
C94A C 0.3834(5) 0.5358(3) 0.57949(18) 0.0515(14) Uani 0.596(9) 1 d D U P C 1
H94A H 0.330890 0.506326 0.581418 0.062 Uiso 0.596(9) 1 calc R U P C 1
C77B C 0.5939(13) 0.4363(7) 0.5643(13) 0.043(4) Uani 0.404(9) 1 d D U P C 2
C78B C 0.6609(11) 0.4885(6) 0.5637(7) 0.055(4) Uani 0.404(9) 1 d D U P C 2
C79B C 0.6194(10) 0.5455(4) 0.5703(3) 0.045(2) Uani 0.404(9) 1 d D U P C 2
C80B C 0.5094(10) 0.5527(5) 0.5759(3) 0.049(2) Uani 0.404(9) 1 d D U P C 2
C81B C 0.4447(9) 0.5021(5) 0.5786(4) 0.051(3) Uani 0.404(9) 1 d D U P C 2
C82B C 0.4891(12) 0.4428(6) 0.5720(10) 0.037(3) Uani 0.404(9) 1 d D U P C 2
C83B C 0.4279(16) 0.3910(7) 0.5717(11) 0.043(3) Uani 0.404(9) 1 d D U P C 2
H83B H 0.356801 0.394353 0.577963 0.051 Uiso 0.404(9) 1 calc R U P C 2
C84B C 0.4693(16) 0.3354(9) 0.5624(14) 0.041(3) Uani 0.404(9) 1 d D U P C 2
H84B H 0.426633 0.300875 0.560234 0.049 Uiso 0.404(9) 1 calc R U P C 2
C85B C 0.5744(15) 0.3300(8) 0.5561(8) 0.041(4) Uani 0.404(9) 1 d D U P C 2
H85B H 0.604402 0.291193 0.553389 0.050 Uiso 0.404(9) 1 calc R U P C 2
C86B C 0.6340(17) 0.3798(8) 0.5539(10) 0.055(5) Uani 0.404(9) 1 d D U P C 2
H86B H 0.703860 0.376030 0.545148 0.066 Uiso 0.404(9) 1 calc R U P C 2
C87B C 0.7673(11) 0.4815(6) 0.5566(6) 0.056(3) Uani 0.404(9) 1 d D U P C 2
H87B H 0.794201 0.442125 0.552161 0.067 Uiso 0.404(9) 1 calc R U P C 2
C88B C 0.8327(9) 0.5296(5) 0.5558(3) 0.058(2) Uani 0.404(9) 1 d D . P C 2
H88B H 0.903618 0.524126 0.550193 0.070 Uiso 0.404(9) 1 calc R U P C 2
C89B C 0.7918(13) 0.5871(7) 0.5636(7) 0.062(5) Uani 0.404(9) 1 d D . P C 2
H89B H 0.835963 0.621078 0.564175 0.074 Uiso 0.404(9) 1 calc R U P C 2
C90B C 0.6880(10) 0.5952(4) 0.5704(3) 0.056(2) Uani 0.404(9) 1 d D . P C 2
H90B H 0.662030 0.634705 0.575244 0.067 Uiso 0.404(9) 1 calc R U P C 2
C91B C 0.4637(10) 0.6123(4) 0.5776(2) 0.055(2) Uani 0.404(9) 1 d D . P C 2
H91B H 0.505618 0.647199 0.576040 0.066 Uiso 0.404(9) 1 calc R U P C 2
C92B C 0.3598(15) 0.6179(6) 0.5816(8) 0.073(5) Uani 0.404(9) 1 d D . P C 2
H92B H 0.329466 0.656682 0.579443 0.088 Uiso 0.404(9) 1 calc R U P C 2
C93B C 0.2976(8) 0.5671(4) 0.5888(3) 0.061(2) Uani 0.404(9) 1 d D . P C 2
H93B H 0.227081 0.571605 0.596023 0.073 Uiso 0.404(9) 1 calc R U P C 2
C94B C 0.3408(8) 0.5109(4) 0.5852(3) 0.055(2) Uani 0.404(9) 1 d D . P C 2
H94B H 0.297619 0.476629 0.587395 0.065 Uiso 0.404(9) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C20 1.396(2) . ?
N1 C1 1.409(2) . ?
N1 C25 1.446(2) . ?
N2 C10 1.396(3) . ?
N2 C11 1.415(3) . ?
N2 C51 1.449(3) . ?
O1 C1 1.214(3) . ?
O2 C10 1.224(3) . ?
O3 C11 1.209(2) . ?
O4 C20 1.219(2) . ?
C1 C2 1.474(3) . ?
C2 C3 1.378(3) . ?
C2 C21 1.411(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C22 1.429(3) . ?
C5 C6 1.468(3) . ?
C6 C7 1.390(3) . ?
C6 C23 1.427(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C24 1.414(3) . ?
C9 C10 1.473(3) . ?
C11 C12 1.480(3) . ?
C12 C13 1.376(3) . ?
C12 C24 1.412(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C23 1.430(3) . ?
C15 C16 1.471(3) . ?
C16 C17 1.389(3) . ?
C16 C22 1.428(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.418(3) . ?
C19 C20 1.477(3) . ?
C21 C22 1.419(3) . ?
C23 C24 1.422(3) . ?
C25 C26 1.391(3) . ?
C25 C30 1.402(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.494(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 C41 1.491(3) . ?
C31 C32 1.395(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 C37A 1.530(11) . ?
C34 C37B 1.554(15) . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C39A 1.512(11) . ?
C37A C40A 1.518(11) . ?
C37A C38A 1.519(11) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C37B C39B 1.527(15) . ?
C37B C38B 1.531(15) . ?
C37B C40B 1.534(15) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.385(3) . ?
C41 C46 1.387(3) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(3) . ?
C44 C47 1.542(3) . ?
C45 C46 1.396(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.522(4) . ?
C47 C50 1.530(4) . ?
C47 C48 1.537(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.396(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.403(4) . ?
C52 C57A 1.451(8) . ?
C52 C57B 1.636(13) . ?
C53 C54 1.385(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.366(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 H55 0.9500 . ?
C56 C67 1.490(3) . ?
C57A C58A 1.380(9) . ?
C57A C62A 1.387(9) . ?
C58A C59A 1.392(10) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.392(8) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.397(5) . ?
C60A C63A 1.532(7) . ?
C61A C62A 1.383(5) . ?
C61A H61A 0.9500 . ?
C62A H62A 0.9500 . ?
C63A C66A 1.518(7) . ?
C63A C65A 1.524(6) . ?
C63A C64A 1.554(8) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C57B C62B 1.415(15) . ?
C57B C58B 1.423(16) . ?
C58B C59B 1.396(17) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.367(17) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.367(13) . ?
C60B C63B 1.543(13) . ?
C61B C62B 1.397(11) . ?
C61B H61B 0.9500 . ?
C62B H62B 0.9500 . ?
C63B C66B 1.448(19) . ?
C63B C65B 1.538(15) . ?
C63B C64B 1.558(16) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 C68 1.388(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.391(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(4) . ?
C70 C73 1.537(3) . ?
C71 C72 1.390(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C75 1.531(4) . ?
C73 C74 1.531(4) . ?
C73 C76 1.532(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C86 1.404(3) . ?
C77 C82 1.419(3) . ?
C77 C78 1.466(3) . ?
C78 C79 1.408(3) . ?
C78 C87 1.417(3) . ?
C79 C90 1.410(3) . ?
C79 C80 1.468(3) . ?
C80 C81 1.408(3) . ?
C80 C91 1.413(3) . ?
C81 C94 1.419(3) . ?
C81 C82 1.461(3) . ?
C82 C83 1.407(3) . ?
C83 C84 1.373(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.389(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.374(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.377(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.390(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.374(3) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.373(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.367(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C77A C82A 1.401(10) . ?
C77A C86A 1.420(10) . ?
C77A C78A 1.462(9) . ?
C78A C79A 1.406(8) . ?
C78A C87A 1.409(8) . ?
C79A C90A 1.419(9) . ?
C79A C80A 1.462(8) . ?
C80A C91A 1.421(7) . ?
C80A C81A 1.421(9) . ?
C81A C94A 1.405(7) . ?
C81A C82A 1.454(10) . ?
C82A C83A 1.402(10) . ?
C83A C84A 1.361(11) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.387(13) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.393(10) . ?
C85A H85A 0.9500 . ?
C86A H86A 0.9500 . ?
C87A C88A 1.374(8) . ?
C87A H87A 0.9500 . ?
C88A C89A 1.399(8) . ?
C88A H88A 0.9500 . ?
C89A C90A 1.375(10) . ?
C89A H89A 0.9500 . ?
C90A H90A 0.9500 . ?
C91A C92A 1.383(9) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.401(13) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.381(11) . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C77B C86B 1.392(16) . ?
C77B C82B 1.396(15) . ?
C77B C78B 1.454(15) . ?
C78B C79B 1.390(14) . ?
C78B C87B 1.416(13) . ?
C79B C90B 1.422(11) . ?
C79B C80B 1.458(12) . ?
C80B C81B 1.409(12) . ?
C80B C91B 1.452(12) . ?
C81B C94B 1.388(12) . ?
C81B C82B 1.451(13) . ?
C82B C83B 1.403(14) . ?
C83B C84B 1.372(15) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.392(16) . ?
C84B H84B 0.9500 . ?
C85B C86B 1.355(16) . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
C87B C88B 1.368(13) . ?
C87B H87B 0.9500 . ?
C88B C89B 1.402(16) . ?
C88B H88B 0.9500 . ?
C89B C90B 1.385(14) . ?
C89B H89B 0.9500 . ?
C90B H90B 0.9500 . ?
C91B C92B 1.371(18) . ?
C91B H91B 0.9500 . ?
C92B C93B 1.406(15) . ?
C92B H92B 0.9500 . ?
C93B C94B 1.373(10) . ?
C93B H93B 0.9500 . ?
C94B H94B 0.9500 . ?

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
C20 N1 C1 125.13(16) . . ?
C20 N1 C25 119.42(15) . . ?
C1 N1 C25 115.45(16) . . ?
C10 N2 C11 125.03(16) . . ?
C10 N2 C51 117.75(16) . . ?
C11 N2 C51 115.93(16) . . ?
O1 C1 N1 119.92(18) . . ?
O1 C1 C2 123.66(18) . . ?
N1 C1 C2 116.42(17) . . ?
C3 C2 C21 120.18(18) . . ?
C3 C2 C1 119.47(17) . . ?
C21 C2 C1 120.34(17) . . ?
C2 C3 C4 119.98(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.82(18) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C22 119.02(18) . . ?
C4 C5 C6 122.21(17) . . ?
C22 C5 C6 118.76(16) . . ?
C7 C6 C23 118.75(18) . . ?
C7 C6 C5 121.61(17) . . ?
C23 C6 C5 119.64(16) . . ?
C6 C7 C8 121.77(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 120.38(18) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C24 120.09(18) . . ?
C8 C9 C10 119.00(17) . . ?
C24 C9 C10 120.91(17) . . ?
O2 C10 N2 120.31(19) . . ?
O2 C10 C9 122.94(18) . . ?
N2 C10 C9 116.72(17) . . ?
O3 C11 N2 119.83(18) . . ?
O3 C11 C12 123.80(17) . . ?
N2 C11 C12 116.35(16) . . ?
C13 C12 C24 119.78(18) . . ?
C13 C12 C11 119.81(17) . . ?
C24 C12 C11 120.40(16) . . ?
C12 C13 C14 120.32(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 122.17(17) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C23 118.50(17) . . ?
C14 C15 C16 122.70(16) . . ?
C23 C15 C16 118.79(16) . . ?
C17 C16 C22 118.47(17) . . ?
C17 C16 C15 122.14(17) . . ?
C22 C16 C15 119.39(16) . . ?
C16 C17 C18 121.79(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 120.80(17) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C21 119.36(18) . . ?
C18 C19 C20 120.03(17) . . ?
C21 C19 C20 120.61(17) . . ?
O4 C20 N1 120.11(18) . . ?
O4 C20 C19 123.43(17) . . ?
N1 C20 C19 116.45(16) . . ?
C2 C21 C19 120.04(18) . . ?
C2 C21 C22 119.93(16) . . ?
C19 C21 C22 120.03(17) . . ?
C21 C22 C16 119.46(16) . . ?
C21 C22 C5 118.80(16) . . ?
C16 C22 C5 121.74(17) . . ?
C24 C23 C6 119.35(16) . . ?
C24 C23 C15 119.06(16) . . ?
C6 C23 C15 121.59(17) . . ?
C12 C24 C9 120.24(17) . . ?
C12 C24 C23 120.10(16) . . ?
C9 C24 C23 119.65(17) . . ?
C26 C25 C30 122.16(18) . . ?
C26 C25 N1 118.64(17) . . ?
C30 C25 N1 119.09(17) . . ?
C25 C26 C27 118.10(18) . . ?
C25 C26 C31 124.05(17) . . ?
C27 C26 C31 117.83(17) . . ?
C28 C27 C26 120.59(18) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.19(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.91(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 117.99(18) . . ?
C29 C30 C41 119.44(18) . . ?
C25 C30 C41 122.54(18) . . ?
C32 C31 C36 118.17(17) . . ?
C32 C31 C26 118.73(17) . . ?
C36 C31 C26 122.84(17) . . ?
C33 C32 C31 121.20(18) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 121.40(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 116.87(18) . . ?
C35 C34 C37A 124.0(4) . . ?
C33 C34 C37A 119.0(4) . . ?
C35 C34 C37B 120.1(6) . . ?
C33 C34 C37B 123.0(6) . . ?
C34 C35 C36 122.21(18) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 120.11(18) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C39A C37A C40A 110.0(8) . . ?
C39A C37A C38A 107.5(8) . . ?
C40A C37A C38A 110.4(8) . . ?
C39A C37A C34 111.6(7) . . ?
C40A C37A C34 109.6(7) . . ?
C38A C37A C34 107.7(7) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37A C40A H40A 109.5 . . ?
C37A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39B C37B C38B 109.9(10) . . ?
C39B C37B C40B 109.9(11) . . ?
C38B C37B C40B 106.0(10) . . ?
C39B C37B C34 107.2(9) . . ?
C38B C37B C34 111.8(10) . . ?
C40B C37B C34 112.0(10) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C42 C41 C46 117.2(2) . . ?
C42 C41 C30 121.8(2) . . ?
C46 C41 C30 120.75(18) . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 116.6(2) . . ?
C43 C44 C47 120.4(2) . . ?
C45 C44 C47 122.9(2) . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 121.2(2) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C49 C47 C50 108.7(2) . . ?
C49 C47 C48 109.9(2) . . ?
C50 C47 C48 108.2(2) . . ?
C49 C47 C44 109.7(2) . . ?
C50 C47 C44 112.16(19) . . ?
C48 C47 C44 108.3(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 122.4(2) . . ?
C52 C51 N2 120.5(2) . . ?
C56 C51 N2 116.98(19) . . ?
C51 C52 C53 117.0(2) . . ?
C51 C52 C57A 127.8(4) . . ?
C53 C52 C57A 115.1(4) . . ?
C51 C52 C57B 118.4(7) . . ?
C53 C52 C57B 124.0(8) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 121.1(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 118.0(2) . . ?
C55 C56 C67 119.1(2) . . ?
C51 C56 C67 122.85(19) . . ?
C58A C57A C62A 119.9(6) . . ?
C58A C57A C52 123.1(7) . . ?
C62A C57A C52 117.0(6) . . ?
C57A C58A C59A 119.2(7) . . ?
C57A C58A H58A 120.4 . . ?
C59A C58A H58A 120.4 . . ?
C58A C59A C60A 122.5(8) . . ?
C58A C59A H59A 118.7 . . ?
C60A C59A H59A 118.7 . . ?
C59A C60A C61A 116.4(6) . . ?
C59A C60A C63A 123.5(6) . . ?
C61A C60A C63A 120.0(5) . . ?
C62A C61A C60A 122.0(4) . . ?
C62A C61A H61A 119.0 . . ?
C60A C61A H61A 119.0 . . ?
C61A C62A C57A 119.9(4) . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C66A C63A C65A 109.2(4) . . ?
C66A C63A C60A 110.0(5) . . ?
C65A C63A C60A 112.9(4) . . ?
C66A C63A C64A 107.9(5) . . ?
C65A C63A C64A 106.5(5) . . ?
C60A C63A C64A 110.2(4) . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63A C66A H66A 109.5 . . ?
C63A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C63A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C62B C57B C58B 111.6(11) . . ?
C62B C57B C52 130.3(11) . . ?
C58B C57B C52 117.4(11) . . ?
C59B C58B C57B 121.6(15) . . ?
C59B C58B H58B 119.2 . . ?
C57B C58B H58B 119.2 . . ?
C60B C59B C58B 125.0(16) . . ?
C60B C59B H59B 117.5 . . ?
C58B C59B H59B 117.5 . . ?
C61B C60B C59B 115.0(11) . . ?
C61B C60B C63B 122.3(11) . . ?
C59B C60B C63B 122.6(12) . . ?
C60B C61B C62B 121.6(9) . . ?
C60B C61B H61B 119.2 . . ?
C62B C61B H61B 119.2 . . ?
C61B C62B C57B 125.0(9) . . ?
C61B C62B H62B 117.5 . . ?
C57B C62B H62B 117.5 . . ?
C66B C63B C65B 109.5(12) . . ?
C66B C63B C60B 108.2(15) . . ?
C65B C63B C60B 108.3(9) . . ?
C66B C63B C64B 112.9(15) . . ?
C65B C63B C64B 105.9(14) . . ?
C60B C63B C64B 112.0(11) . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C63B C66B H66D 109.5 . . ?
C63B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C63B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C68 C67 C72 117.1(2) . . ?
C68 C67 C56 120.1(2) . . ?
C72 C67 C56 122.8(2) . . ?
C67 C68 C69 121.2(2) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C70 C69 C68 122.0(2) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C71 C70 C69 116.6(2) . . ?
C71 C70 C73 121.4(2) . . ?
C69 C70 C73 121.8(2) . . ?
C70 C71 C72 121.9(2) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C67 121.1(2) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C75 C73 C74 108.6(2) . . ?
C75 C73 C76 108.0(3) . . ?
C74 C73 C76 108.3(2) . . ?
C75 C73 C70 112.6(2) . . ?
C74 C73 C70 106.8(2) . . ?
C76 C73 C70 112.4(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C86 C77 C82 118.6(2) . . ?
C86 C77 C78 121.97(19) . . ?
C82 C77 C78 119.3(2) . . ?
C79 C78 C87 118.7(2) . . ?
C79 C78 C77 120.50(19) . . ?
C87 C78 C77 120.8(2) . . ?
C78 C79 C90 118.4(2) . . ?
C78 C79 C80 119.8(2) . . ?
C90 C79 C80 121.8(2) . . ?
C81 C80 C91 118.6(2) . . ?
C81 C80 C79 120.0(2) . . ?
C91 C80 C79 121.4(2) . . ?
C80 C81 C94 118.5(2) . . ?
C80 C81 C82 120.15(19) . . ?
C94 C81 C82 121.3(2) . . ?
C83 C82 C77 118.2(2) . . ?
C83 C82 C81 121.6(2) . . ?
C77 C82 C81 120.1(2) . . ?
C84 C83 C82 121.7(2) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C83 C84 C85 120.0(2) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 119.7(2) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C77 121.7(2) . . ?
C85 C86 H86 119.1 . . ?
C77 C86 H86 119.1 . . ?
C88 C87 C78 121.3(2) . . ?
C88 C87 H87 119.3 . . ?
C78 C87 H87 119.3 . . ?
C87 C88 C89 119.8(2) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 119.8(2) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C89 C90 C79 121.9(2) . . ?
C89 C90 H90 119.1 . . ?
C79 C90 H90 119.1 . . ?
C92 C91 C80 121.6(2) . . ?
C92 C91 H91 119.2 . . ?
C80 C91 H91 119.2 . . ?
C91 C92 C93 119.7(2) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C94 C93 C92 120.1(2) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C81 121.5(2) . . ?
C93 C94 H94 119.3 . . ?
C81 C94 H94 119.3 . . ?
C82A C77A C86A 119.1(8) . . ?
C82A C77A C78A 118.6(8) . . ?
C86A C77A C78A 122.2(8) . . ?
C79A C78A C87A 118.0(5) . . ?
C79A C78A C77A 121.0(7) . . ?
C87A C78A C77A 121.0(6) . . ?
C78A C79A C90A 118.3(6) . . ?
C78A C79A C80A 119.5(5) . . ?
C90A C79A C80A 122.2(6) . . ?
C91A C80A C81A 118.9(7) . . ?
C91A C80A C79A 121.3(6) . . ?
C81A C80A C79A 119.8(4) . . ?
C94A C81A C80A 117.4(6) . . ?
C94A C81A C82A 123.3(7) . . ?
C80A C81A C82A 119.2(6) . . ?
C77A C82A C83A 117.5(8) . . ?
C77A C82A C81A 121.4(8) . . ?
C83A C82A C81A 120.9(8) . . ?
C84A C83A C82A 122.8(11) . . ?
C84A C83A H83A 118.6 . . ?
C82A C83A H83A 118.6 . . ?
C83A C84A C85A 120.8(11) . . ?
C83A C84A H84A 119.6 . . ?
C85A C84A H84A 119.6 . . ?
C84A C85A C86A 118.0(11) . . ?
C84A C85A H85A 121.0 . . ?
C86A C85A H85A 121.0 . . ?
C85A C86A C77A 121.5(10) . . ?
C85A C86A H86A 119.3 . . ?
C77A C86A H86A 119.3 . . ?
C88A C87A C78A 123.5(6) . . ?
C88A C87A H87A 118.3 . . ?
C78A C87A H87A 118.3 . . ?
C87A C88A C89A 118.1(6) . . ?
C87A C88A H88A 121.0 . . ?
C89A C88A H88A 121.0 . . ?
C90A C89A C88A 120.4(6) . . ?
C90A C89A H89A 119.8 . . ?
C88A C89A H89A 119.8 . . ?
C89A C90A C79A 121.8(7) . . ?
C89A C90A H90A 119.1 . . ?
C79A C90A H90A 119.1 . . ?
C92A C91A C80A 121.6(7) . . ?
C92A C91A H91A 119.2 . . ?
C80A C91A H91A 119.2 . . ?
C91A C92A C93A 119.6(6) . . ?
C91A C92A H92A 120.2 . . ?
C93A C92A H92A 120.2 . . ?
C94A C93A C92A 119.1(7) . . ?
C94A C93A H93A 120.5 . . ?
C92A C93A H93A 120.5 . . ?
C93A C94A C81A 123.3(7) . . ?
C93A C94A H94A 118.3 . . ?
C81A C94A H94A 118.3 . . ?
C86B C77B C82B 119.8(14) . . ?
C86B C77B C78B 119.2(14) . . ?
C82B C77B C78B 120.9(13) . . ?
C79B C78B C87B 120.3(12) . . ?
C79B C78B C77B 119.2(11) . . ?
C87B C78B C77B 120.6(11) . . ?
C78B C79B C90B 117.3(11) . . ?
C78B C79B C80B 120.1(9) . . ?
C90B C79B C80B 122.6(9) . . ?
C81B C80B C91B 118.5(10) . . ?
C81B C80B C79B 120.8(8) . . ?
C91B C80B C79B 120.7(10) . . ?
C94B C81B C80B 119.0(9) . . ?
C94B C81B C82B 122.6(10) . . ?
C80B C81B C82B 118.4(10) . . ?
C77B C82B C83B 118.4(13) . . ?
C77B C82B C81B 120.5(12) . . ?
C83B C82B C81B 121.1(12) . . ?
C84B C83B C82B 120.8(17) . . ?
C84B C83B H83B 119.6 . . ?
C82B C83B H83B 119.6 . . ?
C83B C84B C85B 119.5(17) . . ?
C83B C84B H84B 120.3 . . ?
C85B C84B H84B 120.3 . . ?
C86B C85B C84B 120.4(16) . . ?
C86B C85B H85B 119.8 . . ?
C84B C85B H85B 119.8 . . ?
C85B C86B C77B 120.6(17) . . ?
C85B C86B H86B 119.7 . . ?
C77B C86B H86B 119.7 . . ?
C88B C87B C78B 122.1(12) . . ?
C88B C87B H87B 118.9 . . ?
C78B C87B H87B 118.9 . . ?
C87B C88B C89B 118.0(11) . . ?
C87B C88B H88B 121.0 . . ?
C89B C88B H88B 121.0 . . ?
C90B C89B C88B 120.9(12) . . ?
C90B C89B H89B 119.5 . . ?
C88B C89B H89B 119.5 . . ?
C89B C90B C79B 121.3(10) . . ?
C89B C90B H90B 119.3 . . ?
C79B C90B H90B 119.3 . . ?
C92B C91B C80B 119.6(10) . . ?
C92B C91B H91B 120.2 . . ?
C80B C91B H91B 120.2 . . ?
C91B C92B C93B 121.0(12) . . ?
C91B C92B H92B 119.5 . . ?
C93B C92B H92B 119.5 . . ?
C94B C93B C92B 118.6(10) . . ?
C94B C93B H93B 120.7 . . ?
C92B C93B H93B 120.7 . . ?
C93B C94B C81B 122.8(10) . . ?
C93B C94B H94B 118.6 . . ?
C81B C94B H94B 118.6 . . ?

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
C20 N1 C1 O1 -173.61(18) . . . . ?
C25 N1 C1 O1 6.4(3) . . . . ?
C20 N1 C1 C2 6.2(3) . . . . ?
C25 N1 C1 C2 -173.82(16) . . . . ?
O1 C1 C2 C3 -10.2(3) . . . . ?
N1 C1 C2 C3 170.02(18) . . . . ?
O1 C1 C2 C21 168.52(18) . . . . ?
N1 C1 C2 C21 -11.3(3) . . . . ?
C21 C2 C3 C4 -3.8(3) . . . . ?
C1 C2 C3 C4 174.94(19) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C22 3.6(3) . . . . ?
C3 C4 C5 C6 -177.32(19) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C22 C5 C6 C7 179.03(18) . . . . ?
C4 C5 C6 C23 179.67(18) . . . . ?
C22 C5 C6 C23 -1.3(3) . . . . ?
C23 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 178.75(19) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C24 0.8(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C11 N2 C10 O2 -175.0(2) . . . . ?
C51 N2 C10 O2 -8.6(3) . . . . ?
C11 N2 C10 C9 3.1(3) . . . . ?
C51 N2 C10 C9 169.56(18) . . . . ?
C8 C9 C10 O2 -0.8(3) . . . . ?
C24 C9 C10 O2 178.8(2) . . . . ?
C8 C9 C10 N2 -178.89(19) . . . . ?
C24 C9 C10 N2 0.7(3) . . . . ?
C10 N2 C11 O3 171.80(19) . . . . ?
C51 N2 C11 O3 5.1(3) . . . . ?
C10 N2 C11 C12 -6.7(3) . . . . ?
C51 N2 C11 C12 -173.36(16) . . . . ?
O3 C11 C12 C13 7.1(3) . . . . ?
N2 C11 C12 C13 -174.45(17) . . . . ?
O3 C11 C12 C24 -171.80(18) . . . . ?
N2 C11 C12 C24 6.6(3) . . . . ?
C24 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C14 -176.89(18) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C23 -2.2(3) . . . . ?
C13 C14 C15 C16 178.60(18) . . . . ?
C14 C15 C16 C17 -4.5(3) . . . . ?
C23 C15 C16 C17 176.31(17) . . . . ?
C14 C15 C16 C22 175.81(18) . . . . ?
C23 C15 C16 C22 -3.4(3) . . . . ?
C22 C16 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 C18 179.49(17) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C17 C18 C19 C21 1.4(3) . . . . ?
C17 C18 C19 C20 -179.51(17) . . . . ?
C1 N1 C20 O4 -178.87(18) . . . . ?
C25 N1 C20 O4 1.2(3) . . . . ?
C1 N1 C20 C19 2.4(3) . . . . ?
C25 N1 C20 C19 -177.55(15) . . . . ?
C18 C19 C20 O4 -4.3(3) . . . . ?
C21 C19 C20 O4 174.84(18) . . . . ?
C18 C19 C20 N1 174.39(17) . . . . ?
C21 C19 C20 N1 -6.5(3) . . . . ?
C3 C2 C21 C19 -173.71(18) . . . . ?
C1 C2 C21 C19 7.6(3) . . . . ?
C3 C2 C21 C22 5.8(3) . . . . ?
C1 C2 C21 C22 -172.89(17) . . . . ?
C18 C19 C21 C2 -179.38(17) . . . . ?
C20 C19 C21 C2 1.5(3) . . . . ?
C18 C19 C21 C22 1.1(3) . . . . ?
C20 C19 C21 C22 -178.00(16) . . . . ?
C2 C21 C22 C16 177.09(17) . . . . ?
C19 C21 C22 C16 -3.4(3) . . . . ?
C2 C21 C22 C5 -3.1(3) . . . . ?
C19 C21 C22 C5 176.40(16) . . . . ?
C17 C16 C22 C21 3.2(3) . . . . ?
C15 C16 C22 C21 -177.05(16) . . . . ?
C17 C16 C22 C5 -176.59(17) . . . . ?
C15 C16 C22 C5 3.1(3) . . . . ?
C4 C5 C22 C21 -1.5(3) . . . . ?
C6 C5 C22 C21 179.41(16) . . . . ?
C4 C5 C22 C16 178.27(18) . . . . ?
C6 C5 C22 C16 -0.8(3) . . . . ?
C7 C6 C23 C24 0.9(3) . . . . ?
C5 C6 C23 C24 -178.82(16) . . . . ?
C7 C6 C23 C15 -179.35(17) . . . . ?
C5 C6 C23 C15 1.0(3) . . . . ?
C14 C15 C23 C24 1.9(3) . . . . ?
C16 C15 C23 C24 -178.83(15) . . . . ?
C14 C15 C23 C6 -177.87(17) . . . . ?
C16 C15 C23 C6 1.4(3) . . . . ?
C13 C12 C24 C9 177.79(17) . . . . ?
C11 C12 C24 C9 -3.3(3) . . . . ?
C13 C12 C24 C23 -2.2(3) . . . . ?
C11 C12 C24 C23 176.69(16) . . . . ?
C8 C9 C24 C12 179.13(18) . . . . ?
C10 C9 C24 C12 -0.5(3) . . . . ?
C8 C9 C24 C23 -0.9(3) . . . . ?
C10 C9 C24 C23 179.52(17) . . . . ?
C6 C23 C24 C12 -179.98(17) . . . . ?
C15 C23 C24 C12 0.2(3) . . . . ?
C6 C23 C24 C9 0.0(3) . . . . ?
C15 C23 C24 C9 -179.78(16) . . . . ?
C20 N1 C25 C26 -84.0(2) . . . . ?
C1 N1 C25 C26 96.1(2) . . . . ?
C20 N1 C25 C30 99.8(2) . . . . ?
C1 N1 C25 C30 -80.2(2) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
N1 C25 C26 C27 -174.06(17) . . . . ?
C30 C25 C26 C31 -176.01(18) . . . . ?
N1 C25 C26 C31 7.9(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C31 C26 C27 C28 178.56(18) . . . . ?
C26 C27 C28 C29 -1.9(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C28 C29 C30 C41 -176.77(19) . . . . ?
C26 C25 C30 C29 -2.9(3) . . . . ?
N1 C25 C30 C29 173.24(17) . . . . ?
C26 C25 C30 C41 175.10(19) . . . . ?
N1 C25 C30 C41 -8.8(3) . . . . ?
C25 C26 C31 C32 115.6(2) . . . . ?
C27 C26 C31 C32 -62.5(2) . . . . ?
C25 C26 C31 C36 -70.3(3) . . . . ?
C27 C26 C31 C36 111.6(2) . . . . ?
C36 C31 C32 C33 -1.1(3) . . . . ?
C26 C31 C32 C33 173.30(18) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C32 C33 C34 C37A -173.2(5) . . . . ?
C32 C33 C34 C37B 179.0(7) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C37A C34 C35 C36 173.6(5) . . . . ?
C37B C34 C35 C36 -178.4(7) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
C26 C31 C36 C35 -172.37(17) . . . . ?
C34 C35 C36 C31 -0.6(3) . . . . ?
C35 C34 C37A C39A 3.2(9) . . . . ?
C33 C34 C37A C39A 178.1(5) . . . . ?
C35 C34 C37A C40A -118.8(7) . . . . ?
C33 C34 C37A C40A 56.0(8) . . . . ?
C35 C34 C37A C38A 121.0(6) . . . . ?
C33 C34 C37A C38A -64.1(8) . . . . ?
C35 C34 C37B C39B -66.3(11) . . . . ?
C33 C34 C37B C39B 116.9(8) . . . . ?
C35 C34 C37B C38B 173.1(6) . . . . ?
C33 C34 C37B C38B -3.7(13) . . . . ?
C35 C34 C37B C40B 54.3(11) . . . . ?
C33 C34 C37B C40B -122.5(8) . . . . ?
C29 C30 C41 C42 -62.3(3) . . . . ?
C25 C30 C41 C42 119.7(2) . . . . ?
C29 C30 C41 C46 111.8(2) . . . . ?
C25 C30 C41 C46 -66.2(3) . . . . ?
C46 C41 C42 C43 1.7(4) . . . . ?
C30 C41 C42 C43 176.0(2) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 -2.0(4) . . . . ?
C42 C43 C44 C47 -179.3(3) . . . . ?
C43 C44 C45 C46 2.3(3) . . . . ?
C47 C44 C45 C46 179.5(2) . . . . ?
C42 C41 C46 C45 -1.4(3) . . . . ?
C30 C41 C46 C45 -175.8(2) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C43 C44 C47 C49 -55.9(3) . . . . ?
C45 C44 C47 C49 127.0(3) . . . . ?
C43 C44 C47 C50 -176.8(2) . . . . ?
C45 C44 C47 C50 6.1(3) . . . . ?
C43 C44 C47 C48 64.0(3) . . . . ?
C45 C44 C47 C48 -113.2(3) . . . . ?
C10 N2 C51 C52 90.3(2) . . . . ?
C11 N2 C51 C52 -102.0(2) . . . . ?
C10 N2 C51 C56 -92.7(2) . . . . ?
C11 N2 C51 C56 75.0(2) . . . . ?
C56 C51 C52 C53 0.5(3) . . . . ?
N2 C51 C52 C53 177.4(2) . . . . ?
C56 C51 C52 C57A 176.6(4) . . . . ?
N2 C51 C52 C57A -6.6(5) . . . . ?
C56 C51 C52 C57B -171.1(6) . . . . ?
N2 C51 C52 C57B 5.7(6) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C57A C52 C53 C54 -176.9(4) . . . . ?
C57B C52 C53 C54 170.8(6) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C56 0.4(5) . . . . ?
C54 C55 C56 C51 -0.2(4) . . . . ?
C54 C55 C56 C67 -178.9(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
N2 C51 C56 C55 -177.2(2) . . . . ?
C52 C51 C56 C67 178.3(2) . . . . ?
N2 C51 C56 C67 1.4(3) . . . . ?
C51 C52 C57A C58A -55.2(8) . . . . ?
C53 C52 C57A C58A 120.9(7) . . . . ?
C51 C52 C57A C62A 128.2(5) . . . . ?
C53 C52 C57A C62A -55.6(6) . . . . ?
C62A C57A C58A C59A 0.3(12) . . . . ?
C52 C57A C58A C59A -176.1(7) . . . . ?
C57A C58A C59A C60A -3.2(14) . . . . ?
C58A C59A C60A C61A 4.4(13) . . . . ?
C58A C59A C60A C63A -178.4(7) . . . . ?
C59A C60A C61A C62A -2.8(8) . . . . ?
C63A C60A C61A C62A 179.8(4) . . . . ?
C60A C61A C62A C57A 0.1(6) . . . . ?
C58A C57A C62A C61A 1.2(9) . . . . ?
C52 C57A C62A C61A 177.8(4) . . . . ?
C59A C60A C63A C66A -109.2(8) . . . . ?
C61A C60A C63A C66A 68.0(6) . . . . ?
C59A C60A C63A C65A 13.0(9) . . . . ?
C61A C60A C63A C65A -169.8(5) . . . . ?
C59A C60A C63A C64A 132.0(8) . . . . ?
C61A C60A C63A C64A -50.8(6) . . . . ?
C51 C52 C57B C62B 91.7(19) . . . . ?
C53 C52 C57B C62B -79.3(18) . . . . ?
C51 C52 C57B C58B -98.9(15) . . . . ?
C53 C52 C57B C58B 90.1(16) . . . . ?
C62B C57B C58B C59B 2(3) . . . . ?
C52 C57B C58B C59B -169.0(16) . . . . ?
C57B C58B C59B C60B 1(3) . . . . ?
C58B C59B C60B C61B -4(3) . . . . ?
C58B C59B C60B C63B 177.6(17) . . . . ?
C59B C60B C61B C62B 4(2) . . . . ?
C63B C60B C61B C62B -178.2(12) . . . . ?
C60B C61B C62B C57B 0(2) . . . . ?
C58B C57B C62B C61B -3(2) . . . . ?
C52 C57B C62B C61B 167.1(13) . . . . ?
C61B C60B C63B C66B 117.9(16) . . . . ?
C59B C60B C63B C66B -64(2) . . . . ?
C61B C60B C63B C65B -123.5(13) . . . . ?
C59B C60B C63B C65B 55(2) . . . . ?
C61B C60B C63B C64B -7(2) . . . . ?
C59B C60B C63B C64B 171.0(19) . . . . ?
C55 C56 C67 C68 61.6(3) . . . . ?
C51 C56 C67 C68 -117.0(3) . . . . ?
C55 C56 C67 C72 -116.0(3) . . . . ?
C51 C56 C67 C72 65.4(3) . . . . ?
C72 C67 C68 C69 1.8(3) . . . . ?
C56 C67 C68 C69 -175.9(2) . . . . ?
C67 C68 C69 C70 0.0(4) . . . . ?
C68 C69 C70 C71 -1.9(4) . . . . ?
C68 C69 C70 C73 173.8(2) . . . . ?
C69 C70 C71 C72 1.9(4) . . . . ?
C73 C70 C71 C72 -173.8(2) . . . . ?
C70 C71 C72 C67 -0.1(4) . . . . ?
C68 C67 C72 C71 -1.8(4) . . . . ?
C56 C67 C72 C71 175.9(2) . . . . ?
C71 C70 C73 C75 -158.6(3) . . . . ?
C69 C70 C73 C75 25.9(3) . . . . ?
C71 C70 C73 C74 82.3(3) . . . . ?
C69 C70 C73 C74 -93.2(3) . . . . ?
C71 C70 C73 C76 -36.4(4) . . . . ?
C69 C70 C73 C76 148.2(3) . . . . ?
C86 C77 C78 C79 -176.0(2) . . . . ?
C82 C77 C78 C79 1.9(3) . . . . ?
C86 C77 C78 C87 3.4(3) . . . . ?
C82 C77 C78 C87 -178.72(19) . . . . ?
C87 C78 C79 C90 -0.3(3) . . . . ?
C77 C78 C79 C90 179.05(18) . . . . ?
C87 C78 C79 C80 -179.16(18) . . . . ?
C77 C78 C79 C80 0.2(3) . . . . ?
C78 C79 C80 C81 -2.2(3) . . . . ?
C90 C79 C80 C81 179.1(2) . . . . ?
C78 C79 C80 C91 176.66(18) . . . . ?
C90 C79 C80 C91 -2.1(3) . . . . ?
C91 C80 C81 C94 0.6(3) . . . . ?
C79 C80 C81 C94 179.42(19) . . . . ?
C91 C80 C81 C82 -176.89(18) . . . . ?
C79 C80 C81 C82 2.0(3) . . . . ?
C86 C77 C82 C83 -0.8(3) . . . . ?
C78 C77 C82 C83 -178.83(19) . . . . ?
C86 C77 C82 C81 175.88(19) . . . . ?
C78 C77 C82 C81 -2.1(3) . . . . ?
C80 C81 C82 C83 176.79(19) . . . . ?
C94 C81 C82 C83 -0.6(3) . . . . ?
C80 C81 C82 C77 0.2(3) . . . . ?
C94 C81 C82 C77 -177.20(19) . . . . ?
C77 C82 C83 C84 0.7(3) . . . . ?
C81 C82 C83 C84 -176.0(2) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C83 C84 C85 C86 -0.5(4) . . . . ?
C84 C85 C86 C77 0.3(4) . . . . ?
C82 C77 C86 C85 0.4(3) . . . . ?
C78 C77 C86 C85 178.3(2) . . . . ?
C79 C78 C87 C88 -0.1(3) . . . . ?
C77 C78 C87 C88 -179.5(2) . . . . ?
C78 C87 C88 C89 0.5(3) . . . . ?
C87 C88 C89 C90 -0.6(4) . . . . ?
C88 C89 C90 C79 0.1(3) . . . . ?
C78 C79 C90 C89 0.3(3) . . . . ?
C80 C79 C90 C89 179.1(2) . . . . ?
C81 C80 C91 C92 -0.1(3) . . . . ?
C79 C80 C91 C92 -178.90(19) . . . . ?
C80 C91 C92 C93 -0.3(3) . . . . ?
C91 C92 C93 C94 0.2(4) . . . . ?
C92 C93 C94 C81 0.4(4) . . . . ?
C80 C81 C94 C93 -0.7(3) . . . . ?
C82 C81 C94 C93 176.7(2) . . . . ?
C82A C77A C78A C79A -5(2) . . . . ?
C86A C77A C78A C79A 177.3(14) . . . . ?
C82A C77A C78A C87A 175.3(14) . . . . ?
C86A C77A C78A C87A -2(2) . . . . ?
C87A C78A C79A C90A -0.2(11) . . . . ?
C77A C78A C79A C90A -179.6(12) . . . . ?
C87A C78A C79A C80A 179.1(7) . . . . ?
C77A C78A C79A C80A -0.3(14) . . . . ?
C78A C79A C80A C91A -174.2(6) . . . . ?
C90A C79A C80A C91A 5.1(9) . . . . ?
C78A C79A C80A C81A 4.9(8) . . . . ?
C90A C79A C80A C81A -175.9(6) . . . . ?
C91A C80A C81A C94A -1.9(7) . . . . ?
C79A C80A C81A C94A 179.0(5) . . . . ?
C91A C80A C81A C82A 175.2(9) . . . . ?
C79A C80A C81A C82A -3.9(11) . . . . ?
C86A C77A C82A C83A 0(3) . . . . ?
C78A C77A C82A C83A -177.3(15) . . . . ?
C86A C77A C82A C81A -176.2(16) . . . . ?
C78A C77A C82A C81A 6(3) . . . . ?
C94A C81A C82A C77A 175.1(14) . . . . ?
C80A C81A C82A C77A -2(2) . . . . ?
C94A C81A C82A C83A -1.1(19) . . . . ?
C80A C81A C82A C83A -178.0(11) . . . . ?
C77A C82A C83A C84A -1(3) . . . . ?
C81A C82A C83A C84A 175(2) . . . . ?
C82A C83A C84A C85A -2(3) . . . . ?
C83A C84A C85A C86A 5(3) . . . . ?
C84A C85A C86A C77A -6(3) . . . . ?
C82A C77A C86A C85A 3(3) . . . . ?
C78A C77A C86A C85A -179.2(16) . . . . ?
C79A C78A C87A C88A 0.9(12) . . . . ?
C77A C78A C87A C88A -179.7(12) . . . . ?
C78A C87A C88A C89A -0.9(11) . . . . ?
C87A C88A C89A C90A 0.1(9) . . . . ?
C88A C89A C90A C79A 0.5(12) . . . . ?
C78A C79A C90A C89A -0.5(12) . . . . ?
C80A C79A C90A C89A -179.8(7) . . . . ?
C81A C80A C91A C92A 0.6(7) . . . . ?
C79A C80A C91A C92A 179.7(5) . . . . ?
C80A C91A C92A C93A 2.4(8) . . . . ?
C91A C92A C93A C94A -3.9(11) . . . . ?
C92A C93A C94A C81A 2.7(11) . . . . ?
C80A C81A C94A C93A 0.3(9) . . . . ?
C82A C81A C94A C93A -176.7(11) . . . . ?
C86B C77B C78B C79B 175(2) . . . . ?
C82B C77B C78B C79B -1(4) . . . . ?
C86B C77B C78B C87B -5(4) . . . . ?
C82B C77B C78B C87B 179(2) . . . . ?
C87B C78B C79B C90B -1(2) . . . . ?
C77B C78B C79B C90B 178.9(19) . . . . ?
C87B C78B C79B C80B 177.7(12) . . . . ?
C77B C78B C79B C80B -2(2) . . . . ?
C78B C79B C80B C81B 5.3(15) . . . . ?
C90B C79B C80B C81B -176.0(8) . . . . ?
C78B C79B C80B C91B -173.3(10) . . . . ?
C90B C79B C80B C91B 5.4(12) . . . . ?
C91B C80B C81B C94B -3.1(13) . . . . ?
C79B C80B C81B C94B 178.2(8) . . . . ?
C91B C80B C81B C82B 173.9(13) . . . . ?
C79B C80B C81B C82B -4.8(18) . . . . ?
C86B C77B C82B C83B 3(4) . . . . ?
C78B C77B C82B C83B 179(3) . . . . ?
C86B C77B C82B C81B -174(3) . . . . ?
C78B C77B C82B C81B 1(4) . . . . ?
C94B C81B C82B C77B 178(2) . . . . ?
C80B C81B C82B C77B 1(3) . . . . ?
C94B C81B C82B C83B 0(3) . . . . ?
C80B C81B C82B C83B -176.4(18) . . . . ?
C77B C82B C83B C84B -2(4) . . . . ?
C81B C82B C83B C84B 176(3) . . . . ?
C82B C83B C84B C85B 4(5) . . . . ?
C83B C84B C85B C86B -7(5) . . . . ?
C84B C85B C86B C77B 9(5) . . . . ?
C82B C77B C86B C85B -7(5) . . . . ?
C78B C77B C86B C85B 177(3) . . . . ?
C79B C78B C87B C88B 0(2) . . . . ?
C77B C78B C87B C88B 180(2) . . . . ?
C78B C87B C88B C89B 2(2) . . . . ?
C87B C88B C89B C90B -2(2) . . . . ?
C88B C89B C90B C79B 1(2) . . . . ?
C78B C79B C90B C89B 0.8(17) . . . . ?
C80B C79B C90B C89B -178.0(12) . . . . ?
C81B C80B C91B C92B -0.4(15) . . . . ?
C79B C80B C91B C92B 178.3(12) . . . . ?
C80B C91B C92B C93B 6(2) . . . . ?
C91B C92B C93B C94B -9(2) . . . . ?
C92B C93B C94B C81B 5.3(17) . . . . ?
C80B C81B C94B C93B 0.6(14) . . . . ?
C82B C81B C94B C93B -176.2(14) . . . . ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2284854'
loop_
_audit_author_name
_audit_author_address
'Olga Anhalt'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-27 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H82 N2 O4, 0.134(C H4 O)'
_chemical_formula_sum            'C84.13 H82.54 N2 O4.13'
_chemical_formula_weight         1187.80

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   16.7684(6)
_cell_length_b                   28.0025(11)
_cell_length_c                   29.4188(10)
_cell_angle_alpha                79.520(2)
_cell_angle_beta                 87.831(2)
_cell_angle_gamma                73.246(2)
_cell_volume                     13005.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9318
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      72.26

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             5075.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.567
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            271671
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         72.704
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             51309
_reflns_number_gt                36889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+7.1602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51309
_refine_ls_number_parameters     3527
_refine_ls_number_restraints     596
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1A N 0.14322(11) 0.38326(7) 0.62479(6) 0.0286(4) Uani 1 1 d . . . . .
N2A N 0.10647(11) 0.13899(7) 0.36175(6) 0.0271(4) Uani 1 1 d . . . . .
O1A O 0.07176(10) 0.45385(6) 0.57522(5) 0.0348(4) Uani 1 1 d . . . . .
O2A O 0.04148(10) 0.20952(6) 0.31032(5) 0.0340(3) Uani 1 1 d . . . . .
O3A O 0.17947(10) 0.06860(6) 0.41108(5) 0.0326(3) Uani 1 1 d . . . . .
O4A O 0.21208(10) 0.31256(6) 0.67497(5) 0.0360(4) Uani 1 1 d . . . . .
C1A C 0.10360(14) 0.40808(8) 0.58234(7) 0.0293(5) Uani 1 1 d . . . . .
C2A C 0.10419(13) 0.37625(8) 0.54745(7) 0.0282(4) Uani 1 1 d . . . . .
C3A C 0.07168(15) 0.39854(9) 0.50382(7) 0.0318(5) Uani 1 1 d . . . . .
H3A H 0.050298 0.434369 0.496196 0.038 Uiso 1 1 calc R U . . .
C4A C 0.06993(15) 0.36881(8) 0.47072(7) 0.0326(5) Uani 1 1 d . . . . .
H4A H 0.048142 0.385021 0.440699 0.039 Uiso 1 1 calc R U . . .
C5A C 0.09911(13) 0.31630(8) 0.48044(7) 0.0276(4) Uani 1 1 d . . . . .
C6A C 0.09462(13) 0.28466(8) 0.44622(7) 0.0270(4) Uani 1 1 d . . . . .
C7A C 0.06226(14) 0.30556(8) 0.40177(7) 0.0287(4) Uani 1 1 d . . . . .
H7A H 0.043485 0.341377 0.392842 0.034 Uiso 1 1 calc R U . . .
C8A C 0.05678(13) 0.27521(8) 0.37011(7) 0.0281(4) Uani 1 1 d . . . . .
H8A H 0.033990 0.290605 0.340121 0.034 Uiso 1 1 calc R U . . .
C9A C 0.08393(13) 0.22323(8) 0.38168(7) 0.0266(4) Uani 1 1 d . . . . .
C10A C 0.07497(13) 0.19176(8) 0.34813(7) 0.0287(4) Uani 1 1 d . . . . .
C11A C 0.14911(13) 0.11452(8) 0.40352(7) 0.0284(4) Uani 1 1 d . . . . .
C12A C 0.15244(14) 0.14681(8) 0.43729(7) 0.0286(4) Uani 1 1 d . . . . .
C13A C 0.18855(15) 0.12474(8) 0.48015(8) 0.0328(5) Uani 1 1 d . . . . .
H13A H 0.211130 0.088960 0.487459 0.039 Uiso 1 1 calc R U . . .
C14A C 0.19235(14) 0.15425(8) 0.51290(8) 0.0321(5) Uani 1 1 d . . . . .
H14A H 0.216690 0.138069 0.542410 0.038 Uiso 1 1 calc R U . . .
C15A C 0.16142(13) 0.20684(8) 0.50350(7) 0.0273(4) Uani 1 1 d . . . . .
C16A C 0.16669(13) 0.23827(8) 0.53739(7) 0.0269(4) Uani 1 1 d . . . . .
C17A C 0.20195(13) 0.21764(8) 0.58122(7) 0.0274(4) Uani 1 1 d . . . . .
H17A H 0.224014 0.181900 0.589477 0.033 Uiso 1 1 calc R U . . .
C18A C 0.20588(13) 0.24779(8) 0.61333(7) 0.0286(4) Uani 1 1 d . . . . .
H18A H 0.230829 0.232473 0.642862 0.034 Uiso 1 1 calc R U . . .
C19A C 0.17385(13) 0.29964(8) 0.60257(7) 0.0274(4) Uani 1 1 d . . . . .
C20A C 0.17903(14) 0.33068(8) 0.63720(7) 0.0289(4) Uani 1 1 d . . . . .
C21A C 0.13722(13) 0.32275(8) 0.55836(7) 0.0266(4) Uani 1 1 d . . . . .
C22A C 0.13429(13) 0.29225(8) 0.52521(7) 0.0262(4) Uani 1 1 d . . . . .
C23A C 0.12444(13) 0.23085(8) 0.45889(7) 0.0267(4) Uani 1 1 d . . . . .
C24A C 0.11983(13) 0.20021(8) 0.42618(7) 0.0264(4) Uani 1 1 d . . . . .
C25A C 0.14220(14) 0.41266(8) 0.66096(7) 0.0303(5) Uani 1 1 d . . . . .
C26A C 0.20942(14) 0.43121(8) 0.66645(7) 0.0303(5) Uani 1 1 d . . . . .
C27A C 0.20888(15) 0.45543(9) 0.70390(8) 0.0338(5) Uani 1 1 d . . . . .
H27A H 0.254678 0.467533 0.708872 0.041 Uiso 1 1 calc R U . . .
C28A C 0.14254(15) 0.46216(9) 0.73403(8) 0.0351(5) Uani 1 1 d . . . . .
H28A H 0.142548 0.479553 0.758902 0.042 Uiso 1 1 calc R U . . .
C29A C 0.07608(15) 0.44353(9) 0.72794(7) 0.0330(5) Uani 1 1 d . . . . .
H29A H 0.030598 0.448422 0.748533 0.040 Uiso 1 1 calc R U . . .
C30A C 0.07598(14) 0.41759(8) 0.69157(7) 0.0309(5) Uani 1 1 d . . . . .
C31A C 0.28186(14) 0.42507(8) 0.63489(7) 0.0305(5) Uani 1 1 d . . . . .
C32A C 0.27388(15) 0.44512(8) 0.58769(8) 0.0330(5) Uani 1 1 d . . . . .
H32A H 0.220092 0.460973 0.574096 0.040 Uiso 1 1 calc R U . . .
C33A C 0.34389(16) 0.44205(9) 0.56054(8) 0.0360(5) Uani 1 1 d . . . . .
H33A H 0.337005 0.456657 0.528640 0.043 Uiso 1 1 calc R U . . .
C34A C 0.42411(15) 0.41820(9) 0.57853(8) 0.0349(5) Uani 1 1 d . . . . .
C35A C 0.43160(16) 0.39729(9) 0.62541(8) 0.0372(5) Uani 1 1 d . . . . .
H35A H 0.485334 0.380067 0.638583 0.045 Uiso 1 1 calc R U . . .
C36A C 0.36223(15) 0.40108(9) 0.65333(8) 0.0337(5) Uani 1 1 d . . . . .
H36A H 0.369357 0.387219 0.685380 0.040 Uiso 1 1 calc R U . . .
C37A C 0.50014(16) 0.41567(11) 0.54879(9) 0.0428(6) Uani 1 1 d D . . . .
H37E H 0.482077 0.435518 0.517619 0.051 Uiso 0.823(3) 1 calc R U P A 1
H37F H 0.526024 0.379986 0.545393 0.051 Uiso 0.823(3) 1 calc R U P A 1
H37G H 0.511413 0.449054 0.543096 0.051 Uiso 0.177(3) 1 calc R U P A 2
H37H H 0.549107 0.390329 0.565186 0.051 Uiso 0.177(3) 1 calc R U P A 2
C38A C 0.56574(17) 0.43536(12) 0.56733(10) 0.0382(7) Uani 0.823(3) 1 d D . P A
1
H38G H 0.539095 0.470279 0.572719 0.046 Uiso 0.823(3) 1 calc R U P A 1
H38H H 0.586745 0.414017 0.597541 0.046 Uiso 0.823(3) 1 calc R U P A 1
C39A C 0.63915(18) 0.43583(12) 0.53560(10) 0.0389(7) Uani 0.823(3) 1 d D . P A
1
H39G H 0.617633 0.454505 0.504556 0.047 Uiso 0.823(3) 1 calc R U P A 1
H39H H 0.668703 0.400489 0.532500 0.047 Uiso 0.823(3) 1 calc R U P A 1
C40A C 0.70164(17) 0.45974(12) 0.55170(10) 0.0378(7) Uani 0.823(3) 1 d D . P A
1
H40G H 0.676180 0.496855 0.547866 0.045 Uiso 0.823(3) 1 calc R U P A 1
H40H H 0.713880 0.446551 0.585031 0.045 Uiso 0.823(3) 1 calc R U P A 1
C41A C 0.78308(19) 0.44924(12) 0.52534(11) 0.0454(8) Uani 0.823(3) 1 d D . P A
1
H41G H 0.769965 0.456022 0.491835 0.054 Uiso 0.823(3) 1 calc R U P A 1
H41H H 0.813585 0.412849 0.534069 0.054 Uiso 0.823(3) 1 calc R U P A 1
C42A C 0.8402(3) 0.4807(2) 0.53402(19) 0.0514(11) Uani 0.823(3) 1 d D . P A 1
H42J H 0.814883 0.516340 0.520382 0.077 Uiso 0.823(3) 1 calc R U P A 1
H42K H 0.894344 0.468246 0.519839 0.077 Uiso 0.823(3) 1 calc R U P A 1
H42L H 0.848067 0.477635 0.567376 0.077 Uiso 0.823(3) 1 calc R U P A 1
C38E C 0.4870(7) 0.4013(6) 0.5035(3) 0.045(4) Uani 0.177(3) 1 d D . P A 2
H38I H 0.440538 0.427581 0.485766 0.054 Uiso 0.177(3) 1 calc R U P A 2
H38J H 0.473562 0.368597 0.508706 0.054 Uiso 0.177(3) 1 calc R U P A 2
C39E C 0.5677(8) 0.3970(7) 0.4773(5) 0.050(4) Uani 0.177(3) 1 d D . P A 2
H39I H 0.613890 0.371846 0.496138 0.060 Uiso 0.177(3) 1 calc R U P A 2
H39J H 0.579877 0.430143 0.472104 0.060 Uiso 0.177(3) 1 calc R U P A 2
C40E C 0.5631(12) 0.3811(7) 0.4310(5) 0.057(4) Uani 0.177(3) 1 d D . P A 2
H40I H 0.534234 0.354375 0.435273 0.068 Uiso 0.177(3) 1 calc R U P A 2
H40J H 0.620525 0.365990 0.421047 0.068 Uiso 0.177(3) 1 calc R U P A 2
C41E C 0.5187(11) 0.4236(7) 0.3926(6) 0.0541(10) Uani 0.177(3) 1 d D . P A 2
H41I H 0.472887 0.448280 0.405488 0.065 Uiso 0.177(3) 1 calc R U P A 2
H41J H 0.494576 0.409609 0.369605 0.065 Uiso 0.177(3) 1 calc R U P A 2
C42E C 0.582(2) 0.4495(15) 0.3696(10) 0.0541(10) Uani 0.177(3) 1 d D . P A 2
H42M H 0.556103 0.474243 0.342389 0.081 Uiso 0.177(3) 1 calc R U P A 2
H42N H 0.629971 0.424041 0.360133 0.081 Uiso 0.177(3) 1 calc R U P A 2
H42O H 0.600093 0.466816 0.391540 0.081 Uiso 0.177(3) 1 calc R U P A 2
C43A C 0.00750(14) 0.39427(8) 0.68752(7) 0.0312(5) Uani 1 1 d . . . . .
C44A C 0.01223(15) 0.34596(9) 0.71189(8) 0.0331(5) Uani 1 1 d . . . . .
H44A H 0.061072 0.326975 0.729489 0.040 Uiso 1 1 calc R U . . .
C45A C -0.05330(15) 0.32512(9) 0.71086(8) 0.0331(5) Uani 1 1 d . . . . .
H45A H -0.048487 0.292027 0.727646 0.040 Uiso 1 1 calc R U . . .
C46A C -0.12584(15) 0.35192(9) 0.68566(7) 0.0329(5) Uani 1 1 d . . . . .
C47A C -0.12994(16) 0.39998(9) 0.66078(8) 0.0367(5) Uani 1 1 d . . . . .
H47A H -0.178565 0.418785 0.642927 0.044 Uiso 1 1 calc R U . . .
C48A C -0.06461(16) 0.42090(9) 0.66154(8) 0.0362(5) Uani 1 1 d . . . . .
H48A H -0.068990 0.453694 0.644195 0.043 Uiso 1 1 calc R U . . .
C49A C -0.19937(16) 0.33062(10) 0.68659(8) 0.0378(5) Uani 1 1 d . . . . .
H49E H -0.248106 0.353808 0.698977 0.045 Uiso 1 1 calc R U . . .
H49F H -0.186143 0.297543 0.707868 0.045 Uiso 1 1 calc R U . . .
C50A C -0.22250(15) 0.32333(10) 0.63911(8) 0.0364(5) Uani 1 1 d . . . . .
H50G H -0.238285 0.356697 0.618269 0.044 Uiso 1 1 calc R U . . .
H50H H -0.172885 0.301522 0.626076 0.044 Uiso 1 1 calc R U . . .
C51A C -0.29398(15) 0.29953(10) 0.64004(8) 0.0384(5) Uani 1 1 d . . . . .
H51G H -0.280627 0.267796 0.663188 0.046 Uiso 1 1 calc R U . . .
H51H H -0.345100 0.322973 0.650085 0.046 Uiso 1 1 calc R U . . .
C52A C -0.31119(15) 0.28768(10) 0.59364(9) 0.0392(5) Uani 1 1 d . . . . .
H52G H -0.260748 0.263064 0.584349 0.047 Uiso 1 1 calc R U . . .
H52H H -0.321732 0.319140 0.570247 0.047 Uiso 1 1 calc R U . . .
C53A C -0.38465(16) 0.26615(10) 0.59326(9) 0.0413(6) Uani 1 1 d . . . . .
H53G H -0.376493 0.236208 0.618269 0.050 Uiso 1 1 calc R U . . .
H53H H -0.436101 0.291874 0.599819 0.050 Uiso 1 1 calc R U . . .
C54A C -0.39582(18) 0.25074(12) 0.54763(10) 0.0503(7) Uani 1 1 d . . . . .
H54J H -0.405301 0.280383 0.522791 0.075 Uiso 1 1 calc R U . . .
H54K H -0.443808 0.237171 0.549386 0.075 Uiso 1 1 calc R U . . .
H54L H -0.345588 0.224706 0.541231 0.075 Uiso 1 1 calc R U . . .
C55A C 0.09971(13) 0.10860(8) 0.32798(7) 0.0279(4) Uani 1 1 d . . . . .
C56A C 0.02999(14) 0.09095(8) 0.32745(7) 0.0294(5) Uani 1 1 d . . . . .
C57A C 0.02404(15) 0.06496(9) 0.29208(8) 0.0334(5) Uani 1 1 d . . . . .
H57A H -0.022326 0.052094 0.291030 0.040 Uiso 1 1 calc R U . . .
C58A C 0.08442(15) 0.05749(9) 0.25840(8) 0.0346(5) Uani 1 1 d . . . . .
H58A H 0.078749 0.040077 0.234397 0.042 Uiso 1 1 calc R U . . .
C59A C 0.15278(14) 0.07542(8) 0.25983(8) 0.0328(5) Uani 1 1 d . . . . .
H59A H 0.193780 0.070316 0.236621 0.039 Uiso 1 1 calc R U . . .
C60A C 0.16232(14) 0.10089(8) 0.29489(7) 0.0293(4) Uani 1 1 d . . . . .
C61A C 0.23766(14) 0.11806(8) 0.29889(7) 0.0297(5) Uani 1 1 d . . . . .
C62A C 0.24548(14) 0.16404(9) 0.27481(8) 0.0325(5) Uani 1 1 d . . . . .
H62A H 0.201813 0.185783 0.254671 0.039 Uiso 1 1 calc R U . . .
C63A C 0.31725(15) 0.17834(9) 0.28012(8) 0.0340(5) Uani 1 1 d . . . . .
H63A H 0.321626 0.209868 0.263445 0.041 Uiso 1 1 calc R U . . .
C64A C 0.38247(14) 0.14752(9) 0.30924(8) 0.0316(5) Uani 1 1 d . . . . .
C65A C 0.37412(15) 0.10149(9) 0.33291(8) 0.0360(5) Uani 1 1 d . . . . .
H65A H 0.418167 0.079421 0.352618 0.043 Uiso 1 1 calc R U . . .
C66A C 0.30290(14) 0.08734(9) 0.32826(8) 0.0348(5) Uani 1 1 d . . . . .
H66A H 0.298290 0.056063 0.345397 0.042 Uiso 1 1 calc R U . . .
C67A C 0.45985(15) 0.16380(9) 0.31452(8) 0.0357(5) Uani 1 1 d . . . . .
H67G H 0.443930 0.201269 0.309852 0.043 Uiso 1 1 calc R U . . .
H67H H 0.499074 0.153095 0.289814 0.043 Uiso 1 1 calc R U . . .
C68A C 0.50519(15) 0.14247(9) 0.36130(8) 0.0355(5) Uani 1 1 d . . . . .
H68G H 0.466640 0.154069 0.385992 0.043 Uiso 1 1 calc R U . . .
H68H H 0.519724 0.105012 0.366451 0.043 Uiso 1 1 calc R U . . .
C69A C 0.58425(15) 0.15784(10) 0.36561(9) 0.0404(6) Uani 1 1 d . . . . .
H69I H 0.607018 0.144364 0.397436 0.048 Uiso 1 1 calc R U . . .
H69J H 0.626023 0.141630 0.344220 0.048 Uiso 1 1 calc R U . . .
C70A C 0.57317(15) 0.21438(10) 0.35541(9) 0.0403(6) Uani 1 1 d . . . . .
H70I H 0.555919 0.227134 0.322577 0.048 Uiso 1 1 calc R U . . .
H70J H 0.627928 0.220062 0.359283 0.048 Uiso 1 1 calc R U . . .
C71A C 0.51012(15) 0.24597(10) 0.38514(9) 0.0412(6) Uani 1 1 d . . . . .
H71I H 0.499626 0.282321 0.371619 0.049 Uiso 1 1 calc R U . . .
H71J H 0.456835 0.237511 0.384431 0.049 Uiso 1 1 calc R U . . .
C72A C 0.53862(17) 0.23745(12) 0.43456(10) 0.0492(6) Uani 1 1 d . . . . .
H72M H 0.592125 0.244869 0.435531 0.074 Uiso 1 1 calc R U . . .
H72N H 0.545138 0.202073 0.448901 0.074 Uiso 1 1 calc R U . . .
H72O H 0.497175 0.259864 0.451479 0.074 Uiso 1 1 calc R U . . .
C73A C -0.03750(14) 0.10015(8) 0.36191(8) 0.0302(5) Uani 1 1 d . . . . .
C74A C -0.02150(15) 0.08751(9) 0.40959(8) 0.0350(5) Uani 1 1 d . . . . .
H74A H 0.033847 0.071296 0.420826 0.042 Uiso 1 1 calc R U . . .
C75A C -0.08562(15) 0.09842(10) 0.44052(8) 0.0385(5) Uani 1 1 d . . . . .
H75A H -0.073224 0.089771 0.472733 0.046 Uiso 1 1 calc R U . . .
C76A C -0.16749(15) 0.12163(9) 0.42576(8) 0.0359(5) Uani 1 1 d . . . . .
C77A C -0.18356(15) 0.13244(9) 0.37834(8) 0.0378(5) Uani 1 1 d . . . . .
H77A H -0.239330 0.147200 0.367269 0.045 Uiso 1 1 calc R U . . .
C78A C -0.11991(15) 0.12212(9) 0.34695(8) 0.0353(5) Uani 1 1 d . . . . .
H78A H -0.132672 0.130137 0.314776 0.042 Uiso 1 1 calc R U . . .
C79A C -0.23606(16) 0.13298(9) 0.46043(9) 0.0388(5) Uani 1 1 d . . . . .
H79E H -0.284582 0.159642 0.444993 0.047 Uiso 1 1 calc R U . . .
H79F H -0.216344 0.146326 0.485443 0.047 Uiso 1 1 calc R U . . .
C80A C -0.26365(15) 0.08622(9) 0.48165(8) 0.0360(5) Uani 1 1 d . . . . .
H80E H -0.287320 0.074417 0.456939 0.043 Uiso 1 1 calc R U . . .
H80F H -0.214337 0.058665 0.495020 0.043 Uiso 1 1 calc R U . . .
C81A C -0.32833(15) 0.09675(9) 0.51924(8) 0.0362(5) Uani 1 1 d . . . . .
H81E H -0.381119 0.119758 0.504758 0.043 Uiso 1 1 calc R U . . .
H81F H -0.308806 0.114383 0.540891 0.043 Uiso 1 1 calc R U . . .
C82A C -0.34528(15) 0.04877(9) 0.54661(8) 0.0365(5) Uani 1 1 d . . . . .
H82E H -0.292210 0.025577 0.560586 0.044 Uiso 1 1 calc R U . . .
H82F H -0.383351 0.058163 0.572157 0.044 Uiso 1 1 calc R U . . .
C83A C -0.38316(16) 0.02076(10) 0.51807(9) 0.0415(6) Uani 1 1 d . . . . .
H83E H -0.342825 0.008069 0.494500 0.050 Uiso 1 1 calc R U . . .
H83F H -0.433546 0.044587 0.501692 0.050 Uiso 1 1 calc R U . . .
C84A C -0.40661(18) -0.02369(10) 0.54763(11) 0.0500(7) Uani 1 1 d . . . . .
H84G H -0.433561 -0.039570 0.528104 0.075 Uiso 1 1 calc R U . . .
H84H H -0.445086 -0.011462 0.571682 0.075 Uiso 1 1 calc R U . . .
H84I H -0.356272 -0.048608 0.562104 0.075 Uiso 1 1 calc R U . . .
N1B N 0.51558(12) 0.86870(7) 0.32844(6) 0.0313(4) Uani 1 1 d . . . . .
N2B N 0.78167(11) 0.63083(7) 0.67427(6) 0.0285(4) Uani 1 1 d . . . . .
O1B O 0.52167(12) 0.79710(6) 0.30071(5) 0.0406(4) Uani 1 1 d . . . . .
O2B O 0.77286(11) 0.55972(6) 0.65003(5) 0.0362(4) Uani 1 1 d . . . . .
O3B O 0.78648(10) 0.70227(6) 0.69920(5) 0.0339(3) Uani 1 1 d . . . . .
O4B O 0.51006(11) 0.94045(6) 0.35597(5) 0.0360(4) Uani 1 1 d . . . . .
C1B C 0.53457(14) 0.81606(8) 0.33270(7) 0.0313(5) Uani 1 1 d . . . . .
C2B C 0.57006(13) 0.78535(8) 0.37785(7) 0.0285(4) Uani 1 1 d . . . . .
C3B C 0.59384(14) 0.73323(8) 0.38359(7) 0.0302(5) Uani 1 1 d . . . . .
H3B H 0.588316 0.717252 0.358509 0.036 Uiso 1 1 calc R U . . .
C4B C 0.62599(14) 0.70372(8) 0.42599(7) 0.0294(4) Uani 1 1 d . . . . .
H4B H 0.641756 0.667831 0.429267 0.035 Uiso 1 1 calc R U . . .
C5B C 0.63549(13) 0.72541(8) 0.46337(7) 0.0274(4) Uani 1 1 d . . . . .
C6B C 0.66866(13) 0.69486(8) 0.50879(7) 0.0272(4) Uani 1 1 d . . . . .
C7B C 0.68744(14) 0.64227(8) 0.51738(7) 0.0310(5) Uani 1 1 d . . . . .
H7B H 0.679946 0.625356 0.493362 0.037 Uiso 1 1 calc R U . . .
C8B C 0.71723(15) 0.61372(8) 0.56083(8) 0.0325(5) Uani 1 1 d . . . . .
H8B H 0.727533 0.577954 0.566115 0.039 Uiso 1 1 calc R U . . .
C9B C 0.73165(13) 0.63671(8) 0.59572(7) 0.0293(4) Uani 1 1 d . . . . .
C10B C 0.76316(14) 0.60538(8) 0.64127(7) 0.0305(5) Uani 1 1 d . . . . .
C11B C 0.76882(13) 0.68361(8) 0.66842(7) 0.0287(4) Uani 1 1 d . . . . .
C12B C 0.73174(13) 0.71388(8) 0.62352(7) 0.0276(4) Uani 1 1 d . . . . .
C13B C 0.71498(13) 0.76601(8) 0.61645(7) 0.0284(4) Uani 1 1 d . . . . .
H13B H 0.727335 0.781892 0.640131 0.034 Uiso 1 1 calc R U . . .
C14B C 0.67990(13) 0.79535(8) 0.57451(7) 0.0270(4) Uani 1 1 d . . . . .
H14B H 0.667709 0.831185 0.570374 0.032 Uiso 1 1 calc R U . . .
C15B C 0.66235(13) 0.77358(8) 0.53868(7) 0.0263(4) Uani 1 1 d . . . . .
C16B C 0.62473(13) 0.80420(8) 0.49443(7) 0.0277(4) Uani 1 1 d . . . . .
C17B C 0.60133(14) 0.85699(8) 0.48688(7) 0.0313(5) Uani 1 1 d . . . . .
H17B H 0.607508 0.873697 0.511317 0.038 Uiso 1 1 calc R U . . .
C18B C 0.56905(14) 0.88591(8) 0.44431(7) 0.0316(5) Uani 1 1 d . . . . .
H18B H 0.554207 0.921849 0.440054 0.038 Uiso 1 1 calc R U . . .
C19B C 0.55854(13) 0.86271(8) 0.40840(7) 0.0287(4) Uani 1 1 d . . . . .
C20B C 0.52609(14) 0.89456(8) 0.36316(7) 0.0302(5) Uani 1 1 d . . . . .
C21B C 0.57999(13) 0.80929(8) 0.41475(7) 0.0266(4) Uani 1 1 d . . . . .
C22B C 0.61329(13) 0.77942(8) 0.45802(7) 0.0262(4) Uani 1 1 d . . . . .
C23B C 0.68160(13) 0.71959(8) 0.54491(7) 0.0269(4) Uani 1 1 d . . . . .
C24B C 0.71517(13) 0.68990(8) 0.58827(7) 0.0268(4) Uani 1 1 d . . . . .
C25B C 0.48930(15) 0.89940(8) 0.28303(7) 0.0335(5) Uani 1 1 d . . . . .
C26B C 0.55187(16) 0.90632(9) 0.25217(8) 0.0346(5) Uani 1 1 d . . . . .
C27B C 0.52818(17) 0.93752(9) 0.20903(8) 0.0392(5) Uani 1 1 d . . . . .
H27B H 0.569471 0.942567 0.187170 0.047 Uiso 1 1 calc R U . . .
C28B C 0.44501(18) 0.96091(9) 0.19824(8) 0.0424(6) Uani 1 1 d . . . . .
H28B H 0.429527 0.982005 0.168943 0.051 Uiso 1 1 calc R U . . .
C29B C 0.38420(17) 0.95403(9) 0.22944(8) 0.0398(6) Uani 1 1 d . . . . .
H29B H 0.327331 0.970560 0.221392 0.048 Uiso 1 1 calc R U . . .
C30B C 0.40507(16) 0.92289(9) 0.27307(8) 0.0353(5) Uani 1 1 d . . . . .
C31B C 0.64149(16) 0.88182(9) 0.26434(8) 0.0362(5) Uani 1 1 d . . . . .
C32B C 0.68527(18) 0.90225(11) 0.29027(12) 0.0545(7) Uani 1 1 d . . . . .
H32B H 0.657525 0.932721 0.301019 0.065 Uiso 1 1 calc R U . . .
C33B C 0.76932(18) 0.87929(11) 0.30113(12) 0.0538(7) Uani 1 1 d . . . . .
H33B H 0.797649 0.894388 0.319173 0.065 Uiso 1 1 calc R U . . .
C34B C 0.81211(16) 0.83531(9) 0.28630(8) 0.0394(6) Uani 1 1 d . . . . .
C35B C 0.7681(2) 0.81466(12) 0.26119(11) 0.0623(9) Uani 1 1 d . . . . .
H35B H 0.795769 0.783765 0.251123 0.075 Uiso 1 1 calc R U . . .
C36B C 0.6848(2) 0.83720(12) 0.24992(11) 0.0611(9) Uani 1 1 d . . . . .
H36B H 0.656759 0.821793 0.232008 0.073 Uiso 1 1 calc R U . . .
C37B C 0.90341(16) 0.80891(10) 0.29666(9) 0.0447(6) Uani 1 1 d . . . . .
H37A H 0.934542 0.814303 0.267826 0.054 Uiso 1 1 calc R U . . .
H37B H 0.910410 0.772053 0.305221 0.054 Uiso 1 1 calc R U . . .
C38B C 0.94335(16) 0.82489(10) 0.33433(9) 0.0436(6) Uani 1 1 d . . . . .
H38A H 0.912358 0.820419 0.363360 0.052 Uiso 1 1 calc R U . . .
H38B H 0.939939 0.861279 0.325522 0.052 Uiso 1 1 calc R U . . .
C39B C 1.03429(16) 0.79398(10) 0.34250(9) 0.0460(6) Uani 1 1 d . . . . .
H39A H 1.037244 0.757606 0.350568 0.055 Uiso 1 1 calc R U . . .
H39B H 1.064887 0.798842 0.313386 0.055 Uiso 1 1 calc R U . . .
C40B C 1.07732(18) 0.80797(11) 0.38062(11) 0.0528(7) Uani 1 1 d . . . . .
H40A H 1.072292 0.844647 0.372960 0.063 Uiso 1 1 calc R U . . .
H40B H 1.137340 0.789454 0.380921 0.063 Uiso 1 1 calc R U . . .
C41B C 1.04383(19) 0.79669(12) 0.42904(11) 0.0550(7) Uani 1 1 d . . . . .
H41A H 1.073155 0.809368 0.450695 0.066 Uiso 1 1 calc R U . . .
H41B H 0.983985 0.815525 0.429041 0.066 Uiso 1 1 calc R U . . .
C42B C 1.05364(18) 0.74128(12) 0.44647(10) 0.0526(7) Uani 1 1 d . . . . .
H42A H 1.022735 0.728685 0.426032 0.079 Uiso 1 1 calc R U . . .
H42B H 1.031802 0.736797 0.477839 0.079 Uiso 1 1 calc R U . . .
H42C H 1.112761 0.722289 0.446871 0.079 Uiso 1 1 calc R U . . .
C43B C 0.33806(15) 0.91986(9) 0.30683(8) 0.0352(5) Uani 1 1 d . . . . .
C44B C 0.32470(16) 0.87456(9) 0.32949(9) 0.0392(5) Uani 1 1 d . . . . .
H44B H 0.359461 0.843135 0.323256 0.047 Uiso 1 1 calc R U . . .
C45B C 0.26088(16) 0.87513(10) 0.36109(9) 0.0412(6) Uani 1 1 d . . . . .
H45B H 0.252697 0.843908 0.376111 0.049 Uiso 1 1 calc R U . . .
C46B C 0.20870(16) 0.92026(9) 0.37130(8) 0.0379(5) Uani 1 1 d . . . . .
C47B C 0.22122(17) 0.96533(9) 0.34818(9) 0.0417(6) Uani 1 1 d . . . . .
H47B H 0.186039 0.996762 0.354149 0.050 Uiso 1 1 calc R U . . .
C48B C 0.28439(16) 0.96483(9) 0.31660(8) 0.0405(6) Uani 1 1 d . . . . .
H48B H 0.291434 0.996164 0.301057 0.049 Uiso 1 1 calc R U . . .
C49B C 0.14198(16) 0.92117(10) 0.40720(9) 0.0426(6) Uani 1 1 d . . . . .
H49A H 0.153805 0.938306 0.431690 0.051 Uiso 1 1 calc R U . . .
H49B H 0.145604 0.885778 0.421627 0.051 Uiso 1 1 calc R U . . .
C50B C 0.05268(17) 0.94754(10) 0.38940(10) 0.0511(7) Uani 1 1 d D . . . .
H50A H 0.036669 0.928120 0.368134 0.061 Uiso 0.613(6) 1 calc R U P B 1
H50B H 0.048851 0.981977 0.372158 0.061 Uiso 0.613(6) 1 calc R U P B 1
H50C H 0.048812 0.983487 0.377084 0.061 Uiso 0.387(6) 1 calc R U P B 2
H50D H 0.043353 0.932220 0.363019 0.061 Uiso 0.387(6) 1 calc R U P B 2
C51B C -0.0065(3) 0.9510(6) 0.4306(2) 0.052(2) Uani 0.613(6) 1 d D U P B 1
H51A H 0.011859 0.970424 0.450970 0.062 Uiso 0.613(6) 1 calc R U P B 1
H51B H 0.002402 0.916152 0.448155 0.062 Uiso 0.613(6) 1 calc R U P B 1
C52B C -0.1018(2) 0.97455(15) 0.42280(16) 0.0383(11) Uani 0.613(6) 1 d D U P B
1
H52A H -0.128751 0.975351 0.453302 0.046 Uiso 0.613(6) 1 calc R U P B 1
H52B H -0.112512 1.010023 0.406467 0.046 Uiso 0.613(6) 1 calc R U P B 1
C53B C -0.1423(2) 0.94664(17) 0.39530(14) 0.0414(12) Uani 0.613(6) 1 d D U P B
1
H53A H -0.123599 0.909935 0.408205 0.050 Uiso 0.613(6) 1 calc R U P B 1
H53B H -0.123717 0.951375 0.362873 0.050 Uiso 0.613(6) 1 calc R U P B 1
C54B C -0.2371(4) 0.9651(3) 0.3961(3) 0.0474(19) Uani 0.613(6) 1 d D U P B 1
H54A H -0.260373 0.948503 0.375447 0.071 Uiso 0.613(6) 1 calc R U P B 1
H54B H -0.255815 1.001891 0.385628 0.071 Uiso 0.613(6) 1 calc R U P B 1
H54C H -0.256195 0.956740 0.427629 0.071 Uiso 0.613(6) 1 calc R U P B 1
C51F C -0.0183(4) 0.9466(10) 0.4225(4) 0.067(4) Uani 0.387(6) 1 d D U P B 2
H51C H -0.016907 0.966430 0.446966 0.080 Uiso 0.387(6) 1 calc R U P B 2
H51D H -0.015218 0.911371 0.437263 0.080 Uiso 0.387(6) 1 calc R U P B 2
C52F C -0.0972(4) 0.9705(3) 0.3926(2) 0.0373(17) Uani 0.387(6) 1 d D U P B 2
H52C H -0.104222 1.007005 0.381091 0.045 Uiso 0.387(6) 1 calc R U P B 2
H52D H -0.095534 0.953292 0.365858 0.045 Uiso 0.387(6) 1 calc R U P B 2
C53F C -0.1668(4) 0.9628(3) 0.4252(2) 0.0417(18) Uani 0.387(6) 1 d D U P B 2
H53C H -0.166957 0.980730 0.451335 0.050 Uiso 0.387(6) 1 calc R U P B 2
H53D H -0.155338 0.926256 0.438064 0.050 Uiso 0.387(6) 1 calc R U P B 2
C54F C -0.2527(6) 0.9819(5) 0.4021(5) 0.053(3) Uani 0.387(6) 1 d D U P B 2
H54D H -0.252267 0.965873 0.375126 0.079 Uiso 0.387(6) 1 calc R U P B 2
H54E H -0.267188 1.018778 0.392287 0.079 Uiso 0.387(6) 1 calc R U P B 2
H54F H -0.294019 0.973371 0.424125 0.079 Uiso 0.387(6) 1 calc R U P B 2
C55B C 0.80892(14) 0.60300(8) 0.72040(7) 0.0297(5) Uani 1 1 d . . . . .
C56B C 0.74814(14) 0.60341(8) 0.75420(8) 0.0314(5) Uani 1 1 d . . . . .
C57B C 0.77418(15) 0.58215(9) 0.79968(8) 0.0346(5) Uani 1 1 d . . . . .
H57B H 0.733878 0.581569 0.823197 0.041 Uiso 1 1 calc R U . . .
C58B C 0.85796(15) 0.56186(9) 0.81109(8) 0.0351(5) Uani 1 1 d . . . . .
H58B H 0.874846 0.548065 0.842348 0.042 Uiso 1 1 calc R U . . .
C59B C 0.91708(14) 0.56165(8) 0.77703(8) 0.0320(5) Uani 1 1 d . . . . .
H59B H 0.974429 0.547368 0.785125 0.038 Uiso 1 1 calc R U . . .
C60B C 0.89378(14) 0.58211(8) 0.73086(7) 0.0298(5) Uani 1 1 d . . . . .
C61B C 0.96197(14) 0.58242(8) 0.69670(7) 0.0299(5) Uani 1 1 d . . . . .
C62B C 1.02196(14) 0.60568(8) 0.70479(7) 0.0311(5) Uani 1 1 d . . . . .
H62B H 1.016366 0.622445 0.730556 0.037 Uiso 1 1 calc R U . . .
C63B C 1.08955(14) 0.60484(9) 0.67604(8) 0.0348(5) Uani 1 1 d . . . . .
H63B H 1.128477 0.621957 0.681770 0.042 Uiso 1 1 calc R U . . .
C64B C 1.10108(15) 0.57926(9) 0.63892(8) 0.0361(5) Uani 1 1 d . . . . .
C65B C 1.04309(16) 0.55460(9) 0.63164(8) 0.0381(6) Uani 1 1 d . . . . .
H65B H 1.050866 0.536022 0.607037 0.046 Uiso 1 1 calc R U . . .
C66B C 0.97332(15) 0.55648(8) 0.65976(8) 0.0344(5) Uani 1 1 d . . . . .
H66B H 0.933698 0.540031 0.653592 0.041 Uiso 1 1 calc R U . . .
C67B C 1.17377(17) 0.57977(10) 0.60659(9) 0.0454(6) Uani 1 1 d D . . . .
H67A H 1.162540 0.613889 0.587195 0.055 Uiso 0.810(3) 1 calc R U P C 1
H67B H 1.176423 0.555346 0.585711 0.055 Uiso 0.810(3) 1 calc R U P C 1
H67C H 1.198550 0.545812 0.598514 0.055 Uiso 0.190(3) 1 calc R U P C 2
H67D H 1.217333 0.589449 0.621462 0.055 Uiso 0.190(3) 1 calc R U P C 2
C68B C 1.26086(18) 0.56644(11) 0.63080(9) 0.0333(6) Uani 0.810(3) 1 d . . P C 1
H68A H 1.257400 0.588843 0.653690 0.040 Uiso 0.810(3) 1 calc R U P C 1
H68B H 1.275060 0.531069 0.647775 0.040 Uiso 0.810(3) 1 calc R U P C 1
C69B C 1.33013(19) 0.57206(12) 0.59720(10) 0.0365(7) Uani 0.810(3) 1 d . . P C
1
H69A H 1.317824 0.608011 0.581956 0.044 Uiso 0.810(3) 1 calc R U P C 1
H69B H 1.330534 0.551728 0.572921 0.044 Uiso 0.810(3) 1 calc R U P C 1
C70B C 1.4165(4) 0.5555(2) 0.61971(12) 0.0455(11) Uani 0.810(3) 1 d . . P C 1
H70A H 1.432599 0.518348 0.630378 0.055 Uiso 0.810(3) 1 calc R U P C 1
H70B H 1.413636 0.571533 0.647312 0.055 Uiso 0.810(3) 1 calc R U P C 1
C71B C 1.4849(2) 0.56888(17) 0.58798(13) 0.0541(10) Uani 0.810(3) 1 d . . P C 1
H71A H 1.539517 0.552494 0.603911 0.065 Uiso 0.810(3) 1 calc R U P C 1
H71B H 1.485709 0.554433 0.559598 0.065 Uiso 0.810(3) 1 calc R U P C 1
C72B C 1.4751(3) 0.62459(19) 0.57426(17) 0.0672(13) Uani 0.810(3) 1 d . . P C 1
H72A H 1.521172 0.629770 0.554393 0.101 Uiso 0.810(3) 1 calc R U P C 1
H72B H 1.475382 0.639276 0.602033 0.101 Uiso 0.810(3) 1 calc R U P C 1
H72C H 1.422144 0.641121 0.557401 0.101 Uiso 0.810(3) 1 calc R U P C 1
C68F C 1.1387(7) 0.6187(5) 0.5633(3) 0.040(3) Uani 0.190(3) 1 d D . P C 2
H68C H 1.091181 0.610584 0.550791 0.048 Uiso 0.190(3) 1 calc R U P C 2
H68D H 1.118034 0.652832 0.571562 0.048 Uiso 0.190(3) 1 calc R U P C 2
C69F C 1.2049(8) 0.6189(5) 0.5265(4) 0.044(3) Uani 0.190(3) 1 d D . P C 2
H69C H 1.186302 0.650693 0.503552 0.052 Uiso 0.190(3) 1 calc R U P C 2
H69D H 1.256918 0.619087 0.541235 0.052 Uiso 0.190(3) 1 calc R U P C 2
C70F C 1.2241(8) 0.5743(5) 0.5011(4) 0.044(3) Uani 0.190(3) 1 d D . P C 2
H70C H 1.250327 0.542992 0.523346 0.053 Uiso 0.190(3) 1 calc R U P C 2
H70D H 1.265344 0.578717 0.476956 0.053 Uiso 0.190(3) 1 calc R U P C 2
C71F C 1.1493(9) 0.5670(6) 0.4785(5) 0.056(4) Uani 0.190(3) 1 d D . P C 2
H71C H 1.125075 0.596426 0.453906 0.067 Uiso 0.190(3) 1 calc R U P C 2
H71D H 1.105984 0.563810 0.501731 0.067 Uiso 0.190(3) 1 calc R U P C 2
C72F C 1.1801(17) 0.5188(9) 0.4581(11) 0.0514(11) Uani 0.190(3) 1 d D . P C 2
H72D H 1.227961 0.520620 0.438402 0.077 Uiso 0.190(3) 1 calc R U P C 2
H72E H 1.135307 0.515409 0.439611 0.077 Uiso 0.190(3) 1 calc R U P C 2
H72F H 1.196778 0.489465 0.483157 0.077 Uiso 0.190(3) 1 calc R U P C 2
C73B C 0.65721(14) 0.62612(9) 0.74360(7) 0.0318(5) Uani 1 1 d . . . . .
C74B C 0.61245(15) 0.60075(9) 0.72293(8) 0.0364(5) Uani 1 1 d . . . . .
H74B H 0.641097 0.570228 0.712515 0.044 Uiso 1 1 calc R U . . .
C75B C 0.52658(15) 0.61940(9) 0.71730(8) 0.0362(5) Uani 1 1 d . . . . .
H75B H 0.497435 0.601079 0.703481 0.043 Uiso 1 1 calc R U . . .
C76B C 0.48217(14) 0.66438(9) 0.73145(7) 0.0325(5) Uani 1 1 d . . . . .
C77B C 0.52726(15) 0.69047(9) 0.75066(7) 0.0335(5) Uani 1 1 d . . . . .
H77B H 0.498800 0.721784 0.759759 0.040 Uiso 1 1 calc R U . . .
C78B C 0.61348(15) 0.67173(9) 0.75691(7) 0.0334(5) Uani 1 1 d . . . . .
H78B H 0.642694 0.690263 0.770384 0.040 Uiso 1 1 calc R U . . .
C79B C 0.38819(14) 0.68344(10) 0.72711(8) 0.0360(5) Uani 1 1 d . . . . .
H79A H 0.370111 0.719155 0.731609 0.043 Uiso 1 1 calc R U . . .
H79B H 0.364150 0.663478 0.752286 0.043 Uiso 1 1 calc R U . . .
C80B C 0.35254(15) 0.68053(10) 0.68102(8) 0.0394(5) Uani 1 1 d . . . . .
H80A H 0.386894 0.692329 0.655794 0.047 Uiso 1 1 calc R U . . .
H80B H 0.357435 0.644601 0.680218 0.047 Uiso 1 1 calc R U . . .
C81B C 0.26221(15) 0.71134(10) 0.67156(8) 0.0395(5) Uani 1 1 d . . . . .
H81A H 0.254057 0.745223 0.679639 0.047 Uiso 1 1 calc R U . . .
H81B H 0.226106 0.694416 0.691760 0.047 Uiso 1 1 calc R U . . .
C82B C 0.23514(15) 0.71789(10) 0.62110(8) 0.0397(5) Uani 1 1 d . . . . .
H82A H 0.268037 0.737529 0.601290 0.048 Uiso 1 1 calc R U . . .
H82B H 0.248687 0.684012 0.612267 0.048 Uiso 1 1 calc R U . . .
C83B C 0.14395(16) 0.74414(11) 0.61128(9) 0.0437(6) Uani 1 1 d . . . . .
H83A H 0.129279 0.777204 0.621780 0.052 Uiso 1 1 calc R U . . .
H83B H 0.110803 0.723391 0.629330 0.052 Uiso 1 1 calc R U . . .
C84B C 0.12066(18) 0.75292(12) 0.56053(10) 0.0527(7) Uani 1 1 d . . . . .
H84A H 0.150474 0.775300 0.542639 0.079 Uiso 1 1 calc R U . . .
H84B H 0.060499 0.768728 0.556416 0.079 Uiso 1 1 calc R U . . .
H84C H 0.135933 0.720411 0.549709 0.079 Uiso 1 1 calc R U . . .
N1C N 0.70876(11) 0.37913(7) 0.11992(6) 0.0278(4) Uani 1 1 d . . . . .
N2C N 0.95038(15) 0.14401(8) -0.15914(7) 0.0427(5) Uani 1 1 d . . . . .
O1C O 0.71225(10) 0.45045(6) 0.06965(5) 0.0350(4) Uani 1 1 d . . . . .
O2C O 0.93871(13) 0.21588(6) -0.21195(6) 0.0454(4) Uani 1 1 d . . . . .
O3C O 0.96362(17) 0.07185(7) -0.10648(7) 0.0666(7) Uani 1 1 d . . . . .
O4C O 0.70576(11) 0.30729(6) 0.16993(5) 0.0370(4) Uani 1 1 d . . . . .
C1C C 0.72472(14) 0.40479(8) 0.07661(7) 0.0298(5) Uani 1 1 d . . . . .
C2C C 0.75626(13) 0.37348(8) 0.04074(7) 0.0279(4) Uani 1 1 d . . . . .
C3C C 0.76656(14) 0.39693(8) -0.00369(7) 0.0314(5) Uani 1 1 d . . . . .
H3C H 0.751945 0.432870 -0.011058 0.038 Uiso 1 1 calc R U . . .
C4C C 0.79822(14) 0.36828(8) -0.03780(7) 0.0317(5) Uani 1 1 d . . . . .
H4C H 0.803714 0.385211 -0.068296 0.038 Uiso 1 1 calc R U . . .
C5C C 0.82198(13) 0.31570(8) -0.02848(7) 0.0279(4) Uani 1 1 d . . . . .
C6C C 0.85500(14) 0.28535(8) -0.06439(7) 0.0292(4) Uani 1 1 d . . . . .
C7C C 0.86349(14) 0.30752(9) -0.11000(7) 0.0315(5) Uani 1 1 d . . . . .
H7C H 0.850457 0.343384 -0.117833 0.038 Uiso 1 1 calc R U . . .
C8C C 0.89059(14) 0.27857(9) -0.14452(8) 0.0329(5) Uani 1 1 d . . . . .
H8C H 0.895770 0.294862 -0.175310 0.040 Uiso 1 1 calc R U . . .
C9C C 0.90981(15) 0.22662(9) -0.13423(8) 0.0343(5) Uani 1 1 d . . . . .
C10C C 0.93353(17) 0.19657(9) -0.17168(8) 0.0396(6) Uani 1 1 d . . . . .
C11C C 0.9478(2) 0.11791(10) -0.11404(9) 0.0482(7) Uani 1 1 d . . . . .
C12C C 0.92414(18) 0.14881(9) -0.07752(9) 0.0428(6) Uani 1 1 d . . . . .
C13C C 0.9190(2) 0.12517(10) -0.03238(9) 0.0494(7) Uani 1 1 d . . . . .
H13C H 0.933222 0.089235 -0.025145 0.059 Uiso 1 1 calc R U . . .
C14C C 0.89325(18) 0.15354(9) 0.00261(8) 0.0421(6) Uani 1 1 d . . . . .
H14C H 0.891799 0.136438 0.033503 0.051 Uiso 1 1 calc R U . . .
C15C C 0.86967(15) 0.20614(9) -0.00654(8) 0.0334(5) Uani 1 1 d . . . . .
C16C C 0.83426(14) 0.23648(8) 0.02914(7) 0.0309(5) Uani 1 1 d . . . . .
C17C C 0.81928(15) 0.21451(9) 0.07377(7) 0.0333(5) Uani 1 1 d . . . . .
H17C H 0.833950 0.178616 0.081936 0.040 Uiso 1 1 calc R U . . .
C18C C 0.78329(15) 0.24382(9) 0.10677(7) 0.0324(5) Uani 1 1 d . . . . .
H18C H 0.772776 0.227656 0.136741 0.039 Uiso 1 1 calc R U . . .
C19C C 0.76279(14) 0.29586(8) 0.09654(7) 0.0292(4) Uani 1 1 d . . . . .
C20C C 0.72391(14) 0.32629(8) 0.13183(7) 0.0295(5) Uani 1 1 d . . . . .
C21C C 0.77721(13) 0.32000(8) 0.05161(7) 0.0278(4) Uani 1 1 d . . . . .
C22C C 0.81152(13) 0.29049(8) 0.01726(7) 0.0282(4) Uani 1 1 d . . . . .
C23C C 0.87719(14) 0.23141(8) -0.05272(7) 0.0313(5) Uani 1 1 d . . . . .
C24C C 0.90477(16) 0.20219(9) -0.08798(8) 0.0351(5) Uani 1 1 d . . . . .
C25C C 0.67865(14) 0.40821(8) 0.15653(7) 0.0286(4) Uani 1 1 d . . . . .
C26C C 0.73691(14) 0.40887(8) 0.18911(7) 0.0298(5) Uani 1 1 d . . . . .
C27C C 0.70809(15) 0.43324(9) 0.22640(7) 0.0329(5) Uani 1 1 d . . . . .
H27C H 0.746628 0.434440 0.248719 0.039 Uiso 1 1 calc R U . . .
C28C C 0.62348(15) 0.45578(9) 0.23121(7) 0.0342(5) Uani 1 1 d . . . . .
H28C H 0.604452 0.471954 0.256932 0.041 Uiso 1 1 calc R U . . .
C29C C 0.56676(15) 0.45473(8) 0.19855(7) 0.0324(5) Uani 1 1 d . . . . .
H29C H 0.509063 0.470378 0.201977 0.039 Uiso 1 1 calc R U . . .
C30C C 0.59374(14) 0.43087(8) 0.16065(7) 0.0296(5) Uani 1 1 d . . . . .
C31C C 0.82772(14) 0.38222(9) 0.18735(7) 0.0302(5) Uani 1 1 d . . . . .
C32C C 0.88232(15) 0.40178(9) 0.15806(8) 0.0358(5) Uani 1 1 d . . . . .
H32C H 0.861125 0.431533 0.135644 0.043 Uiso 1 1 calc R U . . .
C33C C 0.96760(15) 0.37815(10) 0.16131(8) 0.0379(5) Uani 1 1 d . . . . .
H33C H 1.003827 0.392164 0.141077 0.046 Uiso 1 1 calc R U . . .
C34C C 1.00108(15) 0.33432(9) 0.19365(8) 0.0353(5) Uani 1 1 d . . . . .
C35C C 0.94619(15) 0.31395(9) 0.22166(8) 0.0366(5) Uani 1 1 d . . . . .
H35C H 0.967237 0.283401 0.243156 0.044 Uiso 1 1 calc R U . . .
C36C C 0.86122(15) 0.33745(9) 0.21877(8) 0.0351(5) Uani 1 1 d . . . . .
H36C H 0.825032 0.322860 0.238515 0.042 Uiso 1 1 calc R U . . .
C37C C 1.09399(15) 0.30966(11) 0.20026(9) 0.0429(6) Uani 1 1 d . . . . .
H37C H 1.103051 0.273841 0.215252 0.052 Uiso 1 1 calc R U . . .
H37D H 1.115267 0.326634 0.221824 0.052 Uiso 1 1 calc R U . . .
C38C C 1.14565(16) 0.31085(11) 0.15649(10) 0.0480(6) Uani 1 1 d D . . . .
H38C H 1.113905 0.304913 0.131424 0.058 Uiso 0.659(6) 1 calc R U P D 1
H38D H 1.152142 0.345326 0.147358 0.058 Uiso 0.659(6) 1 calc R U P D 1
H38E H 1.144125 0.346089 0.142665 0.058 Uiso 0.341(6) 1 calc R U P D 2
H38F H 1.124473 0.295659 0.133374 0.058 Uiso 0.341(6) 1 calc R U P D 2
C39C C 1.2318(3) 0.2729(3) 0.1597(2) 0.0475(19) Uani 0.659(6) 1 d D U P D 1
H39C H 1.266567 0.281503 0.181681 0.057 Uiso 0.659(6) 1 calc R U P D 1
H39D H 1.226569 0.238692 0.172497 0.057 Uiso 0.659(6) 1 calc R U P D 1
C40C C 1.2761(3) 0.27121(19) 0.1138(2) 0.0602(16) Uani 0.659(6) 1 d D U P D 1
H40C H 1.238408 0.266939 0.090692 0.072 Uiso 0.659(6) 1 calc R U P D 1
H40D H 1.287927 0.304050 0.102954 0.072 Uiso 0.659(6) 1 calc R U P D 1
C41C C 1.3555(3) 0.22973(19) 0.11599(17) 0.0632(15) Uani 0.659(6) 1 d D U P D 1
H41C H 1.344995 0.197128 0.129623 0.076 Uiso 0.659(6) 1 calc R U P D 1
H41D H 1.395672 0.235853 0.136468 0.076 Uiso 0.659(6) 1 calc R U P D 1
C42C C 1.3932(4) 0.2260(3) 0.06904(18) 0.0733(17) Uani 0.659(6) 1 d D U P D 1
H42D H 1.352970 0.221064 0.048330 0.110 Uiso 0.659(6) 1 calc R U P D 1
H42E H 1.443606 0.197116 0.071838 0.110 Uiso 0.659(6) 1 calc R U P D 1
H42F H 1.407634 0.257230 0.056392 0.110 Uiso 0.659(6) 1 calc R U P D 1
C39G C 1.2339(4) 0.2797(5) 0.1723(4) 0.044(3) Uani 0.341(6) 1 d D U P D 2
H39E H 1.244364 0.288472 0.202197 0.053 Uiso 0.341(6) 1 calc R U P D 2
H39F H 1.234697 0.243617 0.178602 0.053 Uiso 0.341(6) 1 calc R U P D 2
C40G C 1.3071(5) 0.2837(4) 0.1418(3) 0.062(3) Uani 0.341(6) 1 d D U P D 2
H40E H 1.320238 0.315344 0.144377 0.074 Uiso 0.341(6) 1 calc R U P D 2
H40F H 1.356047 0.255009 0.153616 0.074 Uiso 0.341(6) 1 calc R U P D 2
C41G C 1.2945(9) 0.2835(5) 0.0919(4) 0.086(4) Uani 0.341(6) 1 d D U P D 2
H41E H 1.235352 0.299856 0.082811 0.104 Uiso 0.341(6) 1 calc R U P D 2
H41F H 1.328939 0.302468 0.072593 0.104 Uiso 0.341(6) 1 calc R U P D 2
C42G C 1.3195(11) 0.2300(5) 0.0853(5) 0.110(5) Uani 0.341(6) 1 d D U P D 2
H42G H 1.316832 0.228862 0.052276 0.165 Uiso 0.341(6) 1 calc R U P D 2
H42H H 1.281638 0.212395 0.102177 0.165 Uiso 0.341(6) 1 calc R U P D 2
H42I H 1.376555 0.213312 0.096967 0.165 Uiso 0.341(6) 1 calc R U P D 2
C43C C 0.52921(14) 0.42872(8) 0.12773(7) 0.0302(5) Uani 1 1 d . . . . .
C44C C 0.47373(14) 0.40089(9) 0.14367(8) 0.0340(5) Uani 1 1 d . . . . .
H44C H 0.478729 0.383098 0.174652 0.041 Uiso 1 1 calc R U . . .
C45C C 0.41162(15) 0.39872(10) 0.11523(8) 0.0363(5) Uani 1 1 d . . . . .
H45C H 0.375605 0.378758 0.126772 0.044 Uiso 1 1 calc R U . . .
C46C C 0.40077(14) 0.42544(10) 0.06968(8) 0.0363(5) Uani 1 1 d . . . . .
C47C C 0.45499(14) 0.45429(9) 0.05434(8) 0.0351(5) Uani 1 1 d . . . . .
H47C H 0.448298 0.473491 0.023876 0.042 Uiso 1 1 calc R U . . .
C48C C 0.51877(14) 0.45561(9) 0.08265(7) 0.0331(5) Uani 1 1 d . . . . .
H48C H 0.555491 0.475072 0.071063 0.040 Uiso 1 1 calc R U . . .
C49C C 0.33488(16) 0.42138(12) 0.03803(9) 0.0458(6) Uani 1 1 d . . . . .
H49C H 0.332083 0.446499 0.009273 0.055 Uiso 1 1 calc R U . . .
H49D H 0.352713 0.387300 0.029508 0.055 Uiso 1 1 calc R U . . .
C50C C 0.24847(15) 0.42966(10) 0.05769(9) 0.0406(6) Uani 1 1 d . . . . .
H50E H 0.251949 0.406445 0.087730 0.049 Uiso 1 1 calc R U . . .
H50F H 0.228718 0.464755 0.063809 0.049 Uiso 1 1 calc R U . . .
C51C C 0.18463(16) 0.42156(12) 0.02751(9) 0.0486(7) Uani 1 1 d . . . . .
H51E H 0.181116 0.445007 -0.002397 0.058 Uiso 1 1 calc R U . . .
H51F H 0.205085 0.386611 0.021077 0.058 Uiso 1 1 calc R U . . .
C52C C 0.09858(16) 0.42892(12) 0.04623(9) 0.0492(7) Uani 1 1 d . . . . .
H52E H 0.078086 0.463756 0.052931 0.059 Uiso 1 1 calc R U . . .
H52F H 0.101749 0.405171 0.075922 0.059 Uiso 1 1 calc R U . . .
C53C C 0.03600(19) 0.42120(16) 0.01542(11) 0.0674(9) Uani 1 1 d . . . . .
H53E H 0.032890 0.445289 -0.014064 0.081 Uiso 1 1 calc R U . . .
H53F H 0.057653 0.386614 0.008256 0.081 Uiso 1 1 calc R U . . .
C54C C -0.04977(19) 0.42719(15) 0.03245(11) 0.0648(9) Uani 1 1 d . . . . .
H54G H -0.086407 0.427809 0.007037 0.097 Uiso 1 1 calc R U . . .
H54H H -0.069566 0.459017 0.044322 0.097 Uiso 1 1 calc R U . . .
H54I H -0.050214 0.398718 0.057274 0.097 Uiso 1 1 calc R U . . .
C55C C 0.97581(19) 0.11377(9) -0.19556(9) 0.0457(6) Uani 1 1 d . . . . .
C56C C 0.9139(2) 0.10719(10) -0.22154(9) 0.0484(7) Uani 1 1 d . . . . .
C57C C 0.9387(2) 0.07765(11) -0.25623(10) 0.0568(8) Uani 1 1 d . . . . .
H57C H 0.897904 0.072961 -0.275193 0.068 Uiso 1 1 calc R U . . .
C58C C 1.0222(2) 0.05542(11) -0.26277(10) 0.0564(8) Uani 1 1 d . . . . .
H58C H 1.038290 0.035571 -0.286351 0.068 Uiso 1 1 calc R U . . .
C59C C 1.0824(2) 0.06146(10) -0.23589(9) 0.0535(8) Uani 1 1 d . . . . .
H59C H 1.139462 0.045437 -0.240808 0.064 Uiso 1 1 calc R U . . .
C60C C 1.0604(2) 0.09130(10) -0.20097(9) 0.0477(7) Uani 1 1 d . . . . .
C61C C 1.12597(19) 0.09489(10) -0.17069(10) 0.0486(7) Uani 1 1 d . . . . .
C62C C 1.1319(2) 0.14076(11) -0.16077(10) 0.0528(7) Uani 1 1 d . . . . .
H62C H 1.094294 0.171672 -0.175423 0.063 Uiso 1 1 calc R U . . .
C63C C 1.1912(2) 0.14195(11) -0.13007(11) 0.0586(8) Uani 1 1 d . . . . .
H63C H 1.194020 0.173813 -0.124517 0.070 Uiso 1 1 calc R U . . .
C64C C 1.2472(2) 0.09790(13) -0.10699(12) 0.0622(8) Uani 1 1 d . . . . .
C65C C 1.2439(2) 0.05207(12) -0.11829(12) 0.0634(8) Uani 1 1 d . . . . .
H65C H 1.282990 0.021340 -0.104496 0.076 Uiso 1 1 calc R U . . .
C66C C 1.1847(2) 0.05071(11) -0.14924(11) 0.0570(8) Uani 1 1 d . . . . .
H66C H 1.183859 0.018968 -0.156073 0.068 Uiso 1 1 calc R U . . .
C67C C 1.3098(2) 0.09871(14) -0.07185(13) 0.0707(9) Uani 1 1 d . . . . .
H67E H 1.299315 0.079143 -0.041797 0.085 Uiso 1 1 calc R U . . .
H67F H 1.301071 0.134160 -0.067751 0.085 Uiso 1 1 calc R U . . .
C68C C 1.4001(2) 0.07703(15) -0.08473(13) 0.0701(9) Uani 1 1 d . . . . .
H68E H 1.410611 0.096177 -0.114986 0.084 Uiso 1 1 calc R U . . .
H68F H 1.409405 0.041320 -0.088156 0.084 Uiso 1 1 calc R U . . .
C69C C 1.4620(2) 0.07922(15) -0.04895(14) 0.0752(10) Uani 1 1 d D . . . .
H69E H 1.462715 0.053767 -0.020688 0.090 Uiso 0.479(7) 1 calc R U P E 1
H69F H 1.447486 0.113275 -0.040421 0.090 Uiso 0.479(7) 1 calc R U P E 1
H69G H 1.446035 0.063254 -0.018495 0.090 Uiso 0.521(7) 1 calc R U P E 2
H69H H 1.453588 0.115421 -0.047639 0.090 Uiso 0.521(7) 1 calc R U P E 2
C70C C 1.5465(4) 0.0675(4) -0.0726(3) 0.052(2) Uani 0.479(7) 1 d D U P E 1
H70E H 1.561001 0.032968 -0.080037 0.062 Uiso 0.479(7) 1 calc R U P E 1
H70F H 1.543753 0.091918 -0.101859 0.062 Uiso 0.479(7) 1 calc R U P E 1
C71C C 1.6129(5) 0.0713(3) -0.0405(2) 0.056(2) Uani 0.479(7) 1 d D U P E 1
H71E H 1.598416 0.106137 -0.033785 0.067 Uiso 0.479(7) 1 calc R U P E 1
H71F H 1.667157 0.064740 -0.056282 0.067 Uiso 0.479(7) 1 calc R U P E 1
C72C C 1.6214(5) 0.0335(3) 0.0052(3) 0.057(2) Uani 0.479(7) 1 d D U P E 1
H72G H 1.631520 -0.000791 -0.001297 0.086 Uiso 0.479(7) 1 calc R U P E 1
H72H H 1.569966 0.042369 0.022711 0.086 Uiso 0.479(7) 1 calc R U P E 1
H72I H 1.668206 0.034957 0.023386 0.086 Uiso 0.479(7) 1 calc R U P E 1
C70G C 1.5562(4) 0.0552(4) -0.0540(3) 0.071(2) Uani 0.521(7) 1 d D U P E 2
H70G H 1.564776 0.019392 -0.056773 0.085 Uiso 0.521(7) 1 calc R U P E 2
H70H H 1.573185 0.072401 -0.083656 0.085 Uiso 0.521(7) 1 calc R U P E 2
C71G C 1.6159(4) 0.0560(4) -0.0165(4) 0.078(3) Uani 0.521(7) 1 d D U P E 2
H71G H 1.605627 0.034404 0.012436 0.093 Uiso 0.521(7) 1 calc R U P E 2
H71H H 1.603465 0.091081 -0.010495 0.093 Uiso 0.521(7) 1 calc R U P E 2
C72G C 1.7080(4) 0.0376(3) -0.0285(3) 0.089(3) Uani 0.521(7) 1 d D U P E 2
H72J H 1.718611 0.058263 -0.057474 0.133 Uiso 0.521(7) 1 calc R U P E 2
H72K H 1.722050 0.002057 -0.032109 0.133 Uiso 0.521(7) 1 calc R U P E 2
H72L H 1.742379 0.040803 -0.003627 0.133 Uiso 0.521(7) 1 calc R U P E 2
C73C C 0.8238(2) 0.12693(10) -0.21153(9) 0.0496(7) Uani 1 1 d . . . . .
C74C C 0.7885(2) 0.09977(12) -0.17624(12) 0.0661(9) Uani 1 1 d . . . . .
H74C H 0.823072 0.070307 -0.157557 0.079 Uiso 1 1 calc R U . . .
C75C C 0.7043(2) 0.11471(13) -0.16782(12) 0.0670(9) Uani 1 1 d . . . . .
H75C H 0.682150 0.095817 -0.143024 0.080 Uiso 1 1 calc R U . . .
C76C C 0.6507(2) 0.15737(11) -0.19524(10) 0.0543(7) Uani 1 1 d . . . . .
C77C C 0.6870(2) 0.18472(12) -0.22894(11) 0.0622(8) Uani 1 1 d . . . . .
H77C H 0.652772 0.214629 -0.247241 0.075 Uiso 1 1 calc R U . . .
C78C C 0.7713(2) 0.17023(12) -0.23712(10) 0.0629(9) Uani 1 1 d . . . . .
H78C H 0.793809 0.190339 -0.260743 0.075 Uiso 1 1 calc R U . . .
C79C C 0.5589(2) 0.17218(12) -0.18591(11) 0.0594(8) Uani 1 1 d . . . . .
H79C H 0.539623 0.141402 -0.180725 0.071 Uiso 1 1 calc R U . . .
H79D H 0.529042 0.195127 -0.213543 0.071 Uiso 1 1 calc R U . . .
C80C C 0.5367(2) 0.19813(12) -0.14471(11) 0.0582(8) Uani 1 1 d . . . . .
H80C H 0.550795 0.230679 -0.151368 0.070 Uiso 1 1 calc R U . . .
H80D H 0.571406 0.176737 -0.117918 0.070 Uiso 1 1 calc R U . . .
C81C C 0.4460(2) 0.20853(12) -0.13159(13) 0.0651(9) Uani 1 1 d . . . . .
H81C H 0.430777 0.176401 -0.127496 0.078 Uiso 1 1 calc R U . . .
H81D H 0.411641 0.232206 -0.157450 0.078 Uiso 1 1 calc R U . . .
C82C C 0.4247(2) 0.23095(13) -0.08762(13) 0.0662(9) Uani 1 1 d . . . . .
H82C H 0.365926 0.233008 -0.080001 0.079 Uiso 1 1 calc R U . . .
H82D H 0.459898 0.207580 -0.061901 0.079 Uiso 1 1 calc R U . . .
C83C C 0.4365(2) 0.28303(12) -0.09065(13) 0.0681(9) Uani 1 1 d . . . . .
H83C H 0.496229 0.280623 -0.095425 0.082 Uiso 1 1 calc R U . . .
H83D H 0.404951 0.305940 -0.117810 0.082 Uiso 1 1 calc R U . . .
C84C C 0.4081(2) 0.30553(15) -0.04794(15) 0.0811(11) Uani 1 1 d . . . . .
H84D H 0.419580 0.338341 -0.051005 0.122 Uiso 1 1 calc R U . . .
H84E H 0.438016 0.282581 -0.020797 0.122 Uiso 1 1 calc R U . . .
H84F H 0.348099 0.310291 -0.044253 0.122 Uiso 1 1 calc R U . . .
N1D N 0.39160(14) 0.86872(7) -0.17016(6) 0.0365(4) Uani 1 1 d . . . . .
N2D N 0.35551(11) 0.62047(7) 0.17677(6) 0.0293(4) Uani 1 1 d . . . . .
O1D O 0.30146(12) 0.93605(6) -0.14481(6) 0.0436(4) Uani 1 1 d . . . . .
O2D O 0.28430(10) 0.69040(6) 0.20585(5) 0.0363(4) Uani 1 1 d . . . . .
O3D O 0.43116(10) 0.55110(6) 0.14828(5) 0.0345(4) Uani 1 1 d . . . . .
O4D O 0.47191(12) 0.80002(6) -0.19798(5) 0.0419(4) Uani 1 1 d . . . . .
C1D C 0.34014(17) 0.89140(9) -0.13681(8) 0.0371(5) Uani 1 1 d . . . . .
C2D C 0.33899(16) 0.85873(9) -0.09139(8) 0.0350(5) Uani 1 1 d . . . . .
C3D C 0.29844(17) 0.88020(9) -0.05540(8) 0.0383(5) Uani 1 1 d . . . . .
H3D H 0.270793 0.915514 -0.060138 0.046 Uiso 1 1 calc R U . . .
C4D C 0.29760(16) 0.85051(9) -0.01198(8) 0.0373(5) Uani 1 1 d . . . . .
H4D H 0.270982 0.866234 0.012782 0.045 Uiso 1 1 calc R U . . .
C5D C 0.33476(15) 0.79847(9) -0.00405(7) 0.0320(5) Uani 1 1 d . . . . .
C6D C 0.33299(14) 0.76668(9) 0.04154(7) 0.0310(5) Uani 1 1 d . . . . .
C7D C 0.30141(15) 0.78713(9) 0.08025(7) 0.0330(5) Uani 1 1 d . . . . .
H7D H 0.281986 0.822935 0.077599 0.040 Uiso 1 1 calc R U . . .
C8D C 0.29724(15) 0.75664(9) 0.12316(7) 0.0326(5) Uani 1 1 d . . . . .
H8D H 0.274395 0.771798 0.148915 0.039 Uiso 1 1 calc R U . . .
C9D C 0.32627(14) 0.70473(9) 0.12796(7) 0.0296(5) Uani 1 1 d . . . . .
C10D C 0.31913(14) 0.67307(8) 0.17324(7) 0.0298(5) Uani 1 1 d . . . . .
C11D C 0.39650(13) 0.59647(9) 0.14118(7) 0.0296(5) Uani 1 1 d . . . . .
C12D C 0.39467(13) 0.62892(8) 0.09537(7) 0.0281(4) Uani 1 1 d . . . . .
C13D C 0.42697(14) 0.60671(8) 0.05794(7) 0.0300(5) Uani 1 1 d . . . . .
H13D H 0.448010 0.570869 0.061625 0.036 Uiso 1 1 calc R U . . .
C14D C 0.42890(14) 0.63673(9) 0.01456(7) 0.0317(5) Uani 1 1 d . . . . .
H14D H 0.450507 0.620797 -0.010967 0.038 Uiso 1 1 calc R U . . .
C15D C 0.39999(14) 0.68923(8) 0.00797(7) 0.0292(4) Uani 1 1 d . . . . .
C16D C 0.40656(14) 0.72140(8) -0.03700(7) 0.0307(5) Uani 1 1 d . . . . .
C17D C 0.44314(15) 0.70107(9) -0.07510(8) 0.0342(5) Uani 1 1 d . . . . .
H17D H 0.463292 0.665306 -0.072567 0.041 Uiso 1 1 calc R U . . .
C18D C 0.45094(16) 0.73199(9) -0.11698(8) 0.0359(5) Uani 1 1 d . . . . .
H18D H 0.478286 0.717085 -0.142002 0.043 Uiso 1 1 calc R U . . .
C19D C 0.41943(15) 0.78379(9) -0.12234(7) 0.0337(5) Uani 1 1 d . . . . .
C20D C 0.43088(16) 0.81648(9) -0.16655(8) 0.0361(5) Uani 1 1 d . . . . .
C21D C 0.37794(15) 0.80601(9) -0.08513(7) 0.0324(5) Uani 1 1 d . . . . .
C22D C 0.37366(15) 0.77495(8) -0.04154(7) 0.0313(5) Uani 1 1 d . . . . .
C23D C 0.36474(14) 0.71299(8) 0.04600(7) 0.0286(4) Uani 1 1 d . . . . .
C24D C 0.36152(13) 0.68207(8) 0.08992(7) 0.0282(4) Uani 1 1 d . . . . .
C25D C 0.39750(17) 0.90156(9) -0.21401(8) 0.0379(6) Uani 1 1 d . . . . .
C26D C 0.46126(17) 0.92486(9) -0.22022(8) 0.0389(6) Uani 1 1 d . . . . .
C27D C 0.46439(17) 0.95542(9) -0.26355(8) 0.0407(6) Uani 1 1 d . . . . .
H27D H 0.507270 0.971627 -0.269278 0.049 Uiso 1 1 calc R U . . .
C28D C 0.40613(18) 0.96218(9) -0.29781(8) 0.0423(6) Uani 1 1 d . . . . .
H28D H 0.409638 0.982694 -0.326896 0.051 Uiso 1 1 calc R U . . .
C29D C 0.34262(17) 0.93933(9) -0.29018(8) 0.0412(6) Uani 1 1 d . . . . .
H29D H 0.302081 0.944929 -0.313761 0.049 Uiso 1 1 calc R U . . .
C30D C 0.33784(17) 0.90803(9) -0.24790(8) 0.0382(5) Uani 1 1 d . . . . .
C31D C 0.52480(18) 0.91859(9) -0.18420(8) 0.0425(6) Uani 1 1 d . . . . .
C32D C 0.5033(2) 0.93000(10) -0.14008(9) 0.0493(7) Uani 1 1 d . . . . .
H32D H 0.446220 0.941264 -0.132397 0.059 Uiso 1 1 calc R U . . .
C33D C 0.5636(2) 0.92513(11) -0.10777(9) 0.0550(8) Uani 1 1 d . . . . .
H33D H 0.547048 0.932910 -0.078095 0.066 Uiso 1 1 calc R U . . .
C34D C 0.6471(2) 0.90933(11) -0.11719(9) 0.0545(8) Uani 1 1 d . . . . .
C35D C 0.6691(2) 0.89829(11) -0.16145(10) 0.0537(7) Uani 1 1 d . . . . .
H35D H 0.726309 0.887359 -0.169010 0.064 Uiso 1 1 calc R U . . .
C36D C 0.60898(19) 0.90305(10) -0.19426(9) 0.0459(6) Uani 1 1 d . . . . .
H36D H 0.625472 0.895595 -0.224043 0.055 Uiso 1 1 calc R U . . .
C37D C 0.7138(3) 0.90409(13) -0.08167(11) 0.0688(9) Uani 1 1 d D . . . .
H37I H 0.690121 0.902121 -0.050274 0.083 Uiso 0.506(4) 1 calc R U P F 1
H37J H 0.759765 0.872765 -0.082420 0.083 Uiso 0.506(4) 1 calc R U P F 1
H37K H 0.740151 0.867437 -0.070885 0.083 Uiso 0.494(4) 1 calc R U P F 2
H37L H 0.685597 0.918057 -0.054778 0.083 Uiso 0.494(4) 1 calc R U P F 2
C38D C 0.7455(5) 0.9492(2) -0.0931(2) 0.0589(19) Uani 0.506(4) 1 d D . P F 1
H38K H 0.699327 0.980778 -0.094257 0.071 Uiso 0.506(4) 1 calc R U P F 1
H38L H 0.773193 0.949972 -0.123461 0.071 Uiso 0.506(4) 1 calc R U P F 1
C39D C 0.8075(4) 0.9438(2) -0.05471(19) 0.0515(15) Uani 0.506(4) 1 d D . P F 1
H39K H 0.777758 0.946039 -0.025108 0.062 Uiso 0.506(4) 1 calc R U P F 1
H39L H 0.849056 0.910042 -0.051449 0.062 Uiso 0.506(4) 1 calc R U P F 1
C40D C 0.8520(4) 0.9847(2) -0.0647(2) 0.0569(16) Uani 0.506(4) 1 d D . P F 1
H40K H 0.810440 1.018398 -0.067592 0.068 Uiso 0.506(4) 1 calc R U P F 1
H40L H 0.881098 0.982687 -0.094491 0.068 Uiso 0.506(4) 1 calc R U P F 1
C41D C 0.9151(3) 0.9792(2) -0.02655(17) 0.0529(15) Uani 0.506(4) 1 d D . P F 1
H41K H 0.953079 0.944220 -0.022117 0.063 Uiso 0.506(4) 1 calc R U P F 1
H41L H 0.949080 1.002546 -0.037339 0.063 Uiso 0.506(4) 1 calc R U P F 1
C42D C 0.8792(4) 0.9895(3) 0.0201(2) 0.074(2) Uani 0.506(4) 1 d D . P F 1
H42P H 0.836065 1.022178 0.015900 0.111 Uiso 0.506(4) 1 calc R U P F 1
H42Q H 0.923648 0.990390 0.040381 0.111 Uiso 0.506(4) 1 calc R U P F 1
H42R H 0.854770 0.962544 0.034232 0.111 Uiso 0.506(4) 1 calc R U P F 1
C38H C 0.7856(4) 0.9295(3) -0.0961(3) 0.069(2) Uani 0.494(4) 1 d D . P F 2
H38M H 0.811527 0.917066 -0.124113 0.082 Uiso 0.494(4) 1 calc R U P F 2
H38N H 0.759291 0.966453 -0.105245 0.082 Uiso 0.494(4) 1 calc R U P F 2
C39H C 0.8567(4) 0.9222(3) -0.0611(2) 0.0602(17) Uani 0.494(4) 1 d D . P F 2
H39M H 0.830814 0.931203 -0.031854 0.072 Uiso 0.494(4) 1 calc R U P F 2
H39N H 0.887315 0.885702 -0.054630 0.072 Uiso 0.494(4) 1 calc R U P F 2
C40H C 0.9205(4) 0.9517(2) -0.0742(2) 0.0621(18) Uani 0.494(4) 1 d D . P F 2
H40M H 0.890358 0.987938 -0.084244 0.074 Uiso 0.494(4) 1 calc R U P F 2
H40N H 0.953933 0.948896 -0.046286 0.074 Uiso 0.494(4) 1 calc R U P F 2
C41H C 0.9788(5) 0.9340(3) -0.1119(3) 0.077(2) Uani 0.494(4) 1 d D . P F 2
H41M H 0.947726 0.945090 -0.141768 0.093 Uiso 0.494(4) 1 calc R U P F 2
H41N H 0.997513 0.896455 -0.105902 0.093 Uiso 0.494(4) 1 calc R U P F 2
C42H C 1.0554(8) 0.9535(7) -0.1165(6) 0.067(4) Uani 0.494(4) 1 d D . P F 2
H42S H 1.043525 0.985318 -0.138805 0.101 Uiso 0.494(4) 1 calc R U P F 2
H42T H 1.102466 0.928290 -0.127159 0.101 Uiso 0.494(4) 1 calc R U P F 2
H42U H 1.069444 0.959396 -0.086320 0.101 Uiso 0.494(4) 1 calc R U P F 2
C43D C 0.27041(16) 0.88320(9) -0.23903(8) 0.0377(5) Uani 1 1 d . . . . .
C44D C 0.28221(17) 0.83318(9) -0.24420(8) 0.0401(6) Uani 1 1 d . . . . .
H44D H 0.334246 0.814450 -0.254521 0.048 Uiso 1 1 calc R U . . .
C45D C 0.21866(17) 0.81045(9) -0.23442(8) 0.0396(6) Uani 1 1 d . . . . .
H45D H 0.227940 0.776297 -0.238188 0.048 Uiso 1 1 calc R U . . .
C46D C 0.14145(17) 0.83668(10) -0.21919(8) 0.0411(6) Uani 1 1 d . . . . .
C47D C 0.13040(17) 0.88661(10) -0.21376(9) 0.0449(6) Uani 1 1 d . . . . .
H47D H 0.078517 0.905289 -0.203233 0.054 Uiso 1 1 calc R U . . .
C48D C 0.19344(17) 0.90939(10) -0.22339(8) 0.0414(6) Uani 1 1 d . . . . .
H48D H 0.184285 0.943430 -0.219316 0.050 Uiso 1 1 calc R U . . .
C49D C 0.07238(18) 0.81163(12) -0.20994(10) 0.0512(7) Uani 1 1 d . . . . .
H49G H 0.097566 0.774423 -0.204505 0.061 Uiso 1 1 calc R U . . .
H49H H 0.036625 0.820797 -0.238033 0.061 Uiso 1 1 calc R U . . .
C50D C 0.01750(18) 0.82532(12) -0.16915(10) 0.0520(7) Uani 1 1 d . . . . .
H50I H 0.053033 0.817810 -0.141145 0.062 Uiso 1 1 calc R U . . .
H50J H -0.010955 0.862173 -0.175226 0.062 Uiso 1 1 calc R U . . .
C51D C -0.04713(19) 0.79685(14) -0.16011(10) 0.0574(8) Uani 1 1 d . . . . .
H51I H -0.018676 0.760086 -0.156599 0.069 Uiso 1 1 calc R U . . .
H51J H -0.084922 0.806370 -0.187390 0.069 Uiso 1 1 calc R U . . .
C52D C -0.0989(2) 0.80662(18) -0.11753(11) 0.0802(12) Uani 1 1 d . . . . .
H52I H -0.125084 0.843632 -0.120873 0.096 Uiso 1 1 calc R U . . .
H52J H -0.144485 0.790636 -0.117362 0.096 Uiso 1 1 calc R U . . .
C53D C -0.0554(3) 0.7885(2) -0.07101(13) 0.1001(17) Uani 1 1 d . . . . .
H53I H -0.095232 0.800708 -0.047076 0.120 Uiso 1 1 calc R U . . .
H53J H -0.009287 0.803995 -0.070856 0.120 Uiso 1 1 calc R U . . .
C54D C -0.0203(3) 0.7316(2) -0.05794(16) 0.1050(17) Uani 1 1 d . . . . .
H54M H 0.020301 0.719064 -0.080980 0.157 Uiso 1 1 calc R U . . .
H54N H -0.065597 0.715811 -0.056866 0.157 Uiso 1 1 calc R U . . .
H54O H 0.007101 0.723088 -0.027496 0.157 Uiso 1 1 calc R U . . .
C55D C 0.35630(14) 0.58931(8) 0.22217(7) 0.0307(5) Uani 1 1 d . . . . .
C56D C 0.29616(14) 0.56383(8) 0.23281(7) 0.0305(5) Uani 1 1 d . . . . .
C57D C 0.29690(15) 0.53581(9) 0.27758(8) 0.0348(5) Uani 1 1 d . . . . .
H57D H 0.256009 0.518442 0.285871 0.042 Uiso 1 1 calc R U . . .
C58D C 0.35705(16) 0.53329(9) 0.30984(8) 0.0381(5) Uani 1 1 d . . . . .
H58D H 0.357915 0.513544 0.339817 0.046 Uiso 1 1 calc R U . . .
C59D C 0.41562(16) 0.55938(9) 0.29855(8) 0.0367(5) Uani 1 1 d . . . . .
H59D H 0.455989 0.557758 0.321020 0.044 Uiso 1 1 calc R U . . .
C60D C 0.41622(15) 0.58823(9) 0.25432(7) 0.0330(5) Uani 1 1 d . . . . .
C61D C 0.47894(15) 0.61701(9) 0.24358(7) 0.0326(5) Uani 1 1 d . . . . .
C62D C 0.46750(16) 0.66323(9) 0.25830(8) 0.0393(5) Uani 1 1 d . . . . .
H62D H 0.416819 0.678056 0.272518 0.047 Uiso 1 1 calc R U . . .
C63D C 0.52886(17) 0.68755(9) 0.25243(9) 0.0413(6) Uani 1 1 d . . . . .
H63D H 0.519359 0.719060 0.262513 0.050 Uiso 1 1 calc R U . . .
C64D C 0.60464(16) 0.66706(9) 0.23203(8) 0.0374(5) Uani 1 1 d . . . . .
C65D C 0.61453(16) 0.62185(9) 0.21604(8) 0.0368(5) Uani 1 1 d . . . . .
H65D H 0.664513 0.607566 0.200958 0.044 Uiso 1 1 calc R U . . .
C66D C 0.55278(15) 0.59719(9) 0.22168(7) 0.0341(5) Uani 1 1 d . . . . .
H66D H 0.561197 0.566418 0.210422 0.041 Uiso 1 1 calc R U . . .
C67D C 0.67362(19) 0.69181(11) 0.23086(9) 0.0469(6) Uani 1 1 d . . . . .
H67I H 0.703277 0.680226 0.261110 0.056 Uiso 1 1 calc R U . . .
H67J H 0.648021 0.728868 0.227502 0.056 Uiso 1 1 calc R U . . .
C68D C 0.73773(16) 0.68216(10) 0.19312(10) 0.0461(6) Uani 1 1 d . . . . .
H68I H 0.708725 0.687528 0.163126 0.055 Uiso 1 1 calc R U . . .
H68J H 0.772622 0.646471 0.199894 0.055 Uiso 1 1 calc R U . . .
C69D C 0.79326(18) 0.71712(11) 0.18953(11) 0.0548(7) Uani 1 1 d . . . . .
H69K H 0.757488 0.752570 0.182230 0.066 Uiso 1 1 calc R U . . .
H69L H 0.819416 0.712560 0.220230 0.066 Uiso 1 1 calc R U . . .
C70D C 0.86181(19) 0.70982(12) 0.15397(15) 0.0687(10) Uani 1 1 d . . . . .
H70K H 0.894776 0.733606 0.155842 0.082 Uiso 1 1 calc R U . . .
H70L H 0.899537 0.674965 0.161987 0.082 Uiso 1 1 calc R U . . .
C71D C 0.8312(2) 0.71801(14) 0.10514(15) 0.0737(11) Uani 1 1 d . . . . .
H71K H 0.785321 0.749980 0.098934 0.088 Uiso 1 1 calc R U . . .
H71L H 0.808326 0.689987 0.101551 0.088 Uiso 1 1 calc R U . . .
C72D C 0.8997(3) 0.72068(19) 0.0692(2) 0.118(2) Uani 1 1 d . . . . .
H72P H 0.876516 0.725462 0.038106 0.177 Uiso 1 1 calc R U . . .
H72Q H 0.945219 0.689057 0.075028 0.177 Uiso 1 1 calc R U . . .
H72R H 0.921099 0.749211 0.071724 0.177 Uiso 1 1 calc R U . . .
C73D C 0.22855(14) 0.56629(8) 0.20007(7) 0.0306(5) Uani 1 1 d . . . . .
C74D C 0.24382(15) 0.54362(8) 0.16090(7) 0.0325(5) Uani 1 1 d . . . . .
H74D H 0.299372 0.527754 0.152954 0.039 Uiso 1 1 calc R U . . .
C75D C 0.17770(15) 0.54430(8) 0.13355(7) 0.0327(5) Uani 1 1 d . . . . .
H75D H 0.189060 0.528472 0.107126 0.039 Uiso 1 1 calc R U . . .
C76D C 0.09540(15) 0.56738(9) 0.14353(7) 0.0331(5) Uani 1 1 d . . . . .
C77D C 0.08081(15) 0.59040(9) 0.18250(8) 0.0335(5) Uani 1 1 d . . . . .
H77D H 0.025336 0.607071 0.189945 0.040 Uiso 1 1 calc R U . . .
C78D C 0.14640(15) 0.58926(9) 0.21055(7) 0.0329(5) Uani 1 1 d . . . . .
H78D H 0.134947 0.604421 0.237361 0.040 Uiso 1 1 calc R U . . .
C79D C 0.02486(16) 0.56810(10) 0.11259(8) 0.0390(5) Uani 1 1 d . . . . .
H79G H 0.045465 0.541052 0.093942 0.047 Uiso 1 1 calc R U . . .
H79H H 0.009520 0.600905 0.090904 0.047 Uiso 1 1 calc R U . . .
C80D C -0.05357(15) 0.56085(10) 0.13730(8) 0.0384(5) Uani 1 1 d . . . . .
H80G H -0.038755 0.528293 0.159351 0.046 Uiso 1 1 calc R U . . .
H80H H -0.075660 0.588355 0.155303 0.046 Uiso 1 1 calc R U . . .
C81D C -0.12126(15) 0.56088(10) 0.10434(8) 0.0381(5) Uani 1 1 d . . . . .
H81G H -0.100193 0.531818 0.088047 0.046 Uiso 1 1 calc R U . . .
H81H H -0.132519 0.592255 0.080802 0.046 Uiso 1 1 calc R U . . .
C82D C -0.20295(15) 0.55764(10) 0.12738(8) 0.0385(5) Uani 1 1 d . . . . .
H82G H -0.192133 0.526484 0.151168 0.046 Uiso 1 1 calc R U . . .
H82H H -0.225125 0.587044 0.143139 0.046 Uiso 1 1 calc R U . . .
C83D C -0.26773(15) 0.55697(10) 0.09317(8) 0.0394(5) Uani 1 1 d . . . . .
H83G H -0.245655 0.527121 0.077998 0.047 Uiso 1 1 calc R U . . .
H83H H -0.276937 0.587666 0.068928 0.047 Uiso 1 1 calc R U . . .
C84D C -0.35126(16) 0.55511(10) 0.11471(9) 0.0425(6) Uani 1 1 d . . . . .
H84J H -0.387950 0.551356 0.091279 0.064 Uiso 1 1 calc R U . . .
H84K H -0.377070 0.586564 0.126396 0.064 Uiso 1 1 calc R U . . .
H84L H -0.342403 0.526215 0.140279 0.064 Uiso 1 1 calc R U . . .
O1M O 0.9905(6) 0.0200(2) 0.1513(3) 0.083(3) Uani 0.336(6) 1 d D . P G 3
H1M H 1.010559 -0.009398 0.145623 0.124 Uiso 0.336(6) 1 calc R U P G 3
C1M C 0.9277(13) 0.0487(7) 0.1172(7) 0.066(5) Uani 0.336(6) 1 d D . P G 3
H1MA H 0.953894 0.063951 0.090275 0.100 Uiso 0.336(6) 1 calc R U P G 3
H1MB H 0.887625 0.075501 0.130341 0.100 Uiso 0.336(6) 1 calc R U P G 3
H1MC H 0.898802 0.026228 0.107650 0.100 Uiso 0.336(6) 1 calc R U P G 3
O2M O 0.1161(8) 0.9631(4) 0.9278(4) 0.068(4) Uani 0.201(6) 1 d D . P H 4
H2M H 0.148856 0.948648 0.950337 0.102 Uiso 0.201(6) 1 calc R U P H 4
C2M C 0.1271(14) 0.9299(7) 0.8936(6) 0.071(5) Uani 0.201(6) 1 d D . P H 4
H2MA H 0.157235 0.942387 0.867105 0.107 Uiso 0.201(6) 1 calc R U P H 4
H2MB H 0.072440 0.929493 0.883293 0.107 Uiso 0.201(6) 1 calc R U P H 4
H2MC H 0.159003 0.895410 0.907608 0.107 Uiso 0.201(6) 1 calc R U P H 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1A C1A 1.402(3) . ?
N1A C20A 1.405(3) . ?
N1A C25A 1.456(3) . ?
N2A C11A 1.403(3) . ?
N2A C10A 1.405(3) . ?
N2A C55A 1.448(3) . ?
O1A C1A 1.220(3) . ?
O2A C10A 1.219(3) . ?
O3A C11A 1.220(3) . ?
O4A C20A 1.216(3) . ?
C1A C2A 1.475(3) . ?
C2A C3A 1.378(3) . ?
C2A C21A 1.419(3) . ?
C3A C4A 1.397(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(3) . ?
C4A H4A 0.9500 . ?
C5A C22A 1.429(3) . ?
C5A C6A 1.474(3) . ?
C6A C7A 1.393(3) . ?
C6A C23A 1.426(3) . ?
C7A C8A 1.392(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.375(3) . ?
C8A H8A 0.9500 . ?
C9A C24A 1.421(3) . ?
C9A C10A 1.476(3) . ?
C11A C12A 1.472(3) . ?
C12A C13A 1.377(3) . ?
C12A C24A 1.416(3) . ?
C13A C14A 1.393(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.391(3) . ?
C14A H14A 0.9500 . ?
C15A C23A 1.435(3) . ?
C15A C16A 1.465(3) . ?
C16A C17A 1.392(3) . ?
C16A C22A 1.433(3) . ?
C17A C18A 1.391(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.376(3) . ?
C18A H18A 0.9500 . ?
C19A C21A 1.419(3) . ?
C19A C20A 1.474(3) . ?
C21A C22A 1.419(3) . ?
C23A C24A 1.419(3) . ?
C25A C30A 1.394(3) . ?
C25A C26A 1.396(3) . ?
C26A C27A 1.393(3) . ?
C26A C31A 1.490(3) . ?
C27A C28A 1.387(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.389(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.398(3) . ?
C29A H29A 0.9500 . ?
C30A C43A 1.493(3) . ?
C31A C32A 1.396(3) . ?
C31A C36A 1.401(3) . ?
C32A C33A 1.385(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.394(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.392(3) . ?
C34A C37A 1.511(3) . ?
C35A C36A 1.388(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C38E 1.502(7) . ?
C37A C38A 1.522(4) . ?
C37A H37E 0.9900 . ?
C37A H37F 0.9900 . ?
C37A H37G 0.9900 . ?
C37A H37H 0.9900 . ?
C38A C39A 1.518(3) . ?
C38A H38G 0.9900 . ?
C38A H38H 0.9900 . ?
C39A C40A 1.526(4) . ?
C39A H39G 0.9900 . ?
C39A H39H 0.9900 . ?
C40A C41A 1.524(4) . ?
C40A H40G 0.9900 . ?
C40A H40H 0.9900 . ?
C41A C42A 1.532(5) . ?
C41A H41G 0.9900 . ?
C41A H41H 0.9900 . ?
C42A H42J 0.9800 . ?
C42A H42K 0.9800 . ?
C42A H42L 0.9800 . ?
C38E C39E 1.517(7) . ?
C38E H38I 0.9900 . ?
C38E H38J 0.9900 . ?
C39E C40E 1.519(8) . ?
C39E H39I 0.9900 . ?
C39E H39J 0.9900 . ?
C40E C41E 1.520(8) . ?
C40E H40I 0.9900 . ?
C40E H40J 0.9900 . ?
C41E C42E 1.521(8) . ?
C41E H41I 0.9900 . ?
C41E H41J 0.9900 . ?
C42E H42M 0.9800 . ?
C42E H42N 0.9800 . ?
C42E H42O 0.9800 . ?
C43A C44A 1.393(3) . ?
C43A C48A 1.395(3) . ?
C44A C45A 1.388(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.390(3) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.394(3) . ?
C46A C49A 1.514(3) . ?
C47A C48A 1.386(3) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C49A C50A 1.528(3) . ?
C49A H49E 0.9900 . ?
C49A H49F 0.9900 . ?
C50A C51A 1.528(3) . ?
C50A H50G 0.9900 . ?
C50A H50H 0.9900 . ?
C51A C52A 1.519(3) . ?
C51A H51G 0.9900 . ?
C51A H51H 0.9900 . ?
C52A C53A 1.521(3) . ?
C52A H52G 0.9900 . ?
C52A H52H 0.9900 . ?
C53A C54A 1.517(4) . ?
C53A H53G 0.9900 . ?
C53A H53H 0.9900 . ?
C54A H54J 0.9800 . ?
C54A H54K 0.9800 . ?
C54A H54L 0.9800 . ?
C55A C56A 1.396(3) . ?
C55A C60A 1.402(3) . ?
C56A C57A 1.395(3) . ?
C56A C73A 1.488(3) . ?
C57A C58A 1.389(3) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.382(3) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.395(3) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.491(3) . ?
C61A C62A 1.391(3) . ?
C61A C66A 1.393(3) . ?
C62A C63A 1.396(3) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.390(3) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.392(3) . ?
C64A C67A 1.516(3) . ?
C65A C66A 1.381(3) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.532(3) . ?
C67A H67G 0.9900 . ?
C67A H67H 0.9900 . ?
C68A C69A 1.523(3) . ?
C68A H68G 0.9900 . ?
C68A H68H 0.9900 . ?
C69A C70A 1.514(4) . ?
C69A H69I 0.9900 . ?
C69A H69J 0.9900 . ?
C70A C71A 1.529(3) . ?
C70A H70I 0.9900 . ?
C70A H70J 0.9900 . ?
C71A C72A 1.503(4) . ?
C71A H71I 0.9900 . ?
C71A H71J 0.9900 . ?
C72A H72M 0.9800 . ?
C72A H72N 0.9800 . ?
C72A H72O 0.9800 . ?
C73A C78A 1.393(3) . ?
C73A C74A 1.399(3) . ?
C74A C75A 1.384(3) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.387(3) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.392(3) . ?
C76A C79A 1.511(3) . ?
C77A C78A 1.386(3) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C79A C80A 1.532(3) . ?
C79A H79E 0.9900 . ?
C79A H79F 0.9900 . ?
C80A C81A 1.526(3) . ?
C80A H80E 0.9900 . ?
C80A H80F 0.9900 . ?
C81A C82A 1.531(3) . ?
C81A H81E 0.9900 . ?
C81A H81F 0.9900 . ?
C82A C83A 1.514(4) . ?
C82A H82E 0.9900 . ?
C82A H82F 0.9900 . ?
C83A C84A 1.524(4) . ?
C83A H83E 0.9900 . ?
C83A H83F 0.9900 . ?
C84A H84G 0.9800 . ?
C84A H84H 0.9800 . ?
C84A H84I 0.9800 . ?
N1B C20B 1.398(3) . ?
N1B C1B 1.398(3) . ?
N1B C25B 1.458(3) . ?
N2B C10B 1.396(3) . ?
N2B C11B 1.410(3) . ?
N2B C55B 1.454(3) . ?
O1B C1B 1.216(3) . ?
O2B C10B 1.221(3) . ?
O3B C11B 1.209(3) . ?
O4B C20B 1.215(3) . ?
C1B C2B 1.486(3) . ?
C2B C3B 1.377(3) . ?
C2B C21B 1.414(3) . ?
C3B C4B 1.396(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(3) . ?
C4B H4B 0.9500 . ?
C5B C22B 1.430(3) . ?
C5B C6B 1.481(3) . ?
C6B C7B 1.391(3) . ?
C6B C23B 1.424(3) . ?
C7B C8B 1.403(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.370(3) . ?
C8B H8B 0.9500 . ?
C9B C24B 1.411(3) . ?
C9B C10B 1.484(3) . ?
C11B C12B 1.484(3) . ?
C12B C13B 1.382(3) . ?
C12B C24B 1.409(3) . ?
C13B C14B 1.397(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.389(3) . ?
C14B H14B 0.9500 . ?
C15B C23B 1.430(3) . ?
C15B C16B 1.474(3) . ?
C16B C17B 1.393(3) . ?
C16B C22B 1.424(3) . ?
C17B C18B 1.395(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(3) . ?
C18B H18B 0.9500 . ?
C19B C21B 1.412(3) . ?
C19B C20B 1.485(3) . ?
C21B C22B 1.424(3) . ?
C23B C24B 1.426(3) . ?
C25B C30B 1.392(3) . ?
C25B C26B 1.394(3) . ?
C26B C27B 1.402(3) . ?
C26B C31B 1.488(4) . ?
C27B C28B 1.381(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.377(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.408(3) . ?
C29B H29B 0.9500 . ?
C30B C43B 1.482(4) . ?
C31B C32B 1.375(4) . ?
C31B C36B 1.384(4) . ?
C32B C33B 1.392(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.373(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.366(4) . ?
C34B C37B 1.511(4) . ?
C35B C36B 1.383(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.512(4) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C38B C39B 1.524(4) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C39B C40B 1.522(4) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C40B C41B 1.524(4) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
C41B C42B 1.506(4) . ?
C41B H41A 0.9900 . ?
C41B H41B 0.9900 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C43B C48B 1.392(3) . ?
C43B C44B 1.396(3) . ?
C44B C45B 1.389(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.390(3) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.389(4) . ?
C46B C49B 1.507(4) . ?
C47B C48B 1.381(4) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.531(4) . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C50B C51F 1.512(7) . ?
C50B C51B 1.536(6) . ?
C50B H50A 0.9900 . ?
C50B H50B 0.9900 . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.551(5) . ?
C51B H51A 0.9900 . ?
C51B H51B 0.9900 . ?
C52B C53B 1.517(5) . ?
C52B H52A 0.9900 . ?
C52B H52B 0.9900 . ?
C53B C54B 1.525(6) . ?
C53B H53A 0.9900 . ?
C53B H53B 0.9900 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C51F C52F 1.529(7) . ?
C51F H51C 0.9900 . ?
C51F H51D 0.9900 . ?
C52F C53F 1.522(6) . ?
C52F H52C 0.9900 . ?
C52F H52D 0.9900 . ?
C53F C54F 1.524(7) . ?
C53F H53C 0.9900 . ?
C53F H53D 0.9900 . ?
C54F H54D 0.9800 . ?
C54F H54E 0.9800 . ?
C54F H54F 0.9800 . ?
C55B C56B 1.396(3) . ?
C55B C60B 1.396(3) . ?
C56B C57B 1.393(3) . ?
C56B C73B 1.494(3) . ?
C57B C58B 1.384(3) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.382(3) . ?
C58B H58B 0.9500 . ?
C59B C60B 1.398(3) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.494(3) . ?
C61B C66B 1.392(3) . ?
C61B C62B 1.395(3) . ?
C62B C63B 1.386(3) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.390(3) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.387(4) . ?
C64B C67B 1.519(3) . ?
C65B C66B 1.401(3) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C67B C68F 1.529(9) . ?
C67B C68B 1.564(4) . ?
C67B H67A 0.9900 . ?
C67B H67B 0.9900 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B C69B 1.521(4) . ?
C68B H68A 0.9900 . ?
C68B H68B 0.9900 . ?
C69B C70B 1.525(7) . ?
C69B H69A 0.9900 . ?
C69B H69B 0.9900 . ?
C70B C71B 1.538(5) . ?
C70B H70A 0.9900 . ?
C70B H70B 0.9900 . ?
C71B C72B 1.500(6) . ?
C71B H71A 0.9900 . ?
C71B H71B 0.9900 . ?
C72B H72A 0.9800 . ?
C72B H72B 0.9800 . ?
C72B H72C 0.9800 . ?
C68F C69F 1.522(9) . ?
C68F H68C 0.9900 . ?
C68F H68D 0.9900 . ?
C69F C70F 1.520(9) . ?
C69F H69C 0.9900 . ?
C69F H69D 0.9900 . ?
C70F C71F 1.522(10) . ?
C70F H70C 0.9900 . ?
C70F H70D 0.9900 . ?
C71F C72F 1.522(10) . ?
C71F H71C 0.9900 . ?
C71F H71D 0.9900 . ?
C72F H72D 0.9800 . ?
C72F H72E 0.9800 . ?
C72F H72F 0.9800 . ?
C73B C74B 1.392(3) . ?
C73B C78B 1.394(3) . ?
C74B C75B 1.388(3) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.393(3) . ?
C75B H75B 0.9500 . ?
C76B C77B 1.388(3) . ?
C76B C79B 1.513(3) . ?
C77B C78B 1.395(3) . ?
C77B H77B 0.9500 . ?
C78B H78B 0.9500 . ?
C79B C80B 1.527(3) . ?
C79B H79A 0.9900 . ?
C79B H79B 0.9900 . ?
C80B C81B 1.519(3) . ?
C80B H80A 0.9900 . ?
C80B H80B 0.9900 . ?
C81B C82B 1.532(3) . ?
C81B H81A 0.9900 . ?
C81B H81B 0.9900 . ?
C82B C83B 1.507(3) . ?
C82B H82A 0.9900 . ?
C82B H82B 0.9900 . ?
C83B C84B 1.516(4) . ?
C83B H83A 0.9900 . ?
C83B H83B 0.9900 . ?
C84B H84A 0.9800 . ?
C84B H84B 0.9800 . ?
C84B H84C 0.9800 . ?
N1C C1C 1.401(3) . ?
N1C C20C 1.407(3) . ?
N1C C25C 1.455(3) . ?
N2C C10C 1.397(3) . ?
N2C C11C 1.399(3) . ?
N2C C55C 1.461(3) . ?
O1C C1C 1.214(3) . ?
O2C C10C 1.221(3) . ?
O3C C11C 1.219(3) . ?
O4C C20C 1.218(3) . ?
C1C C2C 1.479(3) . ?
C2C C3C 1.381(3) . ?
C2C C21C 1.414(3) . ?
C3C C4C 1.392(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.388(3) . ?
C4C H4C 0.9500 . ?
C5C C22C 1.431(3) . ?
C5C C6C 1.468(3) . ?
C6C C7C 1.393(3) . ?
C6C C23C 1.426(3) . ?
C7C C8C 1.396(3) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.374(3) . ?
C8C H8C 0.9500 . ?
C9C C24C 1.418(3) . ?
C9C C10C 1.480(3) . ?
C11C C12C 1.473(3) . ?
C12C C13C 1.383(3) . ?
C12C C24C 1.412(3) . ?
C13C C14C 1.394(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.388(3) . ?
C14C H14C 0.9500 . ?
C15C C23C 1.432(3) . ?
C15C C16C 1.470(3) . ?
C16C C17C 1.391(3) . ?
C16C C22C 1.428(3) . ?
C17C C18C 1.393(3) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.375(3) . ?
C18C H18C 0.9500 . ?
C19C C21C 1.417(3) . ?
C19C C20C 1.476(3) . ?
C21C C22C 1.422(3) . ?
C23C C24C 1.419(3) . ?
C25C C30C 1.392(3) . ?
C25C C26C 1.401(3) . ?
C26C C27C 1.394(3) . ?
C26C C31C 1.494(3) . ?
C27C C28C 1.390(3) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.387(3) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.398(3) . ?
C29C H29C 0.9500 . ?
C30C C43C 1.500(3) . ?
C31C C32C 1.392(3) . ?
C31C C36C 1.398(3) . ?
C32C C33C 1.391(3) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.394(3) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.388(3) . ?
C34C C37C 1.515(3) . ?
C35C C36C 1.385(3) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C37C C38C 1.525(4) . ?
C37C H37C 0.9900 . ?
C37C H37D 0.9900 . ?
C38C C39C 1.522(5) . ?
C38C C39G 1.526(7) . ?
C38C H38C 0.9900 . ?
C38C H38D 0.9900 . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.520(6) . ?
C39C H39C 0.9900 . ?
C39C H39D 0.9900 . ?
C40C C41C 1.488(5) . ?
C40C H40C 0.9900 . ?
C40C H40D 0.9900 . ?
C41C C42C 1.506(5) . ?
C41C H41C 0.9900 . ?
C41C H41D 0.9900 . ?
C42C H42D 0.9800 . ?
C42C H42E 0.9800 . ?
C42C H42F 0.9800 . ?
C39G C40G 1.511(7) . ?
C39G H39E 0.9900 . ?
C39G H39F 0.9900 . ?
C40G C41G 1.490(7) . ?
C40G H40E 0.9900 . ?
C40G H40F 0.9900 . ?
C41G C42G 1.483(8) . ?
C41G H41E 0.9900 . ?
C41G H41F 0.9900 . ?
C42G H42G 0.9800 . ?
C42G H42H 0.9800 . ?
C42G H42I 0.9800 . ?
C43C C48C 1.391(3) . ?
C43C C44C 1.395(3) . ?
C44C C45C 1.382(3) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.401(3) . ?
C45C H45C 0.9500 . ?
C46C C47C 1.394(3) . ?
C46C C49C 1.513(3) . ?
C47C C48C 1.393(3) . ?
C47C H47C 0.9500 . ?
C48C H48C 0.9500 . ?
C49C C50C 1.510(3) . ?
C49C H49C 0.9900 . ?
C49C H49D 0.9900 . ?
C50C C51C 1.507(3) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C C52C 1.496(4) . ?
C51C H51E 0.9900 . ?
C51C H51F 0.9900 . ?
C52C C53C 1.498(4) . ?
C52C H52E 0.9900 . ?
C52C H52F 0.9900 . ?
C53C C54C 1.478(4) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C C56C 1.384(4) . ?
C55C C60C 1.393(4) . ?
C56C C57C 1.406(4) . ?
C56C C73C 1.490(4) . ?
C57C C58C 1.381(5) . ?
C57C H57C 0.9500 . ?
C58C C59C 1.372(5) . ?
C58C H58C 0.9500 . ?
C59C C60C 1.413(4) . ?
C59C H59C 0.9500 . ?
C60C C61C 1.477(4) . ?
C61C C62C 1.399(4) . ?
C61C C66C 1.399(4) . ?
C62C C63C 1.381(5) . ?
C62C H62C 0.9500 . ?
C63C C64C 1.392(5) . ?
C63C H63C 0.9500 . ?
C64C C65C 1.399(4) . ?
C64C C67C 1.509(5) . ?
C65C C66C 1.386(5) . ?
C65C H65C 0.9500 . ?
C66C H66C 0.9500 . ?
C67C C68C 1.521(5) . ?
C67C H67E 0.9900 . ?
C67C H67F 0.9900 . ?
C68C C69C 1.528(5) . ?
C68C H68E 0.9900 . ?
C68C H68F 0.9900 . ?
C69C C70C 1.529(6) . ?
C69C C70G 1.541(6) . ?
C69C H69E 0.9900 . ?
C69C H69F 0.9900 . ?
C69C H69G 0.9900 . ?
C69C H69H 0.9900 . ?
C70C C71C 1.526(7) . ?
C70C H70E 0.9900 . ?
C70C H70F 0.9900 . ?
C71C C72C 1.534(6) . ?
C71C H71E 0.9900 . ?
C71C H71F 0.9900 . ?
C72C H72G 0.9800 . ?
C72C H72H 0.9800 . ?
C72C H72I 0.9800 . ?
C70G C71G 1.525(7) . ?
C70G H70G 0.9900 . ?
C70G H70H 0.9900 . ?
C71G C72G 1.531(7) . ?
C71G H71G 0.9900 . ?
C71G H71H 0.9900 . ?
C72G H72J 0.9800 . ?
C72G H72K 0.9800 . ?
C72G H72L 0.9800 . ?
C73C C78C 1.383(4) . ?
C73C C74C 1.390(4) . ?
C74C C75C 1.378(5) . ?
C74C H74C 0.9500 . ?
C75C C76C 1.404(4) . ?
C75C H75C 0.9500 . ?
C76C C77C 1.373(4) . ?
C76C C79C 1.503(5) . ?
C77C C78C 1.379(5) . ?
C77C H77C 0.9500 . ?
C78C H78C 0.9500 . ?
C79C C80C 1.505(4) . ?
C79C H79C 0.9900 . ?
C79C H79D 0.9900 . ?
C80C C81C 1.513(5) . ?
C80C H80C 0.9900 . ?
C80C H80D 0.9900 . ?
C81C C82C 1.525(5) . ?
C81C H81C 0.9900 . ?
C81C H81D 0.9900 . ?
C82C C83C 1.514(4) . ?
C82C H82C 0.9900 . ?
C82C H82D 0.9900 . ?
C83C C84C 1.508(5) . ?
C83C H83C 0.9900 . ?
C83C H83D 0.9900 . ?
C84C H84D 0.9800 . ?
C84C H84E 0.9800 . ?
C84C H84F 0.9800 . ?
N1D C1D 1.399(3) . ?
N1D C20D 1.407(3) . ?
N1D C25D 1.460(3) . ?
N2D C11D 1.399(3) . ?
N2D C10D 1.408(3) . ?
N2D C55D 1.455(3) . ?
O1D C1D 1.215(3) . ?
O2D C10D 1.209(3) . ?
O3D C11D 1.218(3) . ?
O4D C20D 1.210(3) . ?
C1D C2D 1.479(3) . ?
C2D C3D 1.373(3) . ?
C2D C21D 1.412(3) . ?
C3D C4D 1.394(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.389(3) . ?
C4D H4D 0.9500 . ?
C5D C22D 1.428(3) . ?
C5D C6D 1.473(3) . ?
C6D C7D 1.386(3) . ?
C6D C23D 1.426(3) . ?
C7D C8D 1.401(3) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.376(3) . ?
C8D H8D 0.9500 . ?
C9D C24D 1.413(3) . ?
C9D C10D 1.481(3) . ?
C11D C12D 1.478(3) . ?
C12D C13D 1.379(3) . ?
C12D C24D 1.412(3) . ?
C13D C14D 1.399(3) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.388(3) . ?
C14D H14D 0.9500 . ?
C15D C23D 1.428(3) . ?
C15D C16D 1.479(3) . ?
C16D C17D 1.391(3) . ?
C16D C22D 1.423(3) . ?
C17D C18D 1.396(3) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.375(3) . ?
C18D H18D 0.9500 . ?
C19D C21D 1.418(3) . ?
C19D C20D 1.488(3) . ?
C21D C22D 1.425(3) . ?
C23D C24D 1.427(3) . ?
C25D C30D 1.390(4) . ?
C25D C26D 1.395(4) . ?
C26D C27D 1.408(3) . ?
C26D C31D 1.483(4) . ?
C27D C28D 1.380(4) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.384(4) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.399(3) . ?
C29D H29D 0.9500 . ?
C30D C43D 1.482(4) . ?
C31D C36D 1.390(4) . ?
C31D C32D 1.402(3) . ?
C32D C33D 1.374(4) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.375(5) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.404(4) . ?
C34D C37D 1.518(4) . ?
C35D C36D 1.384(4) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C37D C38D 1.487(6) . ?
C37D C38H 1.576(6) . ?
C37D H37I 0.9900 . ?
C37D H37J 0.9900 . ?
C37D H37K 0.9900 . ?
C37D H37L 0.9900 . ?
C38D C39D 1.522(6) . ?
C38D H38K 0.9900 . ?
C38D H38L 0.9900 . ?
C39D C40D 1.519(6) . ?
C39D H39K 0.9900 . ?
C39D H39L 0.9900 . ?
C40D C41D 1.528(6) . ?
C40D H40K 0.9900 . ?
C40D H40L 0.9900 . ?
C41D C42D 1.521(6) . ?
C41D H41K 0.9900 . ?
C41D H41L 0.9900 . ?
C42D H42P 0.9800 . ?
C42D H42Q 0.9800 . ?
C42D H42R 0.9800 . ?
C38H C39H 1.548(6) . ?
C38H H38M 0.9900 . ?
C38H H38N 0.9900 . ?
C39H C40H 1.528(6) . ?
C39H H39M 0.9900 . ?
C39H H39N 0.9900 . ?
C40H C41H 1.509(6) . ?
C40H H40M 0.9900 . ?
C40H H40N 0.9900 . ?
C41H C42H 1.527(7) . ?
C41H H41M 0.9900 . ?
C41H H41N 0.9900 . ?
C42H H42S 0.9800 . ?
C42H H42T 0.9800 . ?
C42H H42U 0.9800 . ?
C43D C44D 1.393(3) . ?
C43D C48D 1.395(4) . ?
C44D C45D 1.387(4) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.394(4) . ?
C45D H45D 0.9500 . ?
C46D C47D 1.394(4) . ?
C46D C49D 1.511(4) . ?
C47D C48D 1.380(4) . ?
C47D H47D 0.9500 . ?
C48D H48D 0.9500 . ?
C49D C50D 1.521(4) . ?
C49D H49G 0.9900 . ?
C49D H49H 0.9900 . ?
C50D C51D 1.510(4) . ?
C50D H50I 0.9900 . ?
C50D H50J 0.9900 . ?
C51D C52D 1.518(4) . ?
C51D H51I 0.9900 . ?
C51D H51J 0.9900 . ?
C52D C53D 1.508(5) . ?
C52D H52I 0.9900 . ?
C52D H52J 0.9900 . ?
C53D C54D 1.511(7) . ?
C53D H53I 0.9900 . ?
C53D H53J 0.9900 . ?
C54D H54M 0.9800 . ?
C54D H54N 0.9800 . ?
C54D H54O 0.9800 . ?
C55D C56D 1.391(3) . ?
C55D C60D 1.396(3) . ?
C56D C57D 1.404(3) . ?
C56D C73D 1.494(3) . ?
C57D C58D 1.389(3) . ?
C57D H57D 0.9500 . ?
C58D C59D 1.382(4) . ?
C58D H58D 0.9500 . ?
C59D C60D 1.402(3) . ?
C59D H59D 0.9500 . ?
C60D C61D 1.492(3) . ?
C61D C66D 1.389(3) . ?
C61D C62D 1.398(3) . ?
C62D C63D 1.378(4) . ?
C62D H62D 0.9500 . ?
C63D C64D 1.397(4) . ?
C63D H63D 0.9500 . ?
C64D C65D 1.393(3) . ?
C64D C67D 1.506(4) . ?
C65D C66D 1.391(3) . ?
C65D H65D 0.9500 . ?
C66D H66D 0.9500 . ?
C67D C68D 1.521(4) . ?
C67D H67I 0.9900 . ?
C67D H67J 0.9900 . ?
C68D C69D 1.522(4) . ?
C68D H68I 0.9900 . ?
C68D H68J 0.9900 . ?
C69D C70D 1.519(5) . ?
C69D H69K 0.9900 . ?
C69D H69L 0.9900 . ?
C70D C71D 1.500(5) . ?
C70D H70K 0.9900 . ?
C70D H70L 0.9900 . ?
C71D C72D 1.540(5) . ?
C71D H71K 0.9900 . ?
C71D H71L 0.9900 . ?
C72D H72P 0.9800 . ?
C72D H72Q 0.9800 . ?
C72D H72R 0.9800 . ?
C73D C78D 1.391(3) . ?
C73D C74D 1.395(3) . ?
C74D C75D 1.388(3) . ?
C74D H74D 0.9500 . ?
C75D C76D 1.390(3) . ?
C75D H75D 0.9500 . ?
C76D C77D 1.395(3) . ?
C76D C79D 1.513(3) . ?
C77D C78D 1.389(3) . ?
C77D H77D 0.9500 . ?
C78D H78D 0.9500 . ?
C79D C80D 1.525(3) . ?
C79D H79G 0.9900 . ?
C79D H79H 0.9900 . ?
C80D C81D 1.520(3) . ?
C80D H80G 0.9900 . ?
C80D H80H 0.9900 . ?
C81D C82D 1.524(3) . ?
C81D H81G 0.9900 . ?
C81D H81H 0.9900 . ?
C82D C83D 1.515(3) . ?
C82D H82G 0.9900 . ?
C82D H82H 0.9900 . ?
C83D C84D 1.526(3) . ?
C83D H83G 0.9900 . ?
C83D H83H 0.9900 . ?
C84D H84J 0.9800 . ?
C84D H84K 0.9800 . ?
C84D H84L 0.9800 . ?
O1M C1M 1.434(10) . ?
O1M H1M 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M C2M 1.464(9) . ?
O2M H2M 0.8400 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?

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
C1A N1A C20A 125.12(18) . . ?
C1A N1A C25A 118.85(18) . . ?
C20A N1A C25A 115.82(17) . . ?
C11A N2A C10A 124.95(18) . . ?
C11A N2A C55A 118.53(17) . . ?
C10A N2A C55A 116.32(17) . . ?
O1A C1A N1A 120.5(2) . . ?
O1A C1A C2A 122.9(2) . . ?
N1A C1A C2A 116.63(19) . . ?
C3A C2A C21A 119.4(2) . . ?
C3A C2A C1A 119.8(2) . . ?
C21A C2A C1A 120.78(19) . . ?
C2A C3A C4A 120.5(2) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C5A C4A C3A 121.9(2) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C4A C5A C22A 118.7(2) . . ?
C4A C5A C6A 122.16(19) . . ?
C22A C5A C6A 119.11(19) . . ?
C7A C6A C23A 118.73(19) . . ?
C7A C6A C5A 122.16(19) . . ?
C23A C6A C5A 119.11(19) . . ?
C8A C7A C6A 121.6(2) . . ?
C8A C7A H7A 119.2 . . ?
C6A C7A H7A 119.2 . . ?
C9A C8A C7A 120.9(2) . . ?
C9A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
C8A C9A C24A 119.6(2) . . ?
C8A C9A C10A 119.97(19) . . ?
C24A C9A C10A 120.46(19) . . ?
O2A C10A N2A 120.1(2) . . ?
O2A C10A C9A 123.1(2) . . ?
N2A C10A C9A 116.84(18) . . ?
O3A C11A N2A 120.4(2) . . ?
O3A C11A C12A 123.0(2) . . ?
N2A C11A C12A 116.57(18) . . ?
C13A C12A C24A 119.6(2) . . ?
C13A C12A C11A 119.4(2) . . ?
C24A C12A C11A 120.99(19) . . ?
C12A C13A C14A 120.8(2) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C15A C14A C13A 121.7(2) . . ?
C15A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
C14A C15A C23A 118.7(2) . . ?
C14A C15A C16A 122.08(19) . . ?
C23A C15A C16A 119.24(19) . . ?
C17A C16A C22A 118.48(19) . . ?
C17A C16A C15A 122.41(19) . . ?
C22A C16A C15A 119.11(19) . . ?
C16A C17A C18A 122.0(2) . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A H17A 119.0 . . ?
C19A C18A C17A 120.4(2) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C21A 120.0(2) . . ?
C18A C19A C20A 119.28(19) . . ?
C21A C19A C20A 120.69(19) . . ?
O4A C20A N1A 120.4(2) . . ?
O4A C20A C19A 122.8(2) . . ?
N1A C20A C19A 116.77(18) . . ?
C19A C21A C22A 119.79(19) . . ?
C19A C21A C2A 119.81(19) . . ?
C22A C21A C2A 120.40(19) . . ?
C21A C22A C5A 119.00(19) . . ?
C21A C22A C16A 119.29(19) . . ?
C5A C22A C16A 121.72(19) . . ?
C24A C23A C6A 119.34(19) . . ?
C24A C23A C15A 118.97(19) . . ?
C6A C23A C15A 121.66(19) . . ?
C12A C24A C23A 120.31(19) . . ?
C12A C24A C9A 119.78(19) . . ?
C23A C24A C9A 119.89(19) . . ?
C30A C25A C26A 122.1(2) . . ?
C30A C25A N1A 117.7(2) . . ?
C26A C25A N1A 120.0(2) . . ?
C27A C26A C25A 117.9(2) . . ?
C27A C26A C31A 119.1(2) . . ?
C25A C26A C31A 123.0(2) . . ?
C28A C27A C26A 121.0(2) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A C29A 120.2(2) . . ?
C27A C28A H28A 119.9 . . ?
C29A C28A H28A 119.9 . . ?
C28A C29A C30A 120.2(2) . . ?
C28A C29A H29A 119.9 . . ?
C30A C29A H29A 119.9 . . ?
C25A C30A C29A 118.5(2) . . ?
C25A C30A C43A 121.8(2) . . ?
C29A C30A C43A 119.7(2) . . ?
C32A C31A C36A 117.9(2) . . ?
C32A C31A C26A 122.7(2) . . ?
C36A C31A C26A 119.29(19) . . ?
C33A C32A C31A 120.4(2) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C34A 122.1(2) . . ?
C32A C33A H33A 119.0 . . ?
C34A C33A H33A 119.0 . . ?
C35A C34A C33A 117.2(2) . . ?
C35A C34A C37A 121.1(2) . . ?
C33A C34A C37A 121.7(2) . . ?
C36A C35A C34A 121.4(2) . . ?
C36A C35A H35A 119.3 . . ?
C34A C35A H35A 119.3 . . ?
C35A C36A C31A 120.9(2) . . ?
C35A C36A H36A 119.5 . . ?
C31A C36A H36A 119.6 . . ?
C38E C37A C34A 110.5(5) . . ?
C34A C37A C38A 114.7(2) . . ?
C34A C37A H37E 108.6 . . ?
C38A C37A H37E 108.6 . . ?
C34A C37A H37F 108.6 . . ?
C38A C37A H37F 108.6 . . ?
H37E C37A H37F 107.6 . . ?
C38E C37A H37G 109.5 . . ?
C34A C37A H37G 109.5 . . ?
C38E C37A H37H 109.5 . . ?
C34A C37A H37H 109.5 . . ?
H37G C37A H37H 108.1 . . ?
C39A C38A C37A 114.2(2) . . ?
C39A C38A H38G 108.7 . . ?
C37A C38A H38G 108.7 . . ?
C39A C38A H38H 108.7 . . ?
C37A C38A H38H 108.7 . . ?
H38G C38A H38H 107.6 . . ?
C38A C39A C40A 114.8(2) . . ?
C38A C39A H39G 108.6 . . ?
C40A C39A H39G 108.6 . . ?
C38A C39A H39H 108.6 . . ?
C40A C39A H39H 108.6 . . ?
H39G C39A H39H 107.5 . . ?
C41A C40A C39A 113.2(3) . . ?
C41A C40A H40G 108.9 . . ?
C39A C40A H40G 108.9 . . ?
C41A C40A H40H 108.9 . . ?
C39A C40A H40H 108.9 . . ?
H40G C40A H40H 107.8 . . ?
C40A C41A C42A 114.4(3) . . ?
C40A C41A H41G 108.7 . . ?
C42A C41A H41G 108.7 . . ?
C40A C41A H41H 108.7 . . ?
C42A C41A H41H 108.7 . . ?
H41G C41A H41H 107.6 . . ?
C41A C42A H42J 109.5 . . ?
C41A C42A H42K 109.5 . . ?
H42J C42A H42K 109.5 . . ?
C41A C42A H42L 109.5 . . ?
H42J C42A H42L 109.5 . . ?
H42K C42A H42L 109.5 . . ?
C37A C38E C39E 106.7(8) . . ?
C37A C38E H38I 110.4 . . ?
C39E C38E H38I 110.4 . . ?
C37A C38E H38J 110.4 . . ?
C39E C38E H38J 110.4 . . ?
H38I C38E H38J 108.6 . . ?
C38E C39E C40E 111.7(11) . . ?
C38E C39E H39I 109.3 . . ?
C40E C39E H39I 109.3 . . ?
C38E C39E H39J 109.3 . . ?
C40E C39E H39J 109.3 . . ?
H39I C39E H39J 107.9 . . ?
C39E C40E C41E 114.9(15) . . ?
C39E C40E H40I 108.5 . . ?
C41E C40E H40I 108.5 . . ?
C39E C40E H40J 108.5 . . ?
C41E C40E H40J 108.5 . . ?
H40I C40E H40J 107.5 . . ?
C40E C41E C42E 108(2) . . ?
C40E C41E H41I 110.1 . . ?
C42E C41E H41I 110.1 . . ?
C40E C41E H41J 110.1 . . ?
C42E C41E H41J 110.1 . . ?
H41I C41E H41J 108.4 . . ?
C41E C42E H42M 109.5 . . ?
C41E C42E H42N 109.5 . . ?
H42M C42E H42N 109.5 . . ?
C41E C42E H42O 109.5 . . ?
H42M C42E H42O 109.5 . . ?
H42N C42E H42O 109.5 . . ?
C44A C43A C48A 118.1(2) . . ?
C44A C43A C30A 120.4(2) . . ?
C48A C43A C30A 121.5(2) . . ?
C45A C44A C43A 121.0(2) . . ?
C45A C44A H44A 119.5 . . ?
C43A C44A H44A 119.5 . . ?
C44A C45A C46A 121.0(2) . . ?
C44A C45A H45A 119.5 . . ?
C46A C45A H45A 119.5 . . ?
C45A C46A C47A 117.8(2) . . ?
C45A C46A C49A 121.2(2) . . ?
C47A C46A C49A 120.9(2) . . ?
C48A C47A C46A 121.4(2) . . ?
C48A C47A H47A 119.3 . . ?
C46A C47A H47A 119.3 . . ?
C47A C48A C43A 120.6(2) . . ?
C47A C48A H48A 119.7 . . ?
C43A C48A H48A 119.7 . . ?
C46A C49A C50A 113.34(19) . . ?
C46A C49A H49E 108.9 . . ?
C50A C49A H49E 108.9 . . ?
C46A C49A H49F 108.9 . . ?
C50A C49A H49F 108.9 . . ?
H49E C49A H49F 107.7 . . ?
C51A C50A C49A 113.7(2) . . ?
C51A C50A H50G 108.8 . . ?
C49A C50A H50G 108.8 . . ?
C51A C50A H50H 108.8 . . ?
C49A C50A H50H 108.8 . . ?
H50G C50A H50H 107.7 . . ?
C52A C51A C50A 113.5(2) . . ?
C52A C51A H51G 108.9 . . ?
C50A C51A H51G 108.9 . . ?
C52A C51A H51H 108.9 . . ?
C50A C51A H51H 108.9 . . ?
H51G C51A H51H 107.7 . . ?
C51A C52A C53A 114.4(2) . . ?
C51A C52A H52G 108.7 . . ?
C53A C52A H52G 108.7 . . ?
C51A C52A H52H 108.7 . . ?
C53A C52A H52H 108.7 . . ?
H52G C52A H52H 107.6 . . ?
C54A C53A C52A 113.0(2) . . ?
C54A C53A H53G 109.0 . . ?
C52A C53A H53G 109.0 . . ?
C54A C53A H53H 109.0 . . ?
C52A C53A H53H 109.0 . . ?
H53G C53A H53H 107.8 . . ?
C53A C54A H54J 109.5 . . ?
C53A C54A H54K 109.5 . . ?
H54J C54A H54K 109.5 . . ?
C53A C54A H54L 109.5 . . ?
H54J C54A H54L 109.5 . . ?
H54K C54A H54L 109.5 . . ?
C56A C55A C60A 122.5(2) . . ?
C56A C55A N2A 119.91(19) . . ?
C60A C55A N2A 117.46(19) . . ?
C57A C56A C55A 117.3(2) . . ?
C57A C56A C73A 120.1(2) . . ?
C55A C56A C73A 122.6(2) . . ?
C58A C57A C56A 121.4(2) . . ?
C58A C57A H57A 119.3 . . ?
C56A C57A H57A 119.3 . . ?
C59A C58A C57A 119.9(2) . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C60A 120.8(2) . . ?
C58A C59A H59A 119.6 . . ?
C60A C59A H59A 119.6 . . ?
C59A C60A C55A 117.9(2) . . ?
C59A C60A C61A 122.1(2) . . ?
C55A C60A C61A 119.9(2) . . ?
C62A C61A C66A 118.2(2) . . ?
C62A C61A C60A 122.7(2) . . ?
C66A C61A C60A 119.1(2) . . ?
C61A C62A C63A 120.2(2) . . ?
C61A C62A H62A 119.9 . . ?
C63A C62A H62A 119.9 . . ?
C64A C63A C62A 121.5(2) . . ?
C64A C63A H63A 119.2 . . ?
C62A C63A H63A 119.2 . . ?
C63A C64A C65A 117.7(2) . . ?
C63A C64A C67A 120.7(2) . . ?
C65A C64A C67A 121.7(2) . . ?
C66A C65A C64A 121.1(2) . . ?
C66A C65A H65A 119.4 . . ?
C64A C65A H65A 119.4 . . ?
C65A C66A C61A 121.2(2) . . ?
C65A C66A H66A 119.4 . . ?
C61A C66A H66A 119.4 . . ?
C64A C67A C68A 114.80(19) . . ?
C64A C67A H67G 108.6 . . ?
C68A C67A H67G 108.6 . . ?
C64A C67A H67H 108.6 . . ?
C68A C67A H67H 108.6 . . ?
H67G C67A H67H 107.5 . . ?
C69A C68A C67A 114.2(2) . . ?
C69A C68A H68G 108.7 . . ?
C67A C68A H68G 108.7 . . ?
C69A C68A H68H 108.7 . . ?
C67A C68A H68H 108.7 . . ?
H68G C68A H68H 107.6 . . ?
C70A C69A C68A 115.0(2) . . ?
C70A C69A H69I 108.5 . . ?
C68A C69A H69I 108.5 . . ?
C70A C69A H69J 108.5 . . ?
C68A C69A H69J 108.5 . . ?
H69I C69A H69J 107.5 . . ?
C69A C70A C71A 116.0(2) . . ?
C69A C70A H70I 108.3 . . ?
C71A C70A H70I 108.3 . . ?
C69A C70A H70J 108.3 . . ?
C71A C70A H70J 108.3 . . ?
H70I C70A H70J 107.4 . . ?
C72A C71A C70A 113.2(2) . . ?
C72A C71A H71I 108.9 . . ?
C70A C71A H71I 108.9 . . ?
C72A C71A H71J 108.9 . . ?
C70A C71A H71J 108.9 . . ?
H71I C71A H71J 107.8 . . ?
C71A C72A H72M 109.5 . . ?
C71A C72A H72N 109.5 . . ?
H72M C72A H72N 109.5 . . ?
C71A C72A H72O 109.5 . . ?
H72M C72A H72O 109.5 . . ?
H72N C72A H72O 109.5 . . ?
C78A C73A C74A 117.8(2) . . ?
C78A C73A C56A 119.8(2) . . ?
C74A C73A C56A 122.3(2) . . ?
C75A C74A C73A 120.6(2) . . ?
C75A C74A H74A 119.7 . . ?
C73A C74A H74A 119.7 . . ?
C74A C75A C76A 121.8(2) . . ?
C74A C75A H75A 119.1 . . ?
C76A C75A H75A 119.1 . . ?
C75A C76A C77A 117.5(2) . . ?
C75A C76A C79A 120.5(2) . . ?
C77A C76A C79A 122.0(2) . . ?
C78A C77A C76A 121.4(2) . . ?
C78A C77A H77A 119.3 . . ?
C76A C77A H77A 119.3 . . ?
C77A C78A C73A 120.9(2) . . ?
C77A C78A H78A 119.5 . . ?
C73A C78A H78A 119.5 . . ?
C76A C79A C80A 112.7(2) . . ?
C76A C79A H79E 109.1 . . ?
C80A C79A H79E 109.1 . . ?
C76A C79A H79F 109.1 . . ?
C80A C79A H79F 109.1 . . ?
H79E C79A H79F 107.8 . . ?
C81A C80A C79A 112.7(2) . . ?
C81A C80A H80E 109.1 . . ?
C79A C80A H80E 109.1 . . ?
C81A C80A H80F 109.1 . . ?
C79A C80A H80F 109.1 . . ?
H80E C80A H80F 107.8 . . ?
C80A C81A C82A 113.4(2) . . ?
C80A C81A H81E 108.9 . . ?
C82A C81A H81E 108.9 . . ?
C80A C81A H81F 108.9 . . ?
C82A C81A H81F 108.9 . . ?
H81E C81A H81F 107.7 . . ?
C83A C82A C81A 114.2(2) . . ?
C83A C82A H82E 108.7 . . ?
C81A C82A H82E 108.7 . . ?
C83A C82A H82F 108.7 . . ?
C81A C82A H82F 108.7 . . ?
H82E C82A H82F 107.6 . . ?
C82A C83A C84A 112.2(2) . . ?
C82A C83A H83E 109.2 . . ?
C84A C83A H83E 109.2 . . ?
C82A C83A H83F 109.2 . . ?
C84A C83A H83F 109.2 . . ?
H83E C83A H83F 107.9 . . ?
C83A C84A H84G 109.5 . . ?
C83A C84A H84H 109.5 . . ?
H84G C84A H84H 109.5 . . ?
C83A C84A H84I 109.5 . . ?
H84G C84A H84I 109.5 . . ?
H84H C84A H84I 109.5 . . ?
C20B N1B C1B 125.53(18) . . ?
C20B N1B C25B 116.52(18) . . ?
C1B N1B C25B 117.74(18) . . ?
C10B N2B C11B 125.26(18) . . ?
C10B N2B C55B 119.48(18) . . ?
C11B N2B C55B 114.98(17) . . ?
O1B C1B N1B 120.7(2) . . ?
O1B C1B C2B 122.6(2) . . ?
N1B C1B C2B 116.74(19) . . ?
C3B C2B C21B 119.95(19) . . ?
C3B C2B C1B 119.7(2) . . ?
C21B C2B C1B 120.40(19) . . ?
C2B C3B C4B 120.5(2) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 121.7(2) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
C4B C5B C22B 118.99(19) . . ?
C4B C5B C6B 122.6(2) . . ?
C22B C5B C6B 118.40(19) . . ?
C7B C6B C23B 118.66(19) . . ?
C7B C6B C5B 121.7(2) . . ?
C23B C6B C5B 119.62(19) . . ?
C6B C7B C8B 121.3(2) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C9B C8B C7B 120.9(2) . . ?
C9B C8B H8B 119.6 . . ?
C7B C8B H8B 119.6 . . ?
C8B C9B C24B 119.8(2) . . ?
C8B C9B C10B 119.5(2) . . ?
C24B C9B C10B 120.7(2) . . ?
O2B C10B N2B 120.9(2) . . ?
O2B C10B C9B 122.6(2) . . ?
N2B C10B C9B 116.48(19) . . ?
O3B C11B N2B 120.46(19) . . ?
O3B C11B C12B 123.1(2) . . ?
N2B C11B C12B 116.40(19) . . ?
C13B C12B C24B 120.41(19) . . ?
C13B C12B C11B 118.9(2) . . ?
C24B C12B C11B 120.64(19) . . ?
C12B C13B C14B 120.0(2) . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 121.8(2) . . ?
C15B C14B H14B 119.1 . . ?
C13B C14B H14B 119.1 . . ?
C14B C15B C23B 118.88(19) . . ?
C14B C15B C16B 122.26(19) . . ?
C23B C15B C16B 118.86(19) . . ?
C17B C16B C22B 118.88(19) . . ?
C17B C16B C15B 121.7(2) . . ?
C22B C16B C15B 119.43(19) . . ?
C16B C17B C18B 121.6(2) . . ?
C16B C17B H17B 119.2 . . ?
C18B C17B H17B 119.2 . . ?
C19B C18B C17B 120.5(2) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C18B C19B C21B 119.9(2) . . ?
C18B C19B C20B 119.1(2) . . ?
C21B C19B C20B 121.01(19) . . ?
O4B C20B N1B 121.0(2) . . ?
O4B C20B C19B 122.7(2) . . ?
N1B C20B C19B 116.21(19) . . ?
C19B C21B C2B 120.03(19) . . ?
C19B C21B C22B 120.10(19) . . ?
C2B C21B C22B 119.86(19) . . ?
C16B C22B C21B 119.05(19) . . ?
C16B C22B C5B 121.94(19) . . ?
C21B C22B C5B 119.00(19) . . ?
C6B C23B C24B 119.36(19) . . ?
C6B C23B C15B 121.59(19) . . ?
C24B C23B C15B 119.05(19) . . ?
C12B C24B C9B 120.28(19) . . ?
C12B C24B C23B 119.77(19) . . ?
C9B C24B C23B 120.0(2) . . ?
C30B C25B C26B 122.8(2) . . ?
C30B C25B N1B 120.0(2) . . ?
C26B C25B N1B 117.1(2) . . ?
C25B C26B C27B 118.1(2) . . ?
C25B C26B C31B 121.5(2) . . ?
C27B C26B C31B 120.4(2) . . ?
C28B C27B C26B 120.2(2) . . ?
C28B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?
C29B C28B C27B 120.8(2) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 121.0(2) . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B H29B 119.5 . . ?
C25B C30B C29B 117.2(2) . . ?
C25B C30B C43B 123.7(2) . . ?
C29B C30B C43B 119.0(2) . . ?
C32B C31B C36B 116.8(3) . . ?
C32B C31B C26B 121.9(2) . . ?
C36B C31B C26B 121.3(2) . . ?
C31B C32B C33B 121.5(3) . . ?
C31B C32B H32B 119.3 . . ?
C33B C32B H32B 119.3 . . ?
C34B C33B C32B 121.4(3) . . ?
C34B C33B H33B 119.3 . . ?
C32B C33B H33B 119.3 . . ?
C35B C34B C33B 117.0(3) . . ?
C35B C34B C37B 119.2(2) . . ?
C33B C34B C37B 123.8(3) . . ?
C34B C35B C36B 122.2(3) . . ?
C34B C35B H35B 118.9 . . ?
C36B C35B H35B 118.9 . . ?
C35B C36B C31B 121.0(3) . . ?
C35B C36B H36B 119.5 . . ?
C31B C36B H36B 119.5 . . ?
C34B C37B C38B 116.9(2) . . ?
C34B C37B H37A 108.1 . . ?
C38B C37B H37A 108.1 . . ?
C34B C37B H37B 108.1 . . ?
C38B C37B H37B 108.1 . . ?
H37A C37B H37B 107.3 . . ?
C37B C38B C39B 111.5(2) . . ?
C37B C38B H38A 109.3 . . ?
C39B C38B H38A 109.3 . . ?
C37B C38B H38B 109.3 . . ?
C39B C38B H38B 109.3 . . ?
H38A C38B H38B 108.0 . . ?
C40B C39B C38B 113.8(2) . . ?
C40B C39B H39A 108.8 . . ?
C38B C39B H39A 108.8 . . ?
C40B C39B H39B 108.8 . . ?
C38B C39B H39B 108.8 . . ?
H39A C39B H39B 107.7 . . ?
C39B C40B C41B 115.3(2) . . ?
C39B C40B H40A 108.4 . . ?
C41B C40B H40A 108.4 . . ?
C39B C40B H40B 108.4 . . ?
C41B C40B H40B 108.4 . . ?
H40A C40B H40B 107.5 . . ?
C42B C41B C40B 113.9(2) . . ?
C42B C41B H41A 108.8 . . ?
C40B C41B H41A 108.8 . . ?
C42B C41B H41B 108.8 . . ?
C40B C41B H41B 108.8 . . ?
H41A C41B H41B 107.7 . . ?
C41B C42B H42A 109.5 . . ?
C41B C42B H42B 109.5 . . ?
H42A C42B H42B 109.5 . . ?
C41B C42B H42C 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
C48B C43B C44B 117.4(2) . . ?
C48B C43B C30B 118.4(2) . . ?
C44B C43B C30B 124.2(2) . . ?
C45B C44B C43B 120.4(2) . . ?
C45B C44B H44B 119.8 . . ?
C43B C44B H44B 119.8 . . ?
C44B C45B C46B 121.6(2) . . ?
C44B C45B H45B 119.2 . . ?
C46B C45B H45B 119.2 . . ?
C47B C46B C45B 117.9(2) . . ?
C47B C46B C49B 120.1(2) . . ?
C45B C46B C49B 122.0(2) . . ?
C48B C47B C46B 120.5(2) . . ?
C48B C47B H47B 119.7 . . ?
C46B C47B H47B 119.7 . . ?
C47B C48B C43B 122.1(2) . . ?
C47B C48B H48B 119.0 . . ?
C43B C48B H48B 119.0 . . ?
C46B C49B C50B 115.5(2) . . ?
C46B C49B H49A 108.4 . . ?
C50B C49B H49A 108.4 . . ?
C46B C49B H49B 108.4 . . ?
C50B C49B H49B 108.4 . . ?
H49A C49B H49B 107.5 . . ?
C51F C50B C49B 118.7(5) . . ?
C49B C50B C51B 109.3(3) . . ?
C49B C50B H50A 109.8 . . ?
C51B C50B H50A 109.8 . . ?
C49B C50B H50B 109.8 . . ?
C51B C50B H50B 109.8 . . ?
H50A C50B H50B 108.3 . . ?
C51F C50B H50C 107.6 . . ?
C49B C50B H50C 107.6 . . ?
C51F C50B H50D 107.6 . . ?
C49B C50B H50D 107.6 . . ?
H50C C50B H50D 107.1 . . ?
C50B C51B C52B 120.7(5) . . ?
C50B C51B H51A 107.1 . . ?
C52B C51B H51A 107.1 . . ?
C50B C51B H51B 107.1 . . ?
C52B C51B H51B 107.1 . . ?
H51A C51B H51B 106.8 . . ?
C53B C52B C51B 114.5(6) . . ?
C53B C52B H52A 108.6 . . ?
C51B C52B H52A 108.6 . . ?
C53B C52B H52B 108.6 . . ?
C51B C52B H52B 108.6 . . ?
H52A C52B H52B 107.6 . . ?
C52B C53B C54B 112.4(4) . . ?
C52B C53B H53A 109.1 . . ?
C54B C53B H53A 109.1 . . ?
C52B C53B H53B 109.1 . . ?
C54B C53B H53B 109.1 . . ?
H53A C53B H53B 107.8 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
H54A C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C50B C51F C52F 104.8(6) . . ?
C50B C51F H51C 110.8 . . ?
C52F C51F H51C 110.8 . . ?
C50B C51F H51D 110.8 . . ?
C52F C51F H51D 110.8 . . ?
H51C C51F H51D 108.9 . . ?
C53F C52F C51F 103.8(6) . . ?
C53F C52F H52C 111.0 . . ?
C51F C52F H52C 111.0 . . ?
C53F C52F H52D 111.0 . . ?
C51F C52F H52D 111.0 . . ?
H52C C52F H52D 109.0 . . ?
C52F C53F C54F 113.4(8) . . ?
C52F C53F H53C 108.9 . . ?
C54F C53F H53C 108.9 . . ?
C52F C53F H53D 108.9 . . ?
C54F C53F H53D 108.9 . . ?
H53C C53F H53D 107.7 . . ?
C53F C54F H54D 109.5 . . ?
C53F C54F H54E 109.5 . . ?
H54D C54F H54E 109.5 . . ?
C53F C54F H54F 109.5 . . ?
H54D C54F H54F 109.5 . . ?
H54E C54F H54F 109.5 . . ?
C56B C55B C60B 122.2(2) . . ?
C56B C55B N2B 117.33(19) . . ?
C60B C55B N2B 120.08(19) . . ?
C57B C56B C55B 118.1(2) . . ?
C57B C56B C73B 119.2(2) . . ?
C55B C56B C73B 122.77(19) . . ?
C58B C57B C56B 120.9(2) . . ?
C58B C57B H57B 119.5 . . ?
C56B C57B H57B 119.5 . . ?
C59B C58B C57B 120.0(2) . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C60B 121.0(2) . . ?
C58B C59B H59B 119.5 . . ?
C60B C59B H59B 119.5 . . ?
C55B C60B C59B 117.8(2) . . ?
C55B C60B C61B 124.77(19) . . ?
C59B C60B C61B 117.4(2) . . ?
C66B C61B C62B 118.1(2) . . ?
C66B C61B C60B 123.3(2) . . ?
C62B C61B C60B 118.3(2) . . ?
C63B C62B C61B 121.4(2) . . ?
C63B C62B H62B 119.3 . . ?
C61B C62B H62B 119.3 . . ?
C62B C63B C64B 120.8(2) . . ?
C62B C63B H63B 119.6 . . ?
C64B C63B H63B 119.6 . . ?
C65B C64B C63B 118.0(2) . . ?
C65B C64B C67B 121.3(2) . . ?
C63B C64B C67B 120.7(2) . . ?
C64B C65B C66B 121.5(2) . . ?
C64B C65B H65B 119.3 . . ?
C66B C65B H65B 119.3 . . ?
C61B C66B C65B 120.1(2) . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C64B C67B C68F 106.6(4) . . ?
C64B C67B C68B 115.4(2) . . ?
C64B C67B H67A 108.4 . . ?
C68B C67B H67A 108.4 . . ?
C64B C67B H67B 108.4 . . ?
C68B C67B H67B 108.4 . . ?
H67A C67B H67B 107.5 . . ?
C64B C67B H67C 110.4 . . ?
C68F C67B H67C 110.4 . . ?
C64B C67B H67D 110.4 . . ?
C68F C67B H67D 110.4 . . ?
H67C C67B H67D 108.6 . . ?
C69B C68B C67B 113.2(2) . . ?
C69B C68B H68A 108.9 . . ?
C67B C68B H68A 108.9 . . ?
C69B C68B H68B 108.9 . . ?
C67B C68B H68B 108.9 . . ?
H68A C68B H68B 107.7 . . ?
C68B C69B C70B 114.0(3) . . ?
C68B C69B H69A 108.8 . . ?
C70B C69B H69A 108.8 . . ?
C68B C69B H69B 108.8 . . ?
C70B C69B H69B 108.8 . . ?
H69A C69B H69B 107.6 . . ?
C69B C70B C71B 114.5(3) . . ?
C69B C70B H70A 108.6 . . ?
C71B C70B H70A 108.6 . . ?
C69B C70B H70B 108.6 . . ?
C71B C70B H70B 108.6 . . ?
H70A C70B H70B 107.6 . . ?
C72B C71B C70B 114.7(4) . . ?
C72B C71B H71A 108.6 . . ?
C70B C71B H71A 108.6 . . ?
C72B C71B H71B 108.6 . . ?
C70B C71B H71B 108.6 . . ?
H71A C71B H71B 107.6 . . ?
C71B C72B H72A 109.5 . . ?
C71B C72B H72B 109.5 . . ?
H72A C72B H72B 109.5 . . ?
C71B C72B H72C 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C69F C68F C67B 111.1(9) . . ?
C69F C68F H68C 109.4 . . ?
C67B C68F H68C 109.4 . . ?
C69F C68F H68D 109.4 . . ?
C67B C68F H68D 109.4 . . ?
H68C C68F H68D 108.0 . . ?
C70F C69F C68F 114.4(10) . . ?
C70F C69F H69C 108.7 . . ?
C68F C69F H69C 108.7 . . ?
C70F C69F H69D 108.7 . . ?
C68F C69F H69D 108.7 . . ?
H69C C69F H69D 107.6 . . ?
C69F C70F C71F 115.3(11) . . ?
C69F C70F H70C 108.5 . . ?
C71F C70F H70C 108.5 . . ?
C69F C70F H70D 108.5 . . ?
C71F C70F H70D 108.5 . . ?
H70C C70F H70D 107.5 . . ?
C70F C71F C72F 107.2(16) . . ?
C70F C71F H71C 110.3 . . ?
C72F C71F H71C 110.3 . . ?
C70F C71F H71D 110.3 . . ?
C72F C71F H71D 110.3 . . ?
H71C C71F H71D 108.5 . . ?
C71F C72F H72D 109.5 . . ?
C71F C72F H72E 109.5 . . ?
H72D C72F H72E 109.5 . . ?
C71F C72F H72F 109.5 . . ?
H72D C72F H72F 109.5 . . ?
H72E C72F H72F 109.5 . . ?
C74B C73B C78B 117.9(2) . . ?
C74B C73B C56B 121.0(2) . . ?
C78B C73B C56B 121.0(2) . . ?
C75B C74B C73B 121.0(2) . . ?
C75B C74B H74B 119.5 . . ?
C73B C74B H74B 119.5 . . ?
C74B C75B C76B 121.5(2) . . ?
C74B C75B H75B 119.3 . . ?
C76B C75B H75B 119.3 . . ?
C77B C76B C75B 117.4(2) . . ?
C77B C76B C79B 121.2(2) . . ?
C75B C76B C79B 121.3(2) . . ?
C76B C77B C78B 121.4(2) . . ?
C76B C77B H77B 119.3 . . ?
C78B C77B H77B 119.3 . . ?
C73B C78B C77B 120.7(2) . . ?
C73B C78B H78B 119.6 . . ?
C77B C78B H78B 119.6 . . ?
C76B C79B C80B 114.84(19) . . ?
C76B C79B H79A 108.6 . . ?
C80B C79B H79A 108.6 . . ?
C76B C79B H79B 108.6 . . ?
C80B C79B H79B 108.6 . . ?
H79A C79B H79B 107.5 . . ?
C81B C80B C79B 114.8(2) . . ?
C81B C80B H80A 108.6 . . ?
C79B C80B H80A 108.6 . . ?
C81B C80B H80B 108.6 . . ?
C79B C80B H80B 108.6 . . ?
H80A C80B H80B 107.5 . . ?
C80B C81B C82B 113.1(2) . . ?
C80B C81B H81A 109.0 . . ?
C82B C81B H81A 109.0 . . ?
C80B C81B H81B 109.0 . . ?
C82B C81B H81B 109.0 . . ?
H81A C81B H81B 107.8 . . ?
C83B C82B C81B 114.7(2) . . ?
C83B C82B H82A 108.6 . . ?
C81B C82B H82A 108.6 . . ?
C83B C82B H82B 108.6 . . ?
C81B C82B H82B 108.6 . . ?
H82A C82B H82B 107.6 . . ?
C82B C83B C84B 113.1(2) . . ?
C82B C83B H83A 109.0 . . ?
C84B C83B H83A 109.0 . . ?
C82B C83B H83B 109.0 . . ?
C84B C83B H83B 109.0 . . ?
H83A C83B H83B 107.8 . . ?
C83B C84B H84A 109.5 . . ?
C83B C84B H84B 109.5 . . ?
H84A C84B H84B 109.5 . . ?
C83B C84B H84C 109.5 . . ?
H84A C84B H84C 109.5 . . ?
H84B C84B H84C 109.5 . . ?
C1C N1C C20C 124.73(18) . . ?
C1C N1C C25C 118.62(18) . . ?
C20C N1C C25C 116.55(17) . . ?
C10C N2C C11C 125.0(2) . . ?
C10C N2C C55C 117.60(19) . . ?
C11C N2C C55C 117.3(2) . . ?
O1C C1C N1C 120.5(2) . . ?
O1C C1C C2C 122.92(19) . . ?
N1C C1C C2C 116.57(19) . . ?
C3C C2C C21C 119.8(2) . . ?
C3C C2C C1C 119.3(2) . . ?
C21C C2C C1C 120.86(19) . . ?
C2C C3C C4C 120.5(2) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C5C C4C C3C 121.8(2) . . ?
C5C C4C H4C 119.1 . . ?
C3C C4C H4C 119.1 . . ?
C4C C5C C22C 118.7(2) . . ?
C4C C5C C6C 122.02(19) . . ?
C22C C5C C6C 119.22(19) . . ?
C7C C6C C23C 118.6(2) . . ?
C7C C6C C5C 122.1(2) . . ?
C23C C6C C5C 119.27(19) . . ?
C6C C7C C8C 121.9(2) . . ?
C6C C7C H7C 119.1 . . ?
C8C C7C H7C 119.1 . . ?
C9C C8C C7C 120.4(2) . . ?
C9C C8C H8C 119.8 . . ?
C7C C8C H8C 119.8 . . ?
C8C C9C C24C 119.8(2) . . ?
C8C C9C C10C 119.8(2) . . ?
C24C C9C C10C 120.4(2) . . ?
O2C C10C N2C 120.3(2) . . ?
O2C C10C C9C 122.7(2) . . ?
N2C C10C C9C 117.0(2) . . ?
O3C C11C N2C 120.2(2) . . ?
O3C C11C C12C 123.0(2) . . ?
N2C C11C C12C 116.7(2) . . ?
C13C C12C C24C 119.5(2) . . ?
C13C C12C C11C 119.4(2) . . ?
C24C C12C C11C 121.1(2) . . ?
C12C C13C C14C 120.7(2) . . ?
C12C C13C H13C 119.7 . . ?
C14C C13C H13C 119.7 . . ?
C15C C14C C13C 121.7(2) . . ?
C15C C14C H14C 119.2 . . ?
C13C C14C H14C 119.2 . . ?
C14C C15C C23C 118.6(2) . . ?
C14C C15C C16C 122.1(2) . . ?
C23C C15C C16C 119.2(2) . . ?
C17C C16C C22C 118.6(2) . . ?
C17C C16C C15C 122.3(2) . . ?
C22C C16C C15C 119.05(19) . . ?
C16C C17C C18C 121.7(2) . . ?
C16C C17C H17C 119.2 . . ?
C18C C17C H17C 119.2 . . ?
C19C C18C C17C 120.9(2) . . ?
C19C C18C H18C 119.6 . . ?
C17C C18C H18C 119.6 . . ?
C18C C19C C21C 119.6(2) . . ?
C18C C19C C20C 120.08(19) . . ?
C21C C19C C20C 120.3(2) . . ?
O4C C20C N1C 120.3(2) . . ?
O4C C20C C19C 122.6(2) . . ?
N1C C20C C19C 117.11(18) . . ?
C2C C21C C19C 120.0(2) . . ?
C2C C21C C22C 120.01(19) . . ?
C19C C21C C22C 120.0(2) . . ?
C21C C22C C16C 119.29(19) . . ?
C21C C22C C5C 119.09(19) . . ?
C16C C22C C5C 121.6(2) . . ?
C24C C23C C6C 119.21(19) . . ?
C24C C23C C15C 119.2(2) . . ?
C6C C23C C15C 121.5(2) . . ?
C12C C24C C9C 119.7(2) . . ?
C12C C24C C23C 120.2(2) . . ?
C9C C24C C23C 120.1(2) . . ?
C30C C25C C26C 121.8(2) . . ?
C30C C25C N1C 120.26(19) . . ?
C26C C25C N1C 117.72(19) . . ?
C27C C26C C25C 118.4(2) . . ?
C27C C26C C31C 118.4(2) . . ?
C25C C26C C31C 123.18(19) . . ?
C28C C27C C26C 120.6(2) . . ?
C28C C27C H27C 119.7 . . ?
C26C C27C H27C 119.7 . . ?
C29C C28C C27C 120.2(2) . . ?
C29C C28C H28C 119.9 . . ?
C27C C28C H28C 119.9 . . ?
C28C C29C C30C 120.6(2) . . ?
C28C C29C H29C 119.7 . . ?
C30C C29C H29C 119.7 . . ?
C25C C30C C29C 118.5(2) . . ?
C25C C30C C43C 123.3(2) . . ?
C29C C30C C43C 118.2(2) . . ?
C32C C31C C36C 117.8(2) . . ?
C32C C31C C26C 123.0(2) . . ?
C36C C31C C26C 118.9(2) . . ?
C33C C32C C31C 120.6(2) . . ?
C33C C32C H32C 119.7 . . ?
C31C C32C H32C 119.7 . . ?
C32C C33C C34C 121.4(2) . . ?
C32C C33C H33C 119.3 . . ?
C34C C33C H33C 119.3 . . ?
C35C C34C C33C 117.8(2) . . ?
C35C C34C C37C 119.5(2) . . ?
C33C C34C C37C 122.7(2) . . ?
C36C C35C C34C 121.1(2) . . ?
C36C C35C H35C 119.5 . . ?
C34C C35C H35C 119.5 . . ?
C35C C36C C31C 121.2(2) . . ?
C35C C36C H36C 119.4 . . ?
C31C C36C H36C 119.4 . . ?
C34C C37C C38C 116.0(2) . . ?
C34C C37C H37C 108.3 . . ?
C38C C37C H37C 108.3 . . ?
C34C C37C H37D 108.3 . . ?
C38C C37C H37D 108.3 . . ?
H37C C37C H37D 107.4 . . ?
C39C C38C C37C 116.2(3) . . ?
C37C C38C C39G 105.0(5) . . ?
C39C C38C H38C 108.2 . . ?
C37C C38C H38C 108.2 . . ?
C39C C38C H38D 108.2 . . ?
C37C C38C H38D 108.2 . . ?
H38C C38C H38D 107.4 . . ?
C37C C38C H38E 110.8 . . ?
C39G C38C H38E 110.8 . . ?
C37C C38C H38F 110.8 . . ?
C39G C38C H38F 110.8 . . ?
H38E C38C H38F 108.8 . . ?
C40C C39C C38C 113.8(4) . . ?
C40C C39C H39C 108.8 . . ?
C38C C39C H39C 108.8 . . ?
C40C C39C H39D 108.8 . . ?
C38C C39C H39D 108.8 . . ?
H39C C39C H39D 107.7 . . ?
C41C C40C C39C 113.6(4) . . ?
C41C C40C H40C 108.8 . . ?
C39C C40C H40C 108.8 . . ?
C41C C40C H40D 108.8 . . ?
C39C C40C H40D 108.8 . . ?
H40C C40C H40D 107.7 . . ?
C40C C41C C42C 112.1(5) . . ?
C40C C41C H41C 109.2 . . ?
C42C C41C H41C 109.2 . . ?
C40C C41C H41D 109.2 . . ?
C42C C41C H41D 109.2 . . ?
H41C C41C H41D 107.9 . . ?
C41C C42C H42D 109.5 . . ?
C41C C42C H42E 109.5 . . ?
H42D C42C H42E 109.5 . . ?
C41C C42C H42F 109.5 . . ?
H42D C42C H42F 109.5 . . ?
H42E C42C H42F 109.5 . . ?
C40G C39G C38C 120.3(8) . . ?
C40G C39G H39E 107.2 . . ?
C38C C39G H39E 107.2 . . ?
C40G C39G H39F 107.2 . . ?
C38C C39G H39F 107.2 . . ?
H39E C39G H39F 106.9 . . ?
C41G C40G C39G 115.3(10) . . ?
C41G C40G H40E 108.5 . . ?
C39G C40G H40E 108.5 . . ?
C41G C40G H40F 108.5 . . ?
C39G C40G H40F 108.5 . . ?
H40E C40G H40F 107.5 . . ?
C42G C41G C40G 107.8(11) . . ?
C42G C41G H41E 110.2 . . ?
C40G C41G H41E 110.2 . . ?
C42G C41G H41F 110.2 . . ?
C40G C41G H41F 110.2 . . ?
H41E C41G H41F 108.5 . . ?
C41G C42G H42G 109.5 . . ?
C41G C42G H42H 109.5 . . ?
H42G C42G H42H 109.5 . . ?
C41G C42G H42I 109.5 . . ?
H42G C42G H42I 109.5 . . ?
H42H C42G H42I 109.5 . . ?
C48C C43C C44C 118.1(2) . . ?
C48C C43C C30C 123.1(2) . . ?
C44C C43C C30C 118.73(19) . . ?
C45C C44C C43C 121.2(2) . . ?
C45C C44C H44C 119.4 . . ?
C43C C44C H44C 119.4 . . ?
C44C C45C C46C 121.2(2) . . ?
C44C C45C H45C 119.4 . . ?
C46C C45C H45C 119.4 . . ?
C47C C46C C45C 117.3(2) . . ?
C47C C46C C49C 121.6(2) . . ?
C45C C46C C49C 121.1(2) . . ?
C48C C47C C46C 121.5(2) . . ?
C48C C47C H47C 119.2 . . ?
C46C C47C H47C 119.2 . . ?
C43C C48C C47C 120.7(2) . . ?
C43C C48C H48C 119.7 . . ?
C47C C48C H48C 119.7 . . ?
C50C C49C C46C 115.6(2) . . ?
C50C C49C H49C 108.4 . . ?
C46C C49C H49C 108.4 . . ?
C50C C49C H49D 108.4 . . ?
C46C C49C H49D 108.4 . . ?
H49C C49C H49D 107.5 . . ?
C51C C50C C49C 115.3(2) . . ?
C51C C50C H50E 108.4 . . ?
C49C C50C H50E 108.4 . . ?
C51C C50C H50F 108.4 . . ?
C49C C50C H50F 108.4 . . ?
H50E C50C H50F 107.5 . . ?
C52C C51C C50C 116.6(2) . . ?
C52C C51C H51E 108.1 . . ?
C50C C51C H51E 108.1 . . ?
C52C C51C H51F 108.1 . . ?
C50C C51C H51F 108.1 . . ?
H51E C51C H51F 107.3 . . ?
C51C C52C C53C 115.7(2) . . ?
C51C C52C H52E 108.4 . . ?
C53C C52C H52E 108.4 . . ?
C51C C52C H52F 108.4 . . ?
C53C C52C H52F 108.4 . . ?
H52E C52C H52F 107.4 . . ?
C54C C53C C52C 118.0(3) . . ?
C54C C53C H53E 107.8 . . ?
C52C C53C H53E 107.8 . . ?
C54C C53C H53F 107.8 . . ?
C52C C53C H53F 107.8 . . ?
H53E C53C H53F 107.1 . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
H54G C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
C56C C55C C60C 123.5(2) . . ?
C56C C55C N2C 117.9(3) . . ?
C60C C55C N2C 118.5(3) . . ?
C55C C56C C57C 117.7(3) . . ?
C55C C56C C73C 122.3(2) . . ?
C57C C56C C73C 119.8(3) . . ?
C58C C57C C56C 120.0(3) . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C59C C58C C57C 121.3(3) . . ?
C59C C58C H58C 119.4 . . ?
C57C C58C H58C 119.4 . . ?
C58C C59C C60C 120.6(3) . . ?
C58C C59C H59C 119.7 . . ?
C60C C59C H59C 119.7 . . ?
C55C C60C C59C 116.8(3) . . ?
C55C C60C C61C 123.4(2) . . ?
C59C C60C C61C 119.7(3) . . ?
C62C C61C C66C 116.8(3) . . ?
C62C C61C C60C 123.4(3) . . ?
C66C C61C C60C 119.8(3) . . ?
C63C C62C C61C 121.2(3) . . ?
C63C C62C H62C 119.4 . . ?
C61C C62C H62C 119.4 . . ?
C62C C63C C64C 122.0(3) . . ?
C62C C63C H63C 119.0 . . ?
C64C C63C H63C 119.0 . . ?
C63C C64C C65C 116.9(3) . . ?
C63C C64C C67C 122.4(3) . . ?
C65C C64C C67C 120.7(3) . . ?
C66C C65C C64C 121.2(3) . . ?
C66C C65C H65C 119.4 . . ?
C64C C65C H65C 119.4 . . ?
C65C C66C C61C 121.7(3) . . ?
C65C C66C H66C 119.2 . . ?
C61C C66C H66C 119.2 . . ?
C64C C67C C68C 114.1(3) . . ?
C64C C67C H67E 108.7 . . ?
C68C C67C H67E 108.7 . . ?
C64C C67C H67F 108.7 . . ?
C68C C67C H67F 108.7 . . ?
H67E C67C H67F 107.6 . . ?
C67C C68C C69C 113.0(3) . . ?
C67C C68C H68E 109.0 . . ?
C69C C68C H68E 109.0 . . ?
C67C C68C H68F 109.0 . . ?
C69C C68C H68F 109.0 . . ?
H68E C68C H68F 107.8 . . ?
C68C C69C C70C 105.0(4) . . ?
C68C C69C C70G 120.5(4) . . ?
C68C C69C H69E 110.7 . . ?
C70C C69C H69E 110.7 . . ?
C68C C69C H69F 110.7 . . ?
C70C C69C H69F 110.7 . . ?
H69E C69C H69F 108.8 . . ?
C68C C69C H69G 107.2 . . ?
C70G C69C H69G 107.2 . . ?
C68C C69C H69H 107.2 . . ?
C70G C69C H69H 107.2 . . ?
H69G C69C H69H 106.8 . . ?
C71C C70C C69C 109.4(6) . . ?
C71C C70C H70E 109.8 . . ?
C69C C70C H70E 109.8 . . ?
C71C C70C H70F 109.8 . . ?
C69C C70C H70F 109.8 . . ?
H70E C70C H70F 108.2 . . ?
C70C C71C C72C 112.3(7) . . ?
C70C C71C H71E 109.1 . . ?
C72C C71C H71E 109.1 . . ?
C70C C71C H71F 109.1 . . ?
C72C C71C H71F 109.1 . . ?
H71E C71C H71F 107.9 . . ?
C71C C72C H72G 109.5 . . ?
C71C C72C H72H 109.5 . . ?
H72G C72C H72H 109.5 . . ?
C71C C72C H72I 109.5 . . ?
H72G C72C H72I 109.5 . . ?
H72H C72C H72I 109.5 . . ?
C71G C70G C69C 119.0(7) . . ?
C71G C70G H70G 107.6 . . ?
C69C C70G H70G 107.6 . . ?
C71G C70G H70H 107.6 . . ?
C69C C70G H70H 107.6 . . ?
H70G C70G H70H 107.0 . . ?
C70G C71G C72G 114.0(7) . . ?
C70G C71G H71G 108.7 . . ?
C72G C71G H71G 108.7 . . ?
C70G C71G H71H 108.7 . . ?
C72G C71G H71H 108.7 . . ?
H71G C71G H71H 107.6 . . ?
C71G C72G H72J 109.5 . . ?
C71G C72G H72K 109.5 . . ?
H72J C72G H72K 109.5 . . ?
C71G C72G H72L 109.5 . . ?
H72J C72G H72L 109.5 . . ?
H72K C72G H72L 109.5 . . ?
C78C C73C C74C 117.3(3) . . ?
C78C C73C C56C 123.3(3) . . ?
C74C C73C C56C 119.3(3) . . ?
C75C C74C C73C 121.3(3) . . ?
C75C C74C H74C 119.3 . . ?
C73C C74C H74C 119.3 . . ?
C74C C75C C76C 121.1(3) . . ?
C74C C75C H75C 119.4 . . ?
C76C C75C H75C 119.4 . . ?
C77C C76C C75C 116.8(3) . . ?
C77C C76C C79C 123.2(3) . . ?
C75C C76C C79C 120.0(3) . . ?
C76C C77C C78C 122.2(3) . . ?
C76C C77C H77C 118.9 . . ?
C78C C77C H77C 118.9 . . ?
C77C C78C C73C 121.2(3) . . ?
C77C C78C H78C 119.4 . . ?
C73C C78C H78C 119.4 . . ?
C76C C79C C80C 113.3(2) . . ?
C76C C79C H79C 108.9 . . ?
C80C C79C H79C 108.9 . . ?
C76C C79C H79D 108.9 . . ?
C80C C79C H79D 108.9 . . ?
H79C C79C H79D 107.7 . . ?
C79C C80C C81C 114.3(3) . . ?
C79C C80C H80C 108.7 . . ?
C81C C80C H80C 108.7 . . ?
C79C C80C H80D 108.7 . . ?
C81C C80C H80D 108.7 . . ?
H80C C80C H80D 107.6 . . ?
C80C C81C C82C 114.4(3) . . ?
C80C C81C H81C 108.7 . . ?
C82C C81C H81C 108.7 . . ?
C80C C81C H81D 108.7 . . ?
C82C C81C H81D 108.7 . . ?
H81C C81C H81D 107.6 . . ?
C83C C82C C81C 114.5(3) . . ?
C83C C82C H82C 108.6 . . ?
C81C C82C H82C 108.6 . . ?
C83C C82C H82D 108.6 . . ?
C81C C82C H82D 108.6 . . ?
H82C C82C H82D 107.6 . . ?
C84C C83C C82C 112.7(3) . . ?
C84C C83C H83C 109.0 . . ?
C82C C83C H83C 109.0 . . ?
C84C C83C H83D 109.0 . . ?
C82C C83C H83D 109.0 . . ?
H83C C83C H83D 107.8 . . ?
C83C C84C H84D 109.5 . . ?
C83C C84C H84E 109.5 . . ?
H84D C84C H84E 109.5 . . ?
C83C C84C H84F 109.5 . . ?
H84D C84C H84F 109.5 . . ?
H84E C84C H84F 109.5 . . ?
C1D N1D C20D 125.27(19) . . ?
C1D N1D C25D 116.67(19) . . ?
C20D N1D C25D 117.73(18) . . ?
C11D N2D C10D 125.24(18) . . ?
C11D N2D C55D 117.55(18) . . ?
C10D N2D C55D 117.00(17) . . ?
O1D C1D N1D 120.9(2) . . ?
O1D C1D C2D 122.7(2) . . ?
N1D C1D C2D 116.3(2) . . ?
C3D C2D C21D 120.3(2) . . ?
C3D C2D C1D 119.1(2) . . ?
C21D C2D C1D 120.6(2) . . ?
C2D C3D C4D 120.4(2) . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D H3D 119.8 . . ?
C5D C4D C3D 121.6(2) . . ?
C5D C4D H4D 119.2 . . ?
C3D C4D H4D 119.2 . . ?
C4D C5D C22D 119.0(2) . . ?
C4D C5D C6D 121.9(2) . . ?
C22D C5D C6D 119.1(2) . . ?
C7D C6D C23D 118.8(2) . . ?
C7D C6D C5D 122.3(2) . . ?
C23D C6D C5D 118.9(2) . . ?
C6D C7D C8D 122.0(2) . . ?
C6D C7D H7D 119.0 . . ?
C8D C7D H7D 119.0 . . ?
C9D C8D C7D 120.0(2) . . ?
C9D C8D H8D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C8D C9D C24D 120.2(2) . . ?
C8D C9D C10D 119.2(2) . . ?
C24D C9D C10D 120.6(2) . . ?
O2D C10D N2D 120.58(19) . . ?
O2D C10D C9D 123.2(2) . . ?
N2D C10D C9D 116.27(19) . . ?
O3D C11D N2D 120.69(19) . . ?
O3D C11D C12D 122.8(2) . . ?
N2D C11D C12D 116.53(19) . . ?
C13D C12D C24D 120.17(19) . . ?
C13D C12D C11D 119.2(2) . . ?
C24D C12D C11D 120.65(19) . . ?
C12D C13D C14D 120.3(2) . . ?
C12D C13D H13D 119.9 . . ?
C14D C13D H13D 119.9 . . ?
C15D C14D C13D 121.5(2) . . ?
C15D C14D H14D 119.2 . . ?
C13D C14D H14D 119.2 . . ?
C14D C15D C23D 119.10(19) . . ?
C14D C15D C16D 122.0(2) . . ?
C23D C15D C16D 118.9(2) . . ?
C17D C16D C22D 118.9(2) . . ?
C17D C16D C15D 122.2(2) . . ?
C22D C16D C15D 118.84(19) . . ?
C16D C17D C18D 121.6(2) . . ?
C16D C17D H17D 119.2 . . ?
C18D C17D H17D 119.2 . . ?
C19D C18D C17D 120.6(2) . . ?
C19D C18D H18D 119.7 . . ?
C17D C18D H18D 119.7 . . ?
C18D C19D C21D 119.7(2) . . ?
C18D C19D C20D 120.2(2) . . ?
C21D C19D C20D 120.1(2) . . ?
O4D C20D N1D 120.7(2) . . ?
O4D C20D C19D 123.1(2) . . ?
N1D C20D C19D 116.3(2) . . ?
C2D C21D C19D 120.3(2) . . ?
C2D C21D C22D 119.7(2) . . ?
C19D C21D C22D 120.0(2) . . ?
C16D C22D C21D 119.0(2) . . ?
C16D C22D C5D 122.1(2) . . ?
C21D C22D C5D 118.9(2) . . ?
C6D C23D C24D 118.9(2) . . ?
C6D C23D C15D 122.05(19) . . ?
C24D C23D C15D 119.0(2) . . ?
C12D C24D C9D 120.19(19) . . ?
C12D C24D C23D 119.82(19) . . ?
C9D C24D C23D 120.0(2) . . ?
C30D C25D C26D 123.1(2) . . ?
C30D C25D N1D 117.3(2) . . ?
C26D C25D N1D 119.6(2) . . ?
C25D C26D C27D 116.9(2) . . ?
C25D C26D C31D 123.6(2) . . ?
C27D C26D C31D 119.5(2) . . ?
C28D C27D C26D 121.0(2) . . ?
C28D C27D H27D 119.5 . . ?
C26D C27D H27D 119.5 . . ?
C27D C28D C29D 120.6(2) . . ?
C27D C28D H28D 119.7 . . ?
C29D C28D H28D 119.7 . . ?
C28D C29D C30D 120.3(3) . . ?
C28D C29D H29D 119.8 . . ?
C30D C29D H29D 119.8 . . ?
C25D C30D C29D 118.0(2) . . ?
C25D C30D C43D 120.8(2) . . ?
C29D C30D C43D 121.2(2) . . ?
C36D C31D C32D 117.6(3) . . ?
C36D C31D C26D 120.0(2) . . ?
C32D C31D C26D 122.3(3) . . ?
C33D C32D C31D 121.0(3) . . ?
C33D C32D H32D 119.5 . . ?
C31D C32D H32D 119.5 . . ?
C32D C33D C34D 121.9(3) . . ?
C32D C33D H33D 119.1 . . ?
C34D C33D H33D 119.1 . . ?
C33D C34D C35D 117.5(3) . . ?
C33D C34D C37D 122.0(3) . . ?
C35D C34D C37D 120.5(3) . . ?
C36D C35D C34D 121.2(3) . . ?
C36D C35D H35D 119.4 . . ?
C34D C35D H35D 119.4 . . ?
C35D C36D C31D 120.8(3) . . ?
C35D C36D H36D 119.6 . . ?
C31D C36D H36D 119.6 . . ?
C38D C37D C34D 108.0(3) . . ?
C34D C37D C38H 118.9(3) . . ?
C38D C37D H37I 110.1 . . ?
C34D C37D H37I 110.1 . . ?
C38D C37D H37J 110.1 . . ?
C34D C37D H37J 110.1 . . ?
H37I C37D H37J 108.4 . . ?
C34D C37D H37K 107.6 . . ?
C38H C37D H37K 107.6 . . ?
C34D C37D H37L 107.6 . . ?
C38H C37D H37L 107.6 . . ?
H37K C37D H37L 107.0 . . ?
C37D C38D C39D 105.8(4) . . ?
C37D C38D H38K 110.6 . . ?
C39D C38D H38K 110.6 . . ?
C37D C38D H38L 110.6 . . ?
C39D C38D H38L 110.6 . . ?
H38K C38D H38L 108.7 . . ?
C40D C39D C38D 111.5(5) . . ?
C40D C39D H39K 109.3 . . ?
C38D C39D H39K 109.3 . . ?
C40D C39D H39L 109.3 . . ?
C38D C39D H39L 109.3 . . ?
H39K C39D H39L 108.0 . . ?
C39D C40D C41D 111.8(5) . . ?
C39D C40D H40K 109.3 . . ?
C41D C40D H40K 109.3 . . ?
C39D C40D H40L 109.3 . . ?
C41D C40D H40L 109.3 . . ?
H40K C40D H40L 107.9 . . ?
C42D C41D C40D 116.1(5) . . ?
C42D C41D H41K 108.3 . . ?
C40D C41D H41K 108.3 . . ?
C42D C41D H41L 108.3 . . ?
C40D C41D H41L 108.3 . . ?
H41K C41D H41L 107.4 . . ?
C41D C42D H42P 109.5 . . ?
C41D C42D H42Q 109.5 . . ?
H42P C42D H42Q 109.5 . . ?
C41D C42D H42R 109.5 . . ?
H42P C42D H42R 109.5 . . ?
H42Q C42D H42R 109.5 . . ?
C39H C38H C37D 119.5(5) . . ?
C39H C38H H38M 107.4 . . ?
C37D C38H H38M 107.4 . . ?
C39H C38H H38N 107.4 . . ?
C37D C38H H38N 107.4 . . ?
H38M C38H H38N 107.0 . . ?
C40H C39H C38H 118.4(5) . . ?
C40H C39H H39M 107.7 . . ?
C38H C39H H39M 107.7 . . ?
C40H C39H H39N 107.7 . . ?
C38H C39H H39N 107.7 . . ?
H39M C39H H39N 107.1 . . ?
C41H C40H C39H 114.4(6) . . ?
C41H C40H H40M 108.7 . . ?
C39H C40H H40M 108.7 . . ?
C41H C40H H40N 108.7 . . ?
C39H C40H H40N 108.7 . . ?
H40M C40H H40N 107.6 . . ?
C40H C41H C42H 114.3(10) . . ?
C40H C41H H41M 108.7 . . ?
C42H C41H H41M 108.7 . . ?
C40H C41H H41N 108.7 . . ?
C42H C41H H41N 108.7 . . ?
H41M C41H H41N 107.6 . . ?
C41H C42H H42S 109.5 . . ?
C41H C42H H42T 109.5 . . ?
H42S C42H H42T 109.5 . . ?
C41H C42H H42U 109.5 . . ?
H42S C42H H42U 109.5 . . ?
H42T C42H H42U 109.5 . . ?
C44D C43D C48D 118.1(2) . . ?
C44D C43D C30D 121.8(2) . . ?
C48D C43D C30D 120.0(2) . . ?
C45D C44D C43D 120.6(2) . . ?
C45D C44D H44D 119.7 . . ?
C43D C44D H44D 119.7 . . ?
C44D C45D C46D 121.4(2) . . ?
C44D C45D H45D 119.3 . . ?
C46D C45D H45D 119.3 . . ?
C45D C46D C47D 117.6(3) . . ?
C45D C46D C49D 120.5(2) . . ?
C47D C46D C49D 121.9(3) . . ?
C48D C47D C46D 121.2(3) . . ?
C48D C47D H47D 119.4 . . ?
C46D C47D H47D 119.4 . . ?
C47D C48D C43D 121.0(2) . . ?
C47D C48D H48D 119.5 . . ?
C43D C48D H48D 119.5 . . ?
C46D C49D C50D 115.4(2) . . ?
C46D C49D H49G 108.4 . . ?
C50D C49D H49G 108.4 . . ?
C46D C49D H49H 108.4 . . ?
C50D C49D H49H 108.4 . . ?
H49G C49D H49H 107.5 . . ?
C51D C50D C49D 112.8(3) . . ?
C51D C50D H50I 109.0 . . ?
C49D C50D H50I 109.0 . . ?
C51D C50D H50J 109.0 . . ?
C49D C50D H50J 109.0 . . ?
H50I C50D H50J 107.8 . . ?
C50D C51D C52D 114.3(3) . . ?
C50D C51D H51I 108.7 . . ?
C52D C51D H51I 108.7 . . ?
C50D C51D H51J 108.7 . . ?
C52D C51D H51J 108.7 . . ?
H51I C51D H51J 107.6 . . ?
C53D C52D C51D 117.8(3) . . ?
C53D C52D H52I 107.9 . . ?
C51D C52D H52I 107.9 . . ?
C53D C52D H52J 107.9 . . ?
C51D C52D H52J 107.9 . . ?
H52I C52D H52J 107.2 . . ?
C52D C53D C54D 114.7(4) . . ?
C52D C53D H53I 108.6 . . ?
C54D C53D H53I 108.6 . . ?
C52D C53D H53J 108.6 . . ?
C54D C53D H53J 108.6 . . ?
H53I C53D H53J 107.6 . . ?
C53D C54D H54M 109.5 . . ?
C53D C54D H54N 109.5 . . ?
H54M C54D H54N 109.5 . . ?
C53D C54D H54O 109.5 . . ?
H54M C54D H54O 109.5 . . ?
H54N C54D H54O 109.5 . . ?
C56D C55D C60D 122.5(2) . . ?
C56D C55D N2D 119.8(2) . . ?
C60D C55D N2D 117.7(2) . . ?
C55D C56D C57D 118.1(2) . . ?
C55D C56D C73D 123.88(19) . . ?
C57D C56D C73D 118.0(2) . . ?
C58D C57D C56D 120.4(2) . . ?
C58D C57D H57D 119.8 . . ?
C56D C57D H57D 119.8 . . ?
C59D C58D C57D 120.3(2) . . ?
C59D C58D H58D 119.8 . . ?
C57D C58D H58D 119.8 . . ?
C58D C59D C60D 120.8(2) . . ?
C58D C59D H59D 119.6 . . ?
C60D C59D H59D 119.6 . . ?
C55D C60D C59D 117.8(2) . . ?
C55D C60D C61D 122.6(2) . . ?
C59D C60D C61D 119.5(2) . . ?
C66D C61D C62D 118.0(2) . . ?
C66D C61D C60D 121.2(2) . . ?
C62D C61D C60D 120.6(2) . . ?
C63D C62D C61D 120.8(2) . . ?
C63D C62D H62D 119.6 . . ?
C61D C62D H62D 119.6 . . ?
C62D C63D C64D 121.7(2) . . ?
C62D C63D H63D 119.2 . . ?
C64D C63D H63D 119.2 . . ?
C65D C64D C63D 117.2(2) . . ?
C65D C64D C67D 122.6(2) . . ?
C63D C64D C67D 120.1(2) . . ?
C66D C65D C64D 121.4(2) . . ?
C66D C65D H65D 119.3 . . ?
C64D C65D H65D 119.3 . . ?
C61D C66D C65D 120.8(2) . . ?
C61D C66D H66D 119.6 . . ?
C65D C66D H66D 119.6 . . ?
C64D C67D C68D 116.8(2) . . ?
C64D C67D H67I 108.1 . . ?
C68D C67D H67I 108.1 . . ?
C64D C67D H67J 108.1 . . ?
C68D C67D H67J 108.1 . . ?
H67I C67D H67J 107.3 . . ?
C67D C68D C69D 111.5(2) . . ?
C67D C68D H68I 109.3 . . ?
C69D C68D H68I 109.3 . . ?
C67D C68D H68J 109.3 . . ?
C69D C68D H68J 109.3 . . ?
H68I C68D H68J 108.0 . . ?
C70D C69D C68D 116.3(3) . . ?
C70D C69D H69K 108.2 . . ?
C68D C69D H69K 108.2 . . ?
C70D C69D H69L 108.2 . . ?
C68D C69D H69L 108.2 . . ?
H69K C69D H69L 107.4 . . ?
C71D C70D C69D 114.3(3) . . ?
C71D C70D H70K 108.7 . . ?
C69D C70D H70K 108.7 . . ?
C71D C70D H70L 108.7 . . ?
C69D C70D H70L 108.7 . . ?
H70K C70D H70L 107.6 . . ?
C70D C71D C72D 113.0(4) . . ?
C70D C71D H71K 109.0 . . ?
C72D C71D H71K 109.0 . . ?
C70D C71D H71L 109.0 . . ?
C72D C71D H71L 109.0 . . ?
H71K C71D H71L 107.8 . . ?
C71D C72D H72P 109.5 . . ?
C71D C72D H72Q 109.5 . . ?
H72P C72D H72Q 109.5 . . ?
C71D C72D H72R 109.5 . . ?
H72P C72D H72R 109.5 . . ?
H72Q C72D H72R 109.5 . . ?
C78D C73D C74D 118.4(2) . . ?
C78D C73D C56D 118.8(2) . . ?
C74D C73D C56D 122.7(2) . . ?
C75D C74D C73D 119.9(2) . . ?
C75D C74D H74D 120.1 . . ?
C73D C74D H74D 120.1 . . ?
C74D C75D C76D 122.2(2) . . ?
C74D C75D H75D 118.9 . . ?
C76D C75D H75D 118.9 . . ?
C75D C76D C77D 117.5(2) . . ?
C75D C76D C79D 120.8(2) . . ?
C77D C76D C79D 121.7(2) . . ?
C78D C77D C76D 120.8(2) . . ?
C78D C77D H77D 119.6 . . ?
C76D C77D H77D 119.6 . . ?
C77D C78D C73D 121.2(2) . . ?
C77D C78D H78D 119.4 . . ?
C73D C78D H78D 119.4 . . ?
C76D C79D C80D 115.69(19) . . ?
C76D C79D H79G 108.4 . . ?
C80D C79D H79G 108.4 . . ?
C76D C79D H79H 108.4 . . ?
C80D C79D H79H 108.4 . . ?
H79G C79D H79H 107.4 . . ?
C81D C80D C79D 113.0(2) . . ?
C81D C80D H80G 109.0 . . ?
C79D C80D H80G 109.0 . . ?
C81D C80D H80H 109.0 . . ?
C79D C80D H80H 109.0 . . ?
H80G C80D H80H 107.8 . . ?
C80D C81D C82D 114.6(2) . . ?
C80D C81D H81G 108.6 . . ?
C82D C81D H81G 108.6 . . ?
C80D C81D H81H 108.6 . . ?
C82D C81D H81H 108.6 . . ?
H81G C81D H81H 107.6 . . ?
C83D C82D C81D 112.4(2) . . ?
C83D C82D H82G 109.1 . . ?
C81D C82D H82G 109.1 . . ?
C83D C82D H82H 109.1 . . ?
C81D C82D H82H 109.1 . . ?
H82G C82D H82H 107.8 . . ?
C82D C83D C84D 114.1(2) . . ?
C82D C83D H83G 108.7 . . ?
C84D C83D H83G 108.7 . . ?
C82D C83D H83H 108.7 . . ?
C84D C83D H83H 108.7 . . ?
H83G C83D H83H 107.6 . . ?
C83D C84D H84J 109.5 . . ?
C83D C84D H84K 109.5 . . ?
H84J C84D H84K 109.5 . . ?
C83D C84D H84L 109.5 . . ?
H84J C84D H84L 109.5 . . ?
H84K C84D H84L 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?

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
C20A N1A C1A O1A 177.5(2) . . . . ?
C25A N1A C1A O1A 2.9(3) . . . . ?
C20A N1A C1A C2A -3.5(3) . . . . ?
C25A N1A C1A C2A -178.11(19) . . . . ?
O1A C1A C2A C3A 3.6(3) . . . . ?
N1A C1A C2A C3A -175.4(2) . . . . ?
O1A C1A C2A C21A -175.9(2) . . . . ?
N1A C1A C2A C21A 5.2(3) . . . . ?
C21A C2A C3A C4A 1.0(3) . . . . ?
C1A C2A C3A C4A -178.4(2) . . . . ?
C2A C3A C4A C5A 1.1(4) . . . . ?
C3A C4A C5A C22A -2.0(3) . . . . ?
C3A C4A C5A C6A 177.7(2) . . . . ?
C4A C5A C6A C7A 1.2(3) . . . . ?
C22A C5A C6A C7A -179.1(2) . . . . ?
C4A C5A C6A C23A -178.9(2) . . . . ?
C22A C5A C6A C23A 0.8(3) . . . . ?
C23A C6A C7A C8A 1.5(3) . . . . ?
C5A C6A C7A C8A -178.6(2) . . . . ?
C6A C7A C8A C9A -0.5(3) . . . . ?
C7A C8A C9A C24A -1.5(3) . . . . ?
C7A C8A C9A C10A 178.0(2) . . . . ?
C11A N2A C10A O2A 177.2(2) . . . . ?
C55A N2A C10A O2A 2.6(3) . . . . ?
C11A N2A C10A C9A -3.4(3) . . . . ?
C55A N2A C10A C9A -178.09(18) . . . . ?
C8A C9A C10A O2A -2.6(3) . . . . ?
C24A C9A C10A O2A 176.8(2) . . . . ?
C8A C9A C10A N2A 178.02(19) . . . . ?
C24A C9A C10A N2A -2.5(3) . . . . ?
C10A N2A C11A O3A -174.8(2) . . . . ?
C55A N2A C11A O3A -0.2(3) . . . . ?
C10A N2A C11A C12A 7.0(3) . . . . ?
C55A N2A C11A C12A -178.42(18) . . . . ?
O3A C11A C12A C13A -2.4(3) . . . . ?
N2A C11A C12A C13A 175.7(2) . . . . ?
O3A C11A C12A C24A 177.0(2) . . . . ?
N2A C11A C12A C24A -4.9(3) . . . . ?
C24A C12A C13A C14A 0.9(3) . . . . ?
C11A C12A C13A C14A -179.7(2) . . . . ?
C12A C13A C14A C15A -1.1(4) . . . . ?
C13A C14A C15A C23A 0.3(3) . . . . ?
C13A C14A C15A C16A -178.7(2) . . . . ?
C14A C15A C16A C17A -0.8(3) . . . . ?
C23A C15A C16A C17A -179.8(2) . . . . ?
C14A C15A C16A C22A 179.4(2) . . . . ?
C23A C15A C16A C22A 0.4(3) . . . . ?
C22A C16A C17A C18A 0.5(3) . . . . ?
C15A C16A C17A C18A -179.3(2) . . . . ?
C16A C17A C18A C19A 0.6(3) . . . . ?
C17A C18A C19A C21A -0.6(3) . . . . ?
C17A C18A C19A C20A -179.85(19) . . . . ?
C1A N1A C20A O4A -179.9(2) . . . . ?
C25A N1A C20A O4A -5.2(3) . . . . ?
C1A N1A C20A C19A -0.2(3) . . . . ?
C25A N1A C20A C19A 174.54(18) . . . . ?
C18A C19A C20A O4A 1.5(3) . . . . ?
C21A C19A C20A O4A -177.8(2) . . . . ?
C18A C19A C20A N1A -178.25(19) . . . . ?
C21A C19A C20A N1A 2.5(3) . . . . ?
C18A C19A C21A C22A -0.5(3) . . . . ?
C20A C19A C21A C22A 178.80(19) . . . . ?
C18A C19A C21A C2A 179.9(2) . . . . ?
C20A C19A C21A C2A -0.8(3) . . . . ?
C3A C2A C21A C19A 177.5(2) . . . . ?
C1A C2A C21A C19A -3.1(3) . . . . ?
C3A C2A C21A C22A -2.2(3) . . . . ?
C1A C2A C21A C22A 177.28(19) . . . . ?
C19A C21A C22A C5A -178.38(19) . . . . ?
C2A C21A C22A C5A 1.2(3) . . . . ?
C19A C21A C22A C16A 1.5(3) . . . . ?
C2A C21A C22A C16A -178.86(19) . . . . ?
C4A C5A C22A C21A 0.8(3) . . . . ?
C6A C5A C22A C21A -178.91(19) . . . . ?
C4A C5A C22A C16A -179.1(2) . . . . ?
C6A C5A C22A C16A 1.2(3) . . . . ?
C17A C16A C22A C21A -1.5(3) . . . . ?
C15A C16A C22A C21A 178.30(18) . . . . ?
C17A C16A C22A C5A 178.34(19) . . . . ?
C15A C16A C22A C5A -1.8(3) . . . . ?
C7A C6A C23A C24A -0.5(3) . . . . ?
C5A C6A C23A C24A 179.64(19) . . . . ?
C7A C6A C23A C15A 177.6(2) . . . . ?
C5A C6A C23A C15A -2.3(3) . . . . ?
C14A C15A C23A C24A 0.7(3) . . . . ?
C16A C15A C23A C24A 179.75(19) . . . . ?
C14A C15A C23A C6A -177.4(2) . . . . ?
C16A C15A C23A C6A 1.7(3) . . . . ?
C13A C12A C24A C23A 0.2(3) . . . . ?
C11A C12A C24A C23A -179.21(19) . . . . ?
C13A C12A C24A C9A 178.8(2) . . . . ?
C11A C12A C24A C9A -0.6(3) . . . . ?
C6A C23A C24A C12A 177.2(2) . . . . ?
C15A C23A C24A C12A -1.0(3) . . . . ?
C6A C23A C24A C9A -1.5(3) . . . . ?
C15A C23A C24A C9A -179.60(19) . . . . ?
C8A C9A C24A C12A -176.2(2) . . . . ?
C10A C9A C24A C12A 4.4(3) . . . . ?
C8A C9A C24A C23A 2.5(3) . . . . ?
C10A C9A C24A C23A -176.99(19) . . . . ?
C1A N1A C25A C30A 89.6(2) . . . . ?
C20A N1A C25A C30A -85.5(2) . . . . ?
C1A N1A C25A C26A -95.7(2) . . . . ?
C20A N1A C25A C26A 89.3(2) . . . . ?
C30A C25A C26A C27A -0.2(3) . . . . ?
N1A C25A C26A C27A -174.69(19) . . . . ?
C30A C25A C26A C31A 178.3(2) . . . . ?
N1A C25A C26A C31A 3.8(3) . . . . ?
C25A C26A C27A C28A -1.8(3) . . . . ?
C31A C26A C27A C28A 179.7(2) . . . . ?
C26A C27A C28A C29A 1.7(3) . . . . ?
C27A C28A C29A C30A 0.4(3) . . . . ?
C26A C25A C30A C29A 2.2(3) . . . . ?
N1A C25A C30A C29A 176.83(19) . . . . ?
C26A C25A C30A C43A -175.3(2) . . . . ?
N1A C25A C30A C43A -0.7(3) . . . . ?
C28A C29A C30A C25A -2.3(3) . . . . ?
C28A C29A C30A C43A 175.3(2) . . . . ?
C27A C26A C31A C32A -120.6(2) . . . . ?
C25A C26A C31A C32A 61.0(3) . . . . ?
C27A C26A C31A C36A 55.2(3) . . . . ?
C25A C26A C31A C36A -123.2(2) . . . . ?
C36A C31A C32A C33A -1.3(3) . . . . ?
C26A C31A C32A C33A 174.6(2) . . . . ?
C31A C32A C33A C34A 1.5(4) . . . . ?
C32A C33A C34A C35A 0.0(4) . . . . ?
C32A C33A C34A C37A -179.1(2) . . . . ?
C33A C34A C35A C36A -1.5(4) . . . . ?
C37A C34A C35A C36A 177.6(2) . . . . ?
C34A C35A C36A C31A 1.6(4) . . . . ?
C32A C31A C36A C35A -0.2(3) . . . . ?
C26A C31A C36A C35A -176.2(2) . . . . ?
C35A C34A C37A C38E 136.0(7) . . . . ?
C33A C34A C37A C38E -44.9(7) . . . . ?
C35A C34A C37A C38A -52.7(3) . . . . ?
C33A C34A C37A C38A 126.4(3) . . . . ?
C34A C37A C38A C39A -176.2(2) . . . . ?
C37A C38A C39A C40A 174.9(2) . . . . ?
C38A C39A C40A C41A 167.2(3) . . . . ?
C39A C40A C41A C42A 168.9(3) . . . . ?
C34A C37A C38E C39E -177.0(10) . . . . ?
C37A C38E C39E C40E 178.4(12) . . . . ?
C38E C39E C40E C41E 80(2) . . . . ?
C39E C40E C41E C42E 87(2) . . . . ?
C25A C30A C43A C44A 92.4(3) . . . . ?
C29A C30A C43A C44A -85.2(3) . . . . ?
C25A C30A C43A C48A -91.2(3) . . . . ?
C29A C30A C43A C48A 91.3(3) . . . . ?
C48A C43A C44A C45A -0.8(3) . . . . ?
C30A C43A C44A C45A 175.7(2) . . . . ?
C43A C44A C45A C46A -0.3(3) . . . . ?
C44A C45A C46A C47A 1.2(3) . . . . ?
C44A C45A C46A C49A -176.5(2) . . . . ?
C45A C46A C47A C48A -1.0(3) . . . . ?
C49A C46A C47A C48A 176.7(2) . . . . ?
C46A C47A C48A C43A -0.2(4) . . . . ?
C44A C43A C48A C47A 1.0(3) . . . . ?
C30A C43A C48A C47A -175.5(2) . . . . ?
C45A C46A C49A C50A -119.4(2) . . . . ?
C47A C46A C49A C50A 63.0(3) . . . . ?
C46A C49A C50A C51A 177.3(2) . . . . ?
C49A C50A C51A C52A -174.4(2) . . . . ?
C50A C51A C52A C53A -177.4(2) . . . . ?
C51A C52A C53A C54A -175.3(2) . . . . ?
C11A N2A C55A C56A 93.2(2) . . . . ?
C10A N2A C55A C56A -91.7(2) . . . . ?
C11A N2A C55A C60A -90.8(2) . . . . ?
C10A N2A C55A C60A 84.3(2) . . . . ?
C60A C55A C56A C57A -0.3(3) . . . . ?
N2A C55A C56A C57A 175.51(19) . . . . ?
C60A C55A C56A C73A -178.5(2) . . . . ?
N2A C55A C56A C73A -2.8(3) . . . . ?
C55A C56A C57A C58A -0.8(3) . . . . ?
C73A C56A C57A C58A 177.5(2) . . . . ?
C56A C57A C58A C59A 0.8(3) . . . . ?
C57A C58A C59A C60A 0.2(3) . . . . ?
C58A C59A C60A C55A -1.3(3) . . . . ?
C58A C59A C60A C61A 176.4(2) . . . . ?
C56A C55A C60A C59A 1.3(3) . . . . ?
N2A C55A C60A C59A -174.58(19) . . . . ?
C56A C55A C60A C61A -176.5(2) . . . . ?
N2A C55A C60A C61A 7.7(3) . . . . ?
C59A C60A C61A C62A 85.4(3) . . . . ?
C55A C60A C61A C62A -96.9(3) . . . . ?
C59A C60A C61A C66A -95.3(3) . . . . ?
C55A C60A C61A C66A 82.3(3) . . . . ?
C66A C61A C62A C63A 0.3(3) . . . . ?
C60A C61A C62A C63A 179.6(2) . . . . ?
C61A C62A C63A C64A 0.0(3) . . . . ?
C62A C63A C64A C65A 0.4(3) . . . . ?
C62A C63A C64A C67A -180.0(2) . . . . ?
C63A C64A C65A C66A -1.1(3) . . . . ?
C67A C64A C65A C66A 179.2(2) . . . . ?
C64A C65A C66A C61A 1.5(4) . . . . ?
C62A C61A C66A C65A -1.1(3) . . . . ?
C60A C61A C66A C65A 179.6(2) . . . . ?
C63A C64A C67A C68A 151.8(2) . . . . ?
C65A C64A C67A C68A -28.6(3) . . . . ?
C64A C67A C68A C69A 178.3(2) . . . . ?
C67A C68A C69A C70A 54.5(3) . . . . ?
C68A C69A C70A C71A 57.9(3) . . . . ?
C69A C70A C71A C72A 69.9(3) . . . . ?
C57A C56A C73A C78A -51.7(3) . . . . ?
C55A C56A C73A C78A 126.5(2) . . . . ?
C57A C56A C73A C74A 128.3(2) . . . . ?
C55A C56A C73A C74A -53.4(3) . . . . ?
C78A C73A C74A C75A -2.4(3) . . . . ?
C56A C73A C74A C75A 177.5(2) . . . . ?
C73A C74A C75A C76A 0.6(4) . . . . ?
C74A C75A C76A C77A 1.8(4) . . . . ?
C74A C75A C76A C79A 179.9(2) . . . . ?
C75A C76A C77A C78A -2.3(4) . . . . ?
C79A C76A C77A C78A 179.6(2) . . . . ?
C76A C77A C78A C73A 0.5(4) . . . . ?
C74A C73A C78A C77A 1.9(4) . . . . ?
C56A C73A C78A C77A -178.1(2) . . . . ?
C75A C76A C79A C80A -79.1(3) . . . . ?
C77A C76A C79A C80A 99.0(3) . . . . ?
C76A C79A C80A C81A 175.8(2) . . . . ?
C79A C80A C81A C82A -169.9(2) . . . . ?
C80A C81A C82A C83A -64.0(3) . . . . ?
C81A C82A C83A C84A -174.4(2) . . . . ?
C20B N1B C1B O1B 178.5(2) . . . . ?
C25B N1B C1B O1B -7.0(3) . . . . ?
C20B N1B C1B C2B -1.0(3) . . . . ?
C25B N1B C1B C2B 173.45(19) . . . . ?
O1B C1B C2B C3B 3.6(3) . . . . ?
N1B C1B C2B C3B -176.9(2) . . . . ?
O1B C1B C2B C21B -176.8(2) . . . . ?
N1B C1B C2B C21B 2.7(3) . . . . ?
C21B C2B C3B C4B 1.5(3) . . . . ?
C1B C2B C3B C4B -178.9(2) . . . . ?
C2B C3B C4B C5B -0.3(3) . . . . ?
C3B C4B C5B C22B -1.3(3) . . . . ?
C3B C4B C5B C6B 179.4(2) . . . . ?
C4B C5B C6B C7B -4.1(3) . . . . ?
C22B C5B C6B C7B 176.5(2) . . . . ?
C4B C5B C6B C23B 176.1(2) . . . . ?
C22B C5B C6B C23B -3.2(3) . . . . ?
C23B C6B C7B C8B 1.1(3) . . . . ?
C5B C6B C7B C8B -178.7(2) . . . . ?
C6B C7B C8B C9B -2.4(4) . . . . ?
C7B C8B C9B C24B 1.0(3) . . . . ?
C7B C8B C9B C10B 180.0(2) . . . . ?
C11B N2B C10B O2B -176.7(2) . . . . ?
C55B N2B C10B O2B -3.1(3) . . . . ?
C11B N2B C10B C9B 3.4(3) . . . . ?
C55B N2B C10B C9B 177.00(19) . . . . ?
C8B C9B C10B O2B -4.0(3) . . . . ?
C24B C9B C10B O2B 175.0(2) . . . . ?
C8B C9B C10B N2B 175.9(2) . . . . ?
C24B C9B C10B N2B -5.1(3) . . . . ?
C10B N2B C11B O3B 179.6(2) . . . . ?
C55B N2B C11B O3B 5.7(3) . . . . ?
C10B N2B C11B C12B 0.7(3) . . . . ?
C55B N2B C11B C12B -173.17(18) . . . . ?
O3B C11B C12B C13B -1.2(3) . . . . ?
N2B C11B C12B C13B 177.73(19) . . . . ?
O3B C11B C12B C24B 177.7(2) . . . . ?
N2B C11B C12B C24B -3.4(3) . . . . ?
C24B C12B C13B C14B 1.3(3) . . . . ?
C11B C12B C13B C14B -179.85(19) . . . . ?
C12B C13B C14B C15B -1.2(3) . . . . ?
C13B C14B C15B C23B -0.6(3) . . . . ?
C13B C14B C15B C16B 179.51(19) . . . . ?
C14B C15B C16B C17B -2.8(3) . . . . ?
C23B C15B C16B C17B 177.3(2) . . . . ?
C14B C15B C16B C22B 175.95(19) . . . . ?
C23B C15B C16B C22B -3.9(3) . . . . ?
C22B C16B C17B C18B -1.6(3) . . . . ?
C15B C16B C17B C18B 177.2(2) . . . . ?
C16B C17B C18B C19B 0.7(4) . . . . ?
C17B C18B C19B C21B 0.5(3) . . . . ?
C17B C18B C19B C20B -178.4(2) . . . . ?
C1B N1B C20B O4B 177.9(2) . . . . ?
C25B N1B C20B O4B 3.4(3) . . . . ?
C1B N1B C20B C19B -1.4(3) . . . . ?
C25B N1B C20B C19B -175.86(19) . . . . ?
C18B C19B C20B O4B 1.8(3) . . . . ?
C21B C19B C20B O4B -177.1(2) . . . . ?
C18B C19B C20B N1B -179.0(2) . . . . ?
C21B C19B C20B N1B 2.2(3) . . . . ?
C18B C19B C21B C2B -179.4(2) . . . . ?
C20B C19B C21B C2B -0.5(3) . . . . ?
C18B C19B C21B C22B -0.7(3) . . . . ?
C20B C19B C21B C22B 178.16(19) . . . . ?
C3B C2B C21B C19B 177.6(2) . . . . ?
C1B C2B C21B C19B -2.0(3) . . . . ?
C3B C2B C21B C22B -1.0(3) . . . . ?
C1B C2B C21B C22B 179.4(2) . . . . ?
C17B C16B C22B C21B 1.3(3) . . . . ?
C15B C16B C22B C21B -177.50(19) . . . . ?
C17B C16B C22B C5B -179.7(2) . . . . ?
C15B C16B C22B C5B 1.5(3) . . . . ?
C19B C21B C22B C16B -0.2(3) . . . . ?
C2B C21B C22B C16B 178.5(2) . . . . ?
C19B C21B C22B C5B -179.22(19) . . . . ?
C2B C21B C22B C5B -0.5(3) . . . . ?
C4B C5B C22B C16B -177.3(2) . . . . ?
C6B C5B C22B C16B 2.1(3) . . . . ?
C4B C5B C22B C21B 1.7(3) . . . . ?
C6B C5B C22B C21B -178.96(19) . . . . ?
C7B C6B C23B C24B 1.5(3) . . . . ?
C5B C6B C23B C24B -178.72(19) . . . . ?
C7B C6B C23B C15B -179.0(2) . . . . ?
C5B C6B C23B C15B 0.8(3) . . . . ?
C14B C15B C23B C6B -177.09(19) . . . . ?
C16B C15B C23B C6B 2.8(3) . . . . ?
C14B C15B C23B C24B 2.4(3) . . . . ?
C16B C15B C23B C24B -177.72(18) . . . . ?
C13B C12B C24B C9B -179.4(2) . . . . ?
C11B C12B C24B C9B 1.7(3) . . . . ?
C13B C12B C24B C23B 0.6(3) . . . . ?
C11B C12B C24B C23B -178.31(19) . . . . ?
C8B C9B C24B C12B -178.4(2) . . . . ?
C10B C9B C24B C12B 2.6(3) . . . . ?
C8B C9B C24B C23B 1.6(3) . . . . ?
C10B C9B C24B C23B -177.36(19) . . . . ?
C6B C23B C24B C12B 177.12(19) . . . . ?
C15B C23B C24B C12B -2.4(3) . . . . ?
C6B C23B C24B C9B -2.9(3) . . . . ?
C15B C23B C24B C9B 177.60(19) . . . . ?
C20B N1B C25B C30B -85.1(3) . . . . ?
C1B N1B C25B C30B 100.0(3) . . . . ?
C20B N1B C25B C26B 91.0(3) . . . . ?
C1B N1B C25B C26B -84.0(3) . . . . ?
C30B C25B C26B C27B -1.3(4) . . . . ?
N1B C25B C26B C27B -177.3(2) . . . . ?
C30B C25B C26B C31B 178.3(2) . . . . ?
N1B C25B C26B C31B 2.3(3) . . . . ?
C25B C26B C27B C28B 0.8(4) . . . . ?
C31B C26B C27B C28B -178.8(2) . . . . ?
C26B C27B C28B C29B -0.1(4) . . . . ?
C27B C28B C29B C30B -0.2(4) . . . . ?
C26B C25B C30B C29B 1.1(4) . . . . ?
N1B C25B C30B C29B 176.9(2) . . . . ?
C26B C25B C30B C43B -174.2(2) . . . . ?
N1B C25B C30B C43B 1.6(4) . . . . ?
C28B C29B C30B C25B -0.3(4) . . . . ?
C28B C29B C30B C43B 175.2(2) . . . . ?
C25B C26B C31B C32B -82.2(3) . . . . ?
C27B C26B C31B C32B 97.4(3) . . . . ?
C25B C26B C31B C36B 97.9(3) . . . . ?
C27B C26B C31B C36B -82.5(3) . . . . ?
C36B C31B C32B C33B 0.5(4) . . . . ?
C26B C31B C32B C33B -179.4(3) . . . . ?
C31B C32B C33B C34B 0.1(5) . . . . ?
C32B C33B C34B C35B -1.2(5) . . . . ?
C32B C33B C34B C37B 179.5(3) . . . . ?
C33B C34B C35B C36B 1.6(5) . . . . ?
C37B C34B C35B C36B -179.1(3) . . . . ?
C34B C35B C36B C31B -0.9(6) . . . . ?
C32B C31B C36B C35B -0.2(5) . . . . ?
C26B C31B C36B C35B 179.8(3) . . . . ?
C35B C34B C37B C38B -164.4(3) . . . . ?
C33B C34B C37B C38B 15.0(4) . . . . ?
C34B C37B C38B C39B 177.8(2) . . . . ?
C37B C38B C39B C40B -179.2(2) . . . . ?
C38B C39B C40B C41B 65.4(3) . . . . ?
C39B C40B C41B C42B 62.5(3) . . . . ?
C25B C30B C43B C48B 123.5(3) . . . . ?
C29B C30B C43B C48B -51.7(3) . . . . ?
C25B C30B C43B C44B -56.9(4) . . . . ?
C29B C30B C43B C44B 127.9(3) . . . . ?
C48B C43B C44B C45B -1.2(4) . . . . ?
C30B C43B C44B C45B 179.2(2) . . . . ?
C43B C44B C45B C46B -0.1(4) . . . . ?
C44B C45B C46B C47B 1.1(4) . . . . ?
C44B C45B C46B C49B -177.0(2) . . . . ?
C45B C46B C47B C48B -0.8(4) . . . . ?
C49B C46B C47B C48B 177.3(2) . . . . ?
C46B C47B C48B C43B -0.5(4) . . . . ?
C44B C43B C48B C47B 1.5(4) . . . . ?
C30B C43B C48B C47B -178.9(2) . . . . ?
C47B C46B C49B C50B 62.9(3) . . . . ?
C45B C46B C49B C50B -119.0(3) . . . . ?
C46B C49B C50B C51F 175.4(12) . . . . ?
C46B C49B C50B C51B -173.3(7) . . . . ?
C49B C50B C51B C52B -178.1(8) . . . . ?
C50B C51B C52B C53B 61.9(12) . . . . ?
C51B C52B C53B C54B 169.5(6) . . . . ?
C49B C50B C51F C52F -173.7(8) . . . . ?
C50B C51F C52F C53F 172.8(12) . . . . ?
C51F C52F C53F C54F -177.4(12) . . . . ?
C10B N2B C55B C56B -94.3(2) . . . . ?
C11B N2B C55B C56B 79.9(3) . . . . ?
C10B N2B C55B C60B 92.9(3) . . . . ?
C11B N2B C55B C60B -92.8(2) . . . . ?
C60B C55B C56B C57B 0.1(3) . . . . ?
N2B C55B C56B C57B -172.5(2) . . . . ?
C60B C55B C56B C73B 179.3(2) . . . . ?
N2B C55B C56B C73B 6.7(3) . . . . ?
C55B C56B C57B C58B 0.9(4) . . . . ?
C73B C56B C57B C58B -178.4(2) . . . . ?
C56B C57B C58B C59B -1.2(4) . . . . ?
C57B C58B C59B C60B 0.6(4) . . . . ?
C56B C55B C60B C59B -0.7(3) . . . . ?
N2B C55B C60B C59B 171.7(2) . . . . ?
C56B C55B C60B C61B -177.3(2) . . . . ?
N2B C55B C60B C61B -4.9(3) . . . . ?
C58B C59B C60B C55B 0.4(3) . . . . ?
C58B C59B C60B C61B 177.2(2) . . . . ?
C55B C60B C61B C66B -65.2(3) . . . . ?
C59B C60B C61B C66B 118.1(2) . . . . ?
C55B C60B C61B C62B 121.3(2) . . . . ?
C59B C60B C61B C62B -55.4(3) . . . . ?
C66B C61B C62B C63B 2.4(3) . . . . ?
C60B C61B C62B C63B 176.2(2) . . . . ?
C61B C62B C63B C64B -2.1(3) . . . . ?
C62B C63B C64B C65B -0.1(3) . . . . ?
C62B C63B C64B C67B 178.1(2) . . . . ?
C63B C64B C65B C66B 2.0(3) . . . . ?
C67B C64B C65B C66B -176.2(2) . . . . ?
C62B C61B C66B C65B -0.5(3) . . . . ?
C60B C61B C66B C65B -174.1(2) . . . . ?
C64B C65B C66B C61B -1.7(3) . . . . ?
C65B C64B C67B C68F 77.2(6) . . . . ?
C63B C64B C67B C68F -101.0(6) . . . . ?
C65B C64B C67B C68B -132.4(3) . . . . ?
C63B C64B C67B C68B 49.4(3) . . . . ?
C64B C67B C68B C69B -174.9(2) . . . . ?
C67B C68B C69B C70B -175.7(3) . . . . ?
C68B C69B C70B C71B -170.6(4) . . . . ?
C69B C70B C71B C72B 66.4(6) . . . . ?
C64B C67B C68F C69F -174.8(8) . . . . ?
C67B C68F C69F C70F 75.5(14) . . . . ?
C68F C69F C70F C71F 55.3(16) . . . . ?
C69F C70F C71F C72F -176.1(15) . . . . ?
C57B C56B C73B C74B -103.9(3) . . . . ?
C55B C56B C73B C74B 76.9(3) . . . . ?
C57B C56B C73B C78B 71.8(3) . . . . ?
C55B C56B C73B C78B -107.5(3) . . . . ?
C78B C73B C74B C75B -2.3(3) . . . . ?
C56B C73B C74B C75B 173.5(2) . . . . ?
C73B C74B C75B C76B 0.9(4) . . . . ?
C74B C75B C76B C77B 1.2(3) . . . . ?
C74B C75B C76B C79B -177.4(2) . . . . ?
C75B C76B C77B C78B -1.9(3) . . . . ?
C79B C76B C77B C78B 176.7(2) . . . . ?
C74B C73B C78B C77B 1.6(3) . . . . ?
C56B C73B C78B C77B -174.2(2) . . . . ?
C76B C77B C78B C73B 0.5(3) . . . . ?
C77B C76B C79B C80B 136.9(2) . . . . ?
C75B C76B C79B C80B -44.6(3) . . . . ?
C76B C79B C80B C81B -165.1(2) . . . . ?
C79B C80B C81B C82B 166.2(2) . . . . ?
C80B C81B C82B C83B 174.7(2) . . . . ?
C81B C82B C83B C84B 176.3(2) . . . . ?
C20C N1C C1C O1C -177.7(2) . . . . ?
C25C N1C C1C O1C -1.3(3) . . . . ?
C20C N1C C1C C2C 2.8(3) . . . . ?
C25C N1C C1C C2C 179.23(19) . . . . ?
O1C C1C C2C C3C -4.9(3) . . . . ?
N1C C1C C2C C3C 174.6(2) . . . . ?
O1C C1C C2C C21C 174.0(2) . . . . ?
N1C C1C C2C C21C -6.5(3) . . . . ?
C21C C2C C3C C4C -0.6(3) . . . . ?
C1C C2C C3C C4C 178.3(2) . . . . ?
C2C C3C C4C C5C -1.3(4) . . . . ?
C3C C4C C5C C22C 1.6(3) . . . . ?
C3C C4C C5C C6C 179.7(2) . . . . ?
C4C C5C C6C C7C -0.8(3) . . . . ?
C22C C5C C6C C7C 177.3(2) . . . . ?
C4C C5C C6C C23C -179.1(2) . . . . ?
C22C C5C C6C C23C -1.0(3) . . . . ?
C23C C6C C7C C8C 1.9(3) . . . . ?
C5C C6C C7C C8C -176.4(2) . . . . ?
C6C C7C C8C C9C 0.1(4) . . . . ?
C7C C8C C9C C24C -2.1(4) . . . . ?
C7C C8C C9C C10C 176.3(2) . . . . ?
C11C N2C C10C O2C 178.8(3) . . . . ?
C55C N2C C10C O2C 1.3(4) . . . . ?
C11C N2C C10C C9C -1.1(4) . . . . ?
C55C N2C C10C C9C -178.6(2) . . . . ?
C8C C9C C10C O2C 1.6(4) . . . . ?
C24C C9C C10C O2C -180.0(3) . . . . ?
C8C C9C C10C N2C -178.5(2) . . . . ?
C24C C9C C10C N2C -0.1(4) . . . . ?
C10C N2C C11C O3C -180.0(3) . . . . ?
C55C N2C C11C O3C -2.5(5) . . . . ?
C10C N2C C11C C12C 1.1(4) . . . . ?
C55C N2C C11C C12C 178.5(3) . . . . ?
O3C C11C C12C C13C -0.2(5) . . . . ?
N2C C11C C12C C13C 178.8(3) . . . . ?
O3C C11C C12C C24C -178.7(3) . . . . ?
N2C C11C C12C C24C 0.2(4) . . . . ?
C24C C12C C13C C14C 1.4(5) . . . . ?
C11C C12C C13C C14C -177.2(3) . . . . ?
C12C C13C C14C C15C 1.8(5) . . . . ?
C13C C14C C15C C23C -3.9(4) . . . . ?
C13C C14C C15C C16C 173.6(3) . . . . ?
C14C C15C C16C C17C -2.5(4) . . . . ?
C23C C15C C16C C17C 175.0(2) . . . . ?
C14C C15C C16C C22C 179.9(2) . . . . ?
C23C C15C C16C C22C -2.6(3) . . . . ?
C22C C16C C17C C18C -0.3(4) . . . . ?
C15C C16C C17C C18C -178.0(2) . . . . ?
C16C C17C C18C C19C -1.4(4) . . . . ?
C17C C18C C19C C21C 1.0(3) . . . . ?
C17C C18C C19C C20C 179.4(2) . . . . ?
C1C N1C C20C O4C -177.8(2) . . . . ?
C25C N1C C20C O4C 5.8(3) . . . . ?
C1C N1C C20C C19C 2.8(3) . . . . ?
C25C N1C C20C C19C -173.70(19) . . . . ?
C18C C19C C20C O4C -2.9(3) . . . . ?
C21C C19C C20C O4C 175.4(2) . . . . ?
C18C C19C C20C N1C 176.6(2) . . . . ?
C21C C19C C20C N1C -5.1(3) . . . . ?
C3C C2C C21C C19C -176.8(2) . . . . ?
C1C C2C C21C C19C 4.3(3) . . . . ?
C3C C2C C21C C22C 2.2(3) . . . . ?
C1C C2C C21C C22C -176.7(2) . . . . ?
C18C C19C C21C C2C 179.9(2) . . . . ?
C20C C19C C21C C2C 1.6(3) . . . . ?
C18C C19C C21C C22C 0.9(3) . . . . ?
C20C C19C C21C C22C -177.4(2) . . . . ?
C2C C21C C22C C16C 178.5(2) . . . . ?
C19C C21C C22C C16C -2.5(3) . . . . ?
C2C C21C C22C C5C -1.9(3) . . . . ?
C19C C21C C22C C5C 177.1(2) . . . . ?
C17C C16C C22C C21C 2.2(3) . . . . ?
C15C C16C C22C C21C 180.0(2) . . . . ?
C17C C16C C22C C5C -177.4(2) . . . . ?
C15C C16C C22C C5C 0.3(3) . . . . ?
C4C C5C C22C C21C 0.0(3) . . . . ?
C6C C5C C22C C21C -178.1(2) . . . . ?
C4C C5C C22C C16C 179.7(2) . . . . ?
C6C C5C C22C C16C 1.5(3) . . . . ?
C7C C6C C23C C24C -1.8(3) . . . . ?
C5C C6C C23C C24C 176.6(2) . . . . ?
C7C C6C C23C C15C -179.7(2) . . . . ?
C5C C6C C23C C15C -1.3(3) . . . . ?
C14C C15C C23C C24C 2.8(4) . . . . ?
C16C C15C C23C C24C -174.7(2) . . . . ?
C14C C15C C23C C6C -179.3(2) . . . . ?
C16C C15C C23C C6C 3.2(4) . . . . ?
C13C C12C C24C C9C -179.9(3) . . . . ?
C11C C12C C24C C9C -1.3(4) . . . . ?
C13C C12C C24C C23C -2.4(4) . . . . ?
C11C C12C C24C C23C 176.2(3) . . . . ?
C8C C9C C24C C12C 179.7(2) . . . . ?
C10C C9C C24C C12C 1.3(4) . . . . ?
C8C C9C C24C C23C 2.2(4) . . . . ?
C10C C9C C24C C23C -176.2(2) . . . . ?
C6C C23C C24C C12C -177.7(2) . . . . ?
C15C C23C C24C C12C 0.3(4) . . . . ?
C6C C23C C24C C9C -0.2(4) . . . . ?
C15C C23C C24C C9C 177.8(2) . . . . ?
C1C N1C C25C C30C 86.7(3) . . . . ?
C20C N1C C25C C30C -96.6(2) . . . . ?
C1C N1C C25C C26C -98.4(2) . . . . ?
C20C N1C C25C C26C 78.3(3) . . . . ?
C30C C25C C26C C27C -0.3(3) . . . . ?
N1C C25C C26C C27C -175.07(19) . . . . ?
C30C C25C C26C C31C 176.1(2) . . . . ?
N1C C25C C26C C31C 1.3(3) . . . . ?
C25C C26C C27C C28C 0.7(3) . . . . ?
C31C C26C C27C C28C -175.9(2) . . . . ?
C26C C27C C28C C29C -0.7(3) . . . . ?
C27C C28C C29C C30C 0.3(3) . . . . ?
C26C C25C C30C C29C -0.1(3) . . . . ?
N1C C25C C30C C29C 174.57(19) . . . . ?
C26C C25C C30C C43C -176.9(2) . . . . ?
N1C C25C C30C C43C -2.2(3) . . . . ?
C28C C29C C30C C25C 0.1(3) . . . . ?
C28C C29C C30C C43C 177.0(2) . . . . ?
C27C C26C C31C C32C -104.2(3) . . . . ?
C25C C26C C31C C32C 79.5(3) . . . . ?
C27C C26C C31C C36C 70.9(3) . . . . ?
C25C C26C C31C C36C -105.4(3) . . . . ?
C36C C31C C32C C33C -2.1(4) . . . . ?
C26C C31C C32C C33C 173.0(2) . . . . ?
C31C C32C C33C C34C 0.2(4) . . . . ?
C32C C33C C34C C35C 2.0(4) . . . . ?
C32C C33C C34C C37C -175.8(2) . . . . ?
C33C C34C C35C C36C -2.4(4) . . . . ?
C37C C34C C35C C36C 175.5(2) . . . . ?
C34C C35C C36C C31C 0.5(4) . . . . ?
C32C C31C C36C C35C 1.8(4) . . . . ?
C26C C31C C36C C35C -173.6(2) . . . . ?
C35C C34C C37C C38C 145.3(2) . . . . ?
C33C C34C C37C C38C -36.9(4) . . . . ?
C34C C37C C38C C39C -161.1(4) . . . . ?
C34C C37C C38C C39G -174.9(7) . . . . ?
C37C C38C C39C C40C 172.8(5) . . . . ?
C38C C39C C40C C41C -172.8(5) . . . . ?
C39C C40C C41C C42C 174.3(6) . . . . ?
C37C C38C C39G C40G -163.3(10) . . . . ?
C38C C39G C40G C41G -43.8(16) . . . . ?
C39G C40G C41G C42G -88.0(14) . . . . ?
C25C C30C C43C C48C -71.9(3) . . . . ?
C29C C30C C43C C48C 111.2(2) . . . . ?
C25C C30C C43C C44C 112.0(2) . . . . ?
C29C C30C C43C C44C -64.9(3) . . . . ?
C48C C43C C44C C45C 1.9(3) . . . . ?
C30C C43C C44C C45C 178.2(2) . . . . ?
C43C C44C C45C C46C -1.6(4) . . . . ?
C44C C45C C46C C47C -0.1(4) . . . . ?
C44C C45C C46C C49C 177.6(2) . . . . ?
C45C C46C C47C C48C 1.6(4) . . . . ?
C49C C46C C47C C48C -176.1(2) . . . . ?
C44C C43C C48C C47C -0.5(3) . . . . ?
C30C C43C C48C C47C -176.6(2) . . . . ?
C46C C47C C48C C43C -1.3(4) . . . . ?
C47C C46C C49C C50C -132.0(3) . . . . ?
C45C C46C C49C C50C 50.4(4) . . . . ?
C46C C49C C50C C51C -175.4(3) . . . . ?
C49C C50C C51C C52C 179.4(3) . . . . ?
C50C C51C C52C C53C 179.4(3) . . . . ?
C51C C52C C53C C54C 179.1(3) . . . . ?
C10C N2C C55C C56C -85.1(3) . . . . ?
C11C N2C C55C C56C 97.2(3) . . . . ?
C10C N2C C55C C60C 97.7(3) . . . . ?
C11C N2C C55C C60C -79.9(3) . . . . ?
C60C C55C C56C C57C -2.4(4) . . . . ?
N2C C55C C56C C57C -179.4(2) . . . . ?
C60C C55C C56C C73C 173.0(2) . . . . ?
N2C C55C C56C C73C -4.0(4) . . . . ?
C55C C56C C57C C58C 1.4(4) . . . . ?
C73C C56C C57C C58C -174.1(3) . . . . ?
C56C C57C C58C C59C 0.1(4) . . . . ?
C57C C58C C59C C60C -0.8(4) . . . . ?
C56C C55C C60C C59C 1.7(4) . . . . ?
N2C C55C C60C C59C 178.7(2) . . . . ?
C56C C55C C60C C61C -174.7(2) . . . . ?
N2C C55C C60C C61C 2.3(4) . . . . ?
C58C C59C C60C C55C 0.0(4) . . . . ?
C58C C59C C60C C61C 176.5(2) . . . . ?
C55C C60C C61C C62C -51.1(4) . . . . ?
C59C C60C C61C C62C 132.6(3) . . . . ?
C55C C60C C61C C66C 126.9(3) . . . . ?
C59C C60C C61C C66C -49.4(4) . . . . ?
C66C C61C C62C C63C -2.0(4) . . . . ?
C60C C61C C62C C63C 176.1(3) . . . . ?
C61C C62C C63C C64C -1.0(5) . . . . ?
C62C C63C C64C C65C 3.6(5) . . . . ?
C62C C63C C64C C67C -177.3(3) . . . . ?
C63C C64C C65C C66C -3.3(5) . . . . ?
C67C C64C C65C C66C 177.6(3) . . . . ?
C64C C65C C66C C61C 0.3(5) . . . . ?
C62C C61C C66C C65C 2.3(4) . . . . ?
C60C C61C C66C C65C -175.8(3) . . . . ?
C63C C64C C67C C68C -118.6(4) . . . . ?
C65C C64C C67C C68C 60.5(5) . . . . ?
C64C C67C C68C C69C 179.0(3) . . . . ?
C67C C68C C69C C70C -167.5(5) . . . . ?
C67C C68C C69C C70G 175.1(5) . . . . ?
C68C C69C C70C C71C 177.3(5) . . . . ?
C69C C70C C71C C72C 60.6(10) . . . . ?
C68C C69C C70G C71G -177.2(7) . . . . ?
C69C C70G C71G C72G -172.1(8) . . . . ?
C55C C56C C73C C78C 102.7(3) . . . . ?
C57C C56C C73C C78C -82.0(4) . . . . ?
C55C C56C C73C C74C -80.4(4) . . . . ?
C57C C56C C73C C74C 94.9(3) . . . . ?
C78C C73C C74C C75C 1.5(5) . . . . ?
C56C C73C C74C C75C -175.5(3) . . . . ?
C73C C74C C75C C76C 1.4(6) . . . . ?
C74C C75C C76C C77C -3.4(5) . . . . ?
C74C C75C C76C C79C 178.7(3) . . . . ?
C75C C76C C77C C78C 2.7(5) . . . . ?
C79C C76C C77C C78C -179.6(3) . . . . ?
C76C C77C C78C C73C 0.2(5) . . . . ?
C74C C73C C78C C77C -2.3(5) . . . . ?
C56C C73C C78C C77C 174.6(3) . . . . ?
C77C C76C C79C C80C -100.9(4) . . . . ?
C75C C76C C79C C80C 76.8(4) . . . . ?
C76C C79C C80C C81C -174.0(3) . . . . ?
C79C C80C C81C C82C 175.4(3) . . . . ?
C80C C81C C82C C83C 64.3(4) . . . . ?
C81C C82C C83C C84C 175.2(3) . . . . ?
C20D N1D C1D O1D -171.9(2) . . . . ?
C25D N1D C1D O1D 1.4(4) . . . . ?
C20D N1D C1D C2D 10.8(4) . . . . ?
C25D N1D C1D C2D -176.0(2) . . . . ?
O1D C1D C2D C3D -5.6(4) . . . . ?
N1D C1D C2D C3D 171.6(2) . . . . ?
O1D C1D C2D C21D 173.5(2) . . . . ?
N1D C1D C2D C21D -9.3(4) . . . . ?
C21D C2D C3D C4D 2.1(4) . . . . ?
C1D C2D C3D C4D -178.8(2) . . . . ?
C2D C3D C4D C5D -2.3(4) . . . . ?
C3D C4D C5D C22D -0.9(4) . . . . ?
C3D C4D C5D C6D -179.0(2) . . . . ?
C4D C5D C6D C7D -6.3(4) . . . . ?
C22D C5D C6D C7D 175.5(2) . . . . ?
C4D C5D C6D C23D 173.6(2) . . . . ?
C22D C5D C6D C23D -4.6(3) . . . . ?
C23D C6D C7D C8D -2.1(4) . . . . ?
C5D C6D C7D C8D 177.8(2) . . . . ?
C6D C7D C8D C9D 1.1(4) . . . . ?
C7D C8D C9D C24D 1.0(3) . . . . ?
C7D C8D C9D C10D -178.3(2) . . . . ?
C11D N2D C10D O2D 179.4(2) . . . . ?
C55D N2D C10D O2D -5.9(3) . . . . ?
C11D N2D C10D C9D -0.5(3) . . . . ?
C55D N2D C10D C9D 174.14(19) . . . . ?
C8D C9D C10D O2D 4.6(3) . . . . ?
C24D C9D C10D O2D -174.7(2) . . . . ?
C8D C9D C10D N2D -175.5(2) . . . . ?
C24D C9D C10D N2D 5.3(3) . . . . ?
C10D N2D C11D O3D 174.9(2) . . . . ?
C55D N2D C11D O3D 0.2(3) . . . . ?
C10D N2D C11D C12D -5.5(3) . . . . ?
C55D N2D C11D C12D 179.88(19) . . . . ?
O3D C11D C12D C13D 5.8(3) . . . . ?
N2D C11D C12D C13D -173.8(2) . . . . ?
O3D C11D C12D C24D -173.2(2) . . . . ?
N2D C11D C12D C24D 7.2(3) . . . . ?
C24D C12D C13D C14D 1.5(3) . . . . ?
C11D C12D C13D C14D -177.5(2) . . . . ?
C12D C13D C14D C15D 1.0(4) . . . . ?
C13D C14D C15D C23D -2.3(3) . . . . ?
C13D C14D C15D C16D 176.1(2) . . . . ?
C14D C15D C16D C17D -1.0(4) . . . . ?
C23D C15D C16D C17D 177.4(2) . . . . ?
C14D C15D C16D C22D 178.4(2) . . . . ?
C23D C15D C16D C22D -3.2(3) . . . . ?
C22D C16D C17D C18D 2.3(4) . . . . ?
C15D C16D C17D C18D -178.2(2) . . . . ?
C16D C17D C18D C19D -2.6(4) . . . . ?
C17D C18D C19D C21D -0.6(4) . . . . ?
C17D C18D C19D C20D 177.7(2) . . . . ?
C1D N1D C20D O4D 177.2(2) . . . . ?
C25D N1D C20D O4D 4.0(4) . . . . ?
C1D N1D C20D C19D -3.4(4) . . . . ?
C25D N1D C20D C19D -176.5(2) . . . . ?
C18D C19D C20D O4D -4.9(4) . . . . ?
C21D C19D C20D O4D 173.4(2) . . . . ?
C18D C19D C20D N1D 175.7(2) . . . . ?
C21D C19D C20D N1D -6.0(4) . . . . ?
C3D C2D C21D C19D 179.7(2) . . . . ?
C1D C2D C21D C19D 0.6(4) . . . . ?
C3D C2D C21D C22D 1.2(4) . . . . ?
C1D C2D C21D C22D -177.8(2) . . . . ?
C18D C19D C21D C2D -174.5(2) . . . . ?
C20D C19D C21D C2D 7.2(4) . . . . ?
C18D C19D C21D C22D 3.9(4) . . . . ?
C20D C19D C21D C22D -174.3(2) . . . . ?
C17D C16D C22D C21D 1.0(3) . . . . ?
C15D C16D C22D C21D -178.4(2) . . . . ?
C17D C16D C22D C5D 179.6(2) . . . . ?
C15D C16D C22D C5D 0.1(3) . . . . ?
C2D C21D C22D C16D 174.3(2) . . . . ?
C19D C21D C22D C16D -4.2(3) . . . . ?
C2D C21D C22D C5D -4.3(3) . . . . ?
C19D C21D C22D C5D 177.3(2) . . . . ?
C4D C5D C22D C16D -174.4(2) . . . . ?
C6D C5D C22D C16D 3.7(3) . . . . ?
C4D C5D C22D C21D 4.1(3) . . . . ?
C6D C5D C22D C21D -177.7(2) . . . . ?
C7D C6D C23D C24D 1.2(3) . . . . ?
C5D C6D C23D C24D -178.7(2) . . . . ?
C7D C6D C23D C15D -178.5(2) . . . . ?
C5D C6D C23D C15D 1.6(3) . . . . ?
C14D C15D C23D C6D -179.3(2) . . . . ?
C16D C15D C23D C6D 2.3(3) . . . . ?
C14D C15D C23D C24D 1.0(3) . . . . ?
C16D C15D C23D C24D -177.4(2) . . . . ?
C13D C12D C24D C9D 178.2(2) . . . . ?
C11D C12D C24D C9D -2.8(3) . . . . ?
C13D C12D C24D C23D -2.7(3) . . . . ?
C11D C12D C24D C23D 176.3(2) . . . . ?
C8D C9D C24D C12D 177.2(2) . . . . ?
C10D C9D C24D C12D -3.6(3) . . . . ?
C8D C9D C24D C23D -1.9(3) . . . . ?
C10D C9D C24D C23D 177.3(2) . . . . ?
C6D C23D C24D C12D -178.3(2) . . . . ?
C15D C23D C24D C12D 1.4(3) . . . . ?
C6D C23D C24D C9D 0.8(3) . . . . ?
C15D C23D C24D C9D -179.5(2) . . . . ?
C1D N1D C25D C30D -86.9(3) . . . . ?
C20D N1D C25D C30D 86.9(3) . . . . ?
C1D N1D C25D C26D 93.0(3) . . . . ?
C20D N1D C25D C26D -93.2(3) . . . . ?
C30D C25D C26D C27D -1.1(4) . . . . ?
N1D C25D C26D C27D 179.0(2) . . . . ?
C30D C25D C26D C31D 179.5(2) . . . . ?
N1D C25D C26D C31D -0.4(4) . . . . ?
C25D C26D C27D C28D 0.7(4) . . . . ?
C31D C26D C27D C28D -179.8(2) . . . . ?
C26D C27D C28D C29D 0.6(4) . . . . ?
C27D C28D C29D C30D -1.5(4) . . . . ?
C26D C25D C30D C29D 0.2(4) . . . . ?
N1D C25D C30D C29D -179.9(2) . . . . ?
C26D C25D C30D C43D -178.7(2) . . . . ?
N1D C25D C30D C43D 1.2(3) . . . . ?
C28D C29D C30D C25D 1.1(4) . . . . ?
C28D C29D C30D C43D -180.0(2) . . . . ?
C25D C26D C31D C36D 126.5(3) . . . . ?
C27D C26D C31D C36D -52.9(3) . . . . ?
C25D C26D C31D C32D -56.4(4) . . . . ?
C27D C26D C31D C32D 124.2(3) . . . . ?
C36D C31D C32D C33D -1.0(4) . . . . ?
C26D C31D C32D C33D -178.2(2) . . . . ?
C31D C32D C33D C34D 0.5(4) . . . . ?
C32D C33D C34D C35D 0.2(4) . . . . ?
C32D C33D C34D C37D 179.8(3) . . . . ?
C33D C34D C35D C36D -0.1(4) . . . . ?
C37D C34D C35D C36D -179.8(3) . . . . ?
C34D C35D C36D C31D -0.5(4) . . . . ?
C32D C31D C36D C35D 1.0(4) . . . . ?
C26D C31D C36D C35D 178.3(2) . . . . ?
C33D C34D C37D C38D -101.4(5) . . . . ?
C35D C34D C37D C38D 78.2(5) . . . . ?
C33D C34D C37D C38H -129.8(5) . . . . ?
C35D C34D C37D C38H 49.8(6) . . . . ?
C34D C37D C38D C39D 176.1(5) . . . . ?
C37D C38D C39D C40D 173.9(6) . . . . ?
C38D C39D C40D C41D -179.3(6) . . . . ?
C39D C40D C41D C42D -68.1(8) . . . . ?
C34D C37D C38H C39H -176.8(5) . . . . ?
C37D C38H C39H C40H -173.8(6) . . . . ?
C38H C39H C40H C41H -70.4(9) . . . . ?
C39H C40H C41H C42H -165.1(8) . . . . ?
C25D C30D C43D C44D -83.5(3) . . . . ?
C29D C30D C43D C44D 97.7(3) . . . . ?
C25D C30D C43D C48D 94.1(3) . . . . ?
C29D C30D C43D C48D -84.7(3) . . . . ?
C48D C43D C44D C45D 0.6(4) . . . . ?
C30D C43D C44D C45D 178.2(2) . . . . ?
C43D C44D C45D C46D 0.0(4) . . . . ?
C44D C45D C46D C47D -0.5(4) . . . . ?
C44D C45D C46D C49D 178.4(2) . . . . ?
C45D C46D C47D C48D 0.4(4) . . . . ?
C49D C46D C47D C48D -178.4(2) . . . . ?
C46D C47D C48D C43D 0.2(4) . . . . ?
C44D C43D C48D C47D -0.7(4) . . . . ?
C30D C43D C48D C47D -178.3(2) . . . . ?
C45D C46D C49D C50D 143.6(3) . . . . ?
C47D C46D C49D C50D -37.6(4) . . . . ?
C46D C49D C50D C51D -176.8(2) . . . . ?
C49D C50D C51D C52D 175.7(3) . . . . ?
C50D C51D C52D C53D -66.2(5) . . . . ?
C51D C52D C53D C54D -64.4(5) . . . . ?
C11D N2D C55D C56D -86.0(3) . . . . ?
C10D N2D C55D C56D 98.9(3) . . . . ?
C11D N2D C55D C60D 96.9(2) . . . . ?
C10D N2D C55D C60D -78.1(3) . . . . ?
C60D C55D C56D C57D -0.5(3) . . . . ?
N2D C55D C56D C57D -177.4(2) . . . . ?
C60D C55D C56D C73D 176.8(2) . . . . ?
N2D C55D C56D C73D -0.2(3) . . . . ?
C55D C56D C57D C58D -0.9(3) . . . . ?
C73D C56D C57D C58D -178.3(2) . . . . ?
C56D C57D C58D C59D 1.6(4) . . . . ?
C57D C58D C59D C60D -0.9(4) . . . . ?
C56D C55D C60D C59D 1.2(3) . . . . ?
N2D C55D C60D C59D 178.2(2) . . . . ?
C56D C55D C60D C61D -177.7(2) . . . . ?
N2D C55D C60D C61D -0.7(3) . . . . ?
C58D C59D C60D C55D -0.5(4) . . . . ?
C58D C59D C60D C61D 178.5(2) . . . . ?
C55D C60D C61D C66D -84.5(3) . . . . ?
C59D C60D C61D C66D 96.6(3) . . . . ?
C55D C60D C61D C62D 100.1(3) . . . . ?
C59D C60D C61D C62D -78.8(3) . . . . ?
C66D C61D C62D C63D -1.9(3) . . . . ?
C60D C61D C62D C63D 173.7(2) . . . . ?
C61D C62D C63D C64D -0.5(4) . . . . ?
C62D C63D C64D C65D 2.6(3) . . . . ?
C62D C63D C64D C67D -173.4(2) . . . . ?
C63D C64D C65D C66D -2.3(3) . . . . ?
C67D C64D C65D C66D 173.5(2) . . . . ?
C62D C61D C66D C65D 2.1(3) . . . . ?
C60D C61D C66D C65D -173.4(2) . . . . ?
C64D C65D C66D C61D 0.0(3) . . . . ?
C65D C64D C67D C68D 28.3(3) . . . . ?
C63D C64D C67D C68D -155.9(2) . . . . ?
C64D C67D C68D C69D 168.6(2) . . . . ?
C67D C68D C69D C70D 178.0(3) . . . . ?
C68D C69D C70D C71D 60.7(4) . . . . ?
C69D C70D C71D C72D 168.8(3) . . . . ?
C55D C56D C73D C78D -114.0(3) . . . . ?
C57D C56D C73D C78D 63.3(3) . . . . ?
C55D C56D C73D C74D 70.3(3) . . . . ?
C57D C56D C73D C74D -112.5(2) . . . . ?
C78D C73D C74D C75D -0.1(3) . . . . ?
C56D C73D C74D C75D 175.6(2) . . . . ?
C73D C74D C75D C76D 0.5(3) . . . . ?
C74D C75D C76D C77D 0.2(3) . . . . ?
C74D C75D C76D C79D 179.1(2) . . . . ?
C75D C76D C77D C78D -1.2(3) . . . . ?
C79D C76D C77D C78D 179.9(2) . . . . ?
C76D C77D C78D C73D 1.6(3) . . . . ?
C74D C73D C78D C77D -0.9(3) . . . . ?
C56D C73D C78D C77D -176.8(2) . . . . ?
C75D C76D C79D C80D 141.5(2) . . . . ?
C77D C76D C79D C80D -39.6(3) . . . . ?
C76D C79D C80D C81D -178.8(2) . . . . ?
C79D C80D C81D C82D -175.7(2) . . . . ?
C80D C81D C82D C83D -179.1(2) . . . . ?
C81D C82D C83D C84D -178.5(2) . . . . ?

_refine_diff_density_max         0.488
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.046


