# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 2411105'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-28 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         ?
_chemical_formula_sum            'C137.50 H141 Cl5 O2'
_chemical_formula_weight         2002.74

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   34.8651(7)
_cell_length_b                   29.9134(6)
_cell_length_c                   11.7879(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12294.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    19563
_cell_measurement_theta_min      2.934
_cell_measurement_theta_max      62.500

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             4268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.53564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            109858
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_full        62.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19563
_reflns_number_gt                16987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0500P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 6273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19563
_refine_ls_number_parameters     1407
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2012
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      1.014
_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
O1 O 0.56202(13) 0.63477(17) 0.1595(4) 0.0463(12) Uani 1 1 d . . . . .
O2 O 0.56387(13) 0.54734(17) 0.1776(4) 0.0501(12) Uani 1 1 d . . . . .
C1 C 0.54808(18) 0.7054(2) 0.8333(5) 0.0361(15) Uani 1 1 d . . . . .
C2 C 0.55700(18) 0.7388(2) 0.9121(5) 0.0339(14) Uani 1 1 d . . . . .
C3 C 0.59209(19) 0.7382(2) 0.9702(5) 0.0362(15) Uani 1 1 d . . . . .
C4 C 0.61830(18) 0.7026(2) 0.9526(6) 0.0370(15) Uani 1 1 d . . . . .
C5 C 0.61123(19) 0.6709(2) 0.8684(5) 0.0374(15) Uani 1 1 d . . . . .
C05B C 0.6024(8) 0.9433(5) 1.1491(16) 0.104(3) Uani 0.5 1 d D . P A 2
H05A H 0.617569 0.943209 1.079168 0.156 Uiso 0.5 1 calc R U P A 2
H05B H 0.575166 0.939639 1.130355 0.156 Uiso 0.5 1 calc R U P A 2
H05C H 0.606118 0.971679 1.189005 0.156 Uiso 0.5 1 calc R U P A 2
C6 C 0.57701(18) 0.6744(2) 0.8024(5) 0.0338(14) Uani 1 1 d . . . . .
C06B C 0.6575(4) 0.9097(7) 1.2624(19) 0.104(3) Uani 0.5 1 d D . P A 2
H06A H 0.664236 0.884264 1.310742 0.156 Uiso 0.5 1 calc R U P A 2
H06B H 0.674161 0.910080 1.195514 0.156 Uiso 0.5 1 calc R U P A 2
H06C H 0.660746 0.937560 1.305030 0.156 Uiso 0.5 1 calc R U P A 2
C7 C 0.51011(18) 0.6994(2) 0.7829(5) 0.0357(14) Uani 1 1 d . . . . .
C07B C 0.5928(7) 0.9029(6) 1.3352(14) 0.104(3) Uani 0.5 1 d D . P A 2
H07A H 0.602251 0.877684 1.380395 0.156 Uiso 0.5 1 calc R U P A 2
H07B H 0.596451 0.930743 1.377642 0.156 Uiso 0.5 1 calc R U P A 2
H07C H 0.565500 0.898703 1.318992 0.156 Uiso 0.5 1 calc R U P A 2
C8 C 0.50640(18) 0.6748(2) 0.6814(5) 0.0367(15) Uani 1 1 d . . . . .
C9 C 0.46961(19) 0.6634(2) 0.6423(6) 0.0424(16) Uani 1 1 d . . . . .
H9A H 0.467462 0.644998 0.576976 0.051 Uiso 1 1 calc R U . . .
C09B C 0.7556(6) 0.7082(8) 1.3402(11) 0.103(4) Uani 0.5 1 d D . P B 2
H09A H 0.734249 0.692171 1.375561 0.155 Uiso 0.5 1 calc R U P B 2
H09B H 0.779191 0.702620 1.383195 0.155 Uiso 0.5 1 calc R U P B 2
H09C H 0.750136 0.740350 1.339854 0.155 Uiso 0.5 1 calc R U P B 2
C10 C 0.4366(2) 0.6779(2) 0.6944(6) 0.0425(16) Uani 1 1 d . . . . .
C10B C 0.7941(5) 0.7172(9) 1.1648(19) 0.103(4) Uani 0.5 1 d D . P B 2
H10A H 0.797722 0.707011 1.086514 0.155 Uiso 0.5 1 calc R U P B 2
H10B H 0.788431 0.749251 1.165167 0.155 Uiso 0.5 1 calc R U P B 2
H10C H 0.817486 0.711521 1.208508 0.155 Uiso 0.5 1 calc R U P B 2
C11 C 0.4408(2) 0.7029(3) 0.7947(6) 0.0469(17) Uani 1 1 d . . . . .
H11A H 0.418530 0.713456 0.832535 0.056 Uiso 1 1 calc R U . . .
C11B C 0.7684(6) 0.6411(5) 1.2221(17) 0.103(4) Uani 0.5 1 d D . P B 2
H11B H 0.746396 0.626005 1.256834 0.155 Uiso 0.5 1 calc R U P B 2
H11C H 0.772164 0.629826 1.144903 0.155 Uiso 0.5 1 calc R U P B 2
H11D H 0.791460 0.635304 1.267299 0.155 Uiso 0.5 1 calc R U P B 2
C12 C 0.4757(2) 0.7124(2) 0.8386(6) 0.0429(16) Uani 1 1 d . . . . .
H12A H 0.477205 0.728220 0.908434 0.051 Uiso 1 1 calc R U . . .
C13 C 0.53080(19) 0.7781(2) 0.9262(6) 0.0377(15) Uani 1 1 d . . . . .
C14 C 0.5218(2) 0.8045(2) 0.8322(6) 0.0417(16) Uani 1 1 d . . . . .
H14A H 0.533839 0.798545 0.761514 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4957(2) 0.8393(2) 0.8403(6) 0.0439(16) Uani 1 1 d . . . . .
H15A H 0.490098 0.856344 0.774441 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4775(2) 0.8499(2) 0.9405(6) 0.0414(16) Uani 1 1 d . . . . .
C17 C 0.4876(2) 0.8245(2) 1.0362(6) 0.0425(16) Uani 1 1 d . . . . .
H17A H 0.476186 0.831419 1.107275 0.051 Uiso 1 1 calc R U . . .
C17B C 0.6906(4) 0.3827(8) 0.2992(18) 0.070(2) Uani 0.5 1 d D . P C 2
H17B H 0.693516 0.401559 0.231683 0.105 Uiso 0.5 1 calc R U P C 2
H17C H 0.684126 0.352189 0.275996 0.105 Uiso 0.5 1 calc R U P C 2
H17D H 0.669998 0.394717 0.346970 0.105 Uiso 0.5 1 calc R U P C 2
C18 C 0.5137(2) 0.7897(2) 1.0300(6) 0.0397(15) Uani 1 1 d . . . . .
H18A H 0.520063 0.773463 1.096592 0.048 Uiso 1 1 calc R U . . .
C18B C 0.7593(5) 0.3645(9) 0.284(2) 0.070(2) Uani 0.5 1 d D . P C 2
H18B H 0.760460 0.383698 0.216976 0.105 Uiso 0.5 1 calc R U P C 2
H18C H 0.784218 0.364680 0.322637 0.105 Uiso 0.5 1 calc R U P C 2
H18D H 0.752855 0.333939 0.261480 0.105 Uiso 0.5 1 calc R U P C 2
C19 C 0.60259(19) 0.7788(2) 1.0411(6) 0.0413(16) Uani 1 1 d . . . . .
C19B C 0.7253(8) 0.3537(8) 0.4717(17) 0.070(2) Uani 0.5 1 d D . P C 2
H19A H 0.749856 0.354289 0.512201 0.105 Uiso 0.5 1 calc R U P C 2
H19B H 0.705061 0.365428 0.521052 0.105 Uiso 0.5 1 calc R U P C 2
H19C H 0.719190 0.322899 0.450078 0.105 Uiso 0.5 1 calc R U P C 2
C20 C 0.6111(2) 0.8175(3) 0.9859(7) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.613488 0.817140 0.905675 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6163(3) 0.8579(3) 1.0442(8) 0.067(2) Uani 1 1 d . . . . .
H21A H 0.622606 0.884251 1.003282 0.081 Uiso 1 1 calc R U . . .
C21B C 0.9256(6) 0.4567(7) 0.1523(10) 0.091(3) Uani 0.5 1 d D . P D 2
H21B H 0.933855 0.487114 0.133092 0.136 Uiso 0.5 1 calc R U P D 2
H21C H 0.943620 0.435101 0.119843 0.136 Uiso 0.5 1 calc R U P D 2
H21D H 0.899907 0.451415 0.121164 0.136 Uiso 0.5 1 calc R U P D 2
C22 C 0.6125(2) 0.8596(2) 1.1610(6) 0.056(2) Uani 1 1 d D . . . .
C22B C 0.9666(4) 0.4594(6) 0.3245(17) 0.091(3) Uani 0.5 1 d D . P D 2
H22A H 0.975249 0.489112 0.300370 0.136 Uiso 0.5 1 calc R U P D 2
H22B H 0.967159 0.457619 0.407474 0.136 Uiso 0.5 1 calc R U P D 2
H22C H 0.983594 0.436597 0.292485 0.136 Uiso 0.5 1 calc R U P D 2
C23 C 0.6048(2) 0.8210(3) 1.2159(6) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.603018 0.821247 1.296272 0.066 Uiso 1 1 calc R U . . .
C23B C 0.9121(6) 0.4054(4) 0.3199(19) 0.091(3) Uani 0.5 1 d D . P D 2
H23B H 0.912025 0.404257 0.402947 0.136 Uiso 0.5 1 calc R U P D 2
H23C H 0.886179 0.399303 0.291459 0.136 Uiso 0.5 1 calc R U P D 2
H23D H 0.929892 0.382989 0.290138 0.136 Uiso 0.5 1 calc R U P D 2
C24 C 0.5993(2) 0.7804(3) 1.1581(6) 0.0499(18) Uani 1 1 d . . . . .
H24A H 0.593405 0.754004 1.199381 0.060 Uiso 1 1 calc R U . . .
C25 C 0.65474(19) 0.7024(2) 1.0203(5) 0.0376(15) Uani 1 1 d . . . . .
C25B C 0.9812(4) 0.7224(5) 0.6529(12) 0.061(2) Uani 0.5 1 d D . P E 2
H25A H 0.974690 0.706378 0.722815 0.092 Uiso 0.5 1 calc R U P E 2
H25B H 1.006098 0.737155 0.661975 0.092 Uiso 0.5 1 calc R U P E 2
H25C H 0.961464 0.744928 0.637194 0.092 Uiso 0.5 1 calc R U P E 2
C26 C 0.6546(2) 0.6908(2) 1.1347(6) 0.0440(17) Uani 1 1 d . . . . .
H26A H 0.630897 0.684865 1.171428 0.053 Uiso 1 1 calc R U . . .
C26B C 1.0112(3) 0.6528(5) 0.5980(14) 0.061(2) Uani 0.5 1 d D . P E 2
H26B H 0.999560 0.638362 0.664173 0.092 Uiso 0.5 1 calc R U P E 2
H26C H 1.016737 0.630244 0.539974 0.092 Uiso 0.5 1 calc R U P E 2
H26D H 1.035100 0.667560 0.620684 0.092 Uiso 0.5 1 calc R U P E 2
C27 C 0.6882(2) 0.6878(3) 1.1956(6) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.687266 0.679202 1.273178 0.065 Uiso 1 1 calc R U . . .
C27B C 0.9932(4) 0.7150(6) 0.4487(12) 0.061(2) Uani 0.5 1 d D . P E 2
H27B H 0.971880 0.735180 0.431011 0.092 Uiso 0.5 1 calc R U P E 2
H27C H 1.016299 0.732561 0.464579 0.092 Uiso 0.5 1 calc R U P E 2
H27D H 0.997935 0.695246 0.383869 0.092 Uiso 0.5 1 calc R U P E 2
C28 C 0.7231(2) 0.6970(3) 1.1465(6) 0.058(2) Uani 1 1 d D . . . .
C29 C 0.7230(2) 0.7084(3) 1.0325(7) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.746688 0.714562 0.995946 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6895(2) 0.7109(3) 0.9705(6) 0.0472(18) Uani 1 1 d . . . . .
H30A H 0.690497 0.718741 0.892431 0.057 Uiso 1 1 calc R U . . .
C31 C 0.63523(18) 0.6313(2) 0.8430(5) 0.0361(14) Uani 1 1 d . . . . .
C32 C 0.6579(2) 0.6102(2) 0.9266(6) 0.0458(17) Uani 1 1 d . . . . .
H32A H 0.660399 0.624204 0.998595 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6763(2) 0.5705(3) 0.9085(6) 0.0488(18) Uani 1 1 d . . . . .
H33A H 0.691323 0.557824 0.967644 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6735(2) 0.5481(2) 0.8035(6) 0.0453(17) Uani 1 1 d . . . . .
C35 C 0.65123(19) 0.5681(2) 0.7205(6) 0.0381(15) Uani 1 1 d . . . . .
H35A H 0.648333 0.553331 0.649709 0.046 Uiso 1 1 calc R U . . .
C36 C 0.63260(18) 0.6096(2) 0.7365(6) 0.0378(15) Uani 1 1 d . . . . .
C37 C 0.57329(18) 0.6512(2) 0.6937(5) 0.0358(15) Uani 1 1 d . . . . .
C38 C 0.60558(18) 0.6263(2) 0.6510(5) 0.0340(14) Uani 1 1 d . . . . .
C39 C 0.60792(18) 0.6169(2) 0.5345(5) 0.0343(14) Uani 1 1 d . . . . .
C40 C 0.57562(18) 0.6260(2) 0.4642(6) 0.0369(15) Uani 1 1 d . . . . .
C41 C 0.57711(19) 0.6138(2) 0.3469(6) 0.0407(15) Uani 1 1 d . . . . .
C42 C 0.55268(19) 0.6350(2) 0.2708(6) 0.0409(16) Uani 1 1 d . . . . .
C43 C 0.5224(2) 0.6608(2) 0.3126(6) 0.0430(16) Uani 1 1 d . . . . .
H43A H 0.505583 0.675149 0.260750 0.052 Uiso 1 1 calc R U . . .
C44 C 0.51647(19) 0.6659(2) 0.4267(6) 0.0425(16) Uani 1 1 d . . . . .
H44A H 0.494333 0.681344 0.452579 0.051 Uiso 1 1 calc R U . . .
C45 C 0.54296(18) 0.6484(2) 0.5072(5) 0.0365(15) Uani 1 1 d . . . . .
C46 C 0.54087(18) 0.6582(2) 0.6263(6) 0.0383(15) Uani 1 1 d . . . . .
C47 C 0.77923(18) 0.5618(2) 0.4924(6) 0.0359(15) Uani 1 1 d . . . . .
C48 C 0.81836(18) 0.5748(2) 0.5007(6) 0.0376(15) Uani 1 1 d . . . . .
C49 C 0.82670(17) 0.6150(2) 0.5542(6) 0.0371(15) Uani 1 1 d . . . . .
C50 C 0.79843(18) 0.6425(2) 0.6021(6) 0.0342(14) Uani 1 1 d . . . . .
C51 C 0.75919(18) 0.6334(2) 0.5809(5) 0.0350(14) Uani 1 1 d . . . . .
C52 C 0.75007(18) 0.5935(2) 0.5207(5) 0.0325(14) Uani 1 1 d . . . . .
C53 C 0.76749(18) 0.5173(2) 0.4567(5) 0.0362(14) Uani 1 1 d . . . . .
C54 C 0.73049(18) 0.5108(2) 0.4091(5) 0.0361(15) Uani 1 1 d . . . . .
C55 C 0.7189(2) 0.4675(2) 0.3827(6) 0.0418(16) Uani 1 1 d . . . . .
H55A H 0.694013 0.463370 0.351725 0.050 Uiso 1 1 calc R U . . .
C56 C 0.74166(19) 0.4304(2) 0.3990(6) 0.0432(17) Uani 1 1 d D . . . .
C57 C 0.7778(2) 0.4374(2) 0.4484(6) 0.0424(16) Uani 1 1 d . . . . .
H57A H 0.793977 0.412450 0.462399 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7899(2) 0.4784(2) 0.4761(6) 0.0435(17) Uani 1 1 d . . . . .
H58A H 0.814479 0.481639 0.510055 0.052 Uiso 1 1 calc R U . . .
C59 C 0.84828(18) 0.5475(2) 0.4442(6) 0.0364(14) Uani 1 1 d . . . . .
C60 C 0.8447(2) 0.5375(2) 0.3302(6) 0.0437(16) Uani 1 1 d . . . . .
H60A H 0.824622 0.550811 0.287337 0.052 Uiso 1 1 calc R U . . .
C61 C 0.8704(2) 0.5080(2) 0.2767(7) 0.0506(19) Uani 1 1 d . . . . .
H61A H 0.867609 0.501662 0.198200 0.061 Uiso 1 1 calc R U . . .
C62 C 0.8994(2) 0.4884(2) 0.3372(7) 0.0515(19) Uani 1 1 d D . . . .
C63 C 0.9046(2) 0.5000(2) 0.4488(7) 0.0487(18) Uani 1 1 d . . . . .
H63A H 0.925497 0.487868 0.490203 0.058 Uiso 1 1 calc R U . . .
C64 C 0.87902(19) 0.5298(2) 0.5025(6) 0.0432(17) Uani 1 1 d . . . . .
H64A H 0.883015 0.537680 0.579635 0.052 Uiso 1 1 calc R U . . .
C65 C 0.86793(17) 0.6310(2) 0.5541(6) 0.0350(14) Uani 1 1 d . . . . .
C66 C 0.88333(19) 0.6478(2) 0.4562(6) 0.0418(16) Uani 1 1 d . . . . .
H66A H 0.868672 0.647031 0.388271 0.050 Uiso 1 1 calc R U . . .
C67 C 0.9202(2) 0.6660(2) 0.4543(6) 0.0467(17) Uani 1 1 d . . . . .
H67A H 0.930005 0.677935 0.385424 0.056 Uiso 1 1 calc R U . . .
C68 C 0.94251(18) 0.6670(2) 0.5496(6) 0.0436(16) Uani 1 1 d D . . . .
C69 C 0.9275(2) 0.6486(2) 0.6475(6) 0.0473(18) Uani 1 1 d . . . . .
H69A H 0.942784 0.648233 0.714282 0.057 Uiso 1 1 calc R U . . .
C70 C 0.89044(19) 0.6303(2) 0.6512(6) 0.0417(16) Uani 1 1 d . . . . .
H70A H 0.880851 0.617700 0.719487 0.050 Uiso 1 1 calc R U . . .
C71 C 0.81382(18) 0.6814(2) 0.6674(6) 0.0378(15) Uani 1 1 d . . . . .
C72 C 0.82959(19) 0.7185(2) 0.6126(6) 0.0404(16) Uani 1 1 d . . . . .
H72A H 0.826918 0.721616 0.532783 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8492(2) 0.7510(2) 0.6742(6) 0.0411(16) Uani 1 1 d . . . . .
H73A H 0.859420 0.776110 0.635286 0.049 Uiso 1 1 calc R U . . .
C74 C 0.8542(2) 0.7478(2) 0.7905(6) 0.0427(16) Uani 1 1 d . . . . .
C75 C 0.8370(2) 0.7117(2) 0.8442(6) 0.0485(18) Uani 1 1 d . . . . .
H75A H 0.838791 0.709283 0.924339 0.058 Uiso 1 1 calc R U . . .
C76 C 0.8176(2) 0.6796(2) 0.7855(6) 0.0422(16) Uani 1 1 d . . . . .
H76A H 0.806308 0.655364 0.825776 0.051 Uiso 1 1 calc R U . . .
C77 C 0.72790(19) 0.6657(2) 0.6034(5) 0.0355(14) Uani 1 1 d . . . . .
C78 C 0.73320(19) 0.7078(2) 0.6552(6) 0.0434(16) Uani 1 1 d . . . . .
H78A H 0.756706 0.713667 0.693176 0.052 Uiso 1 1 calc R U . . .
C79 C 0.7058(2) 0.7404(2) 0.6528(6) 0.0461(17) Uani 1 1 d . . . . .
H79A H 0.710398 0.767933 0.690629 0.055 Uiso 1 1 calc R U . . .
C80 C 0.67047(19) 0.7340(2) 0.5948(6) 0.0399(16) Uani 1 1 d . . . . .
C81 C 0.66441(19) 0.6923(2) 0.5527(6) 0.0369(15) Uani 1 1 d . . . . .
H81A H 0.640669 0.686588 0.515959 0.044 Uiso 1 1 calc R U . . .
C82 C 0.69086(18) 0.6572(2) 0.5600(5) 0.0356(14) Uani 1 1 d . . . . .
C83 C 0.71180(18) 0.5851(2) 0.4780(6) 0.0353(15) Uani 1 1 d . . . . .
C84 C 0.70469(18) 0.5479(2) 0.4073(5) 0.0345(14) Uani 1 1 d . . . . .
C85 C 0.66974(18) 0.5488(2) 0.3403(6) 0.0373(15) Uani 1 1 d . . . . .
C86 C 0.66525(19) 0.5250(2) 0.2388(6) 0.0428(17) Uani 1 1 d . . . . .
H86A H 0.686175 0.508345 0.209026 0.051 Uiso 1 1 calc R U . . .
C87 C 0.6311(2) 0.5254(2) 0.1824(6) 0.0469(18) Uani 1 1 d . . . . .
H87A H 0.627945 0.507904 0.115872 0.056 Uiso 1 1 calc R U . . .
C88 C 0.6007(2) 0.5515(2) 0.2219(6) 0.0430(16) Uani 1 1 d . . . . .
C89 C 0.60548(18) 0.5797(2) 0.3122(6) 0.0377(15) Uani 1 1 d . . . . .
C90 C 0.63956(18) 0.5765(2) 0.3763(5) 0.0348(15) Uani 1 1 d . . . . .
C91 C 0.64350(18) 0.6031(2) 0.4759(5) 0.0352(14) Uani 1 1 d . . . . .
C92 C 0.68156(18) 0.6146(2) 0.5075(5) 0.0343(14) Uani 1 1 d . . . . .
C93 C 0.5356(7) 0.6218(7) 0.077(2) 0.056(7) Uani 0.67 1 d D U P F 1
H93A H 0.528003 0.647954 0.030865 0.067 Uiso 0.67 1 calc R U P F 1
H93B H 0.512341 0.609514 0.113852 0.067 Uiso 0.67 1 calc R U P F 1
C93A C 0.5301(15) 0.6318(9) 0.071(4) 0.041(10) Uani 0.33 1 d D U P F 2
H93C H 0.506286 0.645454 0.100685 0.050 Uiso 0.33 1 calc R U P F 2
H93D H 0.537696 0.647750 0.001024 0.050 Uiso 0.33 1 calc R U P F 2
C94 C 0.5540(4) 0.5866(4) 0.0025(10) 0.060(3) Uani 0.67 1 d D U P F 1
H94A H 0.580167 0.596264 -0.018683 0.072 Uiso 0.67 1 calc R U P F 1
H94B H 0.538816 0.583199 -0.067964 0.072 Uiso 0.67 1 calc R U P F 1
C94A C 0.5238(6) 0.5825(7) 0.046(2) 0.053(6) Uani 0.33 1 d D U P F 2
H94C H 0.507884 0.569140 0.107078 0.063 Uiso 0.33 1 calc R U P F 2
H94D H 0.509966 0.579153 -0.026365 0.063 Uiso 0.33 1 calc R U P F 2
C95 C 0.5560(4) 0.5421(5) 0.0639(12) 0.044(4) Uani 0.67 1 d D U P F 1
H95A H 0.531160 0.526368 0.055256 0.053 Uiso 0.67 1 calc R U P F 1
H95B H 0.576122 0.523410 0.028734 0.053 Uiso 0.67 1 calc R U P F 1
C95A C 0.5618(7) 0.5582(11) 0.040(3) 0.049(8) Uani 0.33 1 d D U P F 2
H95C H 0.582984 0.577688 0.013769 0.059 Uiso 0.33 1 calc R U P F 2
H95D H 0.560515 0.530838 -0.007105 0.059 Uiso 0.33 1 calc R U P F 2
C96 C 0.3961(2) 0.6676(3) 0.6494(7) 0.056(2) Uani 1 1 d . U . . .
C97 C 0.3976(3) 0.6435(5) 0.5368(9) 0.106(4) Uani 1 1 d . U . . .
H97A H 0.411671 0.661738 0.481768 0.159 Uiso 1 1 calc R U . . .
H97B H 0.410686 0.614719 0.546468 0.159 Uiso 1 1 calc R U . . .
H97C H 0.371461 0.638323 0.509271 0.159 Uiso 1 1 calc R U . . .
C98 C 0.3745(3) 0.7118(4) 0.6330(10) 0.088(3) Uani 1 1 d . U . . .
H98A H 0.373289 0.727800 0.705494 0.133 Uiso 1 1 calc R U . . .
H98B H 0.387999 0.730195 0.577037 0.133 Uiso 1 1 calc R U . . .
H98C H 0.348428 0.705639 0.606188 0.133 Uiso 1 1 calc R U . . .
C99 C 0.3743(3) 0.6393(4) 0.7350(10) 0.094(3) Uani 1 1 d . U . . .
H99A H 0.373335 0.655012 0.807927 0.141 Uiso 1 1 calc R U . . .
H99B H 0.348126 0.634168 0.707561 0.141 Uiso 1 1 calc R U . . .
H99C H 0.387350 0.610564 0.744759 0.141 Uiso 1 1 calc R U . . .
C100 C 0.4475(2) 0.8873(3) 0.9510(7) 0.0520(19) Uani 1 1 d . U . . .
C101 C 0.4389(3) 0.9088(3) 0.8372(9) 0.079(3) Uani 1 1 d . U . . .
H10D H 0.462670 0.920382 0.804192 0.119 Uiso 1 1 calc R U . . .
H10E H 0.427643 0.886546 0.786143 0.119 Uiso 1 1 calc R U . . .
H10F H 0.420697 0.933494 0.847914 0.119 Uiso 1 1 calc R U . . .
C102 C 0.4109(3) 0.8692(3) 1.0037(11) 0.093(4) Uani 1 1 d . U . . .
H10G H 0.416852 0.855434 1.076988 0.139 Uiso 1 1 calc R U . . .
H10H H 0.392661 0.893746 1.014866 0.139 Uiso 1 1 calc R U . . .
H10I H 0.399608 0.846799 0.953095 0.139 Uiso 1 1 calc R U . . .
C103 C 0.4633(3) 0.9235(3) 1.0301(9) 0.083(3) Uani 1 1 d . U . . .
H10J H 0.486989 0.935770 0.997968 0.125 Uiso 1 1 calc R U . . .
H10K H 0.444327 0.947447 1.038356 0.125 Uiso 1 1 calc R U . . .
H10L H 0.468733 0.910423 1.104636 0.125 Uiso 1 1 calc R U . . .
C104 C 0.6151(3) 0.9053(3) 1.2241(7) 0.074(3) Uani 1 1 d D U . . .
C105 C 0.6440(6) 0.9364(6) 1.1623(17) 0.104(3) Uani 0.5 1 d D U P A 1
H10M H 0.636968 0.938915 1.082119 0.156 Uiso 0.5 1 calc R U P A 1
H10N H 0.643481 0.966153 1.197368 0.156 Uiso 0.5 1 calc R U P A 1
H10O H 0.669918 0.923911 1.168626 0.156 Uiso 0.5 1 calc R U P A 1
C106 C 0.6248(8) 0.9005(6) 1.3475(11) 0.104(3) Uani 0.5 1 d D U P A 1
H10P H 0.649577 0.885414 1.355313 0.156 Uiso 0.5 1 calc R U P A 1
H10Q H 0.626158 0.930151 1.382608 0.156 Uiso 0.5 1 calc R U P A 1
H10R H 0.604870 0.882766 1.385339 0.156 Uiso 0.5 1 calc R U P A 1
C107 C 0.5760(5) 0.9290(6) 1.205(2) 0.104(3) Uani 0.5 1 d D U P A 1
H10S H 0.570893 0.931361 1.123621 0.156 Uiso 0.5 1 calc R U P A 1
H10T H 0.555555 0.911574 1.241315 0.156 Uiso 0.5 1 calc R U P A 1
H10U H 0.576843 0.958959 1.238585 0.156 Uiso 0.5 1 calc R U P A 1
C108 C 0.7608(2) 0.6918(3) 1.2180(7) 0.088(3) Uani 1 1 d D U . . .
C109 C 0.7577(6) 0.7260(6) 1.3174(13) 0.103(4) Uani 0.5 1 d D U P B 1
H10V H 0.755575 0.756304 1.286619 0.155 Uiso 0.5 1 calc R U P B 1
H10W H 0.734914 0.719201 1.362984 0.155 Uiso 0.5 1 calc R U P B 1
H10X H 0.780633 0.723880 1.365156 0.155 Uiso 0.5 1 calc R U P B 1
C110 C 0.7963(5) 0.7009(9) 1.1470(18) 0.103(4) Uani 0.5 1 d D U P B 1
H11E H 0.794415 0.730602 1.112604 0.155 Uiso 0.5 1 calc R U P B 1
H11F H 0.819144 0.699510 1.195407 0.155 Uiso 0.5 1 calc R U P B 1
H11G H 0.798349 0.678260 1.087056 0.155 Uiso 0.5 1 calc R U P B 1
C111 C 0.7640(6) 0.6457(5) 1.2709(17) 0.103(4) Uani 0.5 1 d D U P B 1
H11H H 0.741132 0.639739 1.316823 0.155 Uiso 0.5 1 calc R U P B 1
H11I H 0.766052 0.623198 1.210822 0.155 Uiso 0.5 1 calc R U P B 1
H11J H 0.786847 0.644449 1.319173 0.155 Uiso 0.5 1 calc R U P B 1
C112 C 0.6935(2) 0.5032(3) 0.7872(7) 0.0516(19) Uani 1 1 d . U . . .
C113 C 0.6846(3) 0.4716(3) 0.8850(8) 0.075(3) Uani 1 1 d . U . . .
H11K H 0.692219 0.485538 0.956737 0.112 Uiso 1 1 calc R U . . .
H11L H 0.656977 0.465336 0.886468 0.112 Uiso 1 1 calc R U . . .
H11M H 0.698734 0.443616 0.874627 0.112 Uiso 1 1 calc R U . . .
C114 C 0.6813(3) 0.4806(3) 0.6777(8) 0.066(2) Uani 1 1 d . U . . .
H11N H 0.686763 0.500354 0.613405 0.098 Uiso 1 1 calc R U . . .
H11O H 0.695473 0.452543 0.668604 0.098 Uiso 1 1 calc R U . . .
H11P H 0.653717 0.474263 0.680445 0.098 Uiso 1 1 calc R U . . .
C115 C 0.7374(2) 0.5114(3) 0.7830(9) 0.075(3) Uani 1 1 d . U . . .
H11Q H 0.745690 0.526059 0.853229 0.112 Uiso 1 1 calc R U . . .
H11R H 0.750770 0.482774 0.774872 0.112 Uiso 1 1 calc R U . . .
H11S H 0.743578 0.530644 0.718112 0.112 Uiso 1 1 calc R U . . .
C116 C 0.7282(2) 0.3824(2) 0.3661(6) 0.056(2) Uani 1 1 d D U . . .
C117 C 0.6856(4) 0.3834(8) 0.3318(19) 0.070(2) Uani 0.5 1 d D U P C 1
H11T H 0.670373 0.395773 0.394183 0.105 Uiso 0.5 1 calc R U P C 1
H11U H 0.682455 0.402023 0.264173 0.105 Uiso 0.5 1 calc R U P C 1
H11V H 0.676899 0.352893 0.315329 0.105 Uiso 0.5 1 calc R U P C 1
C118 C 0.7525(6) 0.3634(9) 0.2718(19) 0.070(2) Uani 0.5 1 d D U P C 1
H11W H 0.779411 0.363043 0.295363 0.105 Uiso 0.5 1 calc R U P C 1
H11X H 0.744085 0.332815 0.254991 0.105 Uiso 0.5 1 calc R U P C 1
H11Y H 0.749641 0.381945 0.203836 0.105 Uiso 0.5 1 calc R U P C 1
C119 C 0.7312(8) 0.3529(8) 0.4733(18) 0.070(2) Uani 0.5 1 d D U P C 1
H11Z H 0.715233 0.365737 0.533634 0.105 Uiso 0.5 1 calc R U P C 1
H12B H 0.722202 0.322662 0.455800 0.105 Uiso 0.5 1 calc R U P C 1
H12C H 0.757917 0.351745 0.498532 0.105 Uiso 0.5 1 calc R U P C 1
C120 C 0.9245(2) 0.4514(2) 0.2814(7) 0.065(2) Uani 1 1 d D U . . .
C121 C 0.9408(6) 0.4665(7) 0.1678(13) 0.091(3) Uani 0.5 1 d D U P D 1
H12D H 0.919875 0.477221 0.119315 0.136 Uiso 0.5 1 calc R U P D 1
H12E H 0.959228 0.490765 0.180160 0.136 Uiso 0.5 1 calc R U P D 1
H12F H 0.953705 0.441348 0.130780 0.136 Uiso 0.5 1 calc R U P D 1
C122 C 0.9562(5) 0.4344(6) 0.3599(15) 0.091(3) Uani 0.5 1 d D U P D 1
H12G H 0.944899 0.424879 0.432157 0.136 Uiso 0.5 1 calc R U P D 1
H12H H 0.969206 0.408965 0.324307 0.136 Uiso 0.5 1 calc R U P D 1
H12I H 0.974728 0.458382 0.373687 0.136 Uiso 0.5 1 calc R U P D 1
C123 C 0.8963(5) 0.4115(5) 0.2608(18) 0.091(3) Uani 0.5 1 d D U P D 1
H12J H 0.885745 0.401517 0.333521 0.136 Uiso 0.5 1 calc R U P D 1
H12K H 0.875427 0.421268 0.211097 0.136 Uiso 0.5 1 calc R U P D 1
H12L H 0.910185 0.386750 0.224886 0.136 Uiso 0.5 1 calc R U P D 1
C124 C 0.9833(2) 0.6877(2) 0.5495(6) 0.055(2) Uani 1 1 d D U . . .
C125 C 0.9982(4) 0.7038(6) 0.6589(10) 0.061(2) Uani 0.5 1 d D U P E 1
H12M H 1.023974 0.716079 0.648146 0.092 Uiso 0.5 1 calc R U P E 1
H12N H 0.981196 0.727132 0.688589 0.092 Uiso 0.5 1 calc R U P E 1
H12O H 0.999252 0.678876 0.712732 0.092 Uiso 0.5 1 calc R U P E 1
C126 C 1.0103(4) 0.6520(5) 0.4948(13) 0.061(2) Uani 0.5 1 d D U P E 1
H12P H 0.999522 0.642175 0.422283 0.092 Uiso 0.5 1 calc R U P E 1
H12Q H 1.035706 0.665233 0.481893 0.092 Uiso 0.5 1 calc R U P E 1
H12R H 1.012764 0.626370 0.545930 0.092 Uiso 0.5 1 calc R U P E 1
C127 C 0.9823(5) 0.7271(5) 0.4611(14) 0.061(2) Uani 0.5 1 d D U P E 1
H12S H 0.972345 0.716058 0.388594 0.092 Uiso 0.5 1 calc R U P E 1
H12T H 0.965614 0.750997 0.489458 0.092 Uiso 0.5 1 calc R U P E 1
H12U H 1.008291 0.738798 0.450219 0.092 Uiso 0.5 1 calc R U P E 1
C128 C 0.8786(2) 0.7817(3) 0.8571(6) 0.0523(19) Uani 1 1 d . U . . .
C129 C 0.8990(3) 0.8156(3) 0.7810(8) 0.065(2) Uani 1 1 d . U . . .
H12V H 0.914831 0.799698 0.725335 0.098 Uiso 1 1 calc R U . . .
H12W H 0.879893 0.833822 0.741279 0.098 Uiso 1 1 calc R U . . .
H12X H 0.915341 0.834935 0.827478 0.098 Uiso 1 1 calc R U . . .
C130 C 0.9109(3) 0.7555(3) 0.9183(9) 0.080(3) Uani 1 1 d . U . . .
H13A H 0.926626 0.739799 0.862040 0.121 Uiso 1 1 calc R U . . .
H13B H 0.927081 0.776459 0.960905 0.121 Uiso 1 1 calc R U . . .
H13C H 0.899551 0.733822 0.970612 0.121 Uiso 1 1 calc R U . . .
C131 C 0.8544(3) 0.8060(3) 0.9422(9) 0.083(3) Uani 1 1 d . U . . .
H13D H 0.841345 0.784253 0.990988 0.125 Uiso 1 1 calc R U . . .
H13E H 0.870734 0.825338 0.988754 0.125 Uiso 1 1 calc R U . . .
H13F H 0.835285 0.824226 0.902555 0.125 Uiso 1 1 calc R U . . .
C132 C 0.6418(2) 0.7725(2) 0.5825(7) 0.0476(18) Uani 1 1 d . U . . .
C133 C 0.6614(3) 0.8104(3) 0.5165(8) 0.064(2) Uani 1 1 d . U . . .
H13G H 0.684585 0.819874 0.557019 0.096 Uiso 1 1 calc R U . . .
H13H H 0.668396 0.799809 0.440635 0.096 Uiso 1 1 calc R U . . .
H13I H 0.643770 0.835791 0.509836 0.096 Uiso 1 1 calc R U . . .
C134 C 0.6306(3) 0.7892(3) 0.7008(7) 0.063(2) Uani 1 1 d . U . . .
H13J H 0.653642 0.798591 0.741852 0.095 Uiso 1 1 calc R U . . .
H13K H 0.612985 0.814558 0.693597 0.095 Uiso 1 1 calc R U . . .
H13L H 0.617911 0.765011 0.742693 0.095 Uiso 1 1 calc R U . . .
C135 C 0.6059(2) 0.7579(3) 0.5196(9) 0.067(2) Uani 1 1 d . U . . .
H13M H 0.588272 0.783299 0.513260 0.101 Uiso 1 1 calc R U . . .
H13N H 0.612945 0.747524 0.443517 0.101 Uiso 1 1 calc R U . . .
H13O H 0.593457 0.733622 0.561262 0.101 Uiso 1 1 calc R U . . .
C136 C 0.7879(4) 0.3193(5) -0.1260(8) 0.138(5) Uani 1 1 d D U . . .
C137 C 0.7739(6) 0.4758(5) 1.1392(16) 0.098(7) Uani 0.5 1 d D U P . .
C138 C 0.5277(8) 0.4428(10) -0.615(2) 0.063(9) Uani 0.25 1 d D U P G 1
C139 C 0.5679(13) 0.4946(19) -0.483(5) 0.163(7) Uani 0.25 1 d D U P G 1
C140 C 0.542(2) 0.4627(12) -0.235(3) 0.08(2) Uani 0.125 1 d D U P G 1
C40B C 0.5438(13) 0.4317(16) -0.144(4) 0.067(18) Uani 0.125 1 d D U P H 2
C141 C 1.000000 0.500000 0.7469(16) 0.088(9) Uani 0.5 2 d DS TU P . .
Cl1 Cl 0.7625(3) 0.3370(4) -0.2428(8) 0.196(3) Uani 0.67 1 d D U P I 1
Cl2 Cl 0.7707(3) 0.3302(4) 0.0085(6) 0.196(3) Uani 0.67 1 d D U P I 1
Cl3 Cl 0.7659(3) 0.5326(4) 1.1128(8) 0.128(2) Uani 0.35 1 d D U P J 1
Cl4 Cl 0.8036(3) 0.4515(4) 1.0406(8) 0.128(2) Uani 0.35 1 d D U P J 1
Cl5 Cl 0.4950(10) 0.4776(13) -0.685(3) 0.163(7) Uani 0.125 1 d D U P G 1
Cl6 Cl 0.5648(10) 0.4296(15) -0.713(4) 0.163(7) Uani 0.125 1 d D U P G 1
Cl7 Cl 0.5343(11) 0.4530(11) -0.521(3) 0.148(6) Uani 0.125 1 d D U P G 1
Cl8 Cl 0.5482(12) 0.5254(12) -0.368(3) 0.148(6) Uani 0.125 1 d D U P G 1
Cl9 Cl 0.5545(9) 0.5188(10) -0.260(3) 0.126(5) Uani 0.125 1 d D U P G 1
Cl10 Cl 0.5282(9) 0.4561(10) -0.092(2) 0.126(5) Uani 0.125 1 d D U P G 1
Cl1A Cl 0.7752(7) 0.3589(7) -0.2360(15) 0.196(3) Uani 0.33 1 d D U P I 2
Cl2A Cl 0.7483(5) 0.3311(8) -0.0324(13) 0.196(3) Uani 0.33 1 d D U P I 2
Cl3A Cl 0.7881(8) 0.5247(6) 1.0678(19) 0.128(2) Uani 0.15 1 d D U P J 2
Cl4A Cl 0.8104(7) 0.4351(7) 1.106(2) 0.128(2) Uani 0.15 1 d D U P J 2
Cl5A Cl 0.4789(11) 0.4905(15) -0.635(4) 0.163(7) Uani 0.125 1 d D U P K 2
Cl6A Cl 0.5480(12) 0.4387(16) -0.683(4) 0.163(7) Uani 0.125 1 d D U P L 2
Cl7A Cl 0.5708(11) 0.4617(12) -0.600(3) 0.148(6) Uani 0.125 1 d D U P L 2
Cl8A Cl 0.5660(12) 0.5086(13) -0.390(3) 0.148(6) Uani 0.125 1 d D U P H 2
Cl9A Cl 0.5683(9) 0.4773(10) -0.204(2) 0.126(5) Uani 0.125 1 d D U P H 2
Cl0B Cl 0.5689(9) 0.4169(10) -0.021(2) 0.126(5) Uani 0.125 1 d D U P H 2
Cl11 Cl 1.0299(7) 0.4634(9) 0.670(2) 0.081(5) Uani 0.25 1 d D U P . .
Cl12 Cl 0.9802(7) 0.5405(10) 0.657(3) 0.099(9) Uani 0.25 1 d D U P . .


_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
O1 C42 1.353(8) . ?
O1 C93 1.39(3) . ?
O1 C93A 1.53(5) . ?
O2 C95 1.377(15) . ?
O2 C88 1.392(8) . ?
O2 C95A 1.66(4) . ?
C1 C2 1.398(9) . ?
C1 C6 1.418(9) . ?
C1 C7 1.462(9) . ?
C2 C3 1.402(9) . ?
C2 C13 1.500(9) . ?
C3 C4 1.419(9) . ?
C3 C19 1.519(9) . ?
C4 C5 1.395(9) . ?
C4 C25 1.500(9) . ?
C5 C6 1.428(9) . ?
C5 C31 1.482(9) . ?
C05B C104 1.506(11) . ?
C05B H05A 0.9800 . ?
C05B H05B 0.9800 . ?
C05B H05C 0.9800 . ?
C6 C37 1.463(9) . ?
C06B C104 1.551(12) . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C06B H06C 0.9800 . ?
C7 C8 1.410(9) . ?
C7 C12 1.424(9) . ?
C07B C104 1.524(12) . ?
C07B H07A 0.9800 . ?
C07B H07B 0.9800 . ?
C07B H07C 0.9800 . ?
C8 C9 1.405(9) . ?
C8 C46 1.453(9) . ?
C9 C10 1.375(10) . ?
C9 H9A 0.9500 . ?
C09B C108 1.532(12) . ?
C09B H09A 0.9800 . ?
C09B H09B 0.9800 . ?
C09B H09C 0.9800 . ?
C10 C11 1.407(10) . ?
C10 C96 1.539(10) . ?
C10B C108 1.520(12) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11 C12 1.351(10) . ?
C11 H11A 0.9500 . ?
C11B C108 1.541(12) . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(9) . ?
C13 C18 1.404(9) . ?
C14 C15 1.386(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(10) . ?
C16 C100 1.538(10) . ?
C17 C18 1.384(9) . ?
C17 H17A 0.9500 . ?
C17B C116 1.530(11) . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18 H18A 0.9500 . ?
C18B C116 1.546(12) . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19 C20 1.359(10) . ?
C19 C24 1.385(10) . ?
C19B C116 1.514(11) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20 C21 1.402(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(11) . ?
C21 H21A 0.9500 . ?
C21B C120 1.532(11) . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22 C23 1.352(11) . ?
C22 C104 1.558(11) . ?
C22B C120 1.570(11) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23 C24 1.404(10) . ?
C23 H23A 0.9500 . ?
C23B C120 1.510(11) . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24 H24A 0.9500 . ?
C25 C30 1.370(10) . ?
C25 C26 1.392(9) . ?
C25B C124 1.602(11) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26 C27 1.377(10) . ?
C26 H26A 0.9500 . ?
C26B C124 1.538(10) . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27 C28 1.375(11) . ?
C27 H27A 0.9500 . ?
C27B C124 1.482(11) . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28 C29 1.387(11) . ?
C28 C108 1.568(10) . ?
C29 C30 1.381(10) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.411(9) . ?
C31 C36 1.415(9) . ?
C32 C33 1.367(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.412(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(10) . ?
C34 C112 1.524(10) . ?
C35 C36 1.414(9) . ?
C35 H35A 0.9500 . ?
C36 C38 1.467(9) . ?
C37 C46 1.397(9) . ?
C37 C38 1.442(9) . ?
C38 C39 1.404(9) . ?
C39 C40 1.424(9) . ?
C39 C91 1.478(9) . ?
C40 C45 1.415(9) . ?
C40 C41 1.431(9) . ?
C41 C42 1.389(10) . ?
C41 C89 1.478(9) . ?
C42 C43 1.398(10) . ?
C43 C44 1.369(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.424(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.437(9) . ?
C47 C48 1.422(9) . ?
C47 C52 1.428(9) . ?
C47 C53 1.457(9) . ?
C48 C49 1.388(9) . ?
C48 C59 1.482(9) . ?
C49 C50 1.403(9) . ?
C49 C65 1.515(8) . ?
C50 C51 1.418(9) . ?
C50 C71 1.494(9) . ?
C51 C52 1.424(9) . ?
C51 C77 1.483(9) . ?
C52 C83 1.448(9) . ?
C53 C58 1.419(9) . ?
C53 C54 1.420(9) . ?
C54 C55 1.390(9) . ?
C54 C84 1.429(9) . ?
C55 C56 1.378(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.403(10) . ?
C56 C116 1.561(9) . ?
C57 C58 1.339(10) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.379(10) . ?
C59 C60 1.383(9) . ?
C60 C61 1.407(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.370(11) . ?
C61 H61A 0.9500 . ?
C62 C63 1.372(11) . ?
C62 C120 1.558(9) . ?
C63 C64 1.409(10) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 C66 1.369(9) . ?
C65 C70 1.388(9) . ?
C66 C67 1.397(9) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(10) . ?
C67 H67A 0.9500 . ?
C68 C69 1.381(10) . ?
C68 C124 1.551(9) . ?
C69 C70 1.405(10) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.398(10) . ?
C71 C76 1.399(9) . ?
C72 C73 1.391(9) . ?
C72 H72A 0.9500 . ?
C73 C74 1.386(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.387(10) . ?
C74 C128 1.541(10) . ?
C75 C76 1.364(10) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C78 1.411(9) . ?
C77 C82 1.412(9) . ?
C78 C79 1.367(10) . ?
C78 H78A 0.9500 . ?
C79 C80 1.420(10) . ?
C79 H79A 0.9500 . ?
C80 C81 1.360(9) . ?
C80 C132 1.531(9) . ?
C81 C82 1.400(9) . ?
C81 H81A 0.9500 . ?
C82 C92 1.452(9) . ?
C83 C84 1.412(9) . ?
C83 C92 1.419(9) . ?
C84 C85 1.452(9) . ?
C85 C86 1.402(9) . ?
C85 C90 1.406(9) . ?
C86 C87 1.364(10) . ?
C86 H86A 0.9500 . ?
C87 C88 1.395(10) . ?
C87 H87A 0.9500 . ?
C88 C89 1.368(9) . ?
C89 C90 1.411(9) . ?
C90 C91 1.425(9) . ?
C91 C92 1.421(9) . ?
C93 C94 1.514(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93A C94A 1.519(14) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94 C95 1.516(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94A C95A 1.511(14) . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C96 C97 1.510(12) . ?
C96 C99 1.520(13) . ?
C96 C98 1.534(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C102 1.517(12) . ?
C100 C101 1.518(12) . ?
C100 C103 1.531(12) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 C106 1.501(11) . ?
C104 C107 1.552(12) . ?
C104 C105 1.555(12) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 C111 1.518(12) . ?
C108 C110 1.519(12) . ?
C108 C109 1.558(12) . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C112 C114 1.519(12) . ?
C112 C113 1.524(11) . ?
C112 C115 1.552(12) . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C114 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C115 H11S 0.9800 . ?
C116 C118 1.508(12) . ?
C116 C117 1.538(11) . ?
C116 C119 1.543(11) . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C118 H11Y 0.9800 . ?
C119 H11Z 0.9800 . ?
C119 H12B 0.9800 . ?
C119 H12C 0.9800 . ?
C120 C121 1.523(11) . ?
C120 C122 1.527(11) . ?
C120 C123 1.564(11) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C124 C125 1.470(10) . ?
C124 C126 1.564(11) . ?
C124 C127 1.573(11) . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C128 C131 1.499(12) . ?
C128 C129 1.528(12) . ?
C128 C130 1.550(11) . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C135 1.517(11) . ?
C132 C134 1.532(11) . ?
C132 C133 1.537(10) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 Cl1 1.721(11) . ?
C136 Cl2 1.726(11) . ?
C136 Cl2A 1.801(12) . ?
C136 Cl1A 1.811(13) . ?
C137 Cl4 1.719(12) . ?
C137 Cl3 1.752(12) . ?
C137 Cl3A 1.759(13) . ?
C137 Cl4A 1.803(13) . ?
C138 Cl7 1.17(4) . ?
C138 Cl5 1.752(14) . ?
C138 Cl6 1.777(14) . ?
C139 Cl7 1.768(14) . ?
C139 Cl8 1.774(14) . ?
C140 Cl9 1.763(14) . ?
C140 Cl10 1.765(14) . ?
C40B Cl0B 1.749(14) . ?
C40B Cl9A 1.761(14) . ?
C141 Cl12 1.753(14) . ?
C141 Cl12 1.753(14) 2_765 ?
C141 Cl11 1.763(13) . ?
C141 Cl11 1.764(13) 2_765 ?
Cl5 Cl5 1.38(8) 2_665 ?
Cl8 Cl9 1.31(4) . ?
Cl5A Cl5A 1.58(8) 2_665 ?
Cl5A Cl7A 2.29(5) 2_665 ?
Cl5A Cl6A 2.39(7) 2_665 ?
Cl6A Cl7A 1.44(6) . ?
Cl8A Cl9A 2.39(5) . ?
Cl11 Cl12 0.40(5) 2_765 ?

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
C42 O1 C93 121.2(11) . . ?
C42 O1 C93A 119(2) . . ?
C95 O2 C88 124.1(8) . . ?
C88 O2 C95A 113.0(10) . . ?
C2 C1 C6 118.6(6) . . ?
C2 C1 C7 124.0(6) . . ?
C6 C1 C7 117.3(6) . . ?
C1 C2 C3 120.7(6) . . ?
C1 C2 C13 119.9(6) . . ?
C3 C2 C13 119.1(6) . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 C19 118.0(6) . . ?
C4 C3 C19 121.7(6) . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 C25 121.7(6) . . ?
C3 C4 C25 118.1(6) . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 C31 126.0(6) . . ?
C6 C5 C31 114.9(6) . . ?
C104 C05B H05A 109.5 . . ?
C104 C05B H05B 109.5 . . ?
H05A C05B H05B 109.5 . . ?
C104 C05B H05C 109.5 . . ?
H05A C05B H05C 109.5 . . ?
H05B C05B H05C 109.5 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 C37 118.1(5) . . ?
C5 C6 C37 121.1(6) . . ?
C104 C06B H06A 109.5 . . ?
C104 C06B H06B 109.5 . . ?
H06A C06B H06B 109.5 . . ?
C104 C06B H06C 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C8 C7 C12 117.2(6) . . ?
C8 C7 C1 119.5(6) . . ?
C12 C7 C1 122.8(6) . . ?
C104 C07B H07A 109.5 . . ?
C104 C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C104 C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 C46 121.8(6) . . ?
C7 C8 C46 118.7(6) . . ?
C10 C9 C8 122.9(6) . . ?
C10 C9 H9A 118.6 . . ?
C8 C9 H9A 118.6 . . ?
C108 C09B H09A 109.5 . . ?
C108 C09B H09B 109.5 . . ?
H09A C09B H09B 109.5 . . ?
C108 C09B H09C 109.5 . . ?
H09A C09B H09C 109.5 . . ?
H09B C09B H09C 109.5 . . ?
C9 C10 C11 117.0(6) . . ?
C9 C10 C96 123.5(6) . . ?
C11 C10 C96 119.6(6) . . ?
C108 C10B H10A 109.5 . . ?
C108 C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C108 C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C12 C11 C10 122.0(7) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C108 C11B H11B 109.5 . . ?
C108 C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C108 C11B H11D 109.5 . . ?
H11B C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C11 C12 C7 121.6(6) . . ?
C11 C12 H12A 119.2 . . ?
C7 C12 H12A 119.2 . . ?
C14 C13 C18 117.2(6) . . ?
C14 C13 C2 119.5(6) . . ?
C18 C13 C2 123.3(6) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 122.4(7) . . ?
C16 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C15 C16 C17 116.6(6) . . ?
C15 C16 C100 123.5(6) . . ?
C17 C16 C100 119.9(6) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C116 C17B H17B 109.5 . . ?
C116 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C116 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C17 C18 C13 120.7(6) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C116 C18B H18B 109.5 . . ?
C116 C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C116 C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C20 C19 C24 117.7(7) . . ?
C20 C19 C3 118.0(6) . . ?
C24 C19 C3 123.7(7) . . ?
C116 C19B H19A 109.5 . . ?
C116 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C116 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C19 C20 C21 121.8(7) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C22 C21 C20 120.5(8) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C120 C21B H21B 109.5 . . ?
C120 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C120 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C23 C22 C21 117.6(7) . . ?
C23 C22 C104 122.2(7) . . ?
C21 C22 C104 120.1(7) . . ?
C120 C22B H22A 109.5 . . ?
C120 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C120 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C22 C23 C24 122.3(7) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C120 C23B H23B 109.5 . . ?
C120 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C120 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C19 C24 C23 120.0(7) . . ?
C19 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C30 C25 C26 117.7(6) . . ?
C30 C25 C4 121.3(6) . . ?
C26 C25 C4 120.9(6) . . ?
C124 C25B H25A 109.5 . . ?
C124 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C124 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C27 C26 C25 121.2(7) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C124 C26B H26B 109.5 . . ?
C124 C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C124 C26B H26D 109.5 . . ?
H26B C26B H26D 109.5 . . ?
H26C C26B H26D 109.5 . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C124 C27B H27B 109.5 . . ?
C124 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C124 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C27 C28 C29 117.0(7) . . ?
C27 C28 C108 119.7(6) . . ?
C29 C28 C108 123.2(7) . . ?
C30 C29 C28 122.0(7) . . ?
C30 C29 H29A 119.0 . . ?
C28 C29 H29A 119.0 . . ?
C25 C30 C29 120.7(6) . . ?
C25 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C32 C31 C36 116.9(6) . . ?
C32 C31 C5 122.1(6) . . ?
C36 C31 C5 120.5(6) . . ?
C33 C32 C31 122.8(7) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C35 C34 C33 116.9(6) . . ?
C35 C34 C112 123.2(7) . . ?
C33 C34 C112 119.8(7) . . ?
C34 C35 C36 122.9(6) . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C35 C36 C31 119.3(6) . . ?
C35 C36 C38 120.1(6) . . ?
C31 C36 C38 119.8(6) . . ?
C46 C37 C38 120.7(6) . . ?
C46 C37 C6 119.9(6) . . ?
C38 C37 C6 118.8(6) . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 C36 124.6(6) . . ?
C37 C38 C36 115.9(6) . . ?
C38 C39 C40 119.0(6) . . ?
C38 C39 C91 124.1(6) . . ?
C40 C39 C91 116.4(5) . . ?
C45 C40 C39 121.2(6) . . ?
C45 C40 C41 119.7(6) . . ?
C39 C40 C41 119.0(6) . . ?
C42 C41 C40 119.0(6) . . ?
C42 C41 C89 123.1(6) . . ?
C40 C41 C89 117.8(6) . . ?
O1 C42 C41 118.5(6) . . ?
O1 C42 C43 121.7(6) . . ?
C41 C42 C43 119.2(6) . . ?
C44 C43 C42 121.5(6) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C40 C45 C44 117.2(6) . . ?
C40 C45 C46 119.2(6) . . ?
C44 C45 C46 122.9(6) . . ?
C37 C46 C45 118.9(6) . . ?
C37 C46 C8 117.8(6) . . ?
C45 C46 C8 123.3(6) . . ?
C48 C47 C52 119.1(6) . . ?
C48 C47 C53 122.6(6) . . ?
C52 C47 C53 118.3(6) . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 C59 122.2(6) . . ?
C47 C48 C59 119.6(6) . . ?
C48 C49 C50 123.0(6) . . ?
C48 C49 C65 118.1(6) . . ?
C50 C49 C65 118.8(6) . . ?
C49 C50 C51 119.6(6) . . ?
C49 C50 C71 114.3(5) . . ?
C51 C50 C71 126.0(6) . . ?
C50 C51 C52 117.8(6) . . ?
C50 C51 C77 123.5(6) . . ?
C52 C51 C77 118.2(5) . . ?
C51 C52 C47 120.8(6) . . ?
C51 C52 C83 121.6(5) . . ?
C47 C52 C83 117.4(5) . . ?
C58 C53 C54 116.9(6) . . ?
C58 C53 C47 123.2(6) . . ?
C54 C53 C47 119.6(6) . . ?
C55 C54 C53 118.6(6) . . ?
C55 C54 C84 122.5(6) . . ?
C53 C54 C84 118.1(6) . . ?
C56 C55 C54 123.5(6) . . ?
C56 C55 H55A 118.3 . . ?
C54 C55 H55A 118.3 . . ?
C55 C56 C57 117.0(6) . . ?
C55 C56 C116 122.3(6) . . ?
C57 C56 C116 120.7(6) . . ?
C58 C57 C56 121.4(6) . . ?
C58 C57 H57A 119.3 . . ?
C56 C57 H57A 119.3 . . ?
C57 C58 C53 122.5(7) . . ?
C57 C58 H58A 118.8 . . ?
C53 C58 H58A 118.8 . . ?
C64 C59 C60 118.1(6) . . ?
C64 C59 C48 122.3(6) . . ?
C60 C59 C48 119.5(6) . . ?
C59 C60 C61 120.9(7) . . ?
C59 C60 H60A 119.6 . . ?
C61 C60 H60A 119.6 . . ?
C62 C61 C60 120.4(7) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C61 C62 C63 119.1(6) . . ?
C61 C62 C120 120.0(7) . . ?
C63 C62 C120 120.8(7) . . ?
C62 C63 C64 120.5(7) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C59 C64 C63 120.7(7) . . ?
C59 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C66 C65 C70 118.6(6) . . ?
C66 C65 C49 119.3(6) . . ?
C70 C65 C49 122.1(6) . . ?
C65 C66 C67 121.2(6) . . ?
C65 C66 H66A 119.4 . . ?
C67 C66 H66A 119.4 . . ?
C68 C67 C66 121.3(7) . . ?
C68 C67 H67A 119.4 . . ?
C66 C67 H67A 119.4 . . ?
C67 C68 C69 117.6(6) . . ?
C67 C68 C124 122.0(6) . . ?
C69 C68 C124 120.4(6) . . ?
C68 C69 C70 122.0(7) . . ?
C68 C69 H69A 119.0 . . ?
C70 C69 H69A 119.0 . . ?
C65 C70 C69 119.3(6) . . ?
C65 C70 H70A 120.3 . . ?
C69 C70 H70A 120.3 . . ?
C72 C71 C76 117.0(6) . . ?
C72 C71 C50 121.4(6) . . ?
C76 C71 C50 121.1(6) . . ?
C73 C72 C71 120.4(6) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C74 C73 C72 122.0(7) . . ?
C74 C73 H73A 119.0 . . ?
C72 C73 H73A 119.0 . . ?
C73 C74 C75 116.8(6) . . ?
C73 C74 C128 121.8(7) . . ?
C75 C74 C128 121.3(6) . . ?
C76 C75 C74 122.1(7) . . ?
C76 C75 H75A 118.9 . . ?
C74 C75 H75A 118.9 . . ?
C75 C76 C71 121.5(7) . . ?
C75 C76 H76A 119.2 . . ?
C71 C76 H76A 119.2 . . ?
C78 C77 C82 115.9(6) . . ?
C78 C77 C51 124.3(6) . . ?
C82 C77 C51 119.3(6) . . ?
C79 C78 C77 122.4(6) . . ?
C79 C78 H78A 118.8 . . ?
C77 C78 H78A 118.8 . . ?
C78 C79 C80 121.4(6) . . ?
C78 C79 H79A 119.3 . . ?
C80 C79 H79A 119.3 . . ?
C81 C80 C79 115.7(6) . . ?
C81 C80 C132 123.6(6) . . ?
C79 C80 C132 120.7(6) . . ?
C80 C81 C82 124.3(6) . . ?
C80 C81 H81A 117.8 . . ?
C82 C81 H81A 117.8 . . ?
C81 C82 C77 119.3(6) . . ?
C81 C82 C92 119.0(6) . . ?
C77 C82 C92 121.1(6) . . ?
C84 C83 C92 120.3(6) . . ?
C84 C83 C52 120.2(6) . . ?
C92 C83 C52 119.5(6) . . ?
C83 C84 C54 119.5(6) . . ?
C83 C84 C85 117.0(6) . . ?
C54 C84 C85 123.4(6) . . ?
C86 C85 C90 118.3(6) . . ?
C86 C85 C84 123.3(6) . . ?
C90 C85 C84 118.3(6) . . ?
C87 C86 C85 120.5(6) . . ?
C87 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
C86 C87 C88 120.4(6) . . ?
C86 C87 H87A 119.8 . . ?
C88 C87 H87A 119.8 . . ?
C89 C88 O2 117.3(6) . . ?
C89 C88 C87 120.8(6) . . ?
O2 C88 C87 121.6(6) . . ?
C88 C89 C90 118.5(6) . . ?
C88 C89 C41 124.0(6) . . ?
C90 C89 C41 117.5(6) . . ?
C85 C90 C89 120.6(6) . . ?
C85 C90 C91 120.4(6) . . ?
C89 C90 C91 119.0(6) . . ?
C92 C91 C90 116.2(6) . . ?
C92 C91 C39 126.4(6) . . ?
C90 C91 C39 117.4(5) . . ?
C83 C92 C91 118.6(6) . . ?
C83 C92 C82 119.0(6) . . ?
C91 C92 C82 122.2(6) . . ?
O1 C93 C94 108.6(16) . . ?
O1 C93 H93A 110.0 . . ?
C94 C93 H93A 110.0 . . ?
O1 C93 H93B 110.0 . . ?
C94 C93 H93B 110.0 . . ?
H93A C93 H93B 108.4 . . ?
C94A C93A O1 107(3) . . ?
C94A C93A H93C 110.3 . . ?
O1 C93A H93C 110.3 . . ?
C94A C93A H93D 110.3 . . ?
O1 C93A H93D 110.3 . . ?
H93C C93A H93D 108.6 . . ?
C93 C94 C95 110.6(14) . . ?
C93 C94 H94A 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C95 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C95A C94A C93A 110(3) . . ?
C95A C94A H94C 109.6 . . ?
C93A C94A H94C 109.6 . . ?
C95A C94A H94D 109.6 . . ?
C93A C94A H94D 109.6 . . ?
H94C C94A H94D 108.1 . . ?
O2 C95 C94 112.0(11) . . ?
O2 C95 H95A 109.2 . . ?
C94 C95 H95A 109.2 . . ?
O2 C95 H95B 109.2 . . ?
C94 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C94A C95A O2 94.8(18) . . ?
C94A C95A H95C 112.8 . . ?
O2 C95A H95C 112.8 . . ?
C94A C95A H95D 112.8 . . ?
O2 C95A H95D 112.8 . . ?
H95C C95A H95D 110.2 . . ?
C97 C96 C99 109.6(9) . . ?
C97 C96 C98 108.6(8) . . ?
C99 C96 C98 108.5(8) . . ?
C97 C96 C10 111.5(7) . . ?
C99 C96 C10 109.9(7) . . ?
C98 C96 C10 108.7(7) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C102 C100 C101 110.3(8) . . ?
C102 C100 C103 107.8(8) . . ?
C101 C100 C103 108.0(8) . . ?
C102 C100 C16 110.2(6) . . ?
C101 C100 C16 111.8(7) . . ?
C103 C100 C16 108.5(7) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C103 H10J 109.5 . . ?
C100 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C100 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C05B C104 C07B 113.0(12) . . ?
C05B C104 C06B 112.8(12) . . ?
C07B C104 C06B 103.8(12) . . ?
C106 C104 C107 112.4(12) . . ?
C106 C104 C105 111.4(12) . . ?
C107 C104 C105 103.3(11) . . ?
C106 C104 C22 113.1(9) . . ?
C05B C104 C22 111.4(9) . . ?
C07B C104 C22 109.8(9) . . ?
C06B C104 C22 105.6(9) . . ?
C107 C104 C22 106.3(9) . . ?
C105 C104 C22 109.9(9) . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C104 C106 H10P 109.5 . . ?
C104 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C104 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C104 C107 H10S 109.5 . . ?
C104 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C104 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C111 C108 C110 109.1(12) . . ?
C10B C108 C09B 108.5(12) . . ?
C10B C108 C11B 111.9(13) . . ?
C09B C108 C11B 107.8(11) . . ?
C111 C108 C109 107.0(11) . . ?
C110 C108 C109 110.8(12) . . ?
C111 C108 C28 111.8(10) . . ?
C110 C108 C28 111.7(11) . . ?
C10B C108 C28 111.6(11) . . ?
C09B C108 C28 112.0(10) . . ?
C11B C108 C28 104.9(9) . . ?
C109 C108 C28 106.3(10) . . ?
C108 C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C108 C109 H10X 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 109.5 . . ?
C108 C110 H11E 109.5 . . ?
C108 C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C108 C110 H11G 109.5 . . ?
H11E C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C108 C111 H11H 109.5 . . ?
C108 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C108 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C114 C112 C113 108.0(7) . . ?
C114 C112 C34 111.8(6) . . ?
C113 C112 C34 111.0(6) . . ?
C114 C112 C115 108.7(7) . . ?
C113 C112 C115 108.9(7) . . ?
C34 C112 C115 108.4(7) . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C112 C113 H11M 109.5 . . ?
H11K C113 H11M 109.5 . . ?
H11L C113 H11M 109.5 . . ?
C112 C114 H11N 109.5 . . ?
C112 C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C112 C114 H11P 109.5 . . ?
H11N C114 H11P 109.5 . . ?
H11O C114 H11P 109.5 . . ?
C112 C115 H11Q 109.5 . . ?
C112 C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C112 C115 H11S 109.5 . . ?
H11Q C115 H11S 109.5 . . ?
H11R C115 H11S 109.5 . . ?
C19B C116 C17B 111.8(12) . . ?
C118 C116 C117 110.8(11) . . ?
C118 C116 C119 110.6(12) . . ?
C117 C116 C119 106.9(12) . . ?
C19B C116 C18B 111.3(12) . . ?
C17B C116 C18B 106.4(11) . . ?
C118 C116 C56 111.1(11) . . ?
C19B C116 C56 109.7(12) . . ?
C17B C116 C56 112.3(10) . . ?
C117 C116 C56 109.7(10) . . ?
C119 C116 C56 107.6(11) . . ?
C18B C116 C56 105.1(10) . . ?
C116 C117 H11T 109.5 . . ?
C116 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C116 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
C116 C118 H11W 109.5 . . ?
C116 C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
C116 C118 H11Y 109.5 . . ?
H11W C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
C116 C119 H11Z 109.5 . . ?
C116 C119 H12B 109.5 . . ?
H11Z C119 H12B 109.5 . . ?
C116 C119 H12C 109.5 . . ?
H11Z C119 H12C 109.5 . . ?
H12B C119 H12C 109.5 . . ?
C121 C120 C122 111.3(11) . . ?
C23B C120 C21B 113.6(11) . . ?
C23B C120 C62 111.0(8) . . ?
C121 C120 C62 111.6(9) . . ?
C122 C120 C62 112.8(9) . . ?
C21B C120 C62 111.0(10) . . ?
C121 C120 C123 108.9(11) . . ?
C122 C120 C123 107.1(11) . . ?
C62 C120 C123 104.7(8) . . ?
C23B C120 C22B 108.2(11) . . ?
C21B C120 C22B 106.5(11) . . ?
C62 C120 C22B 106.2(8) . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C123 H12J 109.5 . . ?
C120 C123 H12K 109.5 . . ?
H12J C123 H12K 109.5 . . ?
C120 C123 H12L 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C27B C124 C26B 121.6(9) . . ?
C125 C124 C68 117.0(8) . . ?
C27B C124 C68 115.7(8) . . ?
C26B C124 C68 107.9(7) . . ?
C125 C124 C126 111.8(9) . . ?
C68 C124 C126 106.3(7) . . ?
C125 C124 C127 110.1(10) . . ?
C68 C124 C127 106.2(7) . . ?
C126 C124 C127 104.6(9) . . ?
C27B C124 C25B 105.3(10) . . ?
C26B C124 C25B 100.7(9) . . ?
C68 C124 C25B 102.5(7) . . ?
C124 C125 H12M 109.5 . . ?
C124 C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C126 H12P 109.5 . . ?
C124 C126 H12Q 109.5 . . ?
H12P C126 H12Q 109.5 . . ?
C124 C126 H12R 109.5 . . ?
H12P C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C124 C127 H12S 109.5 . . ?
C124 C127 H12T 109.5 . . ?
H12S C127 H12T 109.5 . . ?
C124 C127 H12U 109.5 . . ?
H12S C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C131 C128 C129 109.5(7) . . ?
C131 C128 C74 110.4(7) . . ?
C129 C128 C74 113.3(6) . . ?
C131 C128 C130 110.0(7) . . ?
C129 C128 C130 105.7(7) . . ?
C74 C128 C130 107.8(6) . . ?
C128 C129 H12V 109.5 . . ?
C128 C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
C128 C129 H12X 109.5 . . ?
H12V C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C135 C132 C80 111.7(6) . . ?
C135 C132 C134 109.2(7) . . ?
C80 C132 C134 109.0(6) . . ?
C135 C132 C133 109.3(7) . . ?
C80 C132 C133 108.2(6) . . ?
C134 C132 C133 109.5(6) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C134 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C132 C135 H13M 109.5 . . ?
C132 C135 H13N 109.5 . . ?
H13M C135 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
Cl1 C136 Cl2 119.8(9) . . ?
Cl2A C136 Cl1A 97.1(10) . . ?
Cl4 C137 Cl3 112.7(10) . . ?
Cl3A C137 Cl4A 104.9(12) . . ?
Cl7 C138 Cl5 115(3) . . ?
Cl7 C138 Cl6 122(3) . . ?
Cl5 C138 Cl6 107.4(16) . . ?
Cl7 C139 Cl8 107.5(16) . . ?
Cl9 C140 Cl10 109.6(16) . . ?
Cl0B C40B Cl9A 106.8(16) . . ?
Cl12 C141 Cl12 105(3) . 2_765 ?
Cl12 C141 Cl11 110.5(11) . . ?
Cl12 C141 Cl11 13.1(17) 2_765 . ?
Cl12 C141 Cl11 13.1(17) . 2_765 ?
Cl12 C141 Cl11 110.5(11) 2_765 2_765 ?
Cl11 C141 Cl11 118(2) . 2_765 ?
Cl5 Cl5 C138 114(3) 2_665 . ?
C138 Cl7 C139 123(4) . . ?
Cl9 Cl8 C139 127(4) . . ?
Cl8 Cl9 C140 105(3) . . ?
C40B Cl9A Cl8A 131(2) . . ?
Cl12 Cl11 C141 82(3) 2_765 . ?
Cl11 Cl12 C141 85(3) 2_765 . ?

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
C6 C1 C2 C3 -8.0(9) . . . . ?
C7 C1 C2 C3 169.8(6) . . . . ?
C6 C1 C2 C13 165.5(6) . . . . ?
C7 C1 C2 C13 -16.7(10) . . . . ?
C1 C2 C3 C4 -2.6(10) . . . . ?
C13 C2 C3 C4 -176.2(6) . . . . ?
C1 C2 C3 C19 171.0(6) . . . . ?
C13 C2 C3 C19 -2.5(9) . . . . ?
C2 C3 C4 C5 7.3(10) . . . . ?
C19 C3 C4 C5 -166.0(6) . . . . ?
C2 C3 C4 C25 -177.4(6) . . . . ?
C19 C3 C4 C25 9.3(9) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C25 C4 C5 C6 -176.4(6) . . . . ?
C3 C4 C5 C31 -177.9(6) . . . . ?
C25 C4 C5 C31 7.0(10) . . . . ?
C2 C1 C6 C5 14.1(9) . . . . ?
C7 C1 C6 C5 -163.9(6) . . . . ?
C2 C1 C6 C37 -157.3(6) . . . . ?
C7 C1 C6 C37 24.8(9) . . . . ?
C4 C5 C6 C1 -9.5(9) . . . . ?
C31 C5 C6 C1 167.5(6) . . . . ?
C4 C5 C6 C37 161.6(6) . . . . ?
C31 C5 C6 C37 -21.4(9) . . . . ?
C2 C1 C7 C8 160.7(6) . . . . ?
C6 C1 C7 C8 -21.5(9) . . . . ?
C2 C1 C7 C12 -27.4(10) . . . . ?
C6 C1 C7 C12 150.4(6) . . . . ?
C12 C7 C8 C9 -1.6(9) . . . . ?
C1 C7 C8 C9 170.7(6) . . . . ?
C12 C7 C8 C46 -175.8(6) . . . . ?
C1 C7 C8 C46 -3.5(9) . . . . ?
C7 C8 C9 C10 4.6(10) . . . . ?
C46 C8 C9 C10 178.6(7) . . . . ?
C8 C9 C10 C11 -3.6(11) . . . . ?
C8 C9 C10 C96 177.0(7) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C96 C10 C11 C12 179.2(7) . . . . ?
C10 C11 C12 C7 3.0(11) . . . . ?
C8 C7 C12 C11 -2.0(10) . . . . ?
C1 C7 C12 C11 -174.1(7) . . . . ?
C1 C2 C13 C14 -56.2(9) . . . . ?
C3 C2 C13 C14 117.4(7) . . . . ?
C1 C2 C13 C18 122.2(7) . . . . ?
C3 C2 C13 C18 -64.2(9) . . . . ?
C18 C13 C14 C15 -3.0(10) . . . . ?
C2 C13 C14 C15 175.5(6) . . . . ?
C13 C14 C15 C16 0.6(11) . . . . ?
C14 C15 C16 C17 1.8(11) . . . . ?
C14 C15 C16 C100 -178.0(7) . . . . ?
C15 C16 C17 C18 -1.7(10) . . . . ?
C100 C16 C17 C18 178.1(7) . . . . ?
C16 C17 C18 C13 -0.8(11) . . . . ?
C14 C13 C18 C17 3.1(10) . . . . ?
C2 C13 C18 C17 -175.3(6) . . . . ?
C2 C3 C19 C20 -69.4(9) . . . . ?
C4 C3 C19 C20 104.1(8) . . . . ?
C2 C3 C19 C24 102.1(8) . . . . ?
C4 C3 C19 C24 -84.4(9) . . . . ?
C24 C19 C20 C21 -0.2(12) . . . . ?
C3 C19 C20 C21 171.9(8) . . . . ?
C19 C20 C21 C22 -0.9(14) . . . . ?
C20 C21 C22 C23 2.2(14) . . . . ?
C20 C21 C22 C104 -175.0(8) . . . . ?
C21 C22 C23 C24 -2.4(13) . . . . ?
C104 C22 C23 C24 174.7(8) . . . . ?
C20 C19 C24 C23 -0.1(12) . . . . ?
C3 C19 C24 C23 -171.6(7) . . . . ?
C22 C23 C24 C19 1.4(13) . . . . ?
C5 C4 C25 C30 66.1(9) . . . . ?
C3 C4 C25 C30 -109.1(8) . . . . ?
C5 C4 C25 C26 -110.0(8) . . . . ?
C3 C4 C25 C26 74.8(9) . . . . ?
C30 C25 C26 C27 -0.4(11) . . . . ?
C4 C25 C26 C27 175.9(7) . . . . ?
C25 C26 C27 C28 1.3(12) . . . . ?
C26 C27 C28 C29 -1.5(13) . . . . ?
C26 C27 C28 C108 -178.3(8) . . . . ?
C27 C28 C29 C30 0.7(14) . . . . ?
C108 C28 C29 C30 177.4(8) . . . . ?
C26 C25 C30 C29 -0.4(11) . . . . ?
C4 C25 C30 C29 -176.6(7) . . . . ?
C28 C29 C30 C25 0.2(14) . . . . ?
C4 C5 C31 C32 27.9(10) . . . . ?
C6 C5 C31 C32 -148.8(7) . . . . ?
C4 C5 C31 C36 -160.0(6) . . . . ?
C6 C5 C31 C36 23.3(9) . . . . ?
C36 C31 C32 C33 -0.8(11) . . . . ?
C5 C31 C32 C33 171.6(7) . . . . ?
C31 C32 C33 C34 -0.2(12) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C32 C33 C34 C112 -178.2(7) . . . . ?
C33 C34 C35 C36 1.6(10) . . . . ?
C112 C34 C35 C36 179.6(7) . . . . ?
C34 C35 C36 C31 -2.7(10) . . . . ?
C34 C35 C36 C38 -172.2(6) . . . . ?
C32 C31 C36 C35 2.2(9) . . . . ?
C5 C31 C36 C35 -170.3(6) . . . . ?
C32 C31 C36 C38 171.8(6) . . . . ?
C5 C31 C36 C38 -0.7(10) . . . . ?
C1 C6 C37 C46 -3.3(9) . . . . ?
C5 C6 C37 C46 -174.6(6) . . . . ?
C1 C6 C37 C38 168.4(6) . . . . ?
C5 C6 C37 C38 -2.9(9) . . . . ?
C46 C37 C38 C39 13.3(10) . . . . ?
C6 C37 C38 C39 -158.4(6) . . . . ?
C46 C37 C38 C36 -162.6(6) . . . . ?
C6 C37 C38 C36 25.7(9) . . . . ?
C35 C36 C38 C39 -30.1(10) . . . . ?
C31 C36 C38 C39 160.4(6) . . . . ?
C35 C36 C38 C37 145.5(6) . . . . ?
C31 C36 C38 C37 -24.0(9) . . . . ?
C37 C38 C39 C40 -10.0(9) . . . . ?
C36 C38 C39 C40 165.5(6) . . . . ?
C37 C38 C39 C91 162.4(6) . . . . ?
C36 C38 C39 C91 -22.1(10) . . . . ?
C38 C39 C40 C45 6.7(10) . . . . ?
C91 C39 C40 C45 -166.2(6) . . . . ?
C38 C39 C40 C41 -176.0(6) . . . . ?
C91 C39 C40 C41 11.1(9) . . . . ?
C45 C40 C41 C42 18.8(10) . . . . ?
C39 C40 C41 C42 -158.5(6) . . . . ?
C45 C40 C41 C89 -162.6(6) . . . . ?
C39 C40 C41 C89 20.1(10) . . . . ?
C93 O1 C42 C41 129.8(11) . . . . ?
C93A O1 C42 C41 144.9(13) . . . . ?
C93 O1 C42 C43 -59.2(13) . . . . ?
C93A O1 C42 C43 -44.1(15) . . . . ?
C40 C41 C42 O1 158.7(6) . . . . ?
C89 C41 C42 O1 -19.8(10) . . . . ?
C40 C41 C42 C43 -12.5(10) . . . . ?
C89 C41 C42 C43 169.0(7) . . . . ?
O1 C42 C43 C44 -170.6(7) . . . . ?
C41 C42 C43 C44 0.4(11) . . . . ?
C42 C43 C44 C45 5.8(11) . . . . ?
C39 C40 C45 C44 164.7(6) . . . . ?
C41 C40 C45 C44 -12.6(10) . . . . ?
C39 C40 C45 C46 -6.1(10) . . . . ?
C41 C40 C45 C46 176.6(6) . . . . ?
C43 C44 C45 C40 0.5(10) . . . . ?
C43 C44 C45 C46 170.9(7) . . . . ?
C38 C37 C46 C45 -12.6(10) . . . . ?
C6 C37 C46 C45 159.0(6) . . . . ?
C38 C37 C46 C8 166.7(6) . . . . ?
C6 C37 C46 C8 -21.8(10) . . . . ?
C40 C45 C46 C37 9.0(10) . . . . ?
C44 C45 C46 C37 -161.2(7) . . . . ?
C40 C45 C46 C8 -170.2(6) . . . . ?
C44 C45 C46 C8 19.5(11) . . . . ?
C9 C8 C46 C37 -148.9(7) . . . . ?
C7 C8 C46 C37 25.2(9) . . . . ?
C9 C8 C46 C45 30.4(10) . . . . ?
C7 C8 C46 C45 -155.6(7) . . . . ?
C52 C47 C48 C49 10.7(9) . . . . ?
C53 C47 C48 C49 -168.8(6) . . . . ?
C52 C47 C48 C59 -164.0(6) . . . . ?
C53 C47 C48 C59 16.5(10) . . . . ?
C47 C48 C49 C50 1.4(10) . . . . ?
C59 C48 C49 C50 176.0(6) . . . . ?
C47 C48 C49 C65 -174.6(6) . . . . ?
C59 C48 C49 C65 0.0(10) . . . . ?
C48 C49 C50 C51 -10.2(10) . . . . ?
C65 C49 C50 C51 165.8(6) . . . . ?
C48 C49 C50 C71 173.0(6) . . . . ?
C65 C49 C50 C71 -10.9(9) . . . . ?
C49 C50 C51 C52 6.3(9) . . . . ?
C71 C50 C51 C52 -177.3(6) . . . . ?
C49 C50 C51 C77 -164.9(6) . . . . ?
C71 C50 C51 C77 11.5(10) . . . . ?
C50 C51 C52 C47 5.8(9) . . . . ?
C77 C51 C52 C47 177.5(6) . . . . ?
C50 C51 C52 C83 -169.1(6) . . . . ?
C77 C51 C52 C83 2.6(9) . . . . ?
C48 C47 C52 C51 -14.5(9) . . . . ?
C53 C47 C52 C51 165.1(6) . . . . ?
C48 C47 C52 C83 160.6(6) . . . . ?
C53 C47 C52 C83 -19.8(9) . . . . ?
C48 C47 C53 C58 29.6(10) . . . . ?
C52 C47 C53 C58 -149.9(7) . . . . ?
C48 C47 C53 C54 -156.2(6) . . . . ?
C52 C47 C53 C54 24.3(9) . . . . ?
C58 C53 C54 C55 -1.2(9) . . . . ?
C47 C53 C54 C55 -175.7(6) . . . . ?
C58 C53 C54 C84 169.0(6) . . . . ?
C47 C53 C54 C84 -5.6(9) . . . . ?
C53 C54 C55 C56 -0.8(10) . . . . ?
C84 C54 C55 C56 -170.5(7) . . . . ?
C54 C55 C56 C57 2.1(11) . . . . ?
C54 C55 C56 C116 -178.7(6) . . . . ?
C55 C56 C57 C58 -1.4(11) . . . . ?
C116 C56 C57 C58 179.4(7) . . . . ?
C56 C57 C58 C53 -0.6(11) . . . . ?
C54 C53 C58 C57 1.9(10) . . . . ?
C47 C53 C58 C57 176.2(7) . . . . ?
C49 C48 C59 C64 61.5(9) . . . . ?
C47 C48 C59 C64 -124.0(7) . . . . ?
C49 C48 C59 C60 -121.5(7) . . . . ?
C47 C48 C59 C60 53.0(9) . . . . ?
C64 C59 C60 C61 3.7(10) . . . . ?
C48 C59 C60 C61 -173.4(6) . . . . ?
C59 C60 C61 C62 0.3(11) . . . . ?
C60 C61 C62 C63 -4.0(11) . . . . ?
C60 C61 C62 C120 172.4(6) . . . . ?
C61 C62 C63 C64 3.6(11) . . . . ?
C120 C62 C63 C64 -172.7(6) . . . . ?
C60 C59 C64 C63 -4.1(10) . . . . ?
C48 C59 C64 C63 173.0(6) . . . . ?
C62 C63 C64 C59 0.5(11) . . . . ?
C48 C49 C65 C66 73.9(8) . . . . ?
C50 C49 C65 C66 -102.3(8) . . . . ?
C48 C49 C65 C70 -108.0(8) . . . . ?
C50 C49 C65 C70 75.8(9) . . . . ?
C70 C65 C66 C67 -3.1(10) . . . . ?
C49 C65 C66 C67 175.1(6) . . . . ?
C65 C66 C67 C68 1.2(11) . . . . ?
C66 C67 C68 C69 1.2(11) . . . . ?
C66 C67 C68 C124 -179.1(6) . . . . ?
C67 C68 C69 C70 -1.6(11) . . . . ?
C124 C68 C69 C70 178.7(6) . . . . ?
C66 C65 C70 C69 2.7(10) . . . . ?
C49 C65 C70 C69 -175.5(6) . . . . ?
C68 C69 C70 C65 -0.4(11) . . . . ?
C49 C50 C71 C72 74.3(8) . . . . ?
C51 C50 C71 C72 -102.2(8) . . . . ?
C49 C50 C71 C76 -97.3(8) . . . . ?
C51 C50 C71 C76 86.2(9) . . . . ?
C76 C71 C72 C73 2.2(10) . . . . ?
C50 C71 C72 C73 -169.8(6) . . . . ?
C71 C72 C73 C74 0.7(10) . . . . ?
C72 C73 C74 C75 -3.2(11) . . . . ?
C72 C73 C74 C128 174.9(6) . . . . ?
C73 C74 C75 C76 3.0(11) . . . . ?
C128 C74 C75 C76 -175.2(7) . . . . ?
C74 C75 C76 C71 -0.2(11) . . . . ?
C72 C71 C76 C75 -2.4(10) . . . . ?
C50 C71 C76 C75 169.5(6) . . . . ?
C50 C51 C77 C78 -4.5(10) . . . . ?
C52 C51 C77 C78 -175.6(6) . . . . ?
C50 C51 C77 C82 167.9(6) . . . . ?
C52 C51 C77 C82 -3.2(9) . . . . ?
C82 C77 C78 C79 -7.1(10) . . . . ?
C51 C77 C78 C79 165.5(7) . . . . ?
C77 C78 C79 C80 -1.7(12) . . . . ?
C78 C79 C80 C81 6.4(10) . . . . ?
C78 C79 C80 C132 -173.7(7) . . . . ?
C79 C80 C81 C82 -2.3(10) . . . . ?
C132 C80 C81 C82 177.8(6) . . . . ?
C80 C81 C82 C77 -6.5(10) . . . . ?
C80 C81 C82 C92 -177.5(6) . . . . ?
C78 C77 C82 C81 10.9(9) . . . . ?
C51 C77 C82 C81 -162.1(6) . . . . ?
C78 C77 C82 C92 -178.3(6) . . . . ?
C51 C77 C82 C92 8.7(9) . . . . ?
C51 C52 C83 C84 172.5(6) . . . . ?
C47 C52 C83 C84 -2.6(9) . . . . ?
C51 C52 C83 C92 -7.4(10) . . . . ?
C47 C52 C83 C92 177.6(6) . . . . ?
C92 C83 C84 C54 -158.6(6) . . . . ?
C52 C83 C84 C54 21.6(9) . . . . ?
C92 C83 C84 C85 18.2(9) . . . . ?
C52 C83 C84 C85 -161.6(6) . . . . ?
C55 C54 C84 C83 152.6(7) . . . . ?
C53 C54 C84 C83 -17.2(9) . . . . ?
C55 C54 C84 C85 -24.0(10) . . . . ?
C53 C54 C84 C85 166.3(6) . . . . ?
C83 C84 C85 C86 155.0(7) . . . . ?
C54 C84 C85 C86 -28.4(10) . . . . ?
C83 C84 C85 C90 -21.9(9) . . . . ?
C54 C84 C85 C90 154.7(6) . . . . ?
C90 C85 C86 C87 -6.2(11) . . . . ?
C84 C85 C86 C87 176.9(7) . . . . ?
C85 C86 C87 C88 3.3(12) . . . . ?
C95 O2 C88 C89 143.8(9) . . . . ?
C95A O2 C88 C89 124.8(12) . . . . ?
C95 O2 C88 C87 -41.3(12) . . . . ?
C95A O2 C88 C87 -60.3(14) . . . . ?
C86 C87 C88 C89 5.2(12) . . . . ?
C86 C87 C88 O2 -169.5(7) . . . . ?
O2 C88 C89 C90 164.6(6) . . . . ?
C87 C88 C89 C90 -10.4(11) . . . . ?
O2 C88 C89 C41 -15.9(10) . . . . ?
C87 C88 C89 C41 169.2(7) . . . . ?
C42 C41 C89 C88 -30.1(11) . . . . ?
C40 C41 C89 C88 151.3(7) . . . . ?
C42 C41 C89 C90 149.5(7) . . . . ?
C40 C41 C89 C90 -29.1(9) . . . . ?
C86 C85 C90 C89 0.8(10) . . . . ?
C84 C85 C90 C89 177.9(6) . . . . ?
C86 C85 C90 C91 -176.9(6) . . . . ?
C84 C85 C90 C91 0.2(10) . . . . ?
C88 C89 C90 C85 7.3(10) . . . . ?
C41 C89 C90 C85 -172.3(6) . . . . ?
C88 C89 C90 C91 -174.9(6) . . . . ?
C41 C89 C90 C91 5.5(9) . . . . ?
C85 C90 C91 C92 25.1(9) . . . . ?
C89 C90 C91 C92 -152.6(6) . . . . ?
C85 C90 C91 C39 -156.2(6) . . . . ?
C89 C90 C91 C39 26.0(9) . . . . ?
C38 C39 C91 C92 -28.8(11) . . . . ?
C40 C39 C91 C92 143.8(7) . . . . ?
C38 C39 C91 C90 152.7(6) . . . . ?
C40 C39 C91 C90 -34.7(9) . . . . ?
C84 C83 C92 C91 7.4(10) . . . . ?
C52 C83 C92 C91 -172.8(6) . . . . ?
C84 C83 C92 C82 -167.4(6) . . . . ?
C52 C83 C92 C82 12.5(9) . . . . ?
C90 C91 C92 C83 -28.9(9) . . . . ?
C39 C91 C92 C83 152.6(7) . . . . ?
C90 C91 C92 C82 145.7(6) . . . . ?
C39 C91 C92 C82 -32.8(10) . . . . ?
C81 C82 C92 C83 157.4(6) . . . . ?
C77 C82 C92 C83 -13.4(9) . . . . ?
C81 C82 C92 C91 -17.1(9) . . . . ?
C77 C82 C92 C91 172.1(6) . . . . ?
C42 O1 C93 C94 -128.4(13) . . . . ?
C42 O1 C93A C94A -91(3) . . . . ?
O1 C93 C94 C95 74.9(19) . . . . ?
O1 C93A C94A C95A -41(4) . . . . ?
C88 O2 C95 C94 -85.0(12) . . . . ?
C93 C94 C95 O2 -37.2(18) . . . . ?
C93A C94A C95A O2 88(3) . . . . ?
C88 O2 C95A C94A -141.0(14) . . . . ?
C9 C10 C96 C97 -5.0(12) . . . . ?
C11 C10 C96 C97 175.7(9) . . . . ?
C9 C10 C96 C99 116.8(9) . . . . ?
C11 C10 C96 C99 -62.6(10) . . . . ?
C9 C10 C96 C98 -124.6(8) . . . . ?
C11 C10 C96 C98 56.0(10) . . . . ?
C15 C16 C100 C102 126.3(9) . . . . ?
C17 C16 C100 C102 -53.5(10) . . . . ?
C15 C16 C100 C101 3.2(11) . . . . ?
C17 C16 C100 C101 -176.6(7) . . . . ?
C15 C16 C100 C103 -115.8(9) . . . . ?
C17 C16 C100 C103 64.4(9) . . . . ?
C23 C22 C104 C106 24.1(15) . . . . ?
C21 C22 C104 C106 -158.8(14) . . . . ?
C23 C22 C104 C05B -148.8(14) . . . . ?
C21 C22 C104 C05B 28.3(15) . . . . ?
C23 C22 C104 C07B -22.8(14) . . . . ?
C21 C22 C104 C07B 154.2(13) . . . . ?
C23 C22 C104 C06B 88.5(13) . . . . ?
C21 C22 C104 C06B -94.5(13) . . . . ?
C23 C22 C104 C107 -99.6(13) . . . . ?
C21 C22 C104 C107 77.4(13) . . . . ?
C23 C22 C104 C105 149.3(12) . . . . ?
C21 C22 C104 C105 -33.7(14) . . . . ?
C27 C28 C108 C111 54.0(14) . . . . ?
C29 C28 C108 C111 -122.6(13) . . . . ?
C27 C28 C108 C110 176.7(14) . . . . ?
C29 C28 C108 C110 0.1(16) . . . . ?
C27 C28 C108 C10B -161.4(14) . . . . ?
C29 C28 C108 C10B 22.0(16) . . . . ?
C27 C28 C108 C09B -39.4(14) . . . . ?
C29 C28 C108 C09B 144.0(12) . . . . ?
C27 C28 C108 C11B 77.2(12) . . . . ?
C29 C28 C108 C11B -99.4(12) . . . . ?
C27 C28 C108 C109 -62.4(12) . . . . ?
C29 C28 C108 C109 121.0(12) . . . . ?
C35 C34 C112 C114 -8.4(10) . . . . ?
C33 C34 C112 C114 169.5(7) . . . . ?
C35 C34 C112 C113 -129.0(8) . . . . ?
C33 C34 C112 C113 48.9(10) . . . . ?
C35 C34 C112 C115 111.4(8) . . . . ?
C33 C34 C112 C115 -70.7(9) . . . . ?
C55 C56 C116 C118 114.8(13) . . . . ?
C57 C56 C116 C118 -66.0(14) . . . . ?
C55 C56 C116 C19B -116.3(14) . . . . ?
C57 C56 C116 C19B 62.9(15) . . . . ?
C55 C56 C116 C17B 8.6(13) . . . . ?
C57 C56 C116 C17B -172.2(11) . . . . ?
C55 C56 C116 C117 -8.1(13) . . . . ?
C57 C56 C116 C117 171.1(11) . . . . ?
C55 C56 C116 C119 -124.1(14) . . . . ?
C57 C56 C116 C119 55.1(14) . . . . ?
C55 C56 C116 C18B 123.9(13) . . . . ?
C57 C56 C116 C18B -56.9(13) . . . . ?
C61 C62 C120 C23B -100.9(12) . . . . ?
C63 C62 C120 C23B 75.3(13) . . . . ?
C61 C62 C120 C121 52.1(13) . . . . ?
C63 C62 C120 C121 -131.7(11) . . . . ?
C61 C62 C120 C122 178.3(10) . . . . ?
C63 C62 C120 C122 -5.5(12) . . . . ?
C61 C62 C120 C21B 26.4(12) . . . . ?
C63 C62 C120 C21B -157.3(10) . . . . ?
C61 C62 C120 C123 -65.6(11) . . . . ?
C63 C62 C120 C123 110.7(11) . . . . ?
C61 C62 C120 C22B 141.7(10) . . . . ?
C63 C62 C120 C22B -42.0(11) . . . . ?
C67 C68 C124 C125 155.6(10) . . . . ?
C69 C68 C124 C125 -24.7(12) . . . . ?
C67 C68 C124 C27B 13.0(12) . . . . ?
C69 C68 C124 C27B -167.3(10) . . . . ?
C67 C68 C124 C26B -127.1(9) . . . . ?
C69 C68 C124 C26B 52.6(10) . . . . ?
C67 C68 C124 C126 -78.7(10) . . . . ?
C69 C68 C124 C126 101.0(9) . . . . ?
C67 C68 C124 C127 32.3(11) . . . . ?
C69 C68 C124 C127 -148.0(9) . . . . ?
C67 C68 C124 C25B 127.1(9) . . . . ?
C69 C68 C124 C25B -53.2(10) . . . . ?
C73 C74 C128 C131 118.0(8) . . . . ?
C75 C74 C128 C131 -63.9(9) . . . . ?
C73 C74 C128 C129 -5.2(10) . . . . ?
C75 C74 C128 C129 172.9(7) . . . . ?
C73 C74 C128 C130 -121.7(8) . . . . ?
C75 C74 C128 C130 56.4(10) . . . . ?
C81 C80 C132 C135 0.8(10) . . . . ?
C79 C80 C132 C135 -179.0(7) . . . . ?
C81 C80 C132 C134 121.5(8) . . . . ?
C79 C80 C132 C134 -58.4(9) . . . . ?
C81 C80 C132 C133 -119.5(8) . . . . ?
C79 C80 C132 C133 60.6(9) . . . . ?
Cl7 C138 Cl5 Cl5 55(4) . . . 2_665 ?
Cl6 C138 Cl5 Cl5 -84(3) . . . 2_665 ?
Cl5 C138 Cl7 C139 -82(5) . . . . ?
Cl6 C138 Cl7 C139 50(5) . . . . ?
Cl8 C139 Cl7 C138 140(4) . . . . ?
Cl7 C139 Cl8 Cl9 95(5) . . . . ?
C139 Cl8 Cl9 C140 -56(5) . . . . ?
Cl10 C140 Cl9 Cl8 -154(4) . . . . ?
Cl0B C40B Cl9A Cl8A 163(3) . . . . ?
Cl12 C141 Cl11 Cl12 -69(11) . . . 2_765 ?
Cl11 C141 Cl11 Cl12 -57(10) 2_765 . . 2_765 ?
Cl12 C141 Cl12 Cl11 115(11) 2_765 . . 2_765 ?
Cl11 C141 Cl12 Cl11 128(10) . . . 2_765 ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_A_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2411106'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong '
;Beijing Normal University
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_A                   
;
PROBLEM: Short Inter D...A Contact  O3W      ..O6W      .       2.40 Ang.  
RESPONSE: Due to the possible intermolecular hydrogen bonding interaction.
;
_vrf_PLAT306_A                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE:  Due to the H atom disorder of the solvent water molecules.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C135.75 H143 Cl1.50 O4.75'
_chemical_formula_weight         1903.67

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   35.1480(4)
_cell_length_b                   30.1006(4)
_cell_length_c                   11.7950(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12478.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    19834
_cell_measurement_theta_min      1.932
_cell_measurement_theta_max      62.500

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_F_000             4084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.741
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.62598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            70643
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_full        62.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19834
_reflns_number_gt                17826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_solution    'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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)+(0.1299P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 7052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19834
_refine_ls_number_parameters     1511
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1970
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.992
_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
O1 O 0.56627(10) 0.44895(14) -0.8229(3) 0.0525(10) Uani 1 1 d . . . . .
O1W O 0.5613(10) 0.5590(10) 0.315(3) 0.130(9) Uani 0.25 1 d . U P A 1
O2W O 0.9747(2) 0.4618(2) 0.6642(6) 0.124(2) Uani 1 1 d . . . . .
O2 O 0.56512(10) 0.36202(13) -0.8428(3) 0.0478(9) Uani 1 1 d . . . . .
O3W O 0.5385(7) 0.5505(8) 0.465(2) 0.094(7) Uani 0.25 1 d . U P B 2
O4W O 0.4358(8) 0.4144(9) -0.033(2) 0.108(8) Uani 0.25 1 d . U P C 1
O4WA O 0.4736(6) 0.4575(7) -0.071(2) 0.087(6) Uani 0.25 1 d . U P D 2
O5W O 0.5630(8) 0.4868(10) 0.619(3) 0.115(8) Uani 0.25 1 d . U P E 1
O5WA O 0.5521(8) 0.4673(10) 0.697(3) 0.125(9) Uani 0.25 1 d . U P F 2
O6W O 0.5199(6) 0.4882(7) 0.3508(19) 0.085(6) Uani 0.25 1 d . U P . .
Cl1 Cl 0.7665(3) 0.6551(4) -0.2374(6) 0.178(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.7671(3) 0.6687(2) 0.0075(6) 0.167(3) Uani 0.5 1 d D . P . .
Cl3 Cl 0.8056(3) 0.5504(5) 0.0584(13) 0.171(7) Uani 0.25 1 d D . P . .
Cl4 Cl 0.7687(3) 0.4658(4) 0.1085(8) 0.116(4) Uani 0.25 1 d D . P . .
C1 C 0.76116(14) 0.36488(16) -0.4205(4) 0.0351(10) Uani 1 1 d . . . . .
C2 C 0.80028(13) 0.35644(17) -0.3993(4) 0.0371(11) Uani 1 1 d . . . . .
C3 C 0.82822(14) 0.38402(17) -0.4466(4) 0.0380(11) Uani 1 1 d . . . . .
C4 C 0.81909(13) 0.42402(16) -0.5013(4) 0.0368(11) Uani 1 1 d . . . . .
C5 C 0.78025(14) 0.43599(17) -0.5083(4) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.75154(13) 0.40434(16) -0.4809(4) 0.0329(10) Uani 1 1 d . . . . .
C7 C 0.73043(13) 0.33205(17) -0.3976(4) 0.0364(11) Uani 1 1 d . . . . .
C8 C 0.69359(13) 0.33996(16) -0.4405(4) 0.0332(10) Uani 1 1 d . . . . .
C9 C 0.66725(14) 0.30459(16) -0.4473(4) 0.0372(11) Uani 1 1 d . . . . .
H9A H 0.643639 0.309639 -0.484316 0.045 Uiso 1 1 calc R U . . .
C10 C 0.67429(14) 0.26316(16) -0.4026(4) 0.0390(11) Uani 1 1 d D . . . .
C11 C 0.70906(15) 0.25798(18) -0.3456(5) 0.0451(12) Uani 1 1 d . . . . .
H11A H 0.714060 0.230942 -0.306839 0.054 Uiso 1 1 calc R U . . .
C12 C 0.73580(15) 0.29065(18) -0.3444(5) 0.0439(12) Uani 1 1 d . . . . .
H12A H 0.759113 0.285291 -0.306058 0.053 Uiso 1 1 calc R U . . .
C13 C 0.81602(13) 0.31773(16) -0.3324(4) 0.0363(11) Uani 1 1 d . . . . .
C14 C 0.81910(16) 0.32033(19) -0.2152(5) 0.0483(13) Uani 1 1 d . . . . .
H14A H 0.807735 0.344569 -0.176326 0.058 Uiso 1 1 calc R U . . .
C15 C 0.83837(17) 0.28834(19) -0.1543(5) 0.0505(13) Uani 1 1 d . . . . .
H15A H 0.840297 0.291101 -0.074261 0.061 Uiso 1 1 calc R U . . .
C16 C 0.85521(16) 0.25171(18) -0.2087(5) 0.0490(13) Uani 1 1 d D . . . .
C17 C 0.85047(16) 0.24862(17) -0.3250(5) 0.0447(12) Uani 1 1 d . . . . .
H17A H 0.860758 0.223796 -0.364108 0.054 Uiso 1 1 calc R U . . .
C18 C 0.83108(14) 0.28090(17) -0.3855(4) 0.0405(11) Uani 1 1 d . . . . .
H18A H 0.828089 0.277597 -0.465106 0.049 Uiso 1 1 calc R U . . .
C19 C 0.86908(13) 0.36884(16) -0.4457(4) 0.0375(11) Uani 1 1 d . . . . .
C20 C 0.89150(14) 0.36966(18) -0.3496(4) 0.0425(12) Uani 1 1 d . . . . .
H20A H 0.881690 0.381775 -0.281250 0.051 Uiso 1 1 calc R U . . .
C21 C 0.92836(15) 0.3529(2) -0.3523(5) 0.0487(13) Uani 1 1 d . . . . .
H21A H 0.943428 0.354091 -0.285551 0.058 Uiso 1 1 calc R U . . .
C22 C 0.94367(14) 0.33445(18) -0.4494(5) 0.0446(12) Uani 1 1 d D . . . .
C23 C 0.92154(15) 0.33509(19) -0.5459(5) 0.0472(13) Uani 1 1 d . . . . .
H23A H 0.931663 0.323747 -0.614757 0.057 Uiso 1 1 calc R U . . .
C24 C 0.88450(15) 0.35211(19) -0.5446(4) 0.0440(12) Uani 1 1 d . . . . .
H24A H 0.869837 0.352157 -0.612261 0.053 Uiso 1 1 calc R U . . .
C25 C 0.84873(14) 0.45161(16) -0.5567(4) 0.0385(11) Uani 1 1 d . . . . .
C26 C 0.87907(14) 0.46978(18) -0.4980(5) 0.0451(12) Uani 1 1 d . . . . .
H26A H 0.882901 0.462108 -0.420754 0.054 Uiso 1 1 calc R U . . .
C27 C 0.90410(16) 0.49921(19) -0.5508(6) 0.0527(14) Uani 1 1 d . . . . .
H27A H 0.924700 0.511446 -0.509029 0.063 Uiso 1 1 calc R U . . .
C28 C 0.89916(16) 0.51083(17) -0.6644(5) 0.0507(14) Uani 1 1 d D . . . .
C29 C 0.87012(17) 0.49078(19) -0.7233(5) 0.0502(14) Uani 1 1 d . . . . .
H29A H 0.867016 0.497184 -0.801662 0.060 Uiso 1 1 calc R U . . .
C30 C 0.84525(15) 0.46141(17) -0.6712(5) 0.0428(12) Uani 1 1 d . . . . .
H30A H 0.825599 0.447859 -0.714367 0.051 Uiso 1 1 calc R U . . .
C31 C 0.76797(13) 0.48062(16) -0.5434(4) 0.0370(11) Uani 1 1 d . . . . .
C32 C 0.78985(15) 0.51922(17) -0.5238(5) 0.0433(12) Uani 1 1 d . . . . .
H32A H 0.814397 0.516341 -0.490957 0.052 Uiso 1 1 calc R U . . .
C33 C 0.77671(16) 0.56051(18) -0.5508(5) 0.0481(13) Uani 1 1 d . . . . .
H33A H 0.792412 0.585658 -0.537493 0.058 Uiso 1 1 calc R U . . .
C34 C 0.74030(15) 0.56652(18) -0.5979(5) 0.0485(13) Uani 1 1 d D . . . .
C35 C 0.71841(15) 0.52988(17) -0.6142(5) 0.0452(12) Uani 1 1 d . . . . .
H35A H 0.693403 0.533525 -0.643282 0.054 Uiso 1 1 calc R U . . .
C36 C 0.73141(13) 0.48661(17) -0.5894(4) 0.0393(11) Uani 1 1 d . . . . .
C37 C 0.71341(13) 0.41197(16) -0.5224(4) 0.0345(10) Uani 1 1 d . . . . .
C38 C 0.70577(13) 0.44879(16) -0.5928(4) 0.0359(10) Uani 1 1 d . . . . .
C39 C 0.67148(14) 0.44775(17) -0.6591(4) 0.0394(11) Uani 1 1 d . . . . .
C40 C 0.66622(15) 0.47213(19) -0.7611(5) 0.0466(13) Uani 1 1 d . . . . .
H40A H 0.686662 0.489377 -0.790063 0.056 Uiso 1 1 calc R U . . .
C41 C 0.63281(15) 0.4714(2) -0.8179(5) 0.0499(13) Uani 1 1 d . . . . .
H41A H 0.629707 0.489009 -0.884042 0.060 Uiso 1 1 calc R U . . .
C42 C 0.60283(14) 0.44477(19) -0.7799(4) 0.0446(12) Uani 1 1 d . . . . .
C43 C 0.60780(14) 0.41579(17) -0.6887(4) 0.0386(11) Uani 1 1 d . . . . .
C44 C 0.64181(14) 0.41982(16) -0.6244(4) 0.0357(11) Uani 1 1 d . . . . .
C45 C 0.64595(13) 0.39287(15) -0.5251(4) 0.0336(10) Uani 1 1 d . . . . .
C46 C 0.68350(13) 0.38202(16) -0.4937(4) 0.0335(10) Uani 1 1 d . . . . .
C47 C 0.57950(13) 0.32202(16) -0.1995(4) 0.0351(10) Uani 1 1 d . . . . .
C48 C 0.55071(13) 0.29206(16) -0.1684(4) 0.0353(10) Uani 1 1 d . . . . .
C49 C 0.55899(14) 0.25859(17) -0.0874(4) 0.0368(11) Uani 1 1 d . . . . .
C50 C 0.59396(14) 0.25904(17) -0.0297(4) 0.0373(11) Uani 1 1 d . . . . .
C51 C 0.61993(14) 0.29425(17) -0.0472(4) 0.0366(10) Uani 1 1 d . . . . .
C52 C 0.61327(14) 0.32566(17) -0.1336(4) 0.0362(11) Uani 1 1 d . . . . .
C53 C 0.57642(13) 0.34489(16) -0.3078(4) 0.0350(10) Uani 1 1 d . . . . .
C54 C 0.60850(13) 0.36953(15) -0.3499(4) 0.0340(10) Uani 1 1 d . . . . .
C55 C 0.61084(13) 0.37851(15) -0.4673(4) 0.0335(10) Uani 1 1 d . . . . .
C56 C 0.57875(14) 0.36994(16) -0.5382(4) 0.0367(10) Uani 1 1 d . . . . .
C57 C 0.58019(13) 0.38213(17) -0.6558(4) 0.0386(11) Uani 1 1 d . . . . .
C58 C 0.55593(14) 0.36095(18) -0.7311(4) 0.0410(11) Uani 1 1 d . . . . .
C59 C 0.52581(16) 0.3349(2) -0.6898(5) 0.0478(13) Uani 1 1 d . . . . .
H59A H 0.509188 0.320504 -0.741621 0.057 Uiso 1 1 calc R U . . .
C60 C 0.52015(15) 0.32991(19) -0.5757(4) 0.0466(13) Uani 1 1 d . . . . .
H60A H 0.498312 0.314397 -0.549537 0.056 Uiso 1 1 calc R U . . .
C61 C 0.54631(14) 0.34753(18) -0.4956(4) 0.0385(11) Uani 1 1 d . . . . .
C62 C 0.54410(14) 0.33787(17) -0.3763(4) 0.0386(11) Uani 1 1 d . . . . .
C63 C 0.51310(14) 0.29846(17) -0.2178(4) 0.0364(10) Uani 1 1 d . . . . .
C64 C 0.50950(13) 0.32217(17) -0.3208(4) 0.0373(11) Uani 1 1 d . . . . .
C65 C 0.47341(15) 0.33356(19) -0.3609(4) 0.0451(12) Uani 1 1 d . . . . .
H65A H 0.471660 0.351231 -0.427467 0.054 Uiso 1 1 calc R U . . .
C66 C 0.44009(14) 0.3203(2) -0.3085(5) 0.0476(13) Uani 1 1 d D . . . .
C67 C 0.44390(15) 0.2957(2) -0.2079(5) 0.0485(13) Uani 1 1 d . . . . .
H67A H 0.421621 0.285794 -0.170009 0.058 Uiso 1 1 calc R U . . .
C68 C 0.47850(15) 0.28570(19) -0.1632(4) 0.0443(12) Uani 1 1 d . . . . .
H68A H 0.479706 0.269780 -0.093714 0.053 Uiso 1 1 calc R U . . .
C69 C 0.53259(14) 0.21974(16) -0.0735(4) 0.0377(11) Uani 1 1 d . . . . .
C70 C 0.52400(15) 0.19367(17) -0.1658(4) 0.0417(11) Uani 1 1 d . . . . .
H70A H 0.536460 0.199074 -0.235932 0.050 Uiso 1 1 calc R U . . .
C71 C 0.49723(15) 0.15933(18) -0.1584(5) 0.0444(12) Uani 1 1 d . . . . .
H71A H 0.491563 0.142262 -0.224012 0.053 Uiso 1 1 calc R U . . .
C72 C 0.47891(15) 0.14973(17) -0.0579(4) 0.0436(12) Uani 1 1 d D . . . .
C73 C 0.48858(16) 0.17508(18) 0.0357(4) 0.0447(12) Uani 1 1 d . . . . .
H73A H 0.476720 0.169041 0.106436 0.054 Uiso 1 1 calc R U . . .
C74 C 0.51514(15) 0.20905(17) 0.0289(4) 0.0416(11) Uani 1 1 d . . . . .
H74A H 0.521535 0.225315 0.095241 0.050 Uiso 1 1 calc R U . . .
C75 C 0.60364(15) 0.21916(18) 0.0410(4) 0.0418(11) Uani 1 1 d . . . . .
C76 C 0.60115(17) 0.2180(2) 0.1588(5) 0.0501(13) Uani 1 1 d . . . . .
H76A H 0.596431 0.244543 0.199848 0.060 Uiso 1 1 calc R U . . .
C77 C 0.60558(19) 0.1778(2) 0.2169(5) 0.0562(15) Uani 1 1 d . . . . .
H77A H 0.603140 0.177693 0.297063 0.067 Uiso 1 1 calc R U . . .
C78 C 0.61333(19) 0.1384(2) 0.1625(5) 0.0595(16) Uani 1 1 d D . . . .
C79 C 0.6165(2) 0.1403(2) 0.0453(5) 0.0646(17) Uani 1 1 d . . . . .
H79A H 0.621753 0.113893 0.004098 0.078 Uiso 1 1 calc R U . . .
C80 C 0.6122(2) 0.1799(2) -0.0127(5) 0.0575(15) Uani 1 1 d . . . . .
H80A H 0.615170 0.179986 -0.092761 0.069 Uiso 1 1 calc R U . . .
C81 C 0.65617(14) 0.29462(17) 0.0199(4) 0.0384(11) Uani 1 1 d . . . . .
C82 C 0.65587(16) 0.30630(19) 0.1344(4) 0.0447(12) Uani 1 1 d . . . . .
H82A H 0.632329 0.312455 0.170690 0.054 Uiso 1 1 calc R U . . .
C83 C 0.68938(17) 0.3091(2) 0.1960(5) 0.0523(14) Uani 1 1 d . . . . .
H83A H 0.688308 0.316902 0.273947 0.063 Uiso 1 1 calc R U . . .
C84 C 0.72433(17) 0.3007(2) 0.1466(5) 0.0602(16) Uani 1 1 d D . . . .
C85 C 0.72445(17) 0.2887(3) 0.0314(5) 0.0629(17) Uani 1 1 d . . . . .
H85A H 0.747935 0.282364 -0.005056 0.075 Uiso 1 1 calc R U . . .
C86 C 0.69084(16) 0.2860(2) -0.0301(4) 0.0480(13) Uani 1 1 d . . . . .
H86A H 0.691752 0.278102 -0.108029 0.058 Uiso 1 1 calc R U . . .
C87 C 0.63730(13) 0.36498(17) -0.1581(4) 0.0379(11) Uani 1 1 d . . . . .
C88 C 0.65952(15) 0.38619(19) -0.0739(5) 0.0458(12) Uani 1 1 d . . . . .
H88A H 0.661911 0.372620 -0.001558 0.055 Uiso 1 1 calc R U . . .
C89 C 0.67763(17) 0.4256(2) -0.0936(5) 0.0526(14) Uani 1 1 d . . . . .
H89A H 0.692835 0.438332 -0.035502 0.063 Uiso 1 1 calc R U . . .
C90 C 0.67427(15) 0.44763(18) -0.1973(5) 0.0463(12) Uani 1 1 d D . . . .
C91 C 0.65294(14) 0.42740(17) -0.2800(4) 0.0386(11) Uani 1 1 d . . . . .
H91A H 0.650286 0.441858 -0.351147 0.046 Uiso 1 1 calc R U . . .
C92 C 0.63482(13) 0.38619(17) -0.2640(4) 0.0350(10) Uani 1 1 d . . . . .
C93 C 0.64615(15) 0.22500(16) -0.4154(4) 0.0468(12) Uani 1 1 d D U . . .
C94 C 0.6080(4) 0.2396(7) -0.4654(15) 0.0468(12) Uani 0.5 1 d D U P G 1
H94A H 0.591093 0.213779 -0.471619 0.070 Uiso 0.5 1 calc R U P G 1
H94B H 0.596313 0.261854 -0.415803 0.070 Uiso 0.5 1 calc R U P G 1
H94C H 0.612100 0.252394 -0.540755 0.070 Uiso 0.5 1 calc R U P G 1
C95 C 0.6401(5) 0.2059(6) -0.2953(10) 0.0468(12) Uani 0.5 1 d D U P G 1
H95A H 0.622109 0.181032 -0.298892 0.070 Uiso 0.5 1 calc R U P G 1
H95B H 0.664478 0.195316 -0.265135 0.070 Uiso 0.5 1 calc R U P G 1
H95C H 0.629912 0.229059 -0.245544 0.070 Uiso 0.5 1 calc R U P G 1
C96 C 0.6638(5) 0.1892(5) -0.4906(16) 0.0468(12) Uani 0.5 1 d D U P G 1
H96A H 0.645822 0.164495 -0.499112 0.070 Uiso 0.5 1 calc R U P G 1
H96B H 0.669567 0.201728 -0.565244 0.070 Uiso 0.5 1 calc R U P G 1
H96C H 0.687292 0.178281 -0.455523 0.070 Uiso 0.5 1 calc R U P G 1
C94A C 0.6122(3) 0.2373(6) -0.4921(10) 0.052(4) Uani 0.5 1 d D U P G 2
H94D H 0.594864 0.211872 -0.497885 0.078 Uiso 0.5 1 calc R U P G 2
H94E H 0.598563 0.262670 -0.459382 0.078 Uiso 0.5 1 calc R U P G 2
H94F H 0.621484 0.245189 -0.567795 0.078 Uiso 0.5 1 calc R U P G 2
C95A C 0.6304(4) 0.2118(6) -0.2997(10) 0.056(5) Uani 0.5 1 d D U P G 2
H95D H 0.612336 0.187228 -0.308819 0.085 Uiso 0.5 1 calc R U P G 2
H95E H 0.651334 0.202351 -0.250386 0.085 Uiso 0.5 1 calc R U P G 2
H95F H 0.617373 0.237266 -0.265488 0.085 Uiso 0.5 1 calc R U P G 2
C96A C 0.6665(6) 0.1850(6) -0.4684(15) 0.069(6) Uani 0.5 1 d D U P G 2
H96D H 0.648543 0.160337 -0.476785 0.104 Uiso 0.5 1 calc R U P G 2
H96E H 0.676522 0.193269 -0.543076 0.104 Uiso 0.5 1 calc R U P G 2
H96F H 0.687605 0.175776 -0.419281 0.104 Uiso 0.5 1 calc R U P G 2
C97 C 0.87894(18) 0.2181(2) -0.1401(5) 0.0686(12) Uani 1 1 d D U . . .
C98 C 0.8586(4) 0.1963(5) -0.0438(10) 0.0686(12) Uani 0.5 1 d D U P H 1
H98A H 0.875931 0.175603 -0.005535 0.103 Uiso 0.5 1 calc R U P H 1
H98B H 0.850097 0.218952 0.010079 0.103 Uiso 0.5 1 calc R U P H 1
H98C H 0.836570 0.179944 -0.072830 0.103 Uiso 0.5 1 calc R U P H 1
C99 C 0.8958(5) 0.1821(6) -0.2205(14) 0.0686(12) Uani 0.5 1 d D U P H 1
H99A H 0.909127 0.196663 -0.283432 0.103 Uiso 0.5 1 calc R U P H 1
H99B H 0.913814 0.163543 -0.178219 0.103 Uiso 0.5 1 calc R U P H 1
H99C H 0.875254 0.163582 -0.250366 0.103 Uiso 0.5 1 calc R U P H 1
C100 C 0.9151(4) 0.2431(5) -0.0958(12) 0.0686(12) Uani 0.5 1 d D U P H 1
H10A H 0.928204 0.257250 -0.159699 0.103 Uiso 0.5 1 calc R U P H 1
H10B H 0.907509 0.265802 -0.040830 0.103 Uiso 0.5 1 calc R U P H 1
H10C H 0.932324 0.221816 -0.059294 0.103 Uiso 0.5 1 calc R U P H 1
C98A C 0.8495(4) 0.1914(5) -0.0701(11) 0.0686(12) Uani 0.5 1 d D U P H 2
H98D H 0.834428 0.211840 -0.023581 0.103 Uiso 0.5 1 calc R U P H 2
H98E H 0.832628 0.175111 -0.121531 0.103 Uiso 0.5 1 calc R U P H 2
H98F H 0.862830 0.170301 -0.020744 0.103 Uiso 0.5 1 calc R U P H 2
C99A C 0.9027(4) 0.1866(6) -0.2130(14) 0.0686(12) Uani 0.5 1 d D U P H 2
H99D H 0.885915 0.170353 -0.264850 0.103 Uiso 0.5 1 calc R U P H 2
H99E H 0.921205 0.203801 -0.256900 0.103 Uiso 0.5 1 calc R U P H 2
H99F H 0.916097 0.165507 -0.164020 0.103 Uiso 0.5 1 calc R U P H 2
C00B C 0.9061(4) 0.2428(5) -0.0604(11) 0.0686(12) Uani 0.5 1 d D U P H 2
H00A H 0.891543 0.263296 -0.012537 0.103 Uiso 0.5 1 calc R U P H 2
H00B H 0.919515 0.221345 -0.012417 0.103 Uiso 0.5 1 calc R U P H 2
H00C H 0.924624 0.259640 -0.105297 0.103 Uiso 0.5 1 calc R U P H 2
C101 C 0.98420(16) 0.3145(2) -0.4479(5) 0.0628(16) Uani 1 1 d D U . . .
C102 C 0.9856(4) 0.2760(4) -0.5383(10) 0.050(4) Uani 0.5 1 d D U P I 1
H10D H 0.975260 0.286687 -0.610414 0.075 Uiso 0.5 1 calc R U P I 1
H10E H 1.012004 0.266453 -0.549149 0.075 Uiso 0.5 1 calc R U P I 1
H10F H 0.970379 0.250804 -0.511359 0.075 Uiso 0.5 1 calc R U P I 1
C103 C 1.0105(3) 0.3506(4) -0.5048(11) 0.056(3) Uani 0.5 1 d D U P I 1
H10G H 0.999203 0.360203 -0.576642 0.084 Uiso 0.5 1 calc R U P I 1
H10H H 1.012976 0.376198 -0.453930 0.084 Uiso 0.5 1 calc R U P I 1
H10I H 1.035709 0.337841 -0.519034 0.084 Uiso 0.5 1 calc R U P I 1
C104 C 0.9995(4) 0.2989(5) -0.3402(9) 0.062(4) Uani 0.5 1 d D U P I 1
H10J H 1.025254 0.287172 -0.352017 0.092 Uiso 0.5 1 calc R U P I 1
H10K H 1.000474 0.323560 -0.286191 0.092 Uiso 0.5 1 calc R U P I 1
H10L H 0.983167 0.275284 -0.310077 0.092 Uiso 0.5 1 calc R U P I 1
C02B C 0.9952(5) 0.2913(6) -0.5525(11) 0.073(6) Uani 0.5 1 d D U P I 2
H02A H 0.974668 0.271083 -0.575319 0.110 Uiso 0.5 1 calc R U P I 2
H02B H 0.999649 0.313033 -0.612822 0.110 Uiso 0.5 1 calc R U P I 2
H02C H 1.018463 0.274190 -0.539069 0.110 Uiso 0.5 1 calc R U P I 2
C03B C 1.0113(4) 0.3486(4) -0.3923(14) 0.082(4) Uani 0.5 1 d D U P I 2
H03A H 0.999348 0.360699 -0.323848 0.122 Uiso 0.5 1 calc R U P I 2
H03B H 1.035210 0.333939 -0.372068 0.122 Uiso 0.5 1 calc R U P I 2
H03C H 1.016396 0.372782 -0.445821 0.122 Uiso 0.5 1 calc R U P I 2
C04B C 0.9821(4) 0.2782(4) -0.3472(9) 0.059(3) Uani 0.5 1 d D U P I 2
H04A H 0.974803 0.292856 -0.276290 0.088 Uiso 0.5 1 calc R U P I 2
H04B H 0.963120 0.255497 -0.366327 0.088 Uiso 0.5 1 calc R U P I 2
H04C H 1.007029 0.264089 -0.337915 0.088 Uiso 0.5 1 calc R U P I 2
C105 C 0.92417(18) 0.5474(2) -0.7182(6) 0.0671(18) Uani 1 1 d D U . . .
C106 C 0.9118(5) 0.5923(4) -0.6769(17) 0.088(6) Uani 0.5 1 d D U P J 1
H10M H 0.927779 0.615241 -0.711464 0.133 Uiso 0.5 1 calc R U P J 1
H10N H 0.885153 0.597299 -0.698112 0.133 Uiso 0.5 1 calc R U P J 1
H10O H 0.914275 0.593607 -0.594240 0.133 Uiso 0.5 1 calc R U P J 1
C107 C 0.9223(6) 0.5439(7) -0.8494(10) 0.095(7) Uani 0.5 1 d D U P J 1
H10P H 0.930621 0.514266 -0.873171 0.143 Uiso 0.5 1 calc R U P J 1
H10Q H 0.896159 0.549008 -0.874849 0.143 Uiso 0.5 1 calc R U P J 1
H10R H 0.939109 0.566355 -0.883120 0.143 Uiso 0.5 1 calc R U P J 1
C108 C 0.9661(3) 0.5391(6) -0.6837(17) 0.095(5) Uani 0.5 1 d D U P J 1
H10S H 0.974163 0.509765 -0.710763 0.143 Uiso 0.5 1 calc R U P J 1
H10T H 0.982363 0.561993 -0.717635 0.143 Uiso 0.5 1 calc R U P J 1
H10U H 0.968423 0.540273 -0.600969 0.143 Uiso 0.5 1 calc R U P J 1
C06B C 0.8972(5) 0.5879(4) -0.7339(16) 0.081(5) Uani 0.5 1 d D U P J 2
H06A H 0.886752 0.596640 -0.660248 0.121 Uiso 0.5 1 calc R U P J 2
H06B H 0.911549 0.612792 -0.766311 0.121 Uiso 0.5 1 calc R U P J 2
H06C H 0.876408 0.579806 -0.785201 0.121 Uiso 0.5 1 calc R U P J 2
C07B C 0.9400(4) 0.5344(5) -0.8322(11) 0.070(4) Uani 0.5 1 d D U P J 2
H07A H 0.919143 0.525303 -0.882219 0.105 Uiso 0.5 1 calc R U P J 2
H07B H 0.953310 0.559842 -0.865680 0.105 Uiso 0.5 1 calc R U P J 2
H07C H 0.957845 0.509662 -0.822932 0.105 Uiso 0.5 1 calc R U P J 2
C08B C 0.9560(4) 0.5619(6) -0.6370(12) 0.090(5) Uani 0.5 1 d D U P J 2
H08A H 0.944897 0.570146 -0.563658 0.135 Uiso 0.5 1 calc R U P J 2
H08B H 0.973923 0.537360 -0.626323 0.135 Uiso 0.5 1 calc R U P J 2
H08C H 0.969389 0.587540 -0.669070 0.135 Uiso 0.5 1 calc R U P J 2
C109 C 0.72556(17) 0.6143(2) -0.6249(6) 0.0648(17) Uani 1 1 d D U . . .
C110 C 0.6822(3) 0.6137(8) -0.645(2) 0.087(7) Uani 0.5 1 d D U P K 1
H11B H 0.669507 0.600882 -0.578478 0.130 Uiso 0.5 1 calc R U P K 1
H11C H 0.673081 0.644079 -0.656853 0.130 Uiso 0.5 1 calc R U P K 1
H11D H 0.676476 0.595646 -0.711891 0.130 Uiso 0.5 1 calc R U P K 1
C111 C 0.7326(8) 0.6437(9) -0.5182(19) 0.091(10) Uani 0.5 1 d D U P K 1
H11E H 0.718141 0.631750 -0.454076 0.137 Uiso 0.5 1 calc R U P K 1
H11F H 0.759812 0.643542 -0.499716 0.137 Uiso 0.5 1 calc R U P K 1
H11G H 0.724389 0.674175 -0.533702 0.137 Uiso 0.5 1 calc R U P K 1
C112 C 0.7484(6) 0.6336(7) -0.7229(17) 0.057(5) Uani 0.5 1 d D U P K 1
H11H H 0.775526 0.632936 -0.704112 0.086 Uiso 0.5 1 calc R U P K 1
H11I H 0.743841 0.615954 -0.791379 0.086 Uiso 0.5 1 calc R U P K 1
H11J H 0.740446 0.664388 -0.736341 0.086 Uiso 0.5 1 calc R U P K 1
C10B C 0.6873(4) 0.6124(6) -0.6903(16) 0.062(5) Uani 0.5 1 d D U P K 2
H10V H 0.690344 0.594097 -0.758351 0.093 Uiso 0.5 1 calc R U P K 2
H10W H 0.667666 0.599414 -0.641484 0.093 Uiso 0.5 1 calc R U P K 2
H10X H 0.679699 0.642536 -0.712287 0.093 Uiso 0.5 1 calc R U P K 2
C11B C 0.7228(7) 0.6424(7) -0.5177(15) 0.067(6) Uani 0.5 1 d D U P K 2
H11K H 0.703557 0.629726 -0.467009 0.101 Uiso 0.5 1 calc R U P K 2
H11L H 0.747507 0.642767 -0.479199 0.101 Uiso 0.5 1 calc R U P K 2
H11M H 0.715543 0.672858 -0.537841 0.101 Uiso 0.5 1 calc R U P K 2
C12B C 0.7561(6) 0.6353(9) -0.702(2) 0.086(10) Uani 0.5 1 d D U P K 2
H12B H 0.758359 0.617807 -0.772101 0.130 Uiso 0.5 1 calc R U P K 2
H12C H 0.748615 0.665805 -0.721490 0.130 Uiso 0.5 1 calc R U P K 2
H12D H 0.780579 0.635714 -0.662848 0.130 Uiso 0.5 1 calc R U P K 2
C113 C 0.5594(2) 0.4521(3) -0.9419(6) 0.0725(19) Uani 1 1 d . U . . .
H11N H 0.580879 0.468200 -0.977306 0.087 Uiso 1 1 calc R U . . .
H11O H 0.536141 0.470012 -0.954033 0.087 Uiso 1 1 calc R U . . .
C114 C 0.5548(3) 0.4104(3) -0.9985(8) 0.092(2) Uani 1 1 d . U . . .
H11P H 0.580180 0.400000 -1.023822 0.110 Uiso 1 1 calc R U . . .
H11Q H 0.539136 0.415147 -1.067120 0.110 Uiso 1 1 calc R U . . .
C115 C 0.53625(18) 0.3733(2) -0.9266(5) 0.0601(16) Uani 1 1 d . U . . .
H11R H 0.512766 0.384113 -0.889423 0.072 Uiso 1 1 calc R U . . .
H11S H 0.529913 0.347198 -0.974134 0.072 Uiso 1 1 calc R U . . .
C116 C 0.40045(17) 0.3310(2) -0.3547(5) 0.0604(16) Uani 1 1 d D U . . .
C117 C 0.4034(6) 0.3407(8) -0.4825(10) 0.087(7) Uani 0.5 1 d D U P L 1
H11T H 0.415110 0.315306 -0.520945 0.131 Uiso 0.5 1 calc R U P L 1
H11U H 0.377909 0.345820 -0.513462 0.131 Uiso 0.5 1 calc R U P L 1
H11V H 0.419089 0.367237 -0.494397 0.131 Uiso 0.5 1 calc R U P L 1
C118 C 0.3748(6) 0.2897(6) -0.347(2) 0.081(7) Uani 0.5 1 d D U P L 1
H11W H 0.386096 0.265409 -0.390332 0.122 Uiso 0.5 1 calc R U P L 1
H11X H 0.372380 0.280754 -0.267025 0.122 Uiso 0.5 1 calc R U P L 1
H11Y H 0.349586 0.296753 -0.377152 0.122 Uiso 0.5 1 calc R U P L 1
C119 C 0.3826(7) 0.3684(7) -0.287(2) 0.115(11) Uani 0.5 1 d D U P L 1
H11Z H 0.357280 0.374990 -0.316695 0.173 Uiso 0.5 1 calc R U P L 1
H12E H 0.380482 0.359369 -0.206972 0.173 Uiso 0.5 1 calc R U P L 1
H12F H 0.398656 0.394957 -0.291987 0.173 Uiso 0.5 1 calc R U P L 1
C17B C 0.4012(5) 0.3600(6) -0.4612(12) 0.064(4) Uani 0.5 1 d D U P L 2
H17B H 0.375049 0.365670 -0.486512 0.095 Uiso 0.5 1 calc R U P L 2
H17C H 0.413679 0.388342 -0.443974 0.095 Uiso 0.5 1 calc R U P L 2
H17D H 0.415225 0.344705 -0.521346 0.095 Uiso 0.5 1 calc R U P L 2
C18B C 0.3795(6) 0.2876(5) -0.3836(17) 0.065(5) Uani 0.5 1 d D U P L 2
H18B H 0.354145 0.294470 -0.413112 0.098 Uiso 0.5 1 calc R U P L 2
H18C H 0.393979 0.271143 -0.440945 0.098 Uiso 0.5 1 calc R U P L 2
H18D H 0.377105 0.269370 -0.315009 0.098 Uiso 0.5 1 calc R U P L 2
C19B C 0.3772(5) 0.3561(7) -0.2645(14) 0.071(5) Uani 0.5 1 d D U P L 2
H19A H 0.351850 0.362809 -0.294628 0.106 Uiso 0.5 1 calc R U P L 2
H19B H 0.374717 0.337588 -0.196531 0.106 Uiso 0.5 1 calc R U P L 2
H19C H 0.390191 0.383854 -0.244924 0.106 Uiso 0.5 1 calc R U P L 2
C120 C 0.44842(17) 0.1131(2) -0.0475(5) 0.0607(11) Uani 1 1 d D U . . .
C121 C 0.4445(4) 0.0880(5) -0.1599(10) 0.0607(11) Uani 0.5 1 d D U P M 1
H12G H 0.437480 0.108810 -0.220165 0.091 Uiso 0.5 1 calc R U P M 1
H12H H 0.468863 0.073857 -0.178850 0.091 Uiso 0.5 1 calc R U P M 1
H12I H 0.424819 0.065128 -0.152646 0.091 Uiso 0.5 1 calc R U P M 1
C122 C 0.4107(3) 0.1367(4) -0.0175(12) 0.0607(11) Uani 0.5 1 d D U P M 1
H12J H 0.404068 0.157638 -0.077918 0.091 Uiso 0.5 1 calc R U P M 1
H12K H 0.390448 0.114580 -0.009457 0.091 Uiso 0.5 1 calc R U P M 1
H12L H 0.413742 0.152874 0.054105 0.091 Uiso 0.5 1 calc R U P M 1
C123 C 0.4595(4) 0.0802(4) 0.0458(10) 0.0607(11) Uani 0.5 1 d D U P M 1
H12M H 0.462002 0.095983 0.118014 0.091 Uiso 0.5 1 calc R U P M 1
H12N H 0.439702 0.057353 0.052635 0.091 Uiso 0.5 1 calc R U P M 1
H12O H 0.483747 0.066082 0.026432 0.091 Uiso 0.5 1 calc R U P M 1
C21B C 0.4351(4) 0.0962(5) -0.1627(10) 0.0607(11) Uani 0.5 1 d D U P M 2
H21B H 0.457074 0.085455 -0.206069 0.091 Uiso 0.5 1 calc R U P M 2
H21C H 0.417004 0.071784 -0.151903 0.091 Uiso 0.5 1 calc R U P M 2
H21D H 0.422739 0.120366 -0.204301 0.091 Uiso 0.5 1 calc R U P M 2
C22B C 0.4136(3) 0.1296(5) 0.0181(11) 0.0607(11) Uani 0.5 1 d D U P M 2
H22A H 0.421644 0.140603 0.092497 0.091 Uiso 0.5 1 calc R U P M 2
H22B H 0.401352 0.153612 -0.024336 0.091 Uiso 0.5 1 calc R U P M 2
H22C H 0.395617 0.105030 0.028062 0.091 Uiso 0.5 1 calc R U P M 2
C23B C 0.4665(4) 0.0736(4) 0.0182(11) 0.0607(11) Uani 0.5 1 d D U P M 2
H23B H 0.475277 0.083892 0.092631 0.091 Uiso 0.5 1 calc R U P M 2
H23C H 0.447561 0.050092 0.028236 0.091 Uiso 0.5 1 calc R U P M 2
H23D H 0.488215 0.061970 -0.024811 0.091 Uiso 0.5 1 calc R U P M 2
C124 C 0.6163(2) 0.0939(2) 0.2268(5) 0.0730(19) Uani 1 1 d D U . . .
C125 C 0.6238(5) 0.0982(5) 0.3507(9) 0.076(4) Uani 0.5 1 d D U P N 1
H12P H 0.625290 0.068559 0.384929 0.114 Uiso 0.5 1 calc R U P N 1
H12Q H 0.647960 0.113817 0.362456 0.114 Uiso 0.5 1 calc R U P N 1
H12R H 0.603150 0.115013 0.386304 0.114 Uiso 0.5 1 calc R U P N 1
C126 C 0.5783(4) 0.0686(5) 0.2056(16) 0.098(5) Uani 0.5 1 d D U P N 1
H12S H 0.573845 0.066051 0.123796 0.146 Uiso 0.5 1 calc R U P N 1
H12T H 0.579895 0.038804 0.238900 0.146 Uiso 0.5 1 calc R U P N 1
H12U H 0.557266 0.084935 0.240612 0.146 Uiso 0.5 1 calc R U P N 1
C127 C 0.6464(5) 0.0627(5) 0.1705(14) 0.098(5) Uani 0.5 1 d D U P N 1
H12V H 0.641060 0.060252 0.089157 0.148 Uiso 0.5 1 calc R U P N 1
H12W H 0.671880 0.075193 0.181461 0.148 Uiso 0.5 1 calc R U P N 1
H12X H 0.645090 0.033241 0.205401 0.148 Uiso 0.5 1 calc R U P N 1
C25B C 0.5934(6) 0.0968(6) 0.3382(13) 0.108(6) Uani 0.5 1 d D U P N 2
H25A H 0.602077 0.122483 0.382140 0.162 Uiso 0.5 1 calc R U P N 2
H25B H 0.566309 0.100085 0.320648 0.162 Uiso 0.5 1 calc R U P N 2
H25C H 0.597320 0.069608 0.382454 0.162 Uiso 0.5 1 calc R U P N 2
C26B C 0.6051(7) 0.0557(5) 0.1541(15) 0.111(6) Uani 0.5 1 d D U P N 2
H26B H 0.620595 0.055645 0.084987 0.167 Uiso 0.5 1 calc R U P N 2
H26C H 0.609181 0.027868 0.195563 0.167 Uiso 0.5 1 calc R U P N 2
H26D H 0.578170 0.058346 0.133757 0.167 Uiso 0.5 1 calc R U P N 2
C27B C 0.6583(4) 0.0913(7) 0.2667(19) 0.121(7) Uani 0.5 1 d D U P N 2
H27B H 0.664173 0.117113 0.314114 0.182 Uiso 0.5 1 calc R U P N 2
H27C H 0.662137 0.064017 0.310674 0.182 Uiso 0.5 1 calc R U P N 2
H27D H 0.675142 0.091052 0.200460 0.182 Uiso 0.5 1 calc R U P N 2
C128 C 0.76118(19) 0.3052(3) 0.2176(6) 0.083(2) Uani 1 1 d D U . . .
C129 C 0.7574(5) 0.2715(5) 0.3182(11) 0.091(2) Uani 0.5 1 d D U P O 1
H12Y H 0.755615 0.241224 0.288094 0.137 Uiso 0.5 1 calc R U P O 1
H12Z H 0.779741 0.273888 0.367416 0.137 Uiso 0.5 1 calc R U P O 1
H13A H 0.734406 0.278330 0.361903 0.137 Uiso 0.5 1 calc R U P O 1
C130 C 0.7637(5) 0.3505(5) 0.2727(14) 0.091(2) Uani 0.5 1 d D U P O 1
H13B H 0.740606 0.355933 0.317191 0.137 Uiso 0.5 1 calc R U P O 1
H13C H 0.785943 0.351508 0.322606 0.137 Uiso 0.5 1 calc R U P O 1
H13D H 0.766102 0.373300 0.213885 0.137 Uiso 0.5 1 calc R U P O 1
C131 C 0.7970(4) 0.2967(7) 0.1485(15) 0.091(2) Uani 0.5 1 d D U P O 1
H13E H 0.795331 0.267330 0.112850 0.137 Uiso 0.5 1 calc R U P O 1
H13F H 0.799391 0.319503 0.089713 0.137 Uiso 0.5 1 calc R U P O 1
H13G H 0.819233 0.297711 0.198435 0.137 Uiso 0.5 1 calc R U P O 1
C29B C 0.7562(5) 0.2888(6) 0.3385(9) 0.091(2) Uani 0.5 1 d D U P O 2
H29B H 0.735078 0.304799 0.374399 0.137 Uiso 0.5 1 calc R U P O 2
H29C H 0.750559 0.256898 0.337823 0.137 Uiso 0.5 1 calc R U P O 2
H29D H 0.779617 0.294104 0.381358 0.137 Uiso 0.5 1 calc R U P O 2
C30B C 0.7669(5) 0.3562(4) 0.2278(14) 0.091(2) Uani 0.5 1 d D U P O 2
H30B H 0.744251 0.369650 0.261730 0.137 Uiso 0.5 1 calc R U P O 2
H30C H 0.789098 0.362303 0.275794 0.137 Uiso 0.5 1 calc R U P O 2
H30D H 0.771135 0.368858 0.152247 0.137 Uiso 0.5 1 calc R U P O 2
C31B C 0.7940(4) 0.2794(6) 0.1663(15) 0.091(2) Uani 0.5 1 d D U P O 2
H31A H 0.798093 0.289164 0.087922 0.137 Uiso 0.5 1 calc R U P O 2
H31B H 0.817164 0.284797 0.210620 0.137 Uiso 0.5 1 calc R U P O 2
H31C H 0.788105 0.247590 0.167086 0.137 Uiso 0.5 1 calc R U P O 2
C132 C 0.69397(17) 0.49358(19) -0.2136(5) 0.0593(15) Uani 1 1 d D U . . .
C133 C 0.6809(6) 0.5255(5) -0.1192(13) 0.051(4) Uani 0.5 1 d D U P P 1
H13H H 0.685983 0.512050 -0.045045 0.077 Uiso 0.5 1 calc R U P P 1
H13I H 0.694740 0.553583 -0.125630 0.077 Uiso 0.5 1 calc R U P P 1
H13J H 0.653509 0.531034 -0.126882 0.077 Uiso 0.5 1 calc R U P P 1
C134 C 0.7375(3) 0.4873(9) -0.202(2) 0.078(8) Uani 0.5 1 d D U P P 1
H13K H 0.743202 0.474387 -0.127302 0.117 Uiso 0.5 1 calc R U P P 1
H13L H 0.746602 0.467364 -0.261410 0.117 Uiso 0.5 1 calc R U P P 1
H13M H 0.750138 0.516168 -0.208625 0.117 Uiso 0.5 1 calc R U P P 1
C135 C 0.6863(8) 0.5137(9) -0.3299(14) 0.076(9) Uani 0.5 1 d D U P P 1
H13N H 0.694809 0.492974 -0.388878 0.115 Uiso 0.5 1 calc R U P P 1
H13O H 0.658985 0.519183 -0.338489 0.115 Uiso 0.5 1 calc R U P P 1
H13P H 0.700217 0.541732 -0.337237 0.115 Uiso 0.5 1 calc R U P P 1
C33B C 0.6915(7) 0.5214(8) -0.1048(16) 0.084(10) Uani 0.5 1 d D U P P 2
H33B H 0.702436 0.504581 -0.041517 0.126 Uiso 0.5 1 calc R U P P 2
H33C H 0.705621 0.549129 -0.114964 0.126 Uiso 0.5 1 calc R U P P 2
H33D H 0.664759 0.528123 -0.088356 0.126 Uiso 0.5 1 calc R U P P 2
C34B C 0.7369(3) 0.4852(8) -0.233(2) 0.061(6) Uani 0.5 1 d D U P P 2
H34A H 0.747539 0.469711 -0.167311 0.092 Uiso 0.5 1 calc R U P P 2
H34B H 0.740270 0.466885 -0.301056 0.092 Uiso 0.5 1 calc R U P P 2
H34C H 0.749941 0.513657 -0.243340 0.092 Uiso 0.5 1 calc R U P P 2
C35B C 0.6773(7) 0.5177(6) -0.3164(14) 0.055(5) Uani 0.5 1 d D U P P 2
H35B H 0.679540 0.498780 -0.383563 0.082 Uiso 0.5 1 calc R U P P 2
H35C H 0.650442 0.524469 -0.302370 0.082 Uiso 0.5 1 calc R U P P 2
H35D H 0.691305 0.545475 -0.328978 0.082 Uiso 0.5 1 calc R U P P 2
C136 C 0.7881(4) 0.6809(5) -0.1206(9) 0.078(4) Uani 0.5 1 d D U P . .
H13Q H 0.815166 0.671671 -0.117498 0.094 Uiso 0.5 1 calc R U P . .
H13R H 0.787520 0.713433 -0.132092 0.094 Uiso 0.5 1 calc R U P . .
C137 C 0.7736(6) 0.5214(5) 0.1404(18) 0.058(6) Uani 0.25 1 d D U P . .
H13S H 0.781420 0.523997 0.220704 0.069 Uiso 0.25 1 calc R U P . .
H13T H 0.748339 0.535692 0.132953 0.069 Uiso 0.25 1 calc R U P . .


_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
O1 C42 1.387(6) . ?
O1 C113 1.427(8) . ?
O2 C58 1.357(6) . ?
O2 C115 1.457(7) . ?
O6W O6W 1.57(4) 2_665 ?
Cl1 C136 1.756(11) . ?
Cl2 C136 1.723(11) . ?
Cl3 C137 1.723(13) . ?
Cl4 C137 1.722(13) . ?
C1 C2 1.420(7) . ?
C1 C6 1.426(7) . ?
C1 C7 1.489(7) . ?
C2 C3 1.402(7) . ?
C2 C13 1.512(7) . ?
C3 C4 1.403(7) . ?
C3 C19 1.507(7) . ?
C4 C5 1.414(7) . ?
C4 C25 1.484(7) . ?
C5 C6 1.425(7) . ?
C5 C31 1.470(7) . ?
C6 C37 1.445(7) . ?
C7 C12 1.407(7) . ?
C7 C8 1.411(7) . ?
C8 C9 1.413(7) . ?
C8 C46 1.457(7) . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.404(7) . ?
C10 C93 1.523(7) . ?
C11 C12 1.360(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.379(7) . ?
C13 C14 1.389(8) . ?
C14 C15 1.379(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.407(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(8) . ?
C16 C97 1.541(8) . ?
C17 C18 1.385(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(7) . ?
C19 C24 1.381(7) . ?
C20 C21 1.391(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(8) . ?
C22 C101 1.546(7) . ?
C23 C24 1.399(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(7) . ?
C25 C30 1.388(7) . ?
C26 C27 1.395(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(9) . ?
C28 C105 1.545(8) . ?
C29 C30 1.387(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.406(7) . ?
C31 C32 1.413(7) . ?
C32 C33 1.363(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.407(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.358(8) . ?
C34 C109 1.563(8) . ?
C35 C36 1.411(7) . ?
C35 H35A 0.9500 . ?
C36 C38 1.452(7) . ?
C37 C38 1.410(7) . ?
C37 C46 1.426(7) . ?
C38 C39 1.437(7) . ?
C39 C44 1.401(7) . ?
C39 C40 1.422(7) . ?
C40 C41 1.352(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.397(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.396(7) . ?
C43 C44 1.421(7) . ?
C43 C57 1.456(7) . ?
C44 C45 1.432(7) . ?
C45 C46 1.409(7) . ?
C45 C55 1.475(7) . ?
C47 C48 1.404(7) . ?
C47 C52 1.423(7) . ?
C47 C53 1.455(7) . ?
C48 C49 1.418(7) . ?
C48 C63 1.458(7) . ?
C49 C50 1.405(7) . ?
C49 C69 1.502(7) . ?
C50 C51 1.414(7) . ?
C50 C75 1.501(7) . ?
C51 C52 1.410(7) . ?
C51 C81 1.499(7) . ?
C52 C87 1.482(7) . ?
C53 C62 1.410(7) . ?
C53 C54 1.438(7) . ?
C54 C55 1.413(7) . ?
C54 C92 1.461(7) . ?
C55 C56 1.427(7) . ?
C56 C61 1.417(7) . ?
C56 C57 1.436(7) . ?
C57 C58 1.386(7) . ?
C58 C59 1.405(8) . ?
C59 C60 1.368(8) . ?
C59 H59A 0.9500 . ?
C60 C61 1.421(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.439(7) . ?
C62 C64 1.459(7) . ?
C63 C64 1.415(7) . ?
C63 C68 1.429(7) . ?
C64 C65 1.397(7) . ?
C65 C66 1.383(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.405(8) . ?
C66 C116 1.530(8) . ?
C67 C68 1.360(8) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.376(7) . ?
C69 C74 1.392(7) . ?
C70 C71 1.401(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.379(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.385(8) . ?
C72 C120 1.542(8) . ?
C73 C74 1.387(7) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.373(8) . ?
C75 C76 1.392(8) . ?
C76 C77 1.399(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.374(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.388(9) . ?
C78 C124 1.545(8) . ?
C79 C80 1.383(9) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C86 1.378(8) . ?
C81 C82 1.395(7) . ?
C82 C83 1.386(8) . ?
C82 H82A 0.9500 . ?
C83 C84 1.383(8) . ?
C83 H83A 0.9500 . ?
C84 C85 1.406(8) . ?
C84 C128 1.548(9) . ?
C85 C86 1.389(8) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C92 1.405(7) . ?
C87 C88 1.416(7) . ?
C88 C89 1.367(8) . ?
C88 H88A 0.9500 . ?
C89 C90 1.396(8) . ?
C89 H89A 0.9500 . ?
C90 C91 1.372(7) . ?
C90 C132 1.558(8) . ?
C91 C92 1.407(7) . ?
C91 H91A 0.9500 . ?
C93 C95A 1.526(10) . ?
C93 C96 1.528(10) . ?
C93 C94 1.530(11) . ?
C93 C96A 1.535(11) . ?
C93 C94A 1.544(10) . ?
C93 C95 1.544(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97 C98 1.493(10) . ?
C97 C99A 1.527(11) . ?
C97 C00B 1.533(10) . ?
C97 C98A 1.549(11) . ?
C97 C99 1.557(11) . ?
C97 C100 1.567(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C101 C104 1.458(10) . ?
C101 C02B 1.470(11) . ?
C101 C03B 1.545(10) . ?
C101 C103 1.576(10) . ?
C101 C102 1.576(10) . ?
C101 C04B 1.617(10) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C105 C106 1.501(11) . ?
C105 C07B 1.507(11) . ?
C105 C08B 1.536(11) . ?
C105 C108 1.550(11) . ?
C105 C107 1.553(11) . ?
C105 C06B 1.555(11) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C06B H06C 0.9800 . ?
C07B H07A 0.9800 . ?
C07B H07B 0.9800 . ?
C07B H07C 0.9800 . ?
C08B H08A 0.9800 . ?
C08B H08B 0.9800 . ?
C08B H08C 0.9800 . ?
C109 C112 1.522(11) . ?
C109 C11B 1.525(11) . ?
C109 C110 1.542(11) . ?
C109 C12B 1.544(12) . ?
C109 C10B 1.551(11) . ?
C109 C111 1.557(12) . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C10B H10V 0.9800 . ?
C10B H10W 0.9800 . ?
C10B H10X 0.9800 . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C113 C114 1.431(12) . ?
C113 H11N 0.9900 . ?
C113 H11O 0.9900 . ?
C114 C115 1.547(11) . ?
C114 H11P 0.9900 . ?
C114 H11Q 0.9900 . ?
C115 H11R 0.9900 . ?
C115 H11S 0.9900 . ?
C116 C119 1.518(12) . ?
C116 C17B 1.531(10) . ?
C116 C118 1.538(11) . ?
C116 C18B 1.539(11) . ?
C116 C117 1.539(11) . ?
C116 C19B 1.540(11) . ?
C117 H11T 0.9800 . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C118 H11Y 0.9800 . ?
C119 H11Z 0.9800 . ?
C119 H12E 0.9800 . ?
C119 H12F 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C120 C21B 1.525(10) . ?
C120 C22B 1.529(10) . ?
C120 C123 1.531(10) . ?
C120 C121 1.533(10) . ?
C120 C122 1.545(10) . ?
C120 C23B 1.556(10) . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C123 H12M 0.9800 . ?
C123 H12N 0.9800 . ?
C123 H12O 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C124 C26B 1.488(11) . ?
C124 C125 1.491(10) . ?
C124 C25B 1.543(11) . ?
C124 C27B 1.551(11) . ?
C124 C126 1.558(11) . ?
C124 C127 1.561(11) . ?
C125 H12P 0.9800 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C126 H12T 0.9800 . ?
C126 H12U 0.9800 . ?
C127 H12V 0.9800 . ?
C127 H12W 0.9800 . ?
C127 H12X 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C128 C130 1.513(11) . ?
C128 C31B 1.518(11) . ?
C128 C29B 1.519(11) . ?
C128 C131 1.520(11) . ?
C128 C30B 1.554(11) . ?
C128 C129 1.566(11) . ?
C129 H12Y 0.9800 . ?
C129 H12Z 0.9800 . ?
C129 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C132 C135 1.524(12) . ?
C132 C35B 1.530(11) . ?
C132 C33B 1.534(12) . ?
C132 C133 1.540(10) . ?
C132 C34B 1.546(11) . ?
C132 C134 1.547(12) . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C136 H13Q 0.9900 . ?
C136 H13R 0.9900 . ?
C137 H13S 0.9900 . ?
C137 H13T 0.9900 . ?

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
C42 O1 C113 121.5(5) . . ?
C58 O2 C115 119.9(4) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C7 123.5(4) . . ?
C6 C1 C7 118.1(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C13 114.1(4) . . ?
C1 C2 C13 125.7(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 C19 119.0(4) . . ?
C4 C3 C19 118.8(4) . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C25 121.5(4) . . ?
C5 C4 C25 120.6(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 C31 122.2(4) . . ?
C6 C5 C31 117.8(4) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C37 118.3(4) . . ?
C1 C6 C37 121.5(4) . . ?
C12 C7 C8 115.6(4) . . ?
C12 C7 C1 124.8(4) . . ?
C8 C7 C1 119.2(4) . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 C46 121.7(4) . . ?
C9 C8 C46 118.1(4) . . ?
C10 C9 C8 122.9(5) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
C9 C10 C11 116.1(4) . . ?
C9 C10 C93 121.9(5) . . ?
C11 C10 C93 121.9(4) . . ?
C12 C11 C10 121.8(5) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C7 122.9(5) . . ?
C11 C12 H12A 118.6 . . ?
C7 C12 H12A 118.6 . . ?
C18 C13 C14 117.9(5) . . ?
C18 C13 C2 121.5(4) . . ?
C14 C13 C2 120.3(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C97 122.8(5) . . ?
C15 C16 C97 120.2(5) . . ?
C16 C17 C18 121.5(5) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C13 C18 C17 121.2(5) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C24 118.4(5) . . ?
C20 C19 C3 123.0(5) . . ?
C24 C19 C3 118.6(5) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 121.9(5) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C23 C22 C21 117.3(5) . . ?
C23 C22 C101 122.3(5) . . ?
C21 C22 C101 120.4(5) . . ?
C22 C23 C24 121.4(5) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C30 118.1(5) . . ?
C26 C25 C4 122.8(5) . . ?
C30 C25 C4 119.0(5) . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C29 C28 C27 117.9(5) . . ?
C29 C28 C105 121.8(5) . . ?
C27 C28 C105 120.1(6) . . ?
C28 C29 C30 121.6(5) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30A 119.6 . . ?
C25 C30 H30A 119.6 . . ?
C36 C31 C32 117.1(5) . . ?
C36 C31 C5 119.6(4) . . ?
C32 C31 C5 123.1(4) . . ?
C33 C32 C31 121.8(5) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C32 C33 C34 121.2(5) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C35 C34 C33 117.8(5) . . ?
C35 C34 C109 122.1(5) . . ?
C33 C34 C109 120.0(5) . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 C38 118.5(4) . . ?
C35 C36 C38 121.1(4) . . ?
C38 C37 C46 119.7(4) . . ?
C38 C37 C6 120.1(4) . . ?
C46 C37 C6 120.2(4) . . ?
C37 C38 C39 117.6(4) . . ?
C37 C38 C36 118.8(4) . . ?
C39 C38 C36 123.5(4) . . ?
C44 C39 C40 117.4(5) . . ?
C44 C39 C38 118.6(4) . . ?
C40 C39 C38 124.0(5) . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
O1 C42 C43 117.0(4) . . ?
O1 C42 C41 122.0(5) . . ?
C43 C42 C41 120.7(5) . . ?
C42 C43 C44 117.6(4) . . ?
C42 C43 C57 123.8(4) . . ?
C44 C43 C57 118.6(4) . . ?
C39 C44 C43 121.5(4) . . ?
C39 C44 C45 120.2(4) . . ?
C43 C44 C45 118.3(4) . . ?
C46 C45 C44 116.2(4) . . ?
C46 C45 C55 126.5(4) . . ?
C44 C45 C55 117.3(4) . . ?
C45 C46 C37 118.8(4) . . ?
C45 C46 C8 122.9(4) . . ?
C37 C46 C8 118.2(4) . . ?
C48 C47 C52 120.5(4) . . ?
C48 C47 C53 118.7(4) . . ?
C52 C47 C53 120.3(4) . . ?
C47 C48 C49 119.0(4) . . ?
C47 C48 C63 117.6(4) . . ?
C49 C48 C63 123.3(4) . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 C69 119.7(4) . . ?
C48 C49 C69 120.0(4) . . ?
C49 C50 C51 120.1(4) . . ?
C49 C50 C75 117.4(4) . . ?
C51 C50 C75 122.3(4) . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 C81 121.2(4) . . ?
C50 C51 C81 118.5(4) . . ?
C51 C52 C47 118.8(4) . . ?
C51 C52 C87 125.6(4) . . ?
C47 C52 C87 115.5(4) . . ?
C62 C53 C54 120.7(4) . . ?
C62 C53 C47 119.5(4) . . ?
C54 C53 C47 119.3(4) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 C92 125.3(4) . . ?
C53 C54 C92 115.7(4) . . ?
C54 C55 C56 119.6(4) . . ?
C54 C55 C45 123.9(4) . . ?
C56 C55 C45 116.3(4) . . ?
C61 C56 C55 120.9(4) . . ?
C61 C56 C57 119.5(4) . . ?
C55 C56 C57 119.5(4) . . ?
C58 C57 C56 118.7(5) . . ?
C58 C57 C43 124.0(5) . . ?
C56 C57 C43 117.3(4) . . ?
O2 C58 C57 117.7(4) . . ?
O2 C58 C59 122.0(5) . . ?
C57 C58 C59 119.9(5) . . ?
C60 C59 C58 120.8(5) . . ?
C60 C59 H59A 119.6 . . ?
C58 C59 H59A 119.6 . . ?
C59 C60 C61 121.3(5) . . ?
C59 C60 H60A 119.4 . . ?
C61 C60 H60A 119.4 . . ?
C56 C61 C60 117.5(4) . . ?
C56 C61 C62 119.1(4) . . ?
C60 C61 C62 122.7(4) . . ?
C53 C62 C61 119.1(4) . . ?
C53 C62 C64 117.6(4) . . ?
C61 C62 C64 123.3(4) . . ?
C64 C63 C68 116.6(4) . . ?
C64 C63 C48 119.4(4) . . ?
C68 C63 C48 123.8(4) . . ?
C65 C64 C63 119.7(4) . . ?
C65 C64 C62 121.7(4) . . ?
C63 C64 C62 118.3(4) . . ?
C66 C65 C64 123.2(5) . . ?
C66 C65 H65A 118.4 . . ?
C64 C65 H65A 118.4 . . ?
C65 C66 C67 116.7(5) . . ?
C65 C66 C116 123.5(5) . . ?
C67 C66 C116 119.9(5) . . ?
C68 C67 C66 122.0(5) . . ?
C68 C67 H67A 119.0 . . ?
C66 C67 H67A 119.0 . . ?
C67 C68 C63 121.8(5) . . ?
C67 C68 H68A 119.1 . . ?
C63 C68 H68A 119.1 . . ?
C70 C69 C74 117.3(4) . . ?
C70 C69 C49 119.5(4) . . ?
C74 C69 C49 123.2(4) . . ?
C69 C70 C71 121.3(5) . . ?
C69 C70 H70A 119.4 . . ?
C71 C70 H70A 119.4 . . ?
C72 C71 C70 121.5(5) . . ?
C72 C71 H71A 119.3 . . ?
C70 C71 H71A 119.3 . . ?
C71 C72 C73 117.1(5) . . ?
C71 C72 C120 122.8(5) . . ?
C73 C72 C120 120.1(5) . . ?
C72 C73 C74 121.7(5) . . ?
C72 C73 H73A 119.2 . . ?
C74 C73 H73A 119.2 . . ?
C73 C74 C69 121.1(5) . . ?
C73 C74 H74A 119.4 . . ?
C69 C74 H74A 119.4 . . ?
C80 C75 C76 116.9(5) . . ?
C80 C75 C50 118.7(5) . . ?
C76 C75 C50 124.1(5) . . ?
C75 C76 C77 120.3(6) . . ?
C75 C76 H76A 119.9 . . ?
C77 C76 H76A 119.9 . . ?
C78 C77 C76 122.6(5) . . ?
C78 C77 H77A 118.7 . . ?
C76 C77 H77A 118.7 . . ?
C77 C78 C79 116.5(5) . . ?
C77 C78 C124 122.2(5) . . ?
C79 C78 C124 121.3(6) . . ?
C80 C79 C78 121.2(6) . . ?
C80 C79 H79A 119.4 . . ?
C78 C79 H79A 119.4 . . ?
C75 C80 C79 122.5(5) . . ?
C75 C80 H80A 118.7 . . ?
C79 C80 H80A 118.7 . . ?
C86 C81 C82 117.9(5) . . ?
C86 C81 C51 121.6(4) . . ?
C82 C81 C51 120.4(5) . . ?
C83 C82 C81 121.1(5) . . ?
C83 C82 H82A 119.5 . . ?
C81 C82 H82A 119.5 . . ?
C84 C83 C82 121.5(5) . . ?
C84 C83 H83A 119.2 . . ?
C82 C83 H83A 119.2 . . ?
C83 C84 C85 117.2(5) . . ?
C83 C84 C128 119.9(5) . . ?
C85 C84 C128 122.9(5) . . ?
C86 C85 C84 121.1(6) . . ?
C86 C85 H85A 119.4 . . ?
C84 C85 H85A 119.4 . . ?
C81 C86 C85 121.2(5) . . ?
C81 C86 H86A 119.4 . . ?
C85 C86 H86A 119.4 . . ?
C92 C87 C88 116.9(4) . . ?
C92 C87 C52 120.0(4) . . ?
C88 C87 C52 122.5(5) . . ?
C89 C88 C87 121.9(5) . . ?
C89 C88 H88A 119.0 . . ?
C87 C88 H88A 119.0 . . ?
C88 C89 C90 121.5(5) . . ?
C88 C89 H89A 119.3 . . ?
C90 C89 H89A 119.3 . . ?
C91 C90 C89 117.2(5) . . ?
C91 C90 C132 123.3(5) . . ?
C89 C90 C132 119.4(5) . . ?
C90 C91 C92 122.9(5) . . ?
C90 C91 H91A 118.5 . . ?
C92 C91 H91A 118.5 . . ?
C87 C92 C91 119.4(4) . . ?
C87 C92 C54 120.0(4) . . ?
C91 C92 C54 119.8(4) . . ?
C10 C93 C95A 110.1(8) . . ?
C10 C93 C96 109.0(8) . . ?
C10 C93 C94 113.0(9) . . ?
C96 C93 C94 109.5(10) . . ?
C10 C93 C96A 109.2(10) . . ?
C95A C93 C96A 109.2(10) . . ?
C10 C93 C94A 112.3(8) . . ?
C95A C93 C94A 107.8(8) . . ?
C96A C93 C94A 108.1(9) . . ?
C10 C93 C95 106.3(8) . . ?
C96 C93 C95 108.9(10) . . ?
C94 C93 C95 109.9(10) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C94A H94D 109.5 . . ?
C93 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C93 C95A H95D 109.5 . . ?
C93 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C93 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C93 C96A H96D 109.5 . . ?
C93 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C93 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C99A C97 C00B 107.8(9) . . ?
C98 C97 C16 115.4(7) . . ?
C99A C97 C16 114.0(8) . . ?
C00B C97 C16 109.9(7) . . ?
C99A C97 C98A 110.1(10) . . ?
C00B C97 C98A 110.0(8) . . ?
C16 C97 C98A 105.0(7) . . ?
C98 C97 C99 109.9(10) . . ?
C16 C97 C99 110.1(8) . . ?
C98 C97 C100 110.2(8) . . ?
C16 C97 C100 107.4(7) . . ?
C99 C97 C100 103.1(9) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C00B H00A 109.5 . . ?
C97 C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C97 C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C02B C101 C03B 120.7(10) . . ?
C104 C101 C22 118.4(7) . . ?
C02B C101 C22 114.6(8) . . ?
C03B C101 C22 108.3(7) . . ?
C104 C101 C103 112.1(8) . . ?
C22 C101 C103 105.6(6) . . ?
C104 C101 C102 109.8(8) . . ?
C22 C101 C102 107.9(7) . . ?
C103 C101 C102 101.6(8) . . ?
C02B C101 C04B 107.8(8) . . ?
C03B C101 C04B 99.6(8) . . ?
C22 C101 C04B 103.2(6) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C101 C02B H02A 109.5 . . ?
C101 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C101 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C101 C03B H03A 109.5 . . ?
C101 C03B H03B 109.5 . . ?
H03A C03B H03B 109.5 . . ?
C101 C03B H03C 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C101 C04B H04A 109.5 . . ?
C101 C04B H04B 109.5 . . ?
H04A C04B H04B 109.5 . . ?
C101 C04B H04C 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
C07B C105 C08B 111.2(9) . . ?
C106 C105 C28 110.0(8) . . ?
C07B C105 C28 113.1(7) . . ?
C08B C105 C28 111.2(7) . . ?
C106 C105 C108 109.6(11) . . ?
C28 C105 C108 108.6(7) . . ?
C106 C105 C107 111.8(11) . . ?
C28 C105 C107 109.8(9) . . ?
C108 C105 C107 106.9(10) . . ?
C07B C105 C06B 108.7(9) . . ?
C08B C105 C06B 107.1(10) . . ?
C28 C105 C06B 105.1(7) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C105 C06B H06A 109.5 . . ?
C105 C06B H06B 109.5 . . ?
H06A C06B H06B 109.5 . . ?
C105 C06B H06C 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C105 C07B H07A 109.5 . . ?
C105 C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C105 C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
C105 C08B H08A 109.5 . . ?
C105 C08B H08B 109.5 . . ?
H08A C08B H08B 109.5 . . ?
C105 C08B H08C 109.5 . . ?
H08A C08B H08C 109.5 . . ?
H08B C08B H08C 109.5 . . ?
C112 C109 C110 114.2(12) . . ?
C11B C109 C12B 108.0(12) . . ?
C11B C109 C10B 112.2(11) . . ?
C12B C109 C10B 108.8(12) . . ?
C112 C109 C111 108.3(12) . . ?
C110 C109 C111 106.8(12) . . ?
C112 C109 C34 109.3(10) . . ?
C11B C109 C34 111.3(10) . . ?
C110 C109 C34 110.3(10) . . ?
C12B C109 C34 105.5(11) . . ?
C10B C109 C34 110.8(8) . . ?
C111 C109 C34 107.7(12) . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C109 C10B H10V 109.5 . . ?
C109 C10B H10W 109.5 . . ?
H10V C10B H10W 109.5 . . ?
C109 C10B H10X 109.5 . . ?
H10V C10B H10X 109.5 . . ?
H10W C10B H10X 109.5 . . ?
C109 C11B H11K 109.5 . . ?
C109 C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C109 C11B H11M 109.5 . . ?
H11K C11B H11M 109.5 . . ?
H11L C11B H11M 109.5 . . ?
C109 C12B H12B 109.5 . . ?
C109 C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C109 C12B H12D 109.5 . . ?
H12B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
O1 C113 C114 114.8(6) . . ?
O1 C113 H11N 108.6 . . ?
C114 C113 H11N 108.6 . . ?
O1 C113 H11O 108.6 . . ?
C114 C113 H11O 108.6 . . ?
H11N C113 H11O 107.5 . . ?
C113 C114 C115 115.1(7) . . ?
C113 C114 H11P 108.5 . . ?
C115 C114 H11P 108.5 . . ?
C113 C114 H11Q 108.5 . . ?
C115 C114 H11Q 108.5 . . ?
H11P C114 H11Q 107.5 . . ?
O2 C115 C114 104.2(5) . . ?
O2 C115 H11R 110.9 . . ?
C114 C115 H11R 110.9 . . ?
O2 C115 H11S 110.9 . . ?
C114 C115 H11S 110.9 . . ?
H11R C115 H11S 108.9 . . ?
C119 C116 C66 110.0(11) . . ?
C66 C116 C17B 113.4(8) . . ?
C119 C116 C118 108.9(12) . . ?
C66 C116 C118 110.0(10) . . ?
C66 C116 C18B 109.6(9) . . ?
C17B C116 C18B 108.1(10) . . ?
C119 C116 C117 113.9(12) . . ?
C66 C116 C117 109.1(9) . . ?
C118 C116 C117 104.7(11) . . ?
C66 C116 C19B 109.9(8) . . ?
C17B C116 C19B 107.2(11) . . ?
C18B C116 C19B 108.4(11) . . ?
C116 C117 H11T 109.5 . . ?
C116 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
C116 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
C116 C118 H11W 109.5 . . ?
C116 C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
C116 C118 H11Y 109.5 . . ?
H11W C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
C116 C119 H11Z 109.5 . . ?
C116 C119 H12E 109.5 . . ?
H11Z C119 H12E 109.5 . . ?
C116 C119 H12F 109.5 . . ?
H11Z C119 H12F 109.5 . . ?
H12E C119 H12F 109.5 . . ?
C116 C17B H17B 109.5 . . ?
C116 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C116 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C116 C18B H18B 109.5 . . ?
C116 C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C116 C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C116 C19B H19A 109.5 . . ?
C116 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C116 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C21B C120 C22B 108.3(8) . . ?
C123 C120 C121 108.9(8) . . ?
C21B C120 C72 112.4(7) . . ?
C22B C120 C72 111.4(7) . . ?
C123 C120 C72 110.1(7) . . ?
C121 C120 C72 110.2(7) . . ?
C123 C120 C122 110.5(8) . . ?
C121 C120 C122 110.5(8) . . ?
C72 C120 C122 106.6(7) . . ?
C21B C120 C23B 108.3(8) . . ?
C22B C120 C23B 108.8(8) . . ?
C72 C120 C23B 107.5(7) . . ?
C120 C121 H12G 109.5 . . ?
C120 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C120 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
C120 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C120 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C120 C123 H12M 109.5 . . ?
C120 C123 H12N 109.5 . . ?
H12M C123 H12N 109.5 . . ?
C120 C123 H12O 109.5 . . ?
H12M C123 H12O 109.5 . . ?
H12N C123 H12O 109.5 . . ?
C120 C21B H21B 109.5 . . ?
C120 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C120 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C120 C22B H22A 109.5 . . ?
C120 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C120 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C120 C23B H23B 109.5 . . ?
C120 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C120 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C26B C124 C25B 113.4(11) . . ?
C26B C124 C78 111.7(8) . . ?
C125 C124 C78 114.7(7) . . ?
C25B C124 C78 109.5(8) . . ?
C26B C124 C27B 112.8(12) . . ?
C25B C124 C27B 104.0(11) . . ?
C78 C124 C27B 104.9(8) . . ?
C125 C124 C126 110.6(10) . . ?
C78 C124 C126 106.7(7) . . ?
C125 C124 C127 110.5(10) . . ?
C78 C124 C127 111.0(7) . . ?
C126 C124 C127 102.6(10) . . ?
C124 C125 H12P 109.5 . . ?
C124 C125 H12Q 109.5 . . ?
H12P C125 H12Q 109.5 . . ?
C124 C125 H12R 109.5 . . ?
H12P C125 H12R 109.5 . . ?
H12Q C125 H12R 109.5 . . ?
C124 C126 H12S 109.5 . . ?
C124 C126 H12T 109.5 . . ?
H12S C126 H12T 109.5 . . ?
C124 C126 H12U 109.5 . . ?
H12S C126 H12U 109.5 . . ?
H12T C126 H12U 109.5 . . ?
C124 C127 H12V 109.5 . . ?
C124 C127 H12W 109.5 . . ?
H12V C127 H12W 109.5 . . ?
C124 C127 H12X 109.5 . . ?
H12V C127 H12X 109.5 . . ?
H12W C127 H12X 109.5 . . ?
C124 C25B H25A 109.5 . . ?
C124 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C124 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C124 C26B H26B 109.5 . . ?
C124 C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C124 C26B H26D 109.5 . . ?
H26B C26B H26D 109.5 . . ?
H26C C26B H26D 109.5 . . ?
C124 C27B H27B 109.5 . . ?
C124 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C124 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C31B C128 C29B 107.3(10) . . ?
C130 C128 C131 109.5(10) . . ?
C130 C128 C84 111.1(8) . . ?
C31B C128 C84 112.1(8) . . ?
C29B C128 C84 112.5(8) . . ?
C131 C128 C84 112.8(8) . . ?
C31B C128 C30B 115.9(11) . . ?
C29B C128 C30B 105.3(9) . . ?
C84 C128 C30B 103.7(8) . . ?
C130 C128 C129 105.3(9) . . ?
C131 C128 C129 111.6(10) . . ?
C84 C128 C129 106.4(8) . . ?
C128 C129 H12Y 109.5 . . ?
C128 C129 H12Z 109.5 . . ?
H12Y C129 H12Z 109.5 . . ?
C128 C129 H13A 109.5 . . ?
H12Y C129 H13A 109.5 . . ?
H12Z C129 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13B C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C128 C29B H29B 109.5 . . ?
C128 C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C128 C29B H29D 109.5 . . ?
H29B C29B H29D 109.5 . . ?
H29C C29B H29D 109.5 . . ?
C128 C30B H30B 109.5 . . ?
C128 C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C128 C30B H30D 109.5 . . ?
H30B C30B H30D 109.5 . . ?
H30C C30B H30D 109.5 . . ?
C128 C31B H31A 109.5 . . ?
C128 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C128 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C35B C132 C33B 112.4(12) . . ?
C135 C132 C133 110.5(12) . . ?
C35B C132 C34B 109.4(12) . . ?
C33B C132 C34B 105.6(12) . . ?
C135 C132 C134 107.8(12) . . ?
C133 C132 C134 107.8(12) . . ?
C135 C132 C90 112.6(11) . . ?
C35B C132 C90 110.4(8) . . ?
C33B C132 C90 110.8(11) . . ?
C133 C132 C90 109.3(8) . . ?
C34B C132 C90 107.9(9) . . ?
C134 C132 C90 108.6(11) . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C133 H13J 109.5 . . ?
H13H C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C132 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C132 C135 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C132 C135 H13P 109.5 . . ?
H13N C135 H13P 109.5 . . ?
H13O C135 H13P 109.5 . . ?
C132 C33B H33B 109.5 . . ?
C132 C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C132 C33B H33D 109.5 . . ?
H33B C33B H33D 109.5 . . ?
H33C C33B H33D 109.5 . . ?
C132 C34B H34A 109.5 . . ?
C132 C34B H34B 109.5 . . ?
H34A C34B H34B 109.5 . . ?
C132 C34B H34C 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C132 C35B H35B 109.5 . . ?
C132 C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C132 C35B H35D 109.5 . . ?
H35B C35B H35D 109.5 . . ?
H35C C35B H35D 109.5 . . ?
Cl2 C136 Cl1 114.1(8) . . ?
Cl2 C136 H13Q 108.7 . . ?
Cl1 C136 H13Q 108.7 . . ?
Cl2 C136 H13R 108.7 . . ?
Cl1 C136 H13R 108.7 . . ?
H13Q C136 H13R 107.6 . . ?
Cl4 C137 Cl3 115.8(12) . . ?
Cl4 C137 H13S 108.3 . . ?
Cl3 C137 H13S 108.3 . . ?
Cl4 C137 H13T 108.3 . . ?
Cl3 C137 H13T 108.3 . . ?
H13S C137 H13T 107.4 . . ?

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
C6 C1 C2 C3 -6.2(7) . . . . ?
C7 C1 C2 C3 165.0(5) . . . . ?
C6 C1 C2 C13 177.1(5) . . . . ?
C7 C1 C2 C13 -11.8(8) . . . . ?
C1 C2 C3 C4 9.7(8) . . . . ?
C13 C2 C3 C4 -173.2(5) . . . . ?
C1 C2 C3 C19 -166.2(5) . . . . ?
C13 C2 C3 C19 10.9(7) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C19 C3 C4 C5 175.5(5) . . . . ?
C2 C3 C4 C25 -176.5(5) . . . . ?
C19 C3 C4 C25 -0.6(7) . . . . ?
C3 C4 C5 C6 -12.1(7) . . . . ?
C25 C4 C5 C6 164.1(4) . . . . ?
C3 C4 C5 C31 167.9(5) . . . . ?
C25 C4 C5 C31 -16.0(7) . . . . ?
C4 C5 C6 C1 15.5(7) . . . . ?
C31 C5 C6 C1 -164.5(4) . . . . ?
C4 C5 C6 C37 -160.4(5) . . . . ?
C31 C5 C6 C37 19.6(7) . . . . ?
C2 C1 C6 C5 -6.1(7) . . . . ?
C7 C1 C6 C5 -177.8(4) . . . . ?
C2 C1 C6 C37 169.7(4) . . . . ?
C7 C1 C6 C37 -2.0(7) . . . . ?
C2 C1 C7 C12 5.3(8) . . . . ?
C6 C1 C7 C12 176.5(5) . . . . ?
C2 C1 C7 C8 -168.2(5) . . . . ?
C6 C1 C7 C8 2.9(7) . . . . ?
C12 C7 C8 C9 -11.6(7) . . . . ?
C1 C7 C8 C9 162.6(4) . . . . ?
C12 C7 C8 C46 177.6(5) . . . . ?
C1 C7 C8 C46 -8.3(7) . . . . ?
C7 C8 C9 C10 7.1(7) . . . . ?
C46 C8 C9 C10 178.3(4) . . . . ?
C8 C9 C10 C11 2.0(7) . . . . ?
C8 C9 C10 C93 -177.4(4) . . . . ?
C9 C10 C11 C12 -6.3(8) . . . . ?
C93 C10 C11 C12 173.1(5) . . . . ?
C10 C11 C12 C7 1.4(9) . . . . ?
C8 C7 C12 C11 7.7(8) . . . . ?
C1 C7 C12 C11 -166.1(5) . . . . ?
C3 C2 C13 C18 -76.1(6) . . . . ?
C1 C2 C13 C18 100.8(6) . . . . ?
C3 C2 C13 C14 97.5(6) . . . . ?
C1 C2 C13 C14 -85.6(7) . . . . ?
C18 C13 C14 C15 3.4(8) . . . . ?
C2 C13 C14 C15 -170.4(5) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C14 C15 C16 C97 175.8(5) . . . . ?
C15 C16 C17 C18 2.0(8) . . . . ?
C97 C16 C17 C18 -175.7(5) . . . . ?
C14 C13 C18 C17 -3.4(7) . . . . ?
C2 C13 C18 C17 170.3(5) . . . . ?
C16 C17 C18 C13 0.7(8) . . . . ?
C2 C3 C19 C20 -75.7(7) . . . . ?
C4 C3 C19 C20 108.3(6) . . . . ?
C2 C3 C19 C24 102.3(6) . . . . ?
C4 C3 C19 C24 -73.7(6) . . . . ?
C24 C19 C20 C21 -1.7(8) . . . . ?
C3 C19 C20 C21 176.3(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 2.9(8) . . . . ?
C20 C21 C22 C101 -177.7(5) . . . . ?
C21 C22 C23 C24 -2.5(8) . . . . ?
C101 C22 C23 C24 178.1(5) . . . . ?
C20 C19 C24 C23 2.1(8) . . . . ?
C3 C19 C24 C23 -176.0(5) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C3 C4 C25 C26 -60.8(7) . . . . ?
C5 C4 C25 C26 123.2(6) . . . . ?
C3 C4 C25 C30 122.1(5) . . . . ?
C5 C4 C25 C30 -53.9(7) . . . . ?
C30 C25 C26 C27 3.8(8) . . . . ?
C4 C25 C26 C27 -173.3(5) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C29 -3.1(8) . . . . ?
C26 C27 C28 C105 173.1(5) . . . . ?
C27 C28 C29 C30 2.9(8) . . . . ?
C105 C28 C29 C30 -173.1(5) . . . . ?
C28 C29 C30 C25 0.6(8) . . . . ?
C26 C25 C30 C29 -3.9(8) . . . . ?
C4 C25 C30 C29 173.3(5) . . . . ?
C4 C5 C31 C36 156.4(5) . . . . ?
C6 C5 C31 C36 -23.7(7) . . . . ?
C4 C5 C31 C32 -29.7(8) . . . . ?
C6 C5 C31 C32 150.3(5) . . . . ?
C36 C31 C32 C33 -1.7(8) . . . . ?
C5 C31 C32 C33 -175.8(5) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C32 C33 C34 C109 178.3(5) . . . . ?
C33 C34 C35 C36 -2.3(9) . . . . ?
C109 C34 C35 C36 -179.6(5) . . . . ?
C32 C31 C36 C35 0.3(7) . . . . ?
C5 C31 C36 C35 174.7(5) . . . . ?
C32 C31 C36 C38 -169.7(5) . . . . ?
C5 C31 C36 C38 4.6(7) . . . . ?
C34 C35 C36 C31 1.7(8) . . . . ?
C34 C35 C36 C38 171.4(5) . . . . ?
C5 C6 C37 C38 3.0(7) . . . . ?
C1 C6 C37 C38 -172.8(5) . . . . ?
C5 C6 C37 C46 -177.8(4) . . . . ?
C1 C6 C37 C46 6.4(7) . . . . ?
C46 C37 C38 C39 -17.9(7) . . . . ?
C6 C37 C38 C39 161.3(4) . . . . ?
C46 C37 C38 C36 158.5(5) . . . . ?
C6 C37 C38 C36 -22.4(7) . . . . ?
C31 C36 C38 C37 18.2(7) . . . . ?
C35 C36 C38 C37 -151.6(5) . . . . ?
C31 C36 C38 C39 -165.7(5) . . . . ?
C35 C36 C38 C39 24.5(8) . . . . ?
C37 C38 C39 C44 21.7(7) . . . . ?
C36 C38 C39 C44 -154.4(5) . . . . ?
C37 C38 C39 C40 -155.7(5) . . . . ?
C36 C38 C39 C40 28.2(8) . . . . ?
C44 C39 C40 C41 5.3(8) . . . . ?
C38 C39 C40 C41 -177.3(5) . . . . ?
C39 C40 C41 C42 -2.8(9) . . . . ?
C113 O1 C42 C43 -140.1(6) . . . . ?
C113 O1 C42 C41 46.1(9) . . . . ?
C40 C41 C42 O1 168.1(6) . . . . ?
C40 C41 C42 C43 -5.4(9) . . . . ?
O1 C42 C43 C44 -163.3(5) . . . . ?
C41 C42 C43 C44 10.6(8) . . . . ?
O1 C42 C43 C57 16.3(8) . . . . ?
C41 C42 C43 C57 -169.8(5) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
C38 C39 C44 C43 -177.3(5) . . . . ?
C40 C39 C44 C45 177.3(5) . . . . ?
C38 C39 C44 C45 -0.3(7) . . . . ?
C42 C43 C44 C39 -8.0(7) . . . . ?
C57 C43 C44 C39 172.4(5) . . . . ?
C42 C43 C44 C45 174.9(5) . . . . ?
C57 C43 C44 C45 -4.7(7) . . . . ?
C39 C44 C45 C46 -24.9(7) . . . . ?
C43 C44 C45 C46 152.2(5) . . . . ?
C39 C44 C45 C55 156.3(5) . . . . ?
C43 C44 C45 C55 -26.6(6) . . . . ?
C44 C45 C46 C37 28.7(7) . . . . ?
C55 C45 C46 C37 -152.7(5) . . . . ?
C44 C45 C46 C8 -146.7(5) . . . . ?
C55 C45 C46 C8 32.0(7) . . . . ?
C38 C37 C46 C45 -7.6(7) . . . . ?
C6 C37 C46 C45 173.2(4) . . . . ?
C38 C37 C46 C8 168.0(4) . . . . ?
C6 C37 C46 C8 -11.2(7) . . . . ?
C7 C8 C46 C45 -172.2(5) . . . . ?
C9 C8 C46 C45 16.8(7) . . . . ?
C7 C8 C46 C37 12.4(7) . . . . ?
C9 C8 C46 C37 -158.5(4) . . . . ?
C52 C47 C48 C49 -14.3(7) . . . . ?
C53 C47 C48 C49 157.7(4) . . . . ?
C52 C47 C48 C63 162.9(4) . . . . ?
C53 C47 C48 C63 -25.1(6) . . . . ?
C47 C48 C49 C50 7.6(7) . . . . ?
C63 C48 C49 C50 -169.4(5) . . . . ?
C47 C48 C49 C69 -165.0(4) . . . . ?
C63 C48 C49 C69 18.0(7) . . . . ?
C48 C49 C50 C51 3.8(7) . . . . ?
C69 C49 C50 C51 176.5(4) . . . . ?
C48 C49 C50 C75 -170.7(4) . . . . ?
C69 C49 C50 C75 2.0(7) . . . . ?
C49 C50 C51 C52 -8.8(7) . . . . ?
C75 C50 C51 C52 165.5(5) . . . . ?
C49 C50 C51 C81 177.3(4) . . . . ?
C75 C50 C51 C81 -8.5(7) . . . . ?
C50 C51 C52 C47 2.2(7) . . . . ?
C81 C51 C52 C47 176.0(4) . . . . ?
C50 C51 C52 C87 177.5(5) . . . . ?
C81 C51 C52 C87 -8.7(8) . . . . ?
C48 C47 C52 C51 9.5(7) . . . . ?
C53 C47 C52 C51 -162.4(4) . . . . ?
C48 C47 C52 C87 -166.4(4) . . . . ?
C53 C47 C52 C87 21.7(7) . . . . ?
C48 C47 C53 C62 2.6(7) . . . . ?
C52 C47 C53 C62 174.6(5) . . . . ?
C48 C47 C53 C54 -169.2(4) . . . . ?
C52 C47 C53 C54 2.8(7) . . . . ?
C62 C53 C54 C55 -13.3(7) . . . . ?
C47 C53 C54 C55 158.4(4) . . . . ?
C62 C53 C54 C92 162.2(5) . . . . ?
C47 C53 C54 C92 -26.1(6) . . . . ?
C53 C54 C55 C56 10.7(7) . . . . ?
C92 C54 C55 C56 -164.3(5) . . . . ?
C53 C54 C55 C45 -163.7(4) . . . . ?
C92 C54 C55 C45 21.2(8) . . . . ?
C46 C45 C55 C54 29.9(8) . . . . ?
C44 C45 C55 C54 -151.5(5) . . . . ?
C46 C45 C55 C56 -144.7(5) . . . . ?
C44 C45 C55 C56 33.9(6) . . . . ?
C54 C55 C56 C61 -7.9(7) . . . . ?
C45 C55 C56 C61 167.0(5) . . . . ?
C54 C55 C56 C57 175.4(5) . . . . ?
C45 C55 C56 C57 -9.7(7) . . . . ?
C61 C56 C57 C58 -18.8(7) . . . . ?
C55 C56 C57 C58 158.0(5) . . . . ?
C61 C56 C57 C43 162.3(5) . . . . ?
C55 C56 C57 C43 -21.0(7) . . . . ?
C42 C43 C57 C58 30.3(8) . . . . ?
C44 C43 C57 C58 -150.1(5) . . . . ?
C42 C43 C57 C56 -150.8(5) . . . . ?
C44 C43 C57 C56 28.8(7) . . . . ?
C115 O2 C58 C57 -133.1(5) . . . . ?
C115 O2 C58 C59 54.8(7) . . . . ?
C56 C57 C58 O2 -159.9(5) . . . . ?
C43 C57 C58 O2 19.0(8) . . . . ?
C56 C57 C58 C59 12.3(8) . . . . ?
C43 C57 C58 C59 -168.8(5) . . . . ?
O2 C58 C59 C60 171.6(5) . . . . ?
C57 C58 C59 C60 -0.3(9) . . . . ?
C58 C59 C60 C61 -5.7(9) . . . . ?
C55 C56 C61 C60 -163.8(5) . . . . ?
C57 C56 C61 C60 12.9(8) . . . . ?
C55 C56 C61 C62 7.1(8) . . . . ?
C57 C56 C61 C62 -176.2(5) . . . . ?
C59 C60 C61 C56 -0.8(8) . . . . ?
C59 C60 C61 C62 -171.3(6) . . . . ?
C54 C53 C62 C61 12.5(7) . . . . ?
C47 C53 C62 C61 -159.1(5) . . . . ?
C54 C53 C62 C64 -165.8(5) . . . . ?
C47 C53 C62 C64 22.6(7) . . . . ?
C56 C61 C62 C53 -9.3(8) . . . . ?
C60 C61 C62 C53 161.1(5) . . . . ?
C56 C61 C62 C64 168.9(5) . . . . ?
C60 C61 C62 C64 -20.7(8) . . . . ?
C47 C48 C63 C64 22.6(7) . . . . ?
C49 C48 C63 C64 -160.3(5) . . . . ?
C47 C48 C63 C68 -151.3(5) . . . . ?
C49 C48 C63 C68 25.8(8) . . . . ?
C68 C63 C64 C65 2.8(7) . . . . ?
C48 C63 C64 C65 -171.5(5) . . . . ?
C68 C63 C64 C62 176.8(5) . . . . ?
C48 C63 C64 C62 2.5(7) . . . . ?
C53 C62 C64 C65 148.9(5) . . . . ?
C61 C62 C64 C65 -29.3(8) . . . . ?
C53 C62 C64 C63 -24.9(7) . . . . ?
C61 C62 C64 C63 156.8(5) . . . . ?
C63 C64 C65 C66 -4.3(8) . . . . ?
C62 C64 C65 C66 -178.0(5) . . . . ?
C64 C65 C66 C67 2.4(9) . . . . ?
C64 C65 C66 C116 -177.3(6) . . . . ?
C65 C66 C67 C68 0.7(9) . . . . ?
C116 C66 C67 C68 -179.5(6) . . . . ?
C66 C67 C68 C63 -2.0(9) . . . . ?
C64 C63 C68 C67 0.2(8) . . . . ?
C48 C63 C68 C67 174.2(5) . . . . ?
C50 C49 C69 C70 -116.5(5) . . . . ?
C48 C49 C69 C70 56.2(7) . . . . ?
C50 C49 C69 C74 65.4(7) . . . . ?
C48 C49 C69 C74 -122.0(6) . . . . ?
C74 C69 C70 C71 3.4(8) . . . . ?
C49 C69 C70 C71 -174.9(5) . . . . ?
C69 C70 C71 C72 -1.2(8) . . . . ?
C70 C71 C72 C73 -1.0(8) . . . . ?
C70 C71 C72 C120 178.1(5) . . . . ?
C71 C72 C73 C74 0.8(8) . . . . ?
C120 C72 C73 C74 -178.3(5) . . . . ?
C72 C73 C74 C69 1.5(8) . . . . ?
C70 C69 C74 C73 -3.5(8) . . . . ?
C49 C69 C74 C73 174.7(5) . . . . ?
C49 C50 C75 C80 70.3(7) . . . . ?
C51 C50 C75 C80 -104.1(6) . . . . ?
C49 C50 C75 C76 -103.4(6) . . . . ?
C51 C50 C75 C76 82.2(7) . . . . ?
C80 C75 C76 C77 -2.7(9) . . . . ?
C50 C75 C76 C77 171.1(5) . . . . ?
C75 C76 C77 C78 1.5(10) . . . . ?
C76 C77 C78 C79 -0.2(10) . . . . ?
C76 C77 C78 C124 -177.1(6) . . . . ?
C77 C78 C79 C80 0.2(11) . . . . ?
C124 C78 C79 C80 177.1(7) . . . . ?
C76 C75 C80 C79 2.8(10) . . . . ?
C50 C75 C80 C79 -171.3(6) . . . . ?
C78 C79 C80 C75 -1.6(11) . . . . ?
C52 C51 C81 C86 -65.0(7) . . . . ?
C50 C51 C81 C86 108.9(6) . . . . ?
C52 C51 C81 C82 111.3(6) . . . . ?
C50 C51 C81 C82 -74.8(7) . . . . ?
C86 C81 C82 C83 -0.2(8) . . . . ?
C51 C81 C82 C83 -176.6(5) . . . . ?
C81 C82 C83 C84 0.4(10) . . . . ?
C82 C83 C84 C85 -0.7(10) . . . . ?
C82 C83 C84 C128 178.6(6) . . . . ?
C83 C84 C85 C86 0.7(11) . . . . ?
C128 C84 C85 C86 -178.5(7) . . . . ?
C82 C81 C86 C85 0.2(9) . . . . ?
C51 C81 C86 C85 176.6(6) . . . . ?
C84 C85 C86 C81 -0.5(11) . . . . ?
C51 C52 C87 C92 161.1(5) . . . . ?
C47 C52 C87 C92 -23.4(7) . . . . ?
C51 C52 C87 C88 -27.3(8) . . . . ?
C47 C52 C87 C88 148.2(5) . . . . ?
C92 C87 C88 C89 0.4(8) . . . . ?
C52 C87 C88 C89 -171.4(5) . . . . ?
C87 C88 C89 C90 1.7(9) . . . . ?
C88 C89 C90 C91 -1.9(9) . . . . ?
C88 C89 C90 C132 177.2(6) . . . . ?
C89 C90 C91 C92 -0.1(8) . . . . ?
C132 C90 C91 C92 -179.1(5) . . . . ?
C88 C87 C92 C91 -2.3(7) . . . . ?
C52 C87 C92 C91 169.7(4) . . . . ?
C88 C87 C92 C54 -171.9(5) . . . . ?
C52 C87 C92 C54 0.1(7) . . . . ?
C90 C91 C92 C87 2.2(7) . . . . ?
C90 C91 C92 C54 171.8(5) . . . . ?
C55 C54 C92 C87 -160.2(5) . . . . ?
C53 C54 C92 C87 24.6(6) . . . . ?
C55 C54 C92 C91 30.2(7) . . . . ?
C53 C54 C92 C91 -145.0(5) . . . . ?
C9 C10 C93 C95A -114.6(7) . . . . ?
C11 C10 C93 C95A 66.1(8) . . . . ?
C9 C10 C93 C96 113.4(10) . . . . ?
C11 C10 C93 C96 -66.0(10) . . . . ?
C9 C10 C93 C94 -8.7(10) . . . . ?
C11 C10 C93 C94 171.9(9) . . . . ?
C9 C10 C93 C96A 125.5(9) . . . . ?
C11 C10 C93 C96A -53.9(9) . . . . ?
C9 C10 C93 C94A 5.6(8) . . . . ?
C11 C10 C93 C94A -173.8(7) . . . . ?
C9 C10 C93 C95 -129.3(8) . . . . ?
C11 C10 C93 C95 51.3(9) . . . . ?
C17 C16 C97 C98 -124.8(9) . . . . ?
C15 C16 C97 C98 57.5(9) . . . . ?
C17 C16 C97 C99A 11.0(11) . . . . ?
C15 C16 C97 C99A -166.7(9) . . . . ?
C17 C16 C97 C00B 132.2(8) . . . . ?
C15 C16 C97 C00B -45.5(9) . . . . ?
C17 C16 C97 C98A -109.6(8) . . . . ?
C15 C16 C97 C98A 72.7(8) . . . . ?
C17 C16 C97 C99 0.2(11) . . . . ?
C15 C16 C97 C99 -177.4(9) . . . . ?
C17 C16 C97 C100 111.8(8) . . . . ?
C15 C16 C97 C100 -65.9(9) . . . . ?
C23 C22 C101 C104 -155.8(9) . . . . ?
C21 C22 C101 C104 24.8(11) . . . . ?
C23 C22 C101 C02B -7.7(11) . . . . ?
C21 C22 C101 C02B 172.9(9) . . . . ?
C23 C22 C101 C03B 130.4(8) . . . . ?
C21 C22 C101 C03B -49.0(9) . . . . ?
C23 C22 C101 C103 77.7(8) . . . . ?
C21 C22 C101 C103 -101.7(7) . . . . ?
C23 C22 C101 C102 -30.3(9) . . . . ?
C21 C22 C101 C102 150.2(7) . . . . ?
C23 C22 C101 C04B -124.7(7) . . . . ?
C21 C22 C101 C04B 55.9(8) . . . . ?
C29 C28 C105 C106 101.8(11) . . . . ?
C27 C28 C105 C106 -74.2(11) . . . . ?
C29 C28 C105 C07B -50.4(10) . . . . ?
C27 C28 C105 C07B 133.6(9) . . . . ?
C29 C28 C105 C08B -176.3(9) . . . . ?
C27 C28 C105 C08B 7.7(10) . . . . ?
C29 C28 C105 C108 -138.2(10) . . . . ?
C27 C28 C105 C108 45.8(11) . . . . ?
C29 C28 C105 C107 -21.7(11) . . . . ?
C27 C28 C105 C107 162.4(10) . . . . ?
C29 C28 C105 C06B 68.1(10) . . . . ?
C27 C28 C105 C06B -107.9(9) . . . . ?
C35 C34 C109 C112 -114.0(12) . . . . ?
C33 C34 C109 C112 68.8(12) . . . . ?
C35 C34 C109 C11B 115.4(12) . . . . ?
C33 C34 C109 C11B -61.9(13) . . . . ?
C35 C34 C109 C110 12.4(12) . . . . ?
C33 C34 C109 C110 -164.9(11) . . . . ?
C35 C34 C109 C12B -127.8(12) . . . . ?
C33 C34 C109 C12B 55.0(13) . . . . ?
C35 C34 C109 C10B -10.1(11) . . . . ?
C33 C34 C109 C10B 172.6(9) . . . . ?
C35 C34 C109 C111 128.6(12) . . . . ?
C33 C34 C109 C111 -48.7(13) . . . . ?
C42 O1 C113 C114 88.2(8) . . . . ?
O1 C113 C114 C115 32.4(10) . . . . ?
C58 O2 C115 C114 128.9(6) . . . . ?
C113 C114 C115 O2 -70.3(8) . . . . ?
C65 C66 C116 C119 -103.6(12) . . . . ?
C67 C66 C116 C119 76.7(12) . . . . ?
C65 C66 C116 C17B -3.3(11) . . . . ?
C67 C66 C116 C17B 177.0(10) . . . . ?
C65 C66 C116 C118 136.4(11) . . . . ?
C67 C66 C116 C118 -43.3(12) . . . . ?
C65 C66 C116 C18B 117.7(10) . . . . ?
C67 C66 C116 C18B -62.0(10) . . . . ?
C65 C66 C116 C117 22.1(12) . . . . ?
C67 C66 C116 C117 -157.6(10) . . . . ?
C65 C66 C116 C19B -123.2(11) . . . . ?
C67 C66 C116 C19B 57.0(11) . . . . ?
C71 C72 C120 C21B -12.2(9) . . . . ?
C73 C72 C120 C21B 166.9(7) . . . . ?
C71 C72 C120 C22B -133.9(8) . . . . ?
C73 C72 C120 C22B 45.2(9) . . . . ?
C71 C72 C120 C123 124.6(7) . . . . ?
C73 C72 C120 C123 -56.3(8) . . . . ?
C71 C72 C120 C121 4.4(9) . . . . ?
C73 C72 C120 C121 -176.5(7) . . . . ?
C71 C72 C120 C122 -115.5(8) . . . . ?
C73 C72 C120 C122 63.6(8) . . . . ?
C71 C72 C120 C23B 107.0(8) . . . . ?
C73 C72 C120 C23B -74.0(8) . . . . ?
C77 C78 C124 C26B 150.7(12) . . . . ?
C79 C78 C124 C26B -26.0(13) . . . . ?
C77 C78 C124 C125 -20.5(12) . . . . ?
C79 C78 C124 C125 162.8(10) . . . . ?
C77 C78 C124 C25B 24.3(13) . . . . ?
C79 C78 C124 C25B -152.4(11) . . . . ?
C77 C78 C124 C27B -86.7(11) . . . . ?
C79 C78 C124 C27B 96.5(11) . . . . ?
C77 C78 C124 C126 102.4(11) . . . . ?
C79 C78 C124 C126 -74.4(11) . . . . ?
C77 C78 C124 C127 -146.6(10) . . . . ?
C79 C78 C124 C127 36.7(12) . . . . ?
C83 C84 C128 C130 -54.1(11) . . . . ?
C85 C84 C128 C130 125.1(10) . . . . ?
C83 C84 C128 C31B 159.1(10) . . . . ?
C85 C84 C128 C31B -21.7(13) . . . . ?
C83 C84 C128 C29B 38.1(11) . . . . ?
C85 C84 C128 C29B -142.7(10) . . . . ?
C83 C84 C128 C131 -177.5(11) . . . . ?
C85 C84 C128 C131 1.7(13) . . . . ?
C83 C84 C128 C30B -75.1(10) . . . . ?
C85 C84 C128 C30B 104.1(10) . . . . ?
C83 C84 C128 C129 59.9(10) . . . . ?
C85 C84 C128 C129 -120.9(10) . . . . ?
C91 C90 C132 C135 1.0(13) . . . . ?
C89 C90 C132 C135 -178.0(12) . . . . ?
C91 C90 C132 C35B 16.0(13) . . . . ?
C89 C90 C132 C35B -163.0(12) . . . . ?
C91 C90 C132 C33B 141.3(11) . . . . ?
C89 C90 C132 C33B -37.7(12) . . . . ?
C91 C90 C132 C133 124.3(11) . . . . ?
C89 C90 C132 C133 -54.7(12) . . . . ?
C91 C90 C132 C34B -103.5(11) . . . . ?
C89 C90 C132 C34B 77.5(11) . . . . ?
C91 C90 C132 C134 -118.3(11) . . . . ?
C89 C90 C132 C134 62.7(12) . . . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_B_SQ
_database_code_depnum_ccdc_archive 'CCDC 2411107'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong '
;Beijing Normal University
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT220_B_SQ                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: Due to the molecular disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H168 O7'
_chemical_formula_weight         2022.78

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'
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                   15.0587(4)
_cell_length_b                   16.3550(3)
_cell_length_c                   25.5956(4)
_cell_angle_alpha                85.232(2)
_cell_angle_beta                 78.910(2)
_cell_angle_gamma                88.617(2)
_cell_volume                     6164.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    19628
_cell_measurement_theta_min      2.711
_cell_measurement_theta_max      62.499

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             2188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            78491
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.711
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_full        62.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19628
_reflns_number_gt                14540
_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.
;

_computing_data_collection       
'CrysAlisPro system (CCD 43.114a 64-bit (release 14-03-2024))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.114a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1510P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19628
_refine_ls_number_parameters     1414
_refine_ls_number_restraints     744
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.2841
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      1.024
_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
C00B C -0.1078(14) 0.5443(8) 0.8371(6) 0.185(7) Uani 0.5 1 d D U P A 2
H00A H -0.129595 0.592936 0.818182 0.277 Uiso 0.5 1 calc R U P A 2
H00B H -0.138110 0.540998 0.874711 0.277 Uiso 0.5 1 calc R U P A 2
H00C H -0.042296 0.548189 0.834781 0.277 Uiso 0.5 1 calc R U P A 2
C1 C 0.1408(2) 0.37508(18) 0.59004(12) 0.0518(7) Uani 1 1 d . . . . .
C2 C 0.0965(2) 0.45087(18) 0.59955(12) 0.0522(7) Uani 1 1 d . . . . .
C02B C -0.0736(8) 0.8608(6) 0.5182(4) 0.130(2) Uani 0.5 1 d D U P B 2
H02A H -0.017762 0.858240 0.491415 0.195 Uiso 0.5 1 calc R U P B 2
H02B H -0.115888 0.819306 0.512438 0.195 Uiso 0.5 1 calc R U P B 2
H02C H -0.101206 0.915379 0.514961 0.195 Uiso 0.5 1 calc R U P B 2
C3 C 0.1159(2) 0.51828(18) 0.56151(13) 0.0554(8) Uani 1 1 d . . . . .
C03B C -0.1416(7) 0.8493(6) 0.6127(5) 0.130(2) Uani 0.5 1 d D U P B 2
H03A H -0.180317 0.805002 0.606754 0.195 Uiso 0.5 1 calc R U P B 2
H03B H -0.134219 0.844311 0.650079 0.195 Uiso 0.5 1 calc R U P B 2
H03C H -0.169702 0.902391 0.604810 0.195 Uiso 0.5 1 calc R U P B 2
C4 C 0.1741(2) 0.50975(18) 0.51268(13) 0.0557(8) Uani 1 1 d . . . . .
C04B C 0.0128(7) 0.9098(6) 0.5838(6) 0.130(2) Uani 0.5 1 d D U P B 2
H04A H 0.070994 0.903449 0.559666 0.195 Uiso 0.5 1 calc R U P B 2
H04B H -0.013501 0.963650 0.575575 0.195 Uiso 0.5 1 calc R U P B 2
H04C H 0.021982 0.905570 0.620843 0.195 Uiso 0.5 1 calc R U P B 2
C5 C 0.2163(2) 0.43315(18) 0.50160(13) 0.0545(8) Uani 1 1 d . . . . .
C6 C 0.2071(2) 0.36824(18) 0.54288(12) 0.0529(7) Uani 1 1 d . . . . .
C06B C 0.2299(15) 0.7878(11) 0.3145(4) 0.079(6) Uani 0.5 1 d D U P C 2
H06A H 0.260398 0.739016 0.299511 0.118 Uiso 0.5 1 calc R U P C 2
H06B H 0.164383 0.779099 0.322684 0.118 Uiso 0.5 1 calc R U P C 2
H06C H 0.243801 0.835394 0.288471 0.118 Uiso 0.5 1 calc R U P C 2
C7 C 0.1113(3) 0.30249(19) 0.62820(13) 0.051(3) Uani 0.67 1 d G U P D 1
C8 C 0.1151(3) 0.30006(19) 0.68215(13) 0.0671(14) Uani 0.67 1 d G U P D 1
H8A H 0.135828 0.346371 0.696272 0.081 Uiso 0.67 1 calc R U P D 1
C9 C 0.0885(3) 0.2299(2) 0.71542(11) 0.0751(16) Uani 0.67 1 d G U P D 1
H9A H 0.091061 0.228206 0.752289 0.090 Uiso 0.67 1 calc R U P D 1
C10 C 0.0581(3) 0.16211(19) 0.69475(15) 0.076(2) Uani 0.67 1 d DG U P D 1
C11 C 0.0543(3) 0.16454(18) 0.64081(16) 0.0724(15) Uani 0.67 1 d G U P D 1
H11A H 0.033579 0.118229 0.626687 0.087 Uiso 0.67 1 calc R U P D 1
C12 C 0.0809(3) 0.2347(2) 0.60754(11) 0.0653(13) Uani 0.67 1 d G U P D 1
H12A H 0.078346 0.236394 0.570669 0.078 Uiso 0.67 1 calc R U P D 1
C7A C 0.1213(4) 0.2943(3) 0.6257(3) 0.051(6) Uani 0.33 1 d G U P D 2
C8A C 0.0394(4) 0.2844(3) 0.6614(3) 0.053(2) Uani 0.33 1 d G U P D 2
H8AA H -0.001444 0.329414 0.666805 0.064 Uiso 0.33 1 calc R U P D 2
C9A C 0.0173(4) 0.2086(4) 0.6890(3) 0.057(2) Uani 0.33 1 d G U P D 2
H9AA H -0.038635 0.201857 0.713432 0.068 Uiso 0.33 1 calc R U P D 2
C10A C 0.0771(4) 0.1427(3) 0.6811(3) 0.051(3) Uani 0.33 1 d DG U P D 2
C11A C 0.1590(4) 0.1526(3) 0.6454(2) 0.0407(18) Uani 0.33 1 d G U P D 2
H11B H 0.199831 0.107600 0.639934 0.049 Uiso 0.33 1 calc R U P D 2
C12A C 0.1811(3) 0.2284(3) 0.6177(2) 0.0388(17) Uani 0.33 1 d G U P D 2
C07B C 0.3665(6) 0.8159(13) 0.3513(9) 0.104(8) Uani 0.5 1 d D U P C 2
H07A H 0.395352 0.766911 0.335660 0.156 Uiso 0.5 1 calc R U P C 2
H07B H 0.379896 0.863600 0.325335 0.156 Uiso 0.5 1 calc R U P C 2
H07C H 0.389922 0.825069 0.383484 0.156 Uiso 0.5 1 calc R U P C 2
C08B C 0.2169(15) 0.8795(9) 0.3906(9) 0.091(6) Uani 0.5 1 d D U P C 2
H08A H 0.230920 0.927593 0.365054 0.137 Uiso 0.5 1 calc R U P C 2
H08B H 0.151283 0.871348 0.399079 0.137 Uiso 0.5 1 calc R U P C 2
H08C H 0.238861 0.888140 0.423338 0.137 Uiso 0.5 1 calc R U P C 2
C10B C 0.2611(6) 0.3102(6) 0.2740(4) 0.095(2) Uani 0.5 1 d D U P E 2
H10A H 0.223405 0.271826 0.299930 0.143 Uiso 0.5 1 calc R U P E 2
H10B H 0.230724 0.363763 0.272770 0.143 Uiso 0.5 1 calc R U P E 2
H10C H 0.270798 0.289094 0.238562 0.143 Uiso 0.5 1 calc R U P E 2
C11B C 0.4131(9) 0.3785(6) 0.2512(5) 0.095(2) Uani 0.5 1 d D U P E 2
H11C H 0.383418 0.432475 0.250982 0.143 Uiso 0.5 1 calc R U P E 2
H11D H 0.472500 0.383121 0.260938 0.143 Uiso 0.5 1 calc R U P E 2
H11E H 0.420667 0.358255 0.215636 0.143 Uiso 0.5 1 calc R U P E 2
C12B C 0.3941(8) 0.2337(5) 0.2956(4) 0.095(2) Uani 0.5 1 d D U P E 2
H12B H 0.352734 0.199579 0.322410 0.143 Uiso 0.5 1 calc R U P E 2
H12C H 0.401294 0.210491 0.260912 0.143 Uiso 0.5 1 calc R U P E 2
H12D H 0.453128 0.235357 0.306214 0.143 Uiso 0.5 1 calc R U P E 2
C13 C 0.0348(2) 0.46249(17) 0.65157(13) 0.0540(8) Uani 1 1 d . . . . .
C14 C 0.0611(4) 0.5006(4) 0.69067(19) 0.120(2) Uani 1 1 d . . . . .
H14A H 0.118501 0.526350 0.683607 0.145 Uiso 1 1 calc R U . . .
C15 C 0.0070(5) 0.5034(4) 0.7410(2) 0.130(2) Uani 1 1 d . . . . .
H15A H 0.029463 0.530471 0.767119 0.156 Uiso 1 1 calc R U . . .
C16 C -0.0740(3) 0.4705(2) 0.75415(15) 0.0800(12) Uani 1 1 d D . . . .
C17 C -0.1045(3) 0.4340(4) 0.71380(18) 0.116(2) Uani 1 1 d . . . . .
H17A H -0.162795 0.409847 0.720768 0.139 Uiso 1 1 calc R U . . .
C17B C 0.3009(13) -0.2630(12) 0.6808(5) 0.159(10) Uani 0.5 1 d D U P F 2
H17B H 0.292750 -0.213106 0.658190 0.239 Uiso 0.5 1 calc R U P F 2
H17C H 0.364040 -0.267475 0.685264 0.239 Uiso 0.5 1 calc R U P F 2
H17D H 0.285407 -0.311013 0.663938 0.239 Uiso 0.5 1 calc R U P F 2
C18 C -0.0507(3) 0.4324(4) 0.66360(17) 0.1109(19) Uani 1 1 d . . . . .
H18A H -0.074444 0.409387 0.636368 0.133 Uiso 1 1 calc R U . . .
C18B C 0.2479(11) -0.3336(6) 0.7723(5) 0.128(6) Uani 0.5 1 d D U P F 2
H18B H 0.207040 -0.328030 0.806594 0.192 Uiso 0.5 1 calc R U P F 2
H18C H 0.231736 -0.382513 0.756587 0.192 Uiso 0.5 1 calc R U P F 2
H18D H 0.310370 -0.338976 0.777913 0.192 Uiso 0.5 1 calc R U P F 2
C19 C 0.0714(2) 0.60023(19) 0.57200(13) 0.0563(8) Uani 1 1 d . . . . .
C19B C 0.1381(7) -0.2570(11) 0.7284(7) 0.148(7) Uani 0.5 1 d D U P F 2
H19A H 0.127874 -0.209368 0.704409 0.223 Uiso 0.5 1 calc R U P F 2
H19B H 0.124567 -0.307351 0.713281 0.223 Uiso 0.5 1 calc R U P F 2
H19C H 0.098579 -0.253103 0.763336 0.223 Uiso 0.5 1 calc R U P F 2
C20 C 0.1199(3) 0.6673(2) 0.58015(17) 0.0717(10) Uani 1 1 d . . . . .
H20A H 0.181111 0.660302 0.584172 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0803(3) 0.7443(2) 0.5825(2) 0.0850(13) Uani 1 1 d . . . . .
H21A H 0.115296 0.789479 0.587639 0.102 Uiso 1 1 calc R U . . .
C21B C 0.1026(6) -0.1827(8) 1.0860(4) 0.125(2) Uani 0.5 1 d D U P G 2
H21B H 0.071715 -0.130162 1.093001 0.187 Uiso 0.5 1 calc R U P G 2
H21C H 0.070836 -0.212763 1.063694 0.187 Uiso 0.5 1 calc R U P G 2
H21D H 0.102664 -0.215205 1.119969 0.187 Uiso 0.5 1 calc R U P G 2
C22 C -0.0086(3) 0.7574(2) 0.57761(18) 0.0768(11) Uani 1 1 d D . . . .
C22B C 0.2538(9) -0.2454(6) 1.0445(4) 0.125(2) Uani 0.5 1 d D U P G 2
H22A H 0.315437 -0.231247 1.026031 0.187 Uiso 0.5 1 calc R U P G 2
H22B H 0.256299 -0.278886 1.077751 0.187 Uiso 0.5 1 calc R U P G 2
H22C H 0.224471 -0.276444 1.021477 0.187 Uiso 0.5 1 calc R U P G 2
C23 C -0.0574(3) 0.6900(2) 0.57168(18) 0.0729(10) Uani 1 1 d . . . . .
H23A H -0.119401 0.696378 0.569358 0.087 Uiso 1 1 calc R U . . .
C23B C 0.2434(9) -0.1250(7) 1.0987(4) 0.125(2) Uani 0.5 1 d D U P G 2
H23B H 0.210215 -0.074195 1.107800 0.187 Uiso 0.5 1 calc R U P G 2
H23C H 0.240423 -0.162150 1.131065 0.187 Uiso 0.5 1 calc R U P G 2
H23D H 0.306744 -0.112162 1.083360 0.187 Uiso 0.5 1 calc R U P G 2
C24 C -0.0177(3) 0.6131(2) 0.56905(16) 0.0687(10) Uani 1 1 d . . . . .
H24A H -0.053367 0.567695 0.565058 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1966(2) 0.58514(18) 0.47520(13) 0.0554(8) Uani 1 1 d . . . . .
C25B C 0.0411(8) 0.1340(7) 1.1375(4) 0.1357(16) Uani 0.5 1 d D U P H 2
H25A H -0.006458 0.142532 1.116308 0.204 Uiso 0.5 1 calc R U P H 2
H25B H 0.064957 0.077885 1.134961 0.204 Uiso 0.5 1 calc R U P H 2
H25C H 0.015932 0.142507 1.174948 0.204 Uiso 0.5 1 calc R U P H 2
C26 C 0.2839(2) 0.61449(19) 0.46340(13) 0.0586(8) Uani 1 1 d . . . . .
H26A H 0.329490 0.586185 0.478876 0.070 Uiso 1 1 calc R U . . .
C26B C 0.1949(7) 0.1873(9) 1.1462(4) 0.1357(16) Uani 0.5 1 d D U P H 2
H26B H 0.171404 0.192595 1.184199 0.204 Uiso 0.5 1 calc R U P H 2
H26C H 0.224069 0.133501 1.141531 0.204 Uiso 0.5 1 calc R U P H 2
H26D H 0.239289 0.230536 1.132387 0.204 Uiso 0.5 1 calc R U P H 2
C27 C 0.3063(3) 0.6845(2) 0.42937(14) 0.0626(9) Uani 1 1 d . . . . .
H27A H 0.366909 0.703519 0.422144 0.075 Uiso 1 1 calc R U . . .
C27B C 0.0722(9) 0.2814(6) 1.1240(5) 0.1357(16) Uani 0.5 1 d D U P H 2
H27B H 0.022097 0.287309 1.104492 0.204 Uiso 0.5 1 calc R U P H 2
H27C H 0.048847 0.286238 1.162106 0.204 Uiso 0.5 1 calc R U P H 2
H27D H 0.116630 0.324603 1.110385 0.204 Uiso 0.5 1 calc R U P H 2
C28 C 0.2419(3) 0.72721(19) 0.40578(13) 0.0602(8) Uani 1 1 d D . . . .
C29 C 0.1540(3) 0.69825(19) 0.41846(14) 0.0611(8) Uani 1 1 d . . . . .
H29A H 0.108221 0.726864 0.403254 0.073 Uiso 1 1 calc R U . . .
C29B C 0.2211(11) 0.5215(8) 0.9999(4) 0.1535(19) Uani 0.5 1 d D U P I 2
H29B H 0.280509 0.494595 0.997161 0.230 Uiso 0.5 1 calc R U P I 2
H29C H 0.222371 0.573822 1.015832 0.230 Uiso 0.5 1 calc R U P I 2
H29D H 0.175007 0.486049 1.022359 0.230 Uiso 0.5 1 calc R U P I 2
C30 C 0.1311(2) 0.62875(19) 0.45268(14) 0.0590(8) Uani 1 1 d . . . . .
H30A H 0.070120 0.610715 0.460832 0.071 Uiso 1 1 calc R U . . .
C30B C 0.2701(9) 0.5999(7) 0.9141(5) 0.1535(19) Uani 0.5 1 d D U P I 2
H30B H 0.330930 0.578800 0.916112 0.230 Uiso 0.5 1 calc R U P I 2
H30C H 0.263785 0.608172 0.876668 0.230 Uiso 0.5 1 calc R U P I 2
H30D H 0.260661 0.652251 0.930528 0.230 Uiso 0.5 1 calc R U P I 2
C31 C 0.2632(2) 0.41393(17) 0.44820(13) 0.0534(8) Uani 1 1 d . . . . .
C31B C 0.1097(8) 0.5786(8) 0.9376(5) 0.1535(19) Uani 0.5 1 d D U P I 2
H31A H 0.105980 0.584017 0.899682 0.230 Uiso 0.5 1 calc R U P I 2
H31B H 0.059185 0.545393 0.957659 0.230 Uiso 0.5 1 calc R U P I 2
H31C H 0.106550 0.633166 0.951132 0.230 Uiso 0.5 1 calc R U P I 2
C32 C 0.2443(3) 0.4538(2) 0.40071(13) 0.0604(8) Uani 1 1 d . . . . .
H32A H 0.208507 0.502479 0.402733 0.073 Uiso 1 1 calc R U . . .
C33 C 0.2754(3) 0.4254(2) 0.35182(14) 0.0641(9) Uani 1 1 d . . . . .
H33A H 0.261259 0.454855 0.320863 0.077 Uiso 1 1 calc R U . . .
C33B C 0.4767(10) 0.4457(8) 0.5806(5) 0.077(5) Uani 0.33 1 d D U P J 2
H33B H 0.528796 0.415068 0.590141 0.115 Uiso 0.33 1 calc R U P J 2
H33C H 0.443780 0.411243 0.561338 0.115 Uiso 0.33 1 calc R U P J 2
H33D H 0.497712 0.495255 0.557852 0.115 Uiso 0.33 1 calc R U P J 2
C34 C 0.3278(3) 0.3538(2) 0.34644(13) 0.0663(9) Uani 1 1 d D . . . .
C34B C 0.3339(10) 0.5174(10) 0.6142(7) 0.057(4) Uani 0.33 1 d D U P J 2
H34A H 0.292959 0.533278 0.646430 0.086 Uiso 0.33 1 calc R U P J 2
H34B H 0.355440 0.566672 0.591293 0.086 Uiso 0.33 1 calc R U P J 2
H34C H 0.301509 0.482659 0.594778 0.086 Uiso 0.33 1 calc R U P J 2
C35 C 0.3492(2) 0.3148(2) 0.39200(13) 0.0583(8) Uani 1 1 d . . . . .
H35A H 0.385036 0.266179 0.389227 0.070 Uiso 1 1 calc R U . . .
C35B C 0.4595(9) 0.5302(7) 0.6616(5) 0.069(3) Uani 0.33 1 d D U P J 2
H35B H 0.416104 0.543240 0.693573 0.104 Uiso 0.33 1 calc R U P J 2
H35C H 0.513701 0.504724 0.672093 0.104 Uiso 0.33 1 calc R U P J 2
H35D H 0.476364 0.580645 0.638748 0.104 Uiso 0.33 1 calc R U P J 2
C36 C 0.3199(2) 0.34437(18) 0.44309(12) 0.0526(7) Uani 1 1 d . . . . .
C37 C 0.2756(2) 0.30185(18) 0.53804(13) 0.0556(8) Uani 1 1 d . . . . .
C38 C 0.3397(2) 0.29873(17) 0.49114(12) 0.0508(7) Uani 1 1 d . . . . .
C39 C 0.4209(2) 0.25186(17) 0.49125(12) 0.0513(7) Uani 1 1 d . . . . .
C40 C 0.5003(2) 0.26436(18) 0.45131(12) 0.0560(8) Uani 1 1 d . . . . .
H40A H 0.498803 0.302275 0.421277 0.067 Uiso 1 1 calc R U . . .
C41 C 0.5777(2) 0.2231(2) 0.45547(13) 0.0578(8) Uani 1 1 d . . . . .
H41A H 0.631358 0.236707 0.430266 0.069 Uiso 1 1 calc R U . . .
C42 C 0.5809(2) 0.16021(19) 0.49632(12) 0.0536(7) Uani 1 1 d . . . . .
C43 C 0.5045(2) 0.14222(18) 0.53483(12) 0.0507(7) Uani 1 1 d . . . . .
C44 C 0.4289(2) 0.19665(17) 0.53583(12) 0.0520(7) Uani 1 1 d . . . . .
C45 C 0.3626(3) 0.19931(19) 0.58337(13) 0.0642(9) Uani 1 1 d . . . . .
C46 C 0.2873(3) 0.2493(2) 0.58350(15) 0.0810(13) Uani 1 1 d . . . . .
C47 C 0.3792(3) 0.15154(19) 0.63156(13) 0.0615(9) Uani 1 1 d . . . . .
C48 C 0.4332(2) 0.07891(17) 0.62437(12) 0.0495(7) Uani 1 1 d . . . . .
C49 C 0.4952(2) 0.07158(17) 0.57524(12) 0.0490(7) Uani 1 1 d . . . . .
C50 C 0.5404(2) -0.00301(18) 0.56837(12) 0.0502(7) Uani 1 1 d . . . . .
C51 C 0.5347(2) -0.0634(2) 0.61101(13) 0.0593(8) Uani 1 1 d . . . . .
H51A H 0.570205 -0.111970 0.606441 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4792(2) -0.05384(19) 0.65888(13) 0.0579(8) Uani 1 1 d . . . . .
H52A H 0.477995 -0.095065 0.687426 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4235(2) 0.01628(18) 0.66666(12) 0.0500(7) Uani 1 1 d . . . . .
C54 C 0.3605(2) 0.02832(19) 0.71520(12) 0.0532(7) Uani 1 1 d . . . . .
C55 C 0.3341(2) 0.10865(18) 0.72641(12) 0.0525(7) Uani 1 1 d . . . . .
C56 C 0.3474(3) 0.1710(2) 0.68428(14) 0.0728(11) Uani 1 1 d . . . . .
C57 C 0.2917(2) 0.12599(19) 0.78066(12) 0.0547(8) Uani 1 1 d . . . . .
C58 C 0.2673(2) 0.0594(2) 0.81931(12) 0.0575(8) Uani 1 1 d . . . . .
C59 C 0.2394(2) 0.0753(2) 0.87373(13) 0.0608(8) Uani 1 1 d . . . . .
C60 C 0.2291(3) 0.1560(2) 0.88753(13) 0.0626(9) Uani 1 1 d . . . . .
C61 C 0.2452(3) 0.2220(2) 0.84859(13) 0.0657(9) Uani 1 1 d . . . . .
C62 C 0.2791(3) 0.2085(2) 0.79478(13) 0.0632(9) Uani 1 1 d . . . . .
C63 C 0.2677(3) -0.0235(2) 0.80096(12) 0.0605(8) Uani 1 1 d . . . . .
C64 C 0.3160(2) -0.03893(19) 0.75017(13) 0.0580(8) Uani 1 1 d . . . . .
C65 C 0.3067(3) -0.1156(2) 0.72984(14) 0.0666(10) Uani 1 1 d . . . . .
H65A H 0.338720 -0.124757 0.695030 0.080 Uiso 1 1 calc R U . . .
C66 C 0.2530(3) -0.1774(2) 0.75853(14) 0.0757(11) Uani 1 1 d D . . . .
C67 C 0.2068(3) -0.1616(2) 0.80929(15) 0.0800(12) Uani 1 1 d . . . . .
H67A H 0.170606 -0.203456 0.830458 0.096 Uiso 1 1 calc R U . . .
C68 C 0.2121(3) -0.0874(2) 0.82955(14) 0.0711(10) Uani 1 1 d . . . . .
H68A H 0.177380 -0.078462 0.863765 0.085 Uiso 1 1 calc R U . . .
C69 C 0.2263(3) 0.0092(2) 0.91847(13) 0.0646(9) Uani 1 1 d . . . . .
C70 C 0.3002(3) -0.0345(3) 0.93062(15) 0.0776(11) Uani 1 1 d . . . . .
H70A H 0.358179 -0.025594 0.908662 0.093 Uiso 1 1 calc R U . . .
C71 C 0.2906(3) -0.0914(3) 0.97463(17) 0.0860(12) Uani 1 1 d . . . . .
H71A H 0.342446 -0.120732 0.982215 0.103 Uiso 1 1 calc R U . . .
C72 C 0.2081(3) -0.1066(2) 1.00762(15) 0.0783(11) Uani 1 1 d D . . . .
C73 C 0.1345(3) -0.0644(3) 0.99391(15) 0.0797(11) Uani 1 1 d . . . . .
H73A H 0.076119 -0.074915 1.015030 0.096 Uiso 1 1 calc R U . . .
C74 C 0.1429(3) -0.0081(2) 0.95092(14) 0.0737(10) Uani 1 1 d . . . . .
H74A H 0.090488 0.019928 0.943004 0.088 Uiso 1 1 calc R U . . .
C75 C 0.2030(3) 0.1713(2) 0.94556(13) 0.0665(9) Uani 1 1 d . . . . .
C76 C 0.2647(3) 0.1611(3) 0.97843(16) 0.0873(13) Uani 1 1 d . . . . .
H76A H 0.325897 0.148471 0.963832 0.105 Uiso 1 1 calc R U . . .
C77 C 0.2393(4) 0.1690(3) 1.03246(17) 0.0970(14) Uani 1 1 d . . . . .
H77A H 0.283535 0.161301 1.054403 0.116 Uiso 1 1 calc R U . . .
C78 C 0.1510(4) 0.1878(3) 1.05567(15) 0.0866(13) Uani 1 1 d D . . . .
C79 C 0.0912(4) 0.1977(3) 1.02234(18) 0.0978(15) Uani 1 1 d . . . . .
H79A H 0.029810 0.210028 1.036716 0.117 Uiso 1 1 calc R U . . .
C80 C 0.1161(3) 0.1906(3) 0.96874(17) 0.0937(14) Uani 1 1 d . . . . .
H80A H 0.071918 0.199250 0.946868 0.112 Uiso 1 1 calc R U . . .
C81 C 0.2330(3) 0.3051(2) 0.86966(14) 0.0745(11) Uani 1 1 d . . . . .
C82 C 0.3016(4) 0.3408(3) 0.8866(3) 0.121(2) Uani 1 1 d . . . . .
H82A H 0.359420 0.314870 0.882154 0.145 Uiso 1 1 calc R U . . .
C83 C 0.2889(6) 0.4148(4) 0.9102(3) 0.150(3) Uani 1 1 d . . . . .
H83A H 0.338341 0.437756 0.921868 0.180 Uiso 1 1 calc R U . . .
C84 C 0.2087(5) 0.4551(3) 0.9173(2) 0.119(2) Uani 1 1 d D . . . .
C85 C 0.1393(5) 0.4173(4) 0.9027(3) 0.133(2) Uani 1 1 d . . . . .
H85A H 0.080978 0.442181 0.909193 0.160 Uiso 1 1 calc R U . . .
C86 C 0.1498(4) 0.3438(3) 0.8786(2) 0.1111(18) Uani 1 1 d . . . . .
H86A H 0.099460 0.320067 0.868289 0.133 Uiso 1 1 calc R U . . .
C87 C 0.2939(3) 0.2781(2) 0.74938(13) 0.064(2) Uani 0.67 1 d G U P J 1
C88 C 0.2776(4) 0.3595(2) 0.76031(14) 0.089(2) Uani 0.67 1 d G U P J 1
H88A H 0.241568 0.372325 0.793379 0.107 Uiso 0.67 1 calc R U P J 1
C89 C 0.3141(4) 0.42215(17) 0.72285(17) 0.091(2) Uani 0.67 1 d G U P J 1
H89A H 0.302932 0.477807 0.730319 0.109 Uiso 0.67 1 calc R U P J 1
C90 C 0.3668(4) 0.40337(17) 0.67446(15) 0.072(3) Uani 0.67 1 d DG U P J 1
C91 C 0.3831(3) 0.32194(19) 0.66353(11) 0.0552(11) Uani 0.67 1 d G U P J 1
H91A H 0.419137 0.309106 0.630457 0.066 Uiso 0.67 1 calc R U P J 1
C92 C 0.3466(3) 0.25928(15) 0.70099(13) 0.0539(11) Uani 0.67 1 d G U P J 1
C87A C 0.3249(5) 0.2798(5) 0.7561(3) 0.031(2) Uani 0.33 1 d G U P J 2
C88A C 0.2654(4) 0.3359(6) 0.7371(3) 0.074(4) Uani 0.33 1 d G U P J 2
H88B H 0.202730 0.334109 0.752337 0.089 Uiso 0.33 1 calc R U P J 2
C89A C 0.2977(6) 0.3946(5) 0.6957(4) 0.090(4) Uani 0.33 1 d G U P J 2
H89B H 0.257106 0.432870 0.682761 0.108 Uiso 0.33 1 calc R U P J 2
C90A C 0.3895(6) 0.3972(4) 0.6734(3) 0.059(4) Uani 0.33 1 d DG U P J 2
C91A C 0.4489(4) 0.3411(5) 0.6924(3) 0.077(3) Uani 0.33 1 d G U P J 2
H91B H 0.511614 0.342874 0.677148 0.092 Uiso 0.33 1 calc R U P J 2
C92A C 0.4166(5) 0.2824(4) 0.7337(3) 0.074(3) Uani 0.33 1 d G U P J 2
H92A H 0.457240 0.244111 0.746724 0.088 Uiso 0.33 1 calc R U P J 2
C93 C 0.0395(3) 0.0713(3) 0.7238(2) 0.1126(19) Uani 1 1 d D U . . .
C94 C 0.1132(7) 0.0099(6) 0.7030(6) 0.110(4) Uani 0.67 1 d D U P D 1
H94A H 0.114998 0.005045 0.664948 0.165 Uiso 0.67 1 calc R U P D 1
H94B H 0.171961 0.029011 0.708085 0.165 Uiso 0.67 1 calc R U P D 1
H94C H 0.100095 -0.043783 0.722744 0.165 Uiso 0.67 1 calc R U P D 1
C94A C 0.0913(13) -0.0057(8) 0.7048(11) 0.111(9) Uani 0.33 1 d D U P D 2
H94D H 0.156448 0.003644 0.700271 0.166 Uiso 0.33 1 calc R U P D 2
H94E H 0.073888 -0.052073 0.731289 0.166 Uiso 0.33 1 calc R U P D 2
H94F H 0.076694 -0.017916 0.670566 0.166 Uiso 0.33 1 calc R U P D 2
C95 C 0.0366(9) 0.0790(8) 0.7836(3) 0.111(4) Uani 0.67 1 d D U P D 1
H95A H -0.010771 0.118369 0.796847 0.167 Uiso 0.67 1 calc R U P D 1
H95B H 0.023412 0.025324 0.803301 0.167 Uiso 0.67 1 calc R U P D 1
H95C H 0.095278 0.098118 0.788642 0.167 Uiso 0.67 1 calc R U P D 1
C95A C 0.0625(17) 0.0866(18) 0.7785(5) 0.138(13) Uani 0.33 1 d D U P D 2
H95D H 0.030214 0.135675 0.791793 0.206 Uiso 0.33 1 calc R U P D 2
H95E H 0.044093 0.039129 0.803940 0.206 Uiso 0.33 1 calc R U P D 2
H95F H 0.127847 0.094624 0.774373 0.206 Uiso 0.33 1 calc R U P D 2
C96 C -0.0508(6) 0.0395(7) 0.7130(5) 0.116(4) Uani 0.67 1 d D U P D 1
H96A H -0.099961 0.077541 0.725909 0.173 Uiso 0.67 1 calc R U P D 1
H96B H -0.046134 0.035837 0.674578 0.173 Uiso 0.67 1 calc R U P D 1
H96C H -0.063565 -0.014867 0.731780 0.173 Uiso 0.67 1 calc R U P D 1
C96A C -0.0639(6) 0.0654(14) 0.7326(9) 0.109(8) Uani 0.33 1 d D U P D 2
H96D H -0.091205 0.117245 0.744736 0.164 Uiso 0.33 1 calc R U P D 2
H96E H -0.081889 0.054770 0.699028 0.164 Uiso 0.33 1 calc R U P D 2
H96F H -0.084696 0.020613 0.759751 0.164 Uiso 0.33 1 calc R U P D 2
C97 C -0.1290(4) 0.4664(3) 0.81137(17) 0.1054(17) Uani 1 1 d D U . . .
C98 C -0.0675(10) 0.4450(12) 0.8514(5) 0.163(7) Uani 0.5 1 d D U P A 1
H98A H -0.035909 0.393111 0.843478 0.245 Uiso 0.5 1 calc R U P A 1
H98B H -0.023081 0.488681 0.848926 0.245 Uiso 0.5 1 calc R U P A 1
H98C H -0.103950 0.439506 0.887606 0.245 Uiso 0.5 1 calc R U P A 1
C98A C -0.0935(10) 0.3952(7) 0.8427(4) 0.118(5) Uani 0.5 1 d D U P A 2
H98D H -0.028262 0.401358 0.840294 0.177 Uiso 0.5 1 calc R U P A 2
H98E H -0.124154 0.394022 0.880136 0.177 Uiso 0.5 1 calc R U P A 2
H98F H -0.105052 0.343956 0.827935 0.177 Uiso 0.5 1 calc R U P A 2
C99 C -0.2019(10) 0.3981(8) 0.8192(4) 0.152(6) Uani 0.5 1 d D U P A 1
H99A H -0.172172 0.344962 0.812760 0.228 Uiso 0.5 1 calc R U P A 1
H99B H -0.236664 0.396071 0.855865 0.228 Uiso 0.5 1 calc R U P A 1
H99C H -0.242822 0.410350 0.794042 0.228 Uiso 0.5 1 calc R U P A 1
C99A C -0.2307(6) 0.4621(15) 0.8128(7) 0.204(9) Uani 0.5 1 d D U P A 2
H99D H -0.249788 0.509872 0.791798 0.306 Uiso 0.5 1 calc R U P A 2
H99E H -0.244191 0.411791 0.797616 0.306 Uiso 0.5 1 calc R U P A 2
H99F H -0.263293 0.461857 0.849817 0.306 Uiso 0.5 1 calc R U P A 2
C100 C -0.1790(8) 0.5457(6) 0.8219(4) 0.108(4) Uani 0.5 1 d D U P A 1
H10D H -0.217856 0.557616 0.795474 0.162 Uiso 0.5 1 calc R U P A 1
H10E H -0.216386 0.540969 0.857805 0.162 Uiso 0.5 1 calc R U P A 1
H10F H -0.135517 0.590144 0.819126 0.162 Uiso 0.5 1 calc R U P A 1
C101 C -0.0507(3) 0.8434(3) 0.5768(2) 0.1041(16) Uani 1 1 d D U . . .
C102 C -0.1477(6) 0.8470(6) 0.5701(6) 0.130(2) Uani 0.5 1 d D U P B 1
H10G H -0.179753 0.798780 0.589338 0.195 Uiso 0.5 1 calc R U P B 1
H10H H -0.176527 0.896895 0.584476 0.195 Uiso 0.5 1 calc R U P B 1
H10I H -0.150152 0.847798 0.532062 0.195 Uiso 0.5 1 calc R U P B 1
C103 C -0.0683(9) 0.8583(6) 0.6400(3) 0.130(2) Uani 0.5 1 d D U P B 1
H10J H -0.111296 0.817587 0.659956 0.195 Uiso 0.5 1 calc R U P B 1
H10K H -0.011021 0.852682 0.652792 0.195 Uiso 0.5 1 calc R U P B 1
H10L H -0.093233 0.913530 0.645236 0.195 Uiso 0.5 1 calc R U P B 1
C104 C 0.0148(7) 0.9085(6) 0.5520(5) 0.130(2) Uani 0.5 1 d D U P B 1
H10M H 0.074118 0.895095 0.560953 0.195 Uiso 0.5 1 calc R U P B 1
H10N H 0.019865 0.912141 0.513122 0.195 Uiso 0.5 1 calc R U P B 1
H10O H -0.006510 0.961238 0.565536 0.195 Uiso 0.5 1 calc R U P B 1
C105 C 0.2632(3) 0.8035(2) 0.36609(14) 0.0724(10) Uani 1 1 d D U . . .
C106 C 0.2477(16) 0.7823(12) 0.3110(5) 0.080(6) Uani 0.5 1 d D U P C 1
H10P H 0.185194 0.764228 0.314131 0.121 Uiso 0.5 1 calc R U P C 1
H10Q H 0.258707 0.830890 0.285658 0.121 Uiso 0.5 1 calc R U P C 1
H10R H 0.289396 0.738124 0.298223 0.121 Uiso 0.5 1 calc R U P C 1
C107 C 0.3611(6) 0.8316(12) 0.3608(8) 0.078(5) Uani 0.5 1 d D U P C 1
H10S H 0.371381 0.845245 0.395678 0.117 Uiso 0.5 1 calc R U P C 1
H10T H 0.402545 0.787395 0.347899 0.117 Uiso 0.5 1 calc R U P C 1
H10U H 0.371856 0.880161 0.335334 0.117 Uiso 0.5 1 calc R U P C 1
C108 C 0.1986(13) 0.8736(8) 0.3869(8) 0.089(6) Uani 0.5 1 d D U P C 1
H10V H 0.135810 0.856180 0.390422 0.134 Uiso 0.5 1 calc R U P C 1
H10W H 0.209520 0.886650 0.421790 0.134 Uiso 0.5 1 calc R U P C 1
H10X H 0.209685 0.922320 0.361625 0.134 Uiso 0.5 1 calc R U P C 1
C109 C 0.3558(3) 0.3196(2) 0.29123(15) 0.0862(13) Uani 1 1 d D U . . .
C110 C 0.2806(7) 0.2841(7) 0.2701(5) 0.113(3) Uani 0.5 1 d D U P E 1
H11F H 0.304505 0.264030 0.235087 0.169 Uiso 0.5 1 calc R U P E 1
H11G H 0.253525 0.238468 0.294844 0.169 Uiso 0.5 1 calc R U P E 1
H11H H 0.234524 0.326438 0.266606 0.169 Uiso 0.5 1 calc R U P E 1
C111 C 0.3965(10) 0.3924(7) 0.2515(5) 0.113(3) Uani 0.5 1 d D U P E 1
H11I H 0.446087 0.416675 0.264667 0.169 Uiso 0.5 1 calc R U P E 1
H11J H 0.419653 0.372454 0.216376 0.169 Uiso 0.5 1 calc R U P E 1
H11K H 0.349450 0.434047 0.248521 0.169 Uiso 0.5 1 calc R U P E 1
C112 C 0.4360(7) 0.2586(7) 0.2911(4) 0.113(3) Uani 0.5 1 d D U P E 1
H11L H 0.483972 0.283912 0.305110 0.169 Uiso 0.5 1 calc R U P E 1
H11M H 0.415289 0.208696 0.313522 0.169 Uiso 0.5 1 calc R U P E 1
H11N H 0.459613 0.244669 0.254443 0.169 Uiso 0.5 1 calc R U P E 1
C113 C 0.7001(3) 0.0745(3) 0.45046(18) 0.0934(14) Uani 1 1 d . . . . .
H11O H 0.651855 0.067371 0.429901 0.112 Uiso 1 1 calc R U . . .
H11P H 0.749079 0.106936 0.427041 0.112 Uiso 1 1 calc R U . . .
C114 C 0.7345(3) -0.0032(3) 0.46535(18) 0.0869(12) Uani 1 1 d . . . . .
H11Q H 0.798306 0.002575 0.468996 0.104 Uiso 1 1 calc R U . . .
H11R H 0.733484 -0.040151 0.436746 0.104 Uiso 1 1 calc R U . . .
C115 C 0.6817(2) -0.0408(2) 0.51653(16) 0.0716(10) Uani 1 1 d . . . . .
H11S H 0.689019 -0.101243 0.518155 0.086 Uiso 1 1 calc R U . . .
H11T H 0.703816 -0.020572 0.547063 0.086 Uiso 1 1 calc R U . . .
C116 C 0.2394(3) -0.2591(2) 0.73519(16) 0.0936(15) Uani 1 1 d D U . . .
C117 C 0.2759(9) -0.2589(7) 0.6759(3) 0.065(3) Uani 0.5 1 d D U P F 1
H11U H 0.339616 -0.242664 0.668302 0.098 Uiso 0.5 1 calc R U P F 1
H11V H 0.270803 -0.313969 0.664411 0.098 Uiso 0.5 1 calc R U P F 1
H11W H 0.241005 -0.219852 0.656555 0.098 Uiso 0.5 1 calc R U P F 1
C118 C 0.2958(9) -0.3243(7) 0.7642(5) 0.128(6) Uani 0.5 1 d D U P F 1
H11X H 0.273675 -0.325997 0.802826 0.191 Uiso 0.5 1 calc R U P F 1
H11Y H 0.288947 -0.378490 0.751741 0.191 Uiso 0.5 1 calc R U P F 1
H11Z H 0.359762 -0.309057 0.755940 0.191 Uiso 0.5 1 calc R U P F 1
C119 C 0.1408(7) -0.2839(11) 0.7486(8) 0.157(8) Uani 0.5 1 d D U P F 1
H12E H 0.118775 -0.283597 0.787211 0.236 Uiso 0.5 1 calc R U P F 1
H12F H 0.104998 -0.245069 0.729739 0.236 Uiso 0.5 1 calc R U P F 1
H12G H 0.134796 -0.339186 0.737595 0.236 Uiso 0.5 1 calc R U P F 1
C120 C 0.1999(4) -0.1671(3) 1.05715(18) 0.0995(15) Uani 1 1 d D U . . .
C121 C 0.1345(11) -0.2350(8) 1.0482(6) 0.181(4) Uani 0.5 1 d D U P G 1
H12H H 0.159694 -0.260237 1.015014 0.271 Uiso 0.5 1 calc R U P G 1
H12I H 0.127440 -0.276981 1.078252 0.271 Uiso 0.5 1 calc R U P G 1
H12J H 0.075398 -0.210384 1.045542 0.271 Uiso 0.5 1 calc R U P G 1
C122 C 0.2887(8) -0.2143(10) 1.0608(7) 0.181(4) Uani 0.5 1 d D U P G 1
H12K H 0.310926 -0.239671 1.027341 0.271 Uiso 0.5 1 calc R U P G 1
H12L H 0.334177 -0.176228 1.067034 0.271 Uiso 0.5 1 calc R U P G 1
H12M H 0.277527 -0.257069 1.090450 0.271 Uiso 0.5 1 calc R U P G 1
C123 C 0.1633(14) -0.1271(9) 1.1076(4) 0.181(4) Uani 0.5 1 d D U P G 1
H12N H 0.159280 -0.168004 1.138252 0.271 Uiso 0.5 1 calc R U P G 1
H12O H 0.203803 -0.082967 1.111573 0.271 Uiso 0.5 1 calc R U P G 1
H12P H 0.103015 -0.104372 1.106109 0.271 Uiso 0.5 1 calc R U P G 1
C124 C 0.1183(4) 0.1956(4) 1.1161(2) 0.1357(16) Uani 1 1 d D U . . .
C125 C 0.1031(10) 0.1098(5) 1.1429(4) 0.1357(16) Uani 0.5 1 d D U P H 1
H12Q H 0.159060 0.077556 1.134897 0.204 Uiso 0.5 1 calc R U P H 1
H12R H 0.085542 0.112641 1.181656 0.204 Uiso 0.5 1 calc R U P H 1
H12S H 0.054852 0.083612 1.129679 0.204 Uiso 0.5 1 calc R U P H 1
C126 C 0.1922(8) 0.2418(8) 1.1363(4) 0.1357(16) Uani 0.5 1 d D U P H 1
H12T H 0.199721 0.296863 1.117839 0.204 Uiso 0.5 1 calc R U P H 1
H12U H 0.174069 0.246228 1.174834 0.204 Uiso 0.5 1 calc R U P H 1
H12V H 0.249659 0.211513 1.128982 0.204 Uiso 0.5 1 calc R U P H 1
C127 C 0.0323(7) 0.2496(7) 1.1272(5) 0.1357(16) Uani 0.5 1 d D U P H 1
H12W H 0.044890 0.304444 1.109205 0.204 Uiso 0.5 1 calc R U P H 1
H12X H -0.016606 0.224746 1.113827 0.204 Uiso 0.5 1 calc R U P H 1
H12Y H 0.014084 0.253775 1.165804 0.204 Uiso 0.5 1 calc R U P H 1
C128 C 0.1987(5) 0.5372(4) 0.9444(2) 0.1535(19) Uani 1 1 d D U . . .
C129 C 0.1507(11) 0.5196(8) 1.0015(4) 0.1535(19) Uani 0.5 1 d D U P I 1
H12Z H 0.185922 0.479358 1.019832 0.230 Uiso 0.5 1 calc R U P I 1
H13A H 0.144589 0.570427 1.019710 0.230 Uiso 0.5 1 calc R U P I 1
H13B H 0.090585 0.497530 1.002155 0.230 Uiso 0.5 1 calc R U P I 1
C130 C 0.2921(7) 0.5785(8) 0.9393(6) 0.1535(19) Uani 0.5 1 d D U P I 1
H13C H 0.319764 0.588375 0.901434 0.230 Uiso 0.5 1 calc R U P I 1
H13D H 0.283875 0.630824 0.955763 0.230 Uiso 0.5 1 calc R U P I 1
H13E H 0.331494 0.542351 0.957394 0.230 Uiso 0.5 1 calc R U P I 1
C131 C 0.1466(10) 0.5997(7) 0.9140(5) 0.1535(19) Uani 0.5 1 d D U P I 1
H13F H 0.179501 0.609700 0.877200 0.230 Uiso 0.5 1 calc R U P I 1
H13G H 0.086379 0.578314 0.913929 0.230 Uiso 0.5 1 calc R U P I 1
H13H H 0.140383 0.651211 0.931484 0.230 Uiso 0.5 1 calc R U P I 1
C132 C 0.4155(3) 0.4692(2) 0.63013(17) 0.0838(12) Uani 1 1 d D U . . .
C133 C 0.4479(8) 0.4257(7) 0.5783(3) 0.124(5) Uani 0.67 1 d D U P J 1
H13I H 0.493091 0.383596 0.584302 0.186 Uiso 0.67 1 calc R U P J 1
H13J H 0.396270 0.399946 0.568202 0.186 Uiso 0.67 1 calc R U P J 1
H13K H 0.475024 0.466025 0.549494 0.186 Uiso 0.67 1 calc R U P J 1
C134 C 0.3458(8) 0.5336(7) 0.6182(6) 0.123(6) Uani 0.67 1 d D U P J 1
H13L H 0.292728 0.506335 0.610941 0.185 Uiso 0.67 1 calc R U P J 1
H13M H 0.327584 0.565998 0.649084 0.185 Uiso 0.67 1 calc R U P J 1
H13N H 0.372315 0.569774 0.586940 0.185 Uiso 0.67 1 calc R U P J 1
C135 C 0.5011(7) 0.5057(8) 0.6420(6) 0.172(6) Uani 0.67 1 d D U P J 1
H13O H 0.543033 0.461371 0.649346 0.259 Uiso 0.67 1 calc R U P J 1
H13P H 0.530017 0.541511 0.611136 0.259 Uiso 0.67 1 calc R U P J 1
H13Q H 0.485287 0.537735 0.673279 0.259 Uiso 0.67 1 calc R U P J 1
O1 O 0.66209(17) 0.12106(15) 0.49878(10) 0.0721(7) Uani 1 1 d . . . . .
O2 O 0.58800(14) -0.01892(13) 0.51931(8) 0.0559(5) Uani 1 1 d . . . . .


_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
C00B C97 1.549(8) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C1 C2 1.410(4) . ?
C1 C6 1.421(4) . ?
C1 C7 1.492(4) . ?
C1 C7A 1.543(5) . ?
C2 C3 1.406(4) . ?
C2 C13 1.493(4) . ?
C02B C101 1.605(8) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C3 C4 1.397(5) . ?
C3 C19 1.505(4) . ?
C03B C101 1.502(8) . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C4 C5 1.416(4) . ?
C4 C25 1.501(4) . ?
C04B C101 1.508(8) . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C5 C6 1.424(4) . ?
C5 C31 1.468(5) . ?
C6 C37 1.476(4) . ?
C06B C105 1.543(8) . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C06B H06C 0.9800 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 C93 1.611(5) . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C93 1.570(6) . ?
C11A C12A 1.3900 . ?
C11A H11B 0.9500 . ?
C12A C46 1.697(6) . ?
C07B C105 1.543(8) . ?
C07B H07A 0.9800 . ?
C07B H07B 0.9800 . ?
C07B H07C 0.9800 . ?
C08B C105 1.530(8) . ?
C08B H08A 0.9800 . ?
C08B H08B 0.9800 . ?
C08B H08C 0.9800 . ?
C10B C109 1.586(8) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11B C109 1.501(8) . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C12B C109 1.509(7) . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13 C14 1.347(6) . ?
C13 C18 1.359(6) . ?
C14 C15 1.388(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.317(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(7) . ?
C16 C97 1.534(6) . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9500 . ?
C17B C116 1.521(8) . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18 H18A 0.9500 . ?
C18B C116 1.500(8) . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19 C24 1.369(5) . ?
C19 C20 1.384(5) . ?
C19B C116 1.567(8) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20 C21 1.381(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21A 0.9500 . ?
C21B C120 1.527(8) . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22 C23 1.374(5) . ?
C22 C101 1.529(5) . ?
C22B C120 1.524(8) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23 C24 1.380(5) . ?
C23 H23A 0.9500 . ?
C23B C120 1.564(8) . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(5) . ?
C25 C30 1.390(5) . ?
C25B C124 1.544(8) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26 C27 1.387(5) . ?
C26 H26A 0.9500 . ?
C26B C124 1.504(8) . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27 C28 1.384(5) . ?
C27 H27A 0.9500 . ?
C27B C124 1.563(8) . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28 C29 1.386(5) . ?
C28 C105 1.542(4) . ?
C29 C30 1.384(5) . ?
C29 H29A 0.9500 . ?
C29B C128 1.521(8) . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30 H30A 0.9500 . ?
C30B C128 1.552(8) . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C31 C36 1.406(4) . ?
C31 C32 1.406(5) . ?
C31B C128 1.520(8) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32 C33 1.365(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 H33A 0.9500 . ?
C33B C132 1.489(8) . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34 C35 1.371(5) . ?
C34 C109 1.542(5) . ?
C34B C132 1.545(8) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C35 C36 1.418(4) . ?
C35 H35A 0.9500 . ?
C35B C132 1.566(8) . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C36 C38 1.462(4) . ?
C37 C38 1.392(4) . ?
C37 C46 1.424(5) . ?
C38 C39 1.428(5) . ?
C39 C44 1.417(4) . ?
C39 C40 1.422(5) . ?
C40 C41 1.351(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.411(4) . ?
C41 H41A 0.9500 . ?
C42 O1 1.376(4) . ?
C42 C43 1.383(4) . ?
C43 C44 1.426(5) . ?
C43 C49 1.476(4) . ?
C44 C45 1.421(4) . ?
C45 C46 1.382(5) . ?
C45 C47 1.464(5) . ?
C47 C56 1.402(5) . ?
C47 C48 1.428(4) . ?
C48 C53 1.416(4) . ?
C48 C49 1.427(4) . ?
C49 C50 1.390(4) . ?
C50 O2 1.363(4) . ?
C50 C51 1.401(4) . ?
C51 C52 1.362(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.409(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.436(4) . ?
C54 C55 1.400(4) . ?
C54 C64 1.450(4) . ?
C55 C56 1.410(4) . ?
C55 C57 1.460(4) . ?
C56 C92 1.538(4) . ?
C57 C58 1.414(4) . ?
C57 C62 1.424(5) . ?
C58 C59 1.419(4) . ?
C58 C63 1.471(5) . ?
C59 C60 1.391(5) . ?
C59 C69 1.495(5) . ?
C60 C61 1.400(5) . ?
C60 C75 1.502(5) . ?
C61 C62 1.408(5) . ?
C61 C81 1.497(5) . ?
C62 C87 1.545(4) . ?
C62 C87A 1.550(7) . ?
C63 C64 1.401(5) . ?
C63 C68 1.418(5) . ?
C64 C65 1.417(5) . ?
C65 C66 1.380(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.393(5) . ?
C66 C116 1.542(5) . ?
C67 C68 1.368(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.381(6) . ?
C69 C74 1.387(5) . ?
C70 C71 1.387(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.377(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.379(6) . ?
C72 C120 1.529(6) . ?
C73 C74 1.364(5) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C76 1.367(6) . ?
C75 C80 1.370(6) . ?
C76 C77 1.378(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.387(7) . ?
C77 H77A 0.9500 . ?
C78 C79 1.353(7) . ?
C78 C124 1.544(6) . ?
C79 C80 1.365(6) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.357(7) . ?
C81 C86 1.378(7) . ?
C82 C83 1.390(7) . ?
C82 H82A 0.9500 . ?
C83 C84 1.350(9) . ?
C83 H83A 0.9500 . ?
C84 C85 1.354(9) . ?
C84 C128 1.554(7) . ?
C85 C86 1.389(7) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C88 H88A 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89A 0.9500 . ?
C90 C91 1.3900 . ?
C90 C132 1.581(5) . ?
C91 C92 1.3900 . ?
C91 H91A 0.9500 . ?
C87A C88A 1.3900 . ?
C87A C92A 1.3900 . ?
C88A C89A 1.3900 . ?
C88A H88B 0.9500 . ?
C89A C90A 1.3900 . ?
C89A H89B 0.9500 . ?
C90A C91A 1.3900 . ?
C90A C132 1.552(6) . ?
C91A C92A 1.3900 . ?
C91A H91B 0.9500 . ?
C92A H92A 0.9500 . ?
C93 C94 1.527(8) . ?
C93 C94A 1.529(9) . ?
C93 C96A 1.534(9) . ?
C93 C95 1.537(8) . ?
C93 C95A 1.546(9) . ?
C93 C96 1.549(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97 C100 1.501(7) . ?
C97 C98A 1.504(7) . ?
C97 C98 1.523(8) . ?
C97 C99A 1.528(8) . ?
C97 C99 1.560(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C104 1.486(8) . ?
C101 C102 1.503(8) . ?
C101 C103 1.625(8) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 C107 1.531(8) . ?
C105 C106 1.541(8) . ?
C105 C108 1.546(8) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 C110 1.494(8) . ?
C109 C112 1.547(8) . ?
C109 C111 1.556(8) . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C113 C114 1.412(6) . ?
C113 O1 1.516(5) . ?
C113 H11O 0.9900 . ?
C113 H11P 0.9900 . ?
C114 C115 1.489(6) . ?
C114 H11Q 0.9900 . ?
C114 H11R 0.9900 . ?
C115 O2 1.437(4) . ?
C115 H11S 0.9900 . ?
C115 H11T 0.9900 . ?
C116 C117 1.511(7) . ?
C116 C119 1.516(8) . ?
C116 C118 1.573(8) . ?
C117 H11U 0.9800 . ?
C117 H11V 0.9800 . ?
C117 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C118 H11Y 0.9800 . ?
C118 H11Z 0.9800 . ?
C119 H12E 0.9800 . ?
C119 H12F 0.9800 . ?
C119 H12G 0.9800 . ?
C120 C123 1.500(8) . ?
C120 C122 1.543(8) . ?
C120 C121 1.562(8) . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C122 H12M 0.9800 . ?
C123 H12N 0.9800 . ?
C123 H12O 0.9800 . ?
C123 H12P 0.9800 . ?
C124 C125 1.513(8) . ?
C124 C127 1.543(8) . ?
C124 C126 1.552(8) . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C125 H12S 0.9800 . ?
C126 H12T 0.9800 . ?
C126 H12U 0.9800 . ?
C126 H12V 0.9800 . ?
C127 H12W 0.9800 . ?
C127 H12X 0.9800 . ?
C127 H12Y 0.9800 . ?
C128 C129 1.508(8) . ?
C128 C131 1.526(8) . ?
C128 C130 1.553(8) . ?
C129 H12Z 0.9800 . ?
C129 H13A 0.9800 . ?
C129 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C132 C134 1.522(8) . ?
C132 C135 1.527(7) . ?
C132 C133 1.549(8) . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 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
C97 C00B H00A 109.5 . . ?
C97 C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C97 C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 118.4(3) . . ?
C6 C1 C7 121.8(3) . . ?
C2 C1 C7A 125.8(3) . . ?
C6 C1 C7A 114.5(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C13 119.3(3) . . ?
C1 C2 C13 120.7(3) . . ?
C101 C02B H02A 109.5 . . ?
C101 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C101 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 C19 118.9(3) . . ?
C2 C3 C19 120.3(3) . . ?
C101 C03B H03A 109.5 . . ?
C101 C03B H03B 109.5 . . ?
H03A C03B H03B 109.5 . . ?
C101 C03B H03C 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C25 118.1(3) . . ?
C5 C4 C25 121.6(3) . . ?
C101 C04B H04A 109.5 . . ?
C101 C04B H04B 109.5 . . ?
H04A C04B H04B 109.5 . . ?
C101 C04B H04C 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C31 123.5(3) . . ?
C6 C5 C31 117.1(3) . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 C37 122.2(3) . . ?
C5 C6 C37 117.9(3) . . ?
C105 C06B H06A 109.5 . . ?
C105 C06B H06B 109.5 . . ?
H06A C06B H06B 109.5 . . ?
C105 C06B H06C 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C1 122.8(2) . . ?
C12 C7 C1 117.2(2) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C93 111.7(3) . . ?
C9 C10 C93 127.5(3) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C1 119.9(4) . . ?
C12A C7A C1 119.7(4) . . ?
C7A C8A C9A 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9AA 120.0 . . ?
C8A C9A H9AA 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A C93 132.0(4) . . ?
C9A C10A C93 107.3(4) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A C46 121.8(3) . . ?
C7A C12A C46 117.1(3) . . ?
C105 C07B H07A 109.5 . . ?
C105 C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C105 C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
C105 C08B H08A 109.5 . . ?
C105 C08B H08B 109.5 . . ?
H08A C08B H08B 109.5 . . ?
C105 C08B H08C 109.5 . . ?
H08A C08B H08C 109.5 . . ?
H08B C08B H08C 109.5 . . ?
C109 C10B H10A 109.5 . . ?
C109 C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C109 C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C109 C11B H11C 109.5 . . ?
C109 C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C109 C11B H11E 109.5 . . ?
H11C C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C109 C12B H12B 109.5 . . ?
C109 C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C109 C12B H12D 109.5 . . ?
H12B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C14 C13 C18 115.2(4) . . ?
C14 C13 C2 122.4(4) . . ?
C18 C13 C2 122.3(3) . . ?
C13 C14 C15 122.1(5) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C16 C15 C14 123.2(5) . . ?
C16 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C16 C17 115.8(4) . . ?
C15 C16 C97 122.6(5) . . ?
C17 C16 C97 121.4(5) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C116 C17B H17B 109.5 . . ?
C116 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C116 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C13 C18 C17 122.8(5) . . ?
C13 C18 H18A 118.6 . . ?
C17 C18 H18A 118.6 . . ?
C116 C18B H18B 109.5 . . ?
C116 C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C116 C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C24 C19 C20 117.2(3) . . ?
C24 C19 C3 120.7(3) . . ?
C20 C19 C3 121.9(3) . . ?
C116 C19B H19A 109.5 . . ?
C116 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C116 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C120 C21B H21B 109.5 . . ?
C120 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C120 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C101 121.1(4) . . ?
C21 C22 C101 121.8(3) . . ?
C120 C22B H22A 109.5 . . ?
C120 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C120 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C120 C23B H23B 109.5 . . ?
C120 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C120 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C19 C24 C23 122.0(3) . . ?
C19 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C26 C25 C30 117.9(3) . . ?
C26 C25 C4 120.1(3) . . ?
C30 C25 C4 121.9(3) . . ?
C124 C25B H25A 109.5 . . ?
C124 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C124 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C124 C26B H26B 109.5 . . ?
C124 C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C124 C26B H26D 109.5 . . ?
H26B C26B H26D 109.5 . . ?
H26C C26B H26D 109.5 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C124 C27B H27B 109.5 . . ?
C124 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C124 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C27 C28 C29 117.4(3) . . ?
C27 C28 C105 123.6(3) . . ?
C29 C28 C105 119.1(3) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29A 119.1 . . ?
C28 C29 H29A 119.1 . . ?
C128 C29B H29B 109.5 . . ?
C128 C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C128 C29B H29D 109.5 . . ?
H29B C29B H29D 109.5 . . ?
H29C C29B H29D 109.5 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30A 119.8 . . ?
C25 C30 H30A 119.8 . . ?
C128 C30B H30B 109.5 . . ?
C128 C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C128 C30B H30D 109.5 . . ?
H30B C30B H30D 109.5 . . ?
H30C C30B H30D 109.5 . . ?
C36 C31 C32 116.8(3) . . ?
C36 C31 C5 119.1(3) . . ?
C32 C31 C5 123.4(3) . . ?
C128 C31B H31A 109.5 . . ?
C128 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C128 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C132 C33B H33B 109.5 . . ?
C132 C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C132 C33B H33D 109.5 . . ?
H33B C33B H33D 109.5 . . ?
H33C C33B H33D 109.5 . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C109 122.6(3) . . ?
C33 C34 C109 120.0(3) . . ?
C132 C34B H34A 109.5 . . ?
C132 C34B H34B 109.5 . . ?
H34A C34B H34B 109.5 . . ?
C132 C34B H34C 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35A 118.7 . . ?
C36 C35 H35A 118.8 . . ?
C132 C35B H35B 109.5 . . ?
C132 C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C132 C35B H35D 109.5 . . ?
H35B C35B H35D 109.5 . . ?
H35C C35B H35D 109.5 . . ?
C31 C36 C35 119.4(3) . . ?
C31 C36 C38 119.3(3) . . ?
C35 C36 C38 121.0(3) . . ?
C38 C37 C46 118.6(3) . . ?
C38 C37 C6 119.8(3) . . ?
C46 C37 C6 120.7(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 C36 117.5(3) . . ?
C39 C38 C36 122.6(3) . . ?
C44 C39 C40 116.4(3) . . ?
C44 C39 C38 119.9(3) . . ?
C40 C39 C38 123.2(3) . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C42 121.6(3) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
O1 C42 C43 121.1(3) . . ?
O1 C42 C41 118.8(3) . . ?
C43 C42 C41 120.0(3) . . ?
C42 C43 C44 117.4(3) . . ?
C42 C43 C49 125.3(3) . . ?
C44 C43 C49 117.3(3) . . ?
C39 C44 C45 118.9(3) . . ?
C39 C44 C43 121.4(3) . . ?
C45 C44 C43 119.7(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 C47 122.2(3) . . ?
C44 C45 C47 118.2(3) . . ?
C45 C46 C37 122.1(3) . . ?
C45 C46 C12A 126.1(3) . . ?
C37 C46 C12A 105.4(4) . . ?
C56 C47 C48 116.9(3) . . ?
C56 C47 C45 125.9(3) . . ?
C48 C47 C45 117.2(3) . . ?
C53 C48 C49 122.0(3) . . ?
C53 C48 C47 118.6(3) . . ?
C49 C48 C47 119.4(3) . . ?
C50 C49 C48 117.2(3) . . ?
C50 C49 C43 124.8(3) . . ?
C48 C49 C43 118.0(3) . . ?
O2 C50 C49 119.9(3) . . ?
O2 C50 C51 119.5(3) . . ?
C49 C50 C51 120.6(3) . . ?
C52 C51 C50 121.3(3) . . ?
C52 C51 H51A 119.3 . . ?
C50 C51 H51A 119.3 . . ?
C51 C52 C53 120.9(3) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C52 C53 C48 117.3(3) . . ?
C52 C53 C54 123.7(3) . . ?
C48 C53 C54 118.9(3) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 C64 118.4(3) . . ?
C53 C54 C64 122.9(3) . . ?
C54 C55 C56 118.7(3) . . ?
C54 C55 C57 119.9(3) . . ?
C56 C55 C57 121.4(3) . . ?
C47 C56 C55 120.4(3) . . ?
C47 C56 C92 122.4(3) . . ?
C55 C56 C92 115.7(3) . . ?
C58 C57 C62 120.8(3) . . ?
C58 C57 C55 118.7(3) . . ?
C62 C57 C55 120.4(3) . . ?
C57 C58 C59 119.1(3) . . ?
C57 C58 C63 118.3(3) . . ?
C59 C58 C63 122.5(3) . . ?
C60 C59 C58 119.6(3) . . ?
C60 C59 C69 117.1(3) . . ?
C58 C59 C69 123.2(3) . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 C75 118.7(3) . . ?
C61 C60 C75 120.2(3) . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 C81 115.0(3) . . ?
C62 C61 C81 124.1(3) . . ?
C61 C62 C57 118.3(3) . . ?
C61 C62 C87 123.3(3) . . ?
C57 C62 C87 118.1(3) . . ?
C61 C62 C87A 119.5(4) . . ?
C57 C62 C87A 120.2(4) . . ?
C64 C63 C68 117.0(3) . . ?
C64 C63 C58 119.7(3) . . ?
C68 C63 C58 122.8(3) . . ?
C63 C64 C65 119.5(3) . . ?
C63 C64 C54 119.3(3) . . ?
C65 C64 C54 120.0(3) . . ?
C66 C65 C64 122.7(3) . . ?
C66 C65 H65A 118.7 . . ?
C64 C65 H65A 118.7 . . ?
C65 C66 C67 117.0(3) . . ?
C65 C66 C116 122.5(3) . . ?
C67 C66 C116 120.4(3) . . ?
C68 C67 C66 121.9(3) . . ?
C68 C67 H67A 119.1 . . ?
C66 C67 H67A 119.1 . . ?
C67 C68 C63 121.9(3) . . ?
C67 C68 H68A 119.1 . . ?
C63 C68 H68A 119.1 . . ?
C70 C69 C74 117.3(3) . . ?
C70 C69 C59 119.7(3) . . ?
C74 C69 C59 123.0(3) . . ?
C69 C70 C71 120.5(4) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C72 C71 C70 121.9(4) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 116.8(4) . . ?
C71 C72 C120 120.9(4) . . ?
C73 C72 C120 122.3(4) . . ?
C74 C73 C72 121.9(4) . . ?
C74 C73 H73A 119.0 . . ?
C72 C73 H73A 119.0 . . ?
C73 C74 C69 121.5(4) . . ?
C73 C74 H74A 119.3 . . ?
C69 C74 H74A 119.3 . . ?
C76 C75 C80 116.9(4) . . ?
C76 C75 C60 120.8(4) . . ?
C80 C75 C60 122.2(4) . . ?
C75 C76 C77 120.9(4) . . ?
C75 C76 H76A 119.6 . . ?
C77 C76 H76A 119.6 . . ?
C76 C77 C78 121.8(4) . . ?
C76 C77 H77A 119.1 . . ?
C78 C77 H77A 119.1 . . ?
C79 C78 C77 116.3(4) . . ?
C79 C78 C124 119.7(5) . . ?
C77 C78 C124 124.0(5) . . ?
C78 C79 C80 122.2(5) . . ?
C78 C79 H79A 118.9 . . ?
C80 C79 H79A 118.9 . . ?
C79 C80 C75 121.9(5) . . ?
C79 C80 H80A 119.0 . . ?
C75 C80 H80A 119.0 . . ?
C82 C81 C86 117.1(4) . . ?
C82 C81 C61 120.7(4) . . ?
C86 C81 C61 121.7(4) . . ?
C81 C82 C83 121.2(6) . . ?
C81 C82 H82A 119.4 . . ?
C83 C82 H82A 119.4 . . ?
C84 C83 C82 122.4(6) . . ?
C84 C83 H83A 118.8 . . ?
C82 C83 H83A 118.8 . . ?
C83 C84 C85 116.3(5) . . ?
C83 C84 C128 119.8(6) . . ?
C85 C84 C128 123.8(6) . . ?
C84 C85 C86 122.8(6) . . ?
C84 C85 H85A 118.6 . . ?
C86 C85 H85A 118.6 . . ?
C81 C86 C85 120.2(6) . . ?
C81 C86 H86A 119.9 . . ?
C85 C86 H86A 119.9 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 C62 120.8(3) . . ?
C92 C87 C62 116.8(3) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C89 C88 H88A 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89A 120.0 . . ?
C88 C89 H89A 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C132 115.5(3) . . ?
C89 C90 C132 124.4(3) . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C92 C91 H91A 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 C56 119.4(2) . . ?
C87 C92 C56 119.3(2) . . ?
C88A C87A C92A 120.0 . . ?
C88A C87A C62 114.9(5) . . ?
C92A C87A C62 124.2(5) . . ?
C89A C88A C87A 120.0 . . ?
C89A C88A H88B 120.0 . . ?
C87A C88A H88B 120.0 . . ?
C88A C89A C90A 120.0 . . ?
C88A C89A H89B 120.0 . . ?
C90A C89A H89B 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A C132 113.7(6) . . ?
C91A C90A C132 126.2(6) . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H91B 120.0 . . ?
C90A C91A H91B 120.0 . . ?
C91A C92A C87A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C87A C92A H92A 120.0 . . ?
C94A C93 C96A 115.2(10) . . ?
C94 C93 C95 109.6(7) . . ?
C94A C93 C95A 107.5(11) . . ?
C96A C93 C95A 106.4(10) . . ?
C94 C93 C96 107.1(7) . . ?
C95 C93 C96 112.2(7) . . ?
C94A C93 C10A 105.5(9) . . ?
C96A C93 C10A 112.0(8) . . ?
C95A C93 C10A 110.2(10) . . ?
C94 C93 C10 112.5(5) . . ?
C95 C93 C10 106.3(6) . . ?
C96 C93 C10 109.2(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94A H94D 109.5 . . ?
C93 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C95A H95D 109.5 . . ?
C93 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C93 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C96A H96D 109.5 . . ?
C93 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C93 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C100 C97 C98 111.5(8) . . ?
C98A C97 C99A 113.2(9) . . ?
C100 C97 C16 110.5(5) . . ?
C98A C97 C16 107.9(5) . . ?
C98 C97 C16 110.4(7) . . ?
C99A C97 C16 112.1(7) . . ?
C98A C97 C00B 105.9(8) . . ?
C99A C97 C00B 109.6(9) . . ?
C16 C97 C00B 107.8(6) . . ?
C100 C97 C99 106.6(8) . . ?
C98 C97 C99 107.6(8) . . ?
C16 C97 C99 110.2(5) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C104 C101 C102 121.8(7) . . ?
C03B C101 C04B 112.5(7) . . ?
C104 C101 C22 113.4(5) . . ?
C03B C101 C22 114.1(5) . . ?
C102 C101 C22 115.0(5) . . ?
C04B C101 C22 113.8(5) . . ?
C03B C101 C02B 103.1(7) . . ?
C04B C101 C02B 107.1(7) . . ?
C22 C101 C02B 105.2(5) . . ?
C104 C101 C103 103.4(7) . . ?
C102 C101 C103 97.7(7) . . ?
C22 C101 C103 100.6(5) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C101 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C107 C105 C106 109.0(9) . . ?
C08B C105 C28 110.2(9) . . ?
C107 C105 C28 112.0(8) . . ?
C106 C105 C28 108.5(7) . . ?
C08B C105 C06B 110.9(9) . . ?
C28 C105 C06B 108.2(6) . . ?
C08B C105 C07B 110.3(9) . . ?
C28 C105 C07B 109.7(8) . . ?
C06B C105 C07B 107.5(9) . . ?
C107 C105 C108 108.9(9) . . ?
C106 C105 C108 110.4(9) . . ?
C28 C105 C108 108.0(8) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
C11B C109 C12B 114.8(6) . . ?
C110 C109 C34 115.1(5) . . ?
C11B C109 C34 112.6(6) . . ?
C12B C109 C34 111.7(5) . . ?
C110 C109 C112 111.7(6) . . ?
C34 C109 C112 110.5(5) . . ?
C110 C109 C111 108.2(7) . . ?
C34 C109 C111 106.8(6) . . ?
C112 C109 C111 103.9(7) . . ?
C11B C109 C10B 109.0(7) . . ?
C12B C109 C10B 105.4(6) . . ?
C34 C109 C10B 102.2(5) . . ?
C109 C110 H11F 109.5 . . ?
C109 C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
H11F C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C109 C111 H11K 109.5 . . ?
H11I C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
H11L C112 H11M 109.5 . . ?
C109 C112 H11N 109.5 . . ?
H11L C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C114 C113 O1 111.7(4) . . ?
C114 C113 H11O 109.3 . . ?
O1 C113 H11O 109.3 . . ?
C114 C113 H11P 109.3 . . ?
O1 C113 H11P 109.3 . . ?
H11O C113 H11P 107.9 . . ?
C113 C114 C115 112.4(4) . . ?
C113 C114 H11Q 109.1 . . ?
C115 C114 H11Q 109.1 . . ?
C113 C114 H11R 109.1 . . ?
C115 C114 H11R 109.1 . . ?
H11Q C114 H11R 107.9 . . ?
O2 C115 C114 108.5(3) . . ?
O2 C115 H11S 110.0 . . ?
C114 C115 H11S 110.0 . . ?
O2 C115 H11T 110.0 . . ?
C114 C115 H11T 110.0 . . ?
H11S C115 H11T 108.4 . . ?
C117 C116 C119 111.1(8) . . ?
C18B C116 C17B 112.7(9) . . ?
C18B C116 C66 114.0(6) . . ?
C117 C116 C66 113.7(5) . . ?
C119 C116 C66 110.8(7) . . ?
C17B C116 C66 110.0(8) . . ?
C18B C116 C19B 105.3(8) . . ?
C17B C116 C19B 109.5(9) . . ?
C66 C116 C19B 104.9(7) . . ?
C117 C116 C118 107.4(7) . . ?
C119 C116 C118 108.4(8) . . ?
C66 C116 C118 105.0(7) . . ?
C116 C117 H11U 109.5 . . ?
C116 C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
C116 C117 H11W 109.5 . . ?
H11U C117 H11W 109.5 . . ?
H11V C117 H11W 109.5 . . ?
C116 C118 H11X 109.5 . . ?
C116 C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
C116 C118 H11Z 109.5 . . ?
H11X C118 H11Z 109.5 . . ?
H11Y C118 H11Z 109.5 . . ?
C116 C119 H12E 109.5 . . ?
C116 C119 H12F 109.5 . . ?
H12E C119 H12F 109.5 . . ?
C116 C119 H12G 109.5 . . ?
H12E C119 H12G 109.5 . . ?
H12F C119 H12G 109.5 . . ?
C22B C120 C21B 113.5(7) . . ?
C123 C120 C72 112.2(6) . . ?
C22B C120 C72 111.1(5) . . ?
C21B C120 C72 113.8(5) . . ?
C123 C120 C122 111.4(8) . . ?
C72 C120 C122 113.1(6) . . ?
C123 C120 C121 110.8(9) . . ?
C72 C120 C121 105.1(6) . . ?
C122 C120 C121 103.7(8) . . ?
C22B C120 C23B 107.3(7) . . ?
C21B C120 C23B 103.7(7) . . ?
C72 C120 C23B 106.7(5) . . ?
C120 C121 H12H 109.5 . . ?
C120 C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C120 C121 H12J 109.5 . . ?
H12H C121 H12J 109.5 . . ?
H12I C121 H12J 109.5 . . ?
C120 C122 H12K 109.5 . . ?
C120 C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C120 C122 H12M 109.5 . . ?
H12K C122 H12M 109.5 . . ?
H12L C122 H12M 109.5 . . ?
C120 C123 H12N 109.5 . . ?
C120 C123 H12O 109.5 . . ?
H12N C123 H12O 109.5 . . ?
C120 C123 H12P 109.5 . . ?
H12N C123 H12P 109.5 . . ?
H12O C123 H12P 109.5 . . ?
C125 C124 C127 112.0(7) . . ?
C26B C124 C78 112.0(6) . . ?
C125 C124 C78 107.6(6) . . ?
C127 C124 C78 111.7(6) . . ?
C26B C124 C25B 113.5(8) . . ?
C78 C124 C25B 109.1(6) . . ?
C125 C124 C126 112.4(8) . . ?
C127 C124 C126 105.4(7) . . ?
C78 C124 C126 107.7(6) . . ?
C26B C124 C27B 108.9(7) . . ?
C78 C124 C27B 108.7(6) . . ?
C25B C124 C27B 104.1(7) . . ?
C124 C125 H12Q 109.5 . . ?
C124 C125 H12R 109.5 . . ?
H12Q C125 H12R 109.5 . . ?
C124 C125 H12S 109.5 . . ?
H12Q C125 H12S 109.5 . . ?
H12R C125 H12S 109.5 . . ?
C124 C126 H12T 109.5 . . ?
C124 C126 H12U 109.5 . . ?
H12T C126 H12U 109.5 . . ?
C124 C126 H12V 109.5 . . ?
H12T C126 H12V 109.5 . . ?
H12U C126 H12V 109.5 . . ?
C124 C127 H12W 109.5 . . ?
C124 C127 H12X 109.5 . . ?
H12W C127 H12X 109.5 . . ?
C124 C127 H12Y 109.5 . . ?
H12W C127 H12Y 109.5 . . ?
H12X C127 H12Y 109.5 . . ?
C31B C128 C29B 120.0(8) . . ?
C129 C128 C131 111.6(8) . . ?
C31B C128 C30B 102.8(8) . . ?
C29B C128 C30B 105.1(8) . . ?
C129 C128 C130 113.3(8) . . ?
C131 C128 C130 103.0(8) . . ?
C129 C128 C84 107.9(6) . . ?
C31B C128 C84 109.6(7) . . ?
C29B C128 C84 108.5(6) . . ?
C131 C128 C84 110.0(6) . . ?
C30B C128 C84 110.5(6) . . ?
C130 C128 C84 110.9(7) . . ?
C128 C129 H12Z 109.5 . . ?
C128 C129 H13A 109.5 . . ?
H12Z C129 H13A 109.5 . . ?
C128 C129 H13B 109.5 . . ?
H12Z C129 H13B 109.5 . . ?
H13A C129 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
H13C C130 H13E 109.5 . . ?
H13D C130 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C128 C131 H13H 109.5 . . ?
H13F C131 H13H 109.5 . . ?
H13G C131 H13H 109.5 . . ?
C134 C132 C135 113.5(7) . . ?
C33B C132 C34B 108.6(9) . . ?
C134 C132 C133 106.9(7) . . ?
C135 C132 C133 104.7(7) . . ?
C33B C132 C90A 114.3(7) . . ?
C34B C132 C90A 114.4(8) . . ?
C33B C132 C35B 113.4(8) . . ?
C34B C132 C35B 104.3(8) . . ?
C90A C132 C35B 101.3(6) . . ?
C134 C132 C90 108.5(6) . . ?
C135 C132 C90 115.0(6) . . ?
C133 C132 C90 107.9(5) . . ?
C132 C133 H13I 109.5 . . ?
C132 C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C132 C133 H13K 109.5 . . ?
H13I C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
C132 C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C132 C134 H13N 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
C132 C135 H13P 109.5 . . ?
H13O C135 H13P 109.5 . . ?
C132 C135 H13Q 109.5 . . ?
H13O C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
C42 O1 C113 114.2(3) . . ?
C50 O2 C115 116.3(3) . . ?

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
C6 C1 C2 C3 2.2(5) . . . . ?
C7 C1 C2 C3 -173.3(3) . . . . ?
C7A C1 C2 C3 -174.9(4) . . . . ?
C6 C1 C2 C13 -172.7(3) . . . . ?
C7 C1 C2 C13 11.8(5) . . . . ?
C7A C1 C2 C13 10.2(6) . . . . ?
C1 C2 C3 C4 4.3(5) . . . . ?
C13 C2 C3 C4 179.3(3) . . . . ?
C1 C2 C3 C19 -178.0(3) . . . . ?
C13 C2 C3 C19 -3.0(5) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C19 C3 C4 C5 -179.5(3) . . . . ?
C2 C3 C4 C25 -176.3(3) . . . . ?
C19 C3 C4 C25 6.0(5) . . . . ?
C3 C4 C5 C6 -7.2(5) . . . . ?
C25 C4 C5 C6 167.1(3) . . . . ?
C3 C4 C5 C31 167.2(3) . . . . ?
C25 C4 C5 C31 -18.5(5) . . . . ?
C2 C1 C6 C5 -11.1(5) . . . . ?
C7 C1 C6 C5 164.2(3) . . . . ?
C7A C1 C6 C5 166.3(4) . . . . ?
C2 C1 C6 C37 159.9(3) . . . . ?
C7 C1 C6 C37 -24.7(5) . . . . ?
C7A C1 C6 C37 -22.7(5) . . . . ?
C4 C5 C6 C1 13.6(5) . . . . ?
C31 C5 C6 C1 -161.2(3) . . . . ?
C4 C5 C6 C37 -157.8(3) . . . . ?
C31 C5 C6 C37 27.4(4) . . . . ?
C2 C1 C7 C8 -60.0(4) . . . . ?
C6 C1 C7 C8 124.5(3) . . . . ?
C2 C1 C7 C12 121.4(3) . . . . ?
C6 C1 C7 C12 -54.1(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C1 C7 C8 C9 -178.6(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C93 169.5(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C93 C10 C11 C12 -171.1(4) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C1 C7 C12 C11 178.6(4) . . . . ?
C2 C1 C7A C8A 19.9(6) . . . . ?
C6 C1 C7A C8A -157.3(4) . . . . ?
C2 C1 C7A C12A -167.4(4) . . . . ?
C6 C1 C7A C12A 15.4(6) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C1 C7A C8A C9A 172.7(6) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C93 171.7(6) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C93 C10A C11A C12A -169.3(8) . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C10A C11A C12A C46 167.6(5) . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C1 C7A C12A C11A -172.7(6) . . . . ?
C8A C7A C12A C46 -168.1(5) . . . . ?
C1 C7A C12A C46 19.2(5) . . . . ?
C3 C2 C13 C14 -74.9(5) . . . . ?
C1 C2 C13 C14 100.0(5) . . . . ?
C3 C2 C13 C18 107.8(5) . . . . ?
C1 C2 C13 C18 -77.3(5) . . . . ?
C18 C13 C14 C15 4.6(9) . . . . ?
C2 C13 C14 C15 -172.9(6) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C14 C15 C16 C97 173.6(6) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C97 C16 C17 C18 -174.6(5) . . . . ?
C14 C13 C18 C17 -5.6(8) . . . . ?
C2 C13 C18 C17 171.9(5) . . . . ?
C16 C17 C18 C13 3.0(9) . . . . ?
C4 C3 C19 C24 103.7(4) . . . . ?
C2 C3 C19 C24 -74.0(4) . . . . ?
C4 C3 C19 C20 -70.3(5) . . . . ?
C2 C3 C19 C20 111.9(4) . . . . ?
C24 C19 C20 C21 -3.1(6) . . . . ?
C3 C19 C20 C21 171.2(4) . . . . ?
C19 C20 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C23 1.7(7) . . . . ?
C20 C21 C22 C101 -176.2(5) . . . . ?
C21 C22 C23 C24 -2.0(7) . . . . ?
C101 C22 C23 C24 175.9(4) . . . . ?
C20 C19 C24 C23 2.8(6) . . . . ?
C3 C19 C24 C23 -171.6(4) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C3 C4 C25 C26 114.1(4) . . . . ?
C5 C4 C25 C26 -60.4(5) . . . . ?
C3 C4 C25 C30 -64.0(4) . . . . ?
C5 C4 C25 C30 121.6(4) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
C4 C25 C26 C27 -179.3(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
C26 C27 C28 C105 -177.7(3) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C105 C28 C29 C30 178.2(3) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
C26 C25 C30 C29 1.6(5) . . . . ?
C4 C25 C30 C29 179.7(3) . . . . ?
C4 C5 C31 C36 165.7(3) . . . . ?
C6 C5 C31 C36 -19.7(5) . . . . ?
C4 C5 C31 C32 -24.3(5) . . . . ?
C6 C5 C31 C32 150.2(3) . . . . ?
C36 C31 C32 C33 2.9(5) . . . . ?
C5 C31 C32 C33 -167.3(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C35 -2.2(6) . . . . ?
C32 C33 C34 C109 175.4(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C109 C34 C35 C36 -177.1(3) . . . . ?
C32 C31 C36 C35 -4.6(5) . . . . ?
C5 C31 C36 C35 166.0(3) . . . . ?
C32 C31 C36 C38 -178.1(3) . . . . ?
C5 C31 C36 C38 -7.5(5) . . . . ?
C34 C35 C36 C31 3.1(5) . . . . ?
C34 C35 C36 C38 176.5(3) . . . . ?
C1 C6 C37 C38 -179.2(3) . . . . ?
C5 C6 C37 C38 -8.0(5) . . . . ?
C1 C6 C37 C46 -10.1(5) . . . . ?
C5 C6 C37 C46 161.1(4) . . . . ?
C46 C37 C38 C39 -8.2(5) . . . . ?
C6 C37 C38 C39 161.1(3) . . . . ?
C46 C37 C38 C36 171.6(3) . . . . ?
C6 C37 C38 C36 -19.1(5) . . . . ?
C31 C36 C38 C37 27.1(4) . . . . ?
C35 C36 C38 C37 -146.3(3) . . . . ?
C31 C36 C38 C39 -153.1(3) . . . . ?
C35 C36 C38 C39 33.5(5) . . . . ?
C37 C38 C39 C44 11.9(4) . . . . ?
C36 C38 C39 C44 -167.9(3) . . . . ?
C37 C38 C39 C40 -160.2(3) . . . . ?
C36 C38 C39 C40 20.0(5) . . . . ?
C44 C39 C40 C41 2.2(4) . . . . ?
C38 C39 C40 C41 174.5(3) . . . . ?
C39 C40 C41 C42 6.6(5) . . . . ?
C40 C41 C42 O1 -179.3(3) . . . . ?
C40 C41 C42 C43 -3.1(5) . . . . ?
O1 C42 C43 C44 167.2(3) . . . . ?
C41 C42 C43 C44 -8.9(4) . . . . ?
O1 C42 C43 C49 -12.3(5) . . . . ?
C41 C42 C43 C49 171.6(3) . . . . ?
C40 C39 C44 C45 161.7(3) . . . . ?
C38 C39 C44 C45 -10.9(5) . . . . ?
C40 C39 C44 C43 -14.6(4) . . . . ?
C38 C39 C44 C43 172.8(3) . . . . ?
C42 C43 C44 C39 18.0(4) . . . . ?
C49 C43 C44 C39 -162.4(3) . . . . ?
C42 C43 C44 C45 -158.3(3) . . . . ?
C49 C43 C44 C45 21.3(4) . . . . ?
C39 C44 C45 C46 6.5(5) . . . . ?
C43 C44 C45 C46 -177.1(4) . . . . ?
C39 C44 C45 C47 -170.4(3) . . . . ?
C43 C44 C45 C47 6.0(5) . . . . ?
C44 C45 C46 C37 -3.1(6) . . . . ?
C47 C45 C46 C37 173.7(4) . . . . ?
C44 C45 C46 C12A 144.5(4) . . . . ?
C47 C45 C46 C12A -38.7(7) . . . . ?
C38 C37 C46 C45 4.0(6) . . . . ?
C6 C37 C46 C45 -165.3(4) . . . . ?
C38 C37 C46 C12A -149.4(3) . . . . ?
C6 C37 C46 C12A 41.4(5) . . . . ?
C11A C12A C46 C45 -6.5(7) . . . . ?
C7A C12A C46 C45 161.4(4) . . . . ?
C11A C12A C46 C37 145.4(4) . . . . ?
C7A C12A C46 C37 -46.7(5) . . . . ?
C46 C45 C47 C56 -26.3(7) . . . . ?
C44 C45 C47 C56 150.6(4) . . . . ?
C46 C45 C47 C48 154.3(4) . . . . ?
C44 C45 C47 C48 -28.9(5) . . . . ?
C56 C47 C48 C53 24.0(5) . . . . ?
C45 C47 C48 C53 -156.5(3) . . . . ?
C56 C47 C48 C49 -155.8(3) . . . . ?
C45 C47 C48 C49 23.7(5) . . . . ?
C53 C48 C49 C50 5.7(5) . . . . ?
C47 C48 C49 C50 -174.5(3) . . . . ?
C53 C48 C49 C43 -176.3(3) . . . . ?
C47 C48 C49 C43 3.5(5) . . . . ?
C42 C43 C49 C50 -28.9(5) . . . . ?
C44 C43 C49 C50 151.5(3) . . . . ?
C42 C43 C49 C48 153.3(3) . . . . ?
C44 C43 C49 C48 -26.3(4) . . . . ?
C48 C49 C50 O2 168.6(3) . . . . ?
C43 C49 C50 O2 -9.2(5) . . . . ?
C48 C49 C50 C51 -9.0(5) . . . . ?
C43 C49 C50 C51 173.1(3) . . . . ?
O2 C50 C51 C52 -172.1(3) . . . . ?
C49 C50 C51 C52 5.5(5) . . . . ?
C50 C51 C52 C53 1.8(5) . . . . ?
C51 C52 C53 C48 -5.0(5) . . . . ?
C51 C52 C53 C54 176.9(3) . . . . ?
C49 C48 C53 C52 1.2(5) . . . . ?
C47 C48 C53 C52 -178.6(3) . . . . ?
C49 C48 C53 C54 179.3(3) . . . . ?
C47 C48 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 156.8(3) . . . . ?
C48 C53 C54 C55 -21.1(5) . . . . ?
C52 C53 C54 C64 -29.7(5) . . . . ?
C48 C53 C54 C64 152.3(3) . . . . ?
C53 C54 C55 C56 18.7(5) . . . . ?
C64 C54 C55 C56 -155.0(4) . . . . ?
C53 C54 C55 C57 -162.7(3) . . . . ?
C64 C54 C55 C57 23.6(5) . . . . ?
C48 C47 C56 C55 -27.0(6) . . . . ?
C45 C47 C56 C55 153.6(4) . . . . ?
C48 C47 C56 C92 138.5(4) . . . . ?
C45 C47 C56 C92 -40.9(6) . . . . ?
C54 C55 C56 C47 5.5(6) . . . . ?
C57 C55 C56 C47 -173.1(4) . . . . ?
C54 C55 C56 C92 -160.9(3) . . . . ?
C57 C55 C56 C92 20.5(5) . . . . ?
C54 C55 C57 C58 -8.3(5) . . . . ?
C56 C55 C57 C58 170.3(4) . . . . ?
C54 C55 C57 C62 168.9(3) . . . . ?
C56 C55 C57 C62 -12.6(5) . . . . ?
C62 C57 C58 C59 -6.9(5) . . . . ?
C55 C57 C58 C59 170.2(3) . . . . ?
C62 C57 C58 C63 170.2(3) . . . . ?
C55 C57 C58 C63 -12.7(5) . . . . ?
C57 C58 C59 C60 5.5(5) . . . . ?
C63 C58 C59 C60 -171.5(4) . . . . ?
C57 C58 C59 C69 -170.1(3) . . . . ?
C63 C58 C59 C69 13.0(6) . . . . ?
C58 C59 C60 C61 0.4(6) . . . . ?
C69 C59 C60 C61 176.2(4) . . . . ?
C58 C59 C60 C75 -177.6(3) . . . . ?
C69 C59 C60 C75 -1.8(5) . . . . ?
C59 C60 C61 C62 -5.0(6) . . . . ?
C75 C60 C61 C62 173.0(4) . . . . ?
C59 C60 C61 C81 -178.8(4) . . . . ?
C75 C60 C61 C81 -0.8(5) . . . . ?
C60 C61 C62 C57 3.5(6) . . . . ?
C81 C61 C62 C57 176.7(4) . . . . ?
C60 C61 C62 C87 176.8(4) . . . . ?
C81 C61 C62 C87 -9.9(6) . . . . ?
C60 C61 C62 C87A -160.5(4) . . . . ?
C81 C61 C62 C87A 12.8(7) . . . . ?
C58 C57 C62 C61 2.5(5) . . . . ?
C55 C57 C62 C61 -174.6(3) . . . . ?
C58 C57 C62 C87 -171.2(4) . . . . ?
C55 C57 C62 C87 11.7(5) . . . . ?
C58 C57 C62 C87A 166.3(4) . . . . ?
C55 C57 C62 C87A -10.7(6) . . . . ?
C57 C58 C63 C64 18.7(5) . . . . ?
C59 C58 C63 C64 -164.3(3) . . . . ?
C57 C58 C63 C68 -153.1(4) . . . . ?
C59 C58 C63 C68 23.9(6) . . . . ?
C68 C63 C64 C65 0.5(5) . . . . ?
C58 C63 C64 C65 -171.7(3) . . . . ?
C68 C63 C64 C54 168.7(3) . . . . ?
C58 C63 C64 C54 -3.6(5) . . . . ?
C55 C54 C64 C63 -17.5(5) . . . . ?
C53 C54 C64 C63 169.1(3) . . . . ?
C55 C54 C64 C65 150.6(3) . . . . ?
C53 C54 C64 C65 -22.8(5) . . . . ?
C63 C64 C65 C66 -1.4(6) . . . . ?
C54 C64 C65 C66 -169.5(4) . . . . ?
C64 C65 C66 C67 0.3(6) . . . . ?
C64 C65 C66 C116 176.9(4) . . . . ?
C65 C66 C67 C68 1.7(7) . . . . ?
C116 C66 C67 C68 -175.0(4) . . . . ?
C66 C67 C68 C63 -2.6(7) . . . . ?
C64 C63 C68 C67 1.4(6) . . . . ?
C58 C63 C68 C67 173.4(4) . . . . ?
C60 C59 C69 C70 -107.9(4) . . . . ?
C58 C59 C69 C70 67.7(5) . . . . ?
C60 C59 C69 C74 68.6(5) . . . . ?
C58 C59 C69 C74 -115.8(4) . . . . ?
C74 C69 C70 C71 -2.0(6) . . . . ?
C59 C69 C70 C71 174.7(4) . . . . ?
C69 C70 C71 C72 0.1(7) . . . . ?
C70 C71 C72 C73 2.0(7) . . . . ?
C70 C71 C72 C120 -177.5(4) . . . . ?
C71 C72 C73 C74 -2.3(6) . . . . ?
C120 C72 C73 C74 177.2(4) . . . . ?
C72 C73 C74 C69 0.5(6) . . . . ?
C70 C69 C74 C73 1.7(6) . . . . ?
C59 C69 C74 C73 -174.9(4) . . . . ?
C59 C60 C75 C76 74.7(5) . . . . ?
C61 C60 C75 C76 -103.3(5) . . . . ?
C59 C60 C75 C80 -100.9(5) . . . . ?
C61 C60 C75 C80 81.1(5) . . . . ?
C80 C75 C76 C77 0.9(7) . . . . ?
C60 C75 C76 C77 -175.0(4) . . . . ?
C75 C76 C77 C78 -0.3(8) . . . . ?
C76 C77 C78 C79 0.2(8) . . . . ?
C76 C77 C78 C124 178.6(5) . . . . ?
C77 C78 C79 C80 -0.7(8) . . . . ?
C124 C78 C79 C80 -179.2(5) . . . . ?
C78 C79 C80 C75 1.3(9) . . . . ?
C76 C75 C80 C79 -1.4(7) . . . . ?
C60 C75 C80 C79 174.4(5) . . . . ?
C60 C61 C81 C82 85.5(6) . . . . ?
C62 C61 C81 C82 -88.1(6) . . . . ?
C60 C61 C81 C86 -86.6(5) . . . . ?
C62 C61 C81 C86 99.8(5) . . . . ?
C86 C81 C82 C83 -2.1(9) . . . . ?
C61 C81 C82 C83 -174.6(6) . . . . ?
C81 C82 C83 C84 -0.5(12) . . . . ?
C82 C83 C84 C85 3.5(12) . . . . ?
C82 C83 C84 C128 179.6(7) . . . . ?
C83 C84 C85 C86 -4.0(11) . . . . ?
C128 C84 C85 C86 -179.8(6) . . . . ?
C82 C81 C86 C85 1.7(8) . . . . ?
C61 C81 C86 C85 174.1(5) . . . . ?
C84 C85 C86 C81 1.4(10) . . . . ?
C61 C62 C87 C88 2.9(5) . . . . ?
C57 C62 C87 C88 176.2(3) . . . . ?
C61 C62 C87 C92 165.5(3) . . . . ?
C57 C62 C87 C92 -21.2(5) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C62 C87 C88 C89 162.0(4) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C132 -176.9(5) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C132 C90 C91 C92 177.2(4) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C90 C91 C92 C56 166.9(4) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C62 C87 C92 C91 -162.7(4) . . . . ?
C88 C87 C92 C56 -166.9(4) . . . . ?
C62 C87 C92 C56 30.3(4) . . . . ?
C47 C56 C92 C91 -3.6(6) . . . . ?
C55 C56 C92 C91 162.5(3) . . . . ?
C47 C56 C92 C87 163.4(4) . . . . ?
C55 C56 C92 C87 -30.5(5) . . . . ?
C61 C62 C87A C88A -79.3(5) . . . . ?
C57 C62 C87A C88A 117.1(5) . . . . ?
C61 C62 C87A C92A 111.6(6) . . . . ?
C57 C62 C87A C92A -52.0(7) . . . . ?
C92A C87A C88A C89A 0.0 . . . . ?
C62 C87A C88A C89A -169.6(6) . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C88A C89A C90A C91A 0.0 . . . . ?
C88A C89A C90A C132 -176.5(7) . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C132 C90A C91A C92A 176.1(7) . . . . ?
C90A C91A C92A C87A 0.0 . . . . ?
C88A C87A C92A C91A 0.0 . . . . ?
C62 C87A C92A C91A 168.6(7) . . . . ?
C11A C10A C93 C94A -24.4(13) . . . . ?
C9A C10A C93 C94A 165.3(11) . . . . ?
C11A C10A C93 C96A -150.5(11) . . . . ?
C9A C10A C93 C96A 39.2(11) . . . . ?
C11A C10A C93 C95A 91.3(13) . . . . ?
C9A C10A C93 C95A -79.0(13) . . . . ?
C11 C10 C93 C94 65.4(7) . . . . ?
C9 C10 C93 C94 -104.9(7) . . . . ?
C11 C10 C93 C95 -174.7(6) . . . . ?
C9 C10 C93 C95 15.0(7) . . . . ?
C11 C10 C93 C96 -53.5(7) . . . . ?
C9 C10 C93 C96 136.3(6) . . . . ?
C15 C16 C97 C100 83.5(9) . . . . ?
C17 C16 C97 C100 -101.3(8) . . . . ?
C15 C16 C97 C98A -80.0(9) . . . . ?
C17 C16 C97 C98A 95.2(8) . . . . ?
C15 C16 C97 C98 -40.3(10) . . . . ?
C17 C16 C97 C98 134.8(9) . . . . ?
C15 C16 C97 C99A 154.7(11) . . . . ?
C17 C16 C97 C99A -30.1(11) . . . . ?
C15 C16 C97 C00B 34.0(10) . . . . ?
C17 C16 C97 C00B -150.9(9) . . . . ?
C15 C16 C97 C99 -158.9(9) . . . . ?
C17 C16 C97 C99 16.2(9) . . . . ?
C23 C22 C101 C104 -145.5(7) . . . . ?
C21 C22 C101 C104 32.3(9) . . . . ?
C23 C22 C101 C03B 49.2(9) . . . . ?
C21 C22 C101 C03B -133.0(8) . . . . ?
C23 C22 C101 C102 1.0(9) . . . . ?
C21 C22 C101 C102 178.8(8) . . . . ?
C23 C22 C101 C04B -180.0(7) . . . . ?
C21 C22 C101 C04B -2.1(9) . . . . ?
C23 C22 C101 C02B -63.1(7) . . . . ?
C21 C22 C101 C02B 114.8(7) . . . . ?
C23 C22 C101 C103 104.7(6) . . . . ?
C21 C22 C101 C103 -77.5(7) . . . . ?
C27 C28 C105 C08B -113.4(11) . . . . ?
C29 C28 C105 C08B 67.5(11) . . . . ?
C27 C28 C105 C107 -6.2(10) . . . . ?
C29 C28 C105 C107 174.6(9) . . . . ?
C27 C28 C105 C106 114.2(10) . . . . ?
C29 C28 C105 C106 -64.9(10) . . . . ?
C27 C28 C105 C06B 125.2(10) . . . . ?
C29 C28 C105 C06B -53.9(10) . . . . ?
C27 C28 C105 C07B 8.1(10) . . . . ?
C29 C28 C105 C07B -171.0(10) . . . . ?
C27 C28 C105 C108 -126.1(10) . . . . ?
C29 C28 C105 C108 54.8(10) . . . . ?
C35 C34 C109 C110 107.1(7) . . . . ?
C33 C34 C109 C110 -70.3(7) . . . . ?
C35 C34 C109 C11B -121.3(7) . . . . ?
C33 C34 C109 C11B 61.3(7) . . . . ?
C35 C34 C109 C12B 9.7(7) . . . . ?
C33 C34 C109 C12B -167.8(6) . . . . ?
C35 C34 C109 C112 -20.5(7) . . . . ?
C33 C34 C109 C112 162.0(6) . . . . ?
C35 C34 C109 C111 -132.9(7) . . . . ?
C33 C34 C109 C111 49.7(8) . . . . ?
C35 C34 C109 C10B 121.9(5) . . . . ?
C33 C34 C109 C10B -55.5(6) . . . . ?
O1 C113 C114 C115 34.2(6) . . . . ?
C113 C114 C115 O2 35.5(5) . . . . ?
C65 C66 C116 C18B 134.2(8) . . . . ?
C67 C66 C116 C18B -49.3(9) . . . . ?
C65 C66 C116 C117 -10.3(8) . . . . ?
C67 C66 C116 C117 166.2(7) . . . . ?
C65 C66 C116 C119 -136.3(9) . . . . ?
C67 C66 C116 C119 40.2(10) . . . . ?
C65 C66 C116 C17B 6.5(11) . . . . ?
C67 C66 C116 C17B -177.1(10) . . . . ?
C65 C66 C116 C19B -111.2(8) . . . . ?
C67 C66 C116 C19B 65.3(8) . . . . ?
C65 C66 C116 C118 106.8(7) . . . . ?
C67 C66 C116 C118 -76.7(7) . . . . ?
C71 C72 C120 C123 119.9(10) . . . . ?
C73 C72 C120 C123 -59.7(10) . . . . ?
C71 C72 C120 C22B -44.8(8) . . . . ?
C73 C72 C120 C22B 135.7(7) . . . . ?
C71 C72 C120 C21B -174.4(7) . . . . ?
C73 C72 C120 C21B 6.1(8) . . . . ?
C71 C72 C120 C122 -7.2(10) . . . . ?
C73 C72 C120 C122 173.3(9) . . . . ?
C71 C72 C120 C121 -119.6(8) . . . . ?
C73 C72 C120 C121 60.9(9) . . . . ?
C71 C72 C120 C23B 71.9(7) . . . . ?
C73 C72 C120 C23B -107.6(7) . . . . ?
C79 C78 C124 C26B -176.8(7) . . . . ?
C77 C78 C124 C26B 4.8(9) . . . . ?
C79 C78 C124 C125 98.3(8) . . . . ?
C77 C78 C124 C125 -80.1(8) . . . . ?
C79 C78 C124 C127 -25.0(8) . . . . ?
C77 C78 C124 C127 156.6(7) . . . . ?
C79 C78 C124 C25B 56.6(8) . . . . ?
C77 C78 C124 C25B -121.8(8) . . . . ?
C79 C78 C124 C126 -140.4(7) . . . . ?
C77 C78 C124 C126 41.3(8) . . . . ?
C79 C78 C124 C27B -56.4(8) . . . . ?
C77 C78 C124 C27B 125.2(7) . . . . ?
C83 C84 C128 C129 -101.7(10) . . . . ?
C85 C84 C128 C129 74.0(10) . . . . ?
C83 C84 C128 C31B 168.6(8) . . . . ?
C85 C84 C128 C31B -15.7(10) . . . . ?
C83 C84 C128 C29B -58.8(10) . . . . ?
C85 C84 C128 C29B 117.0(9) . . . . ?
C83 C84 C128 C131 136.3(9) . . . . ?
C85 C84 C128 C131 -48.0(10) . . . . ?
C83 C84 C128 C30B 56.0(10) . . . . ?
C85 C84 C128 C30B -128.2(9) . . . . ?
C83 C84 C128 C130 22.9(10) . . . . ?
C85 C84 C128 C130 -161.4(8) . . . . ?
C89A C90A C132 C33B -134.1(9) . . . . ?
C91A C90A C132 C33B 49.6(10) . . . . ?
C89A C90A C132 C34B -8.1(10) . . . . ?
C91A C90A C132 C34B 175.7(9) . . . . ?
C89A C90A C132 C35B 103.5(7) . . . . ?
C91A C90A C132 C35B -72.7(8) . . . . ?
C91 C90 C132 C134 131.2(7) . . . . ?
C89 C90 C132 C134 -51.7(7) . . . . ?
C91 C90 C132 C135 -100.6(7) . . . . ?
C89 C90 C132 C135 76.5(7) . . . . ?
C91 C90 C132 C133 15.8(7) . . . . ?
C89 C90 C132 C133 -167.2(6) . . . . ?
C43 C42 O1 C113 120.9(3) . . . . ?
C41 C42 O1 C113 -62.9(4) . . . . ?
C114 C113 O1 C42 -136.8(4) . . . . ?
C49 C50 O2 C115 124.4(3) . . . . ?
C51 C50 O2 C115 -58.0(4) . . . . ?
C114 C115 O2 C50 -142.4(3) . . . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_c_sq
_database_code_depnum_ccdc_archive 'CCDC 2411109'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong '
;Beijing Normal University
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-28 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         ?
_chemical_formula_sum            'C136.12 H142.25 Cl2.25 O2'
_chemical_formula_weight         1890.00

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   14.47660(10)
_cell_length_b                   26.9600(2)
_cell_length_c                   32.5283(2)
_cell_angle_alpha                95.8580(10)
_cell_angle_beta                 100.3070(10)
_cell_angle_gamma                99.5330(10)
_cell_volume                     12204.09(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    38807
_cell_measurement_theta_min      1.677
_cell_measurement_theta_max      62.499

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             4053
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            159940
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_full        62.499
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             38807
_reflns_number_gt                32538
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_solution    'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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)+(0.1657P)²+21.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         38807
_refine_ls_number_parameters     2741
_refine_ls_number_restraints     1221
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.1003
_refine_ls_wR_factor_ref         0.2874
_refine_ls_wR_factor_gt          0.2759
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      1.001
_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
C00B C -0.2970(10) 0.1685(4) 0.5190(6) 0.121(2) Uani 0.5 1 d D . P A 2
H00A H -0.260927 0.161267 0.545477 0.182 Uiso 0.5 1 calc R U P A 2
H00B H -0.363402 0.168602 0.521549 0.182 Uiso 0.5 1 calc R U P A 2
H00C H -0.295595 0.142238 0.496014 0.182 Uiso 0.5 1 calc R U P A 2
C1 C 0.1814(2) 0.24187(12) 0.45736(10) 0.0336(7) Uani 1 1 d . . . . .
C2 C 0.1461(2) 0.22695(12) 0.49244(10) 0.0354(7) Uani 1 1 d . . . . .
C02B C -0.1182(6) 0.1204(6) 0.6164(4) 0.0998(19) Uani 0.5 1 d D U P B 2
H02A H -0.134828 0.106599 0.586395 0.150 Uiso 0.5 1 calc R U P B 2
H02B H -0.165184 0.103459 0.631147 0.150 Uiso 0.5 1 calc R U P B 2
H02C H -0.118204 0.156921 0.619535 0.150 Uiso 0.5 1 calc R U P B 2
C3 C 0.2083(2) 0.21469(12) 0.52718(10) 0.0367(7) Uani 1 1 d . . . . .
C03B C 0.0098(8) 0.1323(5) 0.6821(2) 0.0998(19) Uani 0.5 1 d D U P B 2
H03A H 0.014216 0.169223 0.685457 0.150 Uiso 0.5 1 calc R U P B 2
H03B H -0.038808 0.116991 0.696881 0.150 Uiso 0.5 1 calc R U P B 2
H03C H 0.071801 0.124305 0.694133 0.150 Uiso 0.5 1 calc R U P B 2
C4 C 0.3070(2) 0.22557(12) 0.53006(10) 0.0360(7) Uani 1 1 d . . . . .
C04B C -0.0248(10) 0.0538(3) 0.6302(4) 0.0998(19) Uani 0.5 1 d D U P B 2
H04A H -0.042619 0.040263 0.600146 0.150 Uiso 0.5 1 calc R U P B 2
H04B H 0.037173 0.045723 0.642156 0.150 Uiso 0.5 1 calc R U P B 2
H04C H -0.073435 0.038410 0.644905 0.150 Uiso 0.5 1 calc R U P B 2
C5 C 0.3437(2) 0.24943(12) 0.49754(10) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.2818(2) 0.24878(12) 0.45878(10) 0.0335(7) Uani 1 1 d . . . . .
C06B C 0.6029(17) 0.2002(9) 0.7023(4) 0.067(6) Uani 0.5 1 d D U P C 2
H06A H 0.616906 0.236344 0.699377 0.101 Uiso 0.5 1 calc R U P C 2
H06B H 0.543174 0.192719 0.712635 0.101 Uiso 0.5 1 calc R U P C 2
H06C H 0.655219 0.191922 0.722476 0.101 Uiso 0.5 1 calc R U P C 2
C7 C 0.1171(2) 0.25323(12) 0.41962(10) 0.0334(7) Uani 1 1 d . . . . .
C07B C 0.5707(17) 0.1114(3) 0.6626(8) 0.073(6) Uani 0.5 1 d D U P C 2
H07A H 0.510125 0.103200 0.672111 0.110 Uiso 0.5 1 calc R U P C 2
H07B H 0.565695 0.091846 0.634892 0.110 Uiso 0.5 1 calc R U P C 2
H07C H 0.622199 0.102641 0.682871 0.110 Uiso 0.5 1 calc R U P C 2
C8 C 0.1396(2) 0.29752(12) 0.40240(10) 0.0376(7) Uani 1 1 d . . . . .
H8A H 0.191112 0.323308 0.417185 0.045 Uiso 1 1 calc R U . . .
C08B C 0.6878(7) 0.1799(11) 0.6443(7) 0.073(7) Uani 0.5 1 d D U P C 2
H08A H 0.702982 0.216170 0.641956 0.110 Uiso 0.5 1 calc R U P C 2
H08B H 0.738745 0.170870 0.664647 0.110 Uiso 0.5 1 calc R U P C 2
H08C H 0.682241 0.160076 0.616669 0.110 Uiso 0.5 1 calc R U P C 2
C9 C 0.0883(2) 0.30485(13) 0.36399(11) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.105591 0.335581 0.352952 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0118(2) 0.26828(12) 0.34109(10) 0.0390(7) Uani 1 1 d D . . . .
C10B C 0.6090(8) 0.4589(4) 0.5067(4) 0.108(2) Uani 0.5 1 d D U P D 2
H10A H 0.577372 0.449780 0.476945 0.162 Uiso 0.5 1 calc R U P D 2
H10B H 0.560973 0.462420 0.523954 0.162 Uiso 0.5 1 calc R U P D 2
H10C H 0.654186 0.491116 0.510189 0.162 Uiso 0.5 1 calc R U P D 2
C11 C -0.0135(2) 0.22540(13) 0.35997(11) 0.0387(7) Uani 1 1 d . . . . .
H11A H -0.066919 0.200283 0.345939 0.046 Uiso 1 1 calc R U . . .
C11B C 0.7093(9) 0.4347(6) 0.5667(3) 0.108(2) Uani 0.5 1 d D U P D 2
H11B H 0.659655 0.439123 0.582943 0.162 Uiso 0.5 1 calc R U P D 2
H11C H 0.744479 0.409220 0.577732 0.162 Uiso 0.5 1 calc R U P D 2
H11D H 0.753519 0.467080 0.569205 0.162 Uiso 0.5 1 calc R U P D 2
C12 C 0.0369(2) 0.21817(12) 0.39856(10) 0.0355(7) Uani 1 1 d . . . . .
H12A H 0.016315 0.188835 0.410827 0.043 Uiso 1 1 calc R U . . .
C12B C 0.7363(8) 0.4094(5) 0.4934(4) 0.108(2) Uani 0.5 1 d D U P D 2
H12B H 0.703379 0.398163 0.464039 0.162 Uiso 0.5 1 calc R U P D 2
H12C H 0.780829 0.441530 0.495030 0.162 Uiso 0.5 1 calc R U P D 2
H12D H 0.771788 0.383670 0.503558 0.162 Uiso 0.5 1 calc R U P D 2
C13 C 0.0424(2) 0.22412(13) 0.49373(10) 0.0382(7) Uani 1 1 d . . . . .
C14 C -0.0187(3) 0.17829(15) 0.49261(11) 0.0466(8) Uani 1 1 d . . . . .
H14A H 0.004027 0.147359 0.489015 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1127(3) 0.17732(18) 0.49671(14) 0.0600(11) Uani 1 1 d . . . . .
H15A H -0.153051 0.145540 0.496116 0.072 Uiso 1 1 calc R U . . .
C16 C -0.1492(3) 0.22105(19) 0.50161(15) 0.0655(12) Uani 1 1 d D . . . .
C17 C -0.0886(3) 0.26656(19) 0.50126(15) 0.0660(12) Uani 1 1 d . . . . .
H17A H -0.112272 0.297337 0.503616 0.079 Uiso 1 1 calc R U . . .
C17B C 0.2350(6) 0.0574(4) 0.0937(2) 0.034(3) Uani 0.5 1 d D U P E 2
H17B H 0.202784 0.025367 0.100694 0.052 Uiso 0.5 1 calc R U P E 2
H17C H 0.274058 0.050330 0.072924 0.052 Uiso 0.5 1 calc R U P E 2
H17D H 0.276082 0.077351 0.119312 0.052 Uiso 0.5 1 calc R U P E 2
C18 C 0.0056(3) 0.26814(16) 0.49754(13) 0.0511(9) Uani 1 1 d . . . . .
H18A H 0.045542 0.299906 0.497601 0.061 Uiso 1 1 calc R U . . .
C18B C 0.2109(8) 0.1376(3) 0.0645(3) 0.041(3) Uani 0.5 1 d D U P E 2
H18B H 0.163129 0.156883 0.052791 0.061 Uiso 0.5 1 calc R U P E 2
H18C H 0.251940 0.157419 0.090149 0.061 Uiso 0.5 1 calc R U P E 2
H18D H 0.249917 0.130398 0.043761 0.061 Uiso 0.5 1 calc R U P E 2
C19 C 0.1638(2) 0.18961(14) 0.55979(10) 0.0397(7) Uani 1 1 d . . . . .
C19B C 0.0984(7) 0.0561(4) 0.0348(2) 0.040(3) Uani 0.5 1 d D U P E 2
H19A H 0.050074 0.074902 0.022707 0.060 Uiso 0.5 1 calc R U P E 2
H19B H 0.138949 0.049741 0.014526 0.060 Uiso 0.5 1 calc R U P E 2
H19C H 0.066675 0.023715 0.041407 0.060 Uiso 0.5 1 calc R U P E 2
C20 C 0.1526(3) 0.13775(16) 0.55938(13) 0.0539(10) Uani 1 1 d . . . . .
H20A H 0.183292 0.118626 0.541644 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0971(3) 0.11317(17) 0.58459(15) 0.0626(11) Uani 1 1 d . . . . .
H21A H 0.090510 0.077402 0.583705 0.075 Uiso 1 1 calc R U . . .
C21B C -0.4765(11) 0.2118(6) 0.1300(4) 0.138(3) Uani 0.5 1 d D U P F 2
H21B H -0.498614 0.189077 0.149360 0.207 Uiso 0.5 1 calc R U P F 2
H21C H -0.429525 0.240758 0.146042 0.207 Uiso 0.5 1 calc R U P F 2
H21D H -0.530990 0.223923 0.114501 0.207 Uiso 0.5 1 calc R U P F 2
C22 C 0.0514(3) 0.13924(17) 0.61083(13) 0.0559(10) Uani 1 1 d D . . . .
C22B C -0.3958(10) 0.2177(6) 0.0686(4) 0.138(3) Uani 0.5 1 d D U P F 2
H22A H -0.366417 0.198553 0.048881 0.207 Uiso 0.5 1 calc R U P F 2
H22B H -0.449885 0.229873 0.052839 0.207 Uiso 0.5 1 calc R U P F 2
H22C H -0.348420 0.246708 0.084381 0.207 Uiso 0.5 1 calc R U P F 2
C23 C 0.0673(3) 0.19150(17) 0.61287(12) 0.0535(10) Uani 1 1 d . . . . .
H23A H 0.040086 0.210740 0.632040 0.064 Uiso 1 1 calc R U . . .
C23B C -0.5073(9) 0.1385(5) 0.0725(5) 0.138(3) Uani 0.5 1 d D U P F 2
H23B H -0.478019 0.119871 0.052400 0.207 Uiso 0.5 1 calc R U P F 2
H23C H -0.531723 0.115539 0.091189 0.207 Uiso 0.5 1 calc R U P F 2
H23D H -0.560150 0.151934 0.057007 0.207 Uiso 0.5 1 calc R U P F 2
C24 C 0.1220(3) 0.21659(15) 0.58766(11) 0.0473(8) Uani 1 1 d . . . . .
H24A H 0.130864 0.252518 0.589497 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3738(2) 0.20962(13) 0.56437(10) 0.0376(7) Uani 1 1 d . . . . .
C25B C -0.6333(8) 0.1010(4) 0.2226(3) 0.0779(13) Uani 0.5 1 d D U P G 2
H25A H -0.599088 0.135763 0.223725 0.117 Uiso 0.5 1 calc R U P G 2
H25B H -0.636245 0.081830 0.194986 0.117 Uiso 0.5 1 calc R U P G 2
H25C H -0.698341 0.101623 0.227044 0.117 Uiso 0.5 1 calc R U P G 2
C26 C 0.3762(2) 0.22202(13) 0.60702(10) 0.0406(7) Uani 1 1 d . . . . .
H26A H 0.329992 0.239882 0.615601 0.049 Uiso 1 1 calc R U . . .
C26B C -0.6325(9) 0.0209(3) 0.2562(4) 0.0779(13) Uani 0.5 1 d D U P G 2
H26B H -0.698575 0.021234 0.259298 0.117 Uiso 0.5 1 calc R U P G 2
H26C H -0.632585 0.001088 0.229243 0.117 Uiso 0.5 1 calc R U P G 2
H26D H -0.600070 0.005560 0.279369 0.117 Uiso 0.5 1 calc R U P G 2
C27 C 0.4449(3) 0.20877(14) 0.63747(11) 0.0438(8) Uani 1 1 d . . . . .
H27A H 0.445554 0.218434 0.666457 0.053 Uiso 1 1 calc R U . . .
C27B C -0.5765(9) 0.1077(5) 0.3003(3) 0.0779(13) Uani 0.5 1 d D U P G 2
H27B H -0.542596 0.142303 0.300298 0.117 Uiso 0.5 1 calc R U P G 2
H27C H -0.641685 0.108602 0.304352 0.117 Uiso 0.5 1 calc R U P G 2
H27D H -0.542750 0.092596 0.323319 0.117 Uiso 0.5 1 calc R U P G 2
C28 C 0.5123(2) 0.18181(14) 0.62643(11) 0.0454(8) Uani 1 1 d D . . . .
C29 C 0.5072(3) 0.16718(15) 0.58355(11) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.550589 0.147273 0.575038 0.055 Uiso 1 1 calc R U . . .
C29B C -0.3286(13) -0.0493(3) 0.4072(5) 0.0919(15) Uani 0.5 1 d D U P H 2
H29B H -0.273611 -0.063886 0.401628 0.138 Uiso 0.5 1 calc R U P H 2
H29C H -0.348342 -0.061408 0.432225 0.138 Uiso 0.5 1 calc R U P H 2
H29D H -0.381591 -0.059680 0.382833 0.138 Uiso 0.5 1 calc R U P H 2
C29D C 1.1298(8) 0.8036(5) 0.2462(4) 0.0923(17) Uani 0.5 1 d D U P I 2
H29E H 1.152756 0.779227 0.264058 0.138 Uiso 0.5 1 calc R U P I 2
H29F H 1.181581 0.819246 0.233284 0.138 Uiso 0.5 1 calc R U P I 2
H29G H 1.109139 0.830013 0.263493 0.138 Uiso 0.5 1 calc R U P I 2
C30 C 0.4402(2) 0.18118(14) 0.55326(11) 0.0434(8) Uani 1 1 d . . . . .
H30A H 0.439151 0.171255 0.524282 0.052 Uiso 1 1 calc R U . . .
C30B C -0.3791(8) 0.0348(4) 0.4234(4) 0.0919(15) Uani 0.5 1 d D U P H 2
H30B H -0.355692 0.071556 0.427821 0.138 Uiso 0.5 1 calc R U P H 2
H30C H -0.433127 0.026014 0.399382 0.138 Uiso 0.5 1 calc R U P H 2
H30D H -0.399877 0.024286 0.448774 0.138 Uiso 0.5 1 calc R U P H 2
C30D C 1.0852(8) 0.7373(3) 0.1823(3) 0.0923(17) Uani 0.5 1 d D U P I 2
H30E H 1.109674 0.712155 0.198790 0.138 Uiso 0.5 1 calc R U P I 2
H30F H 1.033257 0.720005 0.159053 0.138 Uiso 0.5 1 calc R U P I 2
H30G H 1.136749 0.755751 0.170751 0.138 Uiso 0.5 1 calc R U P I 2
C31 C 0.4388(2) 0.28190(13) 0.50363(10) 0.0381(7) Uani 1 1 d . . . . .
C31B C -0.2170(7) 0.0176(5) 0.4556(3) 0.0919(15) Uani 0.5 1 d D U P H 2
H31A H -0.165713 0.000038 0.449762 0.138 Uiso 0.5 1 calc R U P H 2
H31B H -0.191706 0.054058 0.463069 0.138 Uiso 0.5 1 calc R U P H 2
H31C H -0.242363 0.004390 0.479182 0.138 Uiso 0.5 1 calc R U P H 2
C31D C 1.0104(7) 0.8126(4) 0.1846(3) 0.0923(17) Uani 0.5 1 d D U P I 2
H31D H 0.956521 0.794608 0.162559 0.138 Uiso 0.5 1 calc R U P I 2
H31E H 0.989428 0.838975 0.201686 0.138 Uiso 0.5 1 calc R U P I 2
H31F H 1.061870 0.828208 0.171476 0.138 Uiso 0.5 1 calc R U P I 2
C32 C 0.4907(3) 0.30454(15) 0.54402(11) 0.0473(9) Uani 1 1 d . . . . .
H32A H 0.473721 0.291354 0.568195 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5648(3) 0.34498(16) 0.54936(12) 0.0555(10) Uani 1 1 d . . . . .
H33A H 0.599574 0.358314 0.576989 0.067 Uiso 1 1 calc R U . . .
C33D C 0.7289(8) 0.8602(4) 0.2160(3) 0.0732(12) Uani 0.5 1 d D . P J 2
H33B H 0.709911 0.833674 0.191546 0.110 Uiso 0.5 1 calc R U P J 2
H33C H 0.732915 0.893613 0.206434 0.110 Uiso 0.5 1 calc R U P J 2
H33D H 0.791414 0.857305 0.232106 0.110 Uiso 0.5 1 calc R U P J 2
C34 C 0.5903(3) 0.36698(15) 0.51490(12) 0.0536(10) Uani 1 1 d D . . . .
C34D C 0.5566(7) 0.8579(6) 0.2174(4) 0.0732(12) Uani 0.5 1 d D . P J 2
H34A H 0.540288 0.831693 0.192735 0.110 Uiso 0.5 1 calc R U P J 2
H34B H 0.506932 0.853194 0.234272 0.110 Uiso 0.5 1 calc R U P J 2
H34C H 0.561212 0.891508 0.208075 0.110 Uiso 0.5 1 calc R U P J 2
C35 C 0.5424(3) 0.34414(14) 0.47538(11) 0.0461(8) Uani 1 1 d . . . . .
H35A H 0.559166 0.358324 0.451555 0.055 Uiso 1 1 calc R U . . .
C35D C 0.6803(11) 0.8939(4) 0.2827(3) 0.0732(12) Uani 0.5 1 d D U P J 2
H35B H 0.682224 0.927495 0.273592 0.110 Uiso 0.5 1 calc R U P J 2
H35C H 0.632540 0.888269 0.300458 0.110 Uiso 0.5 1 calc R U P J 2
H35D H 0.743250 0.891842 0.298827 0.110 Uiso 0.5 1 calc R U P J 2
C36 C 0.4701(2) 0.30087(13) 0.46861(10) 0.0385(7) Uani 1 1 d . . . . .
C37 C 0.3250(2) 0.25323(12) 0.42136(10) 0.0339(7) Uani 1 1 d . . . . .
C37D C 0.1636(14) 0.6398(9) 0.2592(5) 0.094(9) Uani 0.5 1 d D U P K 2
H37A H 0.194600 0.674262 0.256906 0.142 Uiso 0.5 1 calc R U P K 2
H37B H 0.168425 0.616545 0.234787 0.142 Uiso 0.5 1 calc R U P K 2
H37C H 0.096155 0.639205 0.260068 0.142 Uiso 0.5 1 calc R U P K 2
C38 C 0.4206(2) 0.27661(12) 0.42629(10) 0.0354(7) Uani 1 1 d . . . . .
C38D C 0.2043(16) 0.6595(8) 0.3377(6) 0.075(6) Uani 0.5 1 d D U P K 2
H38A H 0.232526 0.694240 0.334608 0.112 Uiso 0.5 1 calc R U P K 2
H38B H 0.136588 0.657636 0.338750 0.112 Uiso 0.5 1 calc R U P K 2
H38C H 0.237888 0.650005 0.363738 0.112 Uiso 0.5 1 calc R U P K 2
C39 C 0.4649(2) 0.27619(12) 0.39002(10) 0.0369(7) Uani 1 1 d . . . . .
C39D C 0.1685(11) 0.5690(5) 0.3056(8) 0.070(5) Uani 0.5 1 d D U P K 2
H39A H 0.202484 0.559901 0.331774 0.106 Uiso 0.5 1 calc R U P K 2
H39B H 0.101094 0.567609 0.306942 0.106 Uiso 0.5 1 calc R U P K 2
H39C H 0.173365 0.544950 0.281661 0.106 Uiso 0.5 1 calc R U P K 2
C40 C 0.5649(2) 0.29010(15) 0.39245(11) 0.0457(8) Uani 1 1 d . . . . .
H40A H 0.605832 0.301112 0.419245 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6036(2) 0.28799(16) 0.35714(12) 0.0494(9) Uani 1 1 d . . . . .
H41A H 0.671102 0.294985 0.359955 0.059 Uiso 1 1 calc R U . . .
C41D C 0.2583(9) 0.4407(6) 0.3558(6) 0.093(6) Uani 0.5 1 d D U P L 2
H41B H 0.281814 0.470872 0.376992 0.140 Uiso 0.5 1 calc R U P L 2
H41C H 0.227163 0.450656 0.329459 0.140 Uiso 0.5 1 calc R U P L 2
H41D H 0.212232 0.416575 0.366095 0.140 Uiso 0.5 1 calc R U P L 2
C42 C 0.5460(2) 0.27581(15) 0.31721(11) 0.0444(8) Uani 1 1 d . . . . .
C42D C 0.3876(11) 0.4005(5) 0.3907(3) 0.078(4) Uani 0.5 1 d D U P L 2
H42A H 0.409127 0.430851 0.411740 0.117 Uiso 0.5 1 calc R U P L 2
H42B H 0.339975 0.376452 0.400136 0.117 Uiso 0.5 1 calc R U P L 2
H42C H 0.442281 0.384632 0.387024 0.117 Uiso 0.5 1 calc R U P L 2
C43 C 0.4472(2) 0.26378(13) 0.31273(10) 0.0375(7) Uani 1 1 d . . . . .
C43D C 0.3087(14) 0.3686(5) 0.3152(5) 0.054(5) Uani 0.5 1 d D U P L 2
H43A H 0.363772 0.353423 0.310772 0.082 Uiso 0.5 1 calc R U P L 2
H43B H 0.262926 0.343971 0.325162 0.082 Uiso 0.5 1 calc R U P L 2
H43C H 0.277856 0.378053 0.288526 0.082 Uiso 0.5 1 calc R U P L 2
C44 C 0.4080(2) 0.25815(12) 0.34918(10) 0.0340(7) Uani 1 1 d . . . . .
C45 C 0.3118(2) 0.23167(12) 0.34531(10) 0.0328(7) Uani 1 1 d . . . . .
C45D C 0.9781(9) 0.4746(5) 0.4515(2) 0.068(5) Uani 0.5 1 d D U P M 2
H45A H 0.918898 0.478347 0.461096 0.101 Uiso 0.5 1 calc R U P M 2
H45B H 1.017463 0.458426 0.471921 0.101 Uiso 0.5 1 calc R U P M 2
H45C H 1.013466 0.508104 0.449106 0.101 Uiso 0.5 1 calc R U P M 2
C46 C 0.2748(2) 0.22884(12) 0.38110(10) 0.0329(7) Uani 1 1 d . . . . .
H46A H 0.212479 0.209555 0.378778 0.039 Uiso 1 1 calc R U . . .
C46D C 0.8982(14) 0.3896(5) 0.4134(7) 0.147(12) Uani 0.5 1 d D U P M 2
H46B H 0.838267 0.394052 0.422102 0.220 Uiso 0.5 1 calc R U P M 2
H46C H 0.883894 0.367178 0.386529 0.220 Uiso 0.5 1 calc R U P M 2
H46D H 0.936704 0.374570 0.434967 0.220 Uiso 0.5 1 calc R U P M 2
C47 C 0.0220(2) 0.11951(12) 0.25209(10) 0.0343(7) Uani 1 1 d . . . . .
C47D C 1.0482(5) 0.4367(5) 0.3947(3) 0.041(4) Uani 0.5 1 d D U P M 2
H47A H 1.081849 0.470341 0.391671 0.061 Uiso 0.5 1 calc R U P M 2
H47B H 1.087997 0.421992 0.416067 0.061 Uiso 0.5 1 calc R U P M 2
H47C H 1.035187 0.414600 0.367630 0.061 Uiso 0.5 1 calc R U P M 2
C48 C -0.0413(2) 0.11690(12) 0.21295(10) 0.0364(7) Uani 1 1 d . . . . .
C49 C -0.1411(2) 0.10816(13) 0.21117(11) 0.0393(7) Uani 1 1 d . . . . .
C50 C -0.1764(2) 0.09341(12) 0.24636(11) 0.0391(7) Uani 1 1 d . . . . .
C51 C -0.1134(2) 0.08445(12) 0.28211(11) 0.0378(7) Uani 1 1 d . . . . .
C52 C -0.0138(2) 0.09682(12) 0.28504(10) 0.0353(7) Uani 1 1 d . . . . .
C52D C 1.1489(12) 0.5243(3) -0.0371(6) 0.057(4) Uani 0.5 1 d D U P N 2
H52A H 1.084279 0.507382 -0.035975 0.085 Uiso 0.5 1 calc R U P N 2
H52B H 1.173085 0.504846 -0.058673 0.085 Uiso 0.5 1 calc R U P N 2
H52C H 1.191089 0.526311 -0.009624 0.085 Uiso 0.5 1 calc R U P N 2
C53 C 0.1190(2) 0.15050(12) 0.25735(10) 0.0328(7) Uani 1 1 d . . . . .
C53D C 1.2462(6) 0.6039(5) -0.0502(4) 0.058(3) Uani 0.5 1 d D U P N 2
H53A H 1.243962 0.638184 -0.057339 0.087 Uiso 0.5 1 calc R U P N 2
H53B H 1.288551 0.606103 -0.022655 0.087 Uiso 0.5 1 calc R U P N 2
H53C H 1.270547 0.584639 -0.071704 0.087 Uiso 0.5 1 calc R U P N 2
C54 C 0.1715(2) 0.17416(12) 0.29747(10) 0.0332(7) Uani 1 1 d . . . . .
H54A H 0.145521 0.167411 0.321584 0.040 Uiso 1 1 calc R U . . .
C54D C 1.0794(9) 0.5721(6) -0.0918(3) 0.062(3) Uani 0.5 1 d D U P N 2
H54B H 1.076243 0.605936 -0.099866 0.093 Uiso 0.5 1 calc R U P N 2
H54C H 1.104175 0.552326 -0.112855 0.093 Uiso 0.5 1 calc R U P N 2
H54D H 1.015248 0.554822 -0.090231 0.093 Uiso 0.5 1 calc R U P N 2
C55 C 0.2584(2) 0.20643(12) 0.30331(10) 0.0323(7) Uani 1 1 d . . . . .
C56 C 0.2937(2) 0.21987(12) 0.26664(10) 0.0338(7) Uani 1 1 d . . . . .
C56D C 1.3121(6) 0.8971(4) 0.0423(3) 0.0690(12) Uani 0.5 1 d D U P O 2
H56A H 1.301396 0.908730 0.070293 0.103 Uiso 0.5 1 calc R U P O 2
H56B H 1.336939 0.865502 0.043017 0.103 Uiso 0.5 1 calc R U P O 2
H56C H 1.358465 0.923124 0.034023 0.103 Uiso 0.5 1 calc R U P O 2
C57 C 0.3816(2) 0.25450(12) 0.27129(10) 0.0357(7) Uani 1 1 d . . . . .
C57D C 1.2293(10) 0.8698(6) -0.0341(3) 0.0690(12) Uani 0.5 1 d D U P O 2
H57A H 1.167291 0.864321 -0.053498 0.103 Uiso 0.5 1 calc R U P O 2
H57B H 1.274771 0.895455 -0.043117 0.103 Uiso 0.5 1 calc R U P O 2
H57C H 1.253245 0.837833 -0.034123 0.103 Uiso 0.5 1 calc R U P O 2
C58 C 0.3972(2) 0.28058(13) 0.23805(11) 0.0409(8) Uani 1 1 d . . . . .
C58D C 1.1839(10) 0.9394(3) 0.0113(5) 0.0690(12) Uani 0.5 1 d D U P O 2
H58A H 1.176608 0.950653 0.039982 0.103 Uiso 0.5 1 calc R U P O 2
H58B H 1.231304 0.964572 0.002872 0.103 Uiso 0.5 1 calc R U P O 2
H58C H 1.122367 0.935489 -0.008183 0.103 Uiso 0.5 1 calc R U P O 2
C59 C 0.3368(3) 0.26697(14) 0.19839(11) 0.0449(8) Uani 1 1 d . . . . .
H59A H 0.348476 0.285271 0.175805 0.054 Uiso 1 1 calc R U . . .
C60 C 0.2608(2) 0.22738(14) 0.19198(11) 0.0418(8) Uani 1 1 d . . . . .
H60A H 0.223788 0.216469 0.164366 0.050 Uiso 1 1 calc R U . . .
C60D C 0.7746(10) 0.9833(4) 0.0770(5) 0.060(4) Uani 0.5 1 d D U P P 2
H60B H 0.827064 0.981688 0.100189 0.090 Uiso 0.5 1 calc R U P P 2
H60C H 0.798207 0.983714 0.050627 0.090 Uiso 0.5 1 calc R U P P 2
H60D H 0.749214 1.014252 0.082826 0.090 Uiso 0.5 1 calc R U P P 2
C61 C 0.2367(2) 0.20241(12) 0.22605(10) 0.0352(7) Uani 1 1 d . . . . .
C61D C 0.6126(12) 0.9390(8) 0.0368(5) 0.115(9) Uani 0.5 1 d D U P P 2
H61A H 0.561912 0.909240 0.034305 0.173 Uiso 0.5 1 calc R U P P 2
H61B H 0.587093 0.969945 0.042549 0.173 Uiso 0.5 1 calc R U P P 2
H61C H 0.636086 0.939407 0.010351 0.173 Uiso 0.5 1 calc R U P P 2
C62 C 0.1532(2) 0.16376(12) 0.22149(10) 0.0348(7) Uani 1 1 d . . . . .
C62D C 0.6580(12) 0.9366(6) 0.1144(4) 0.079(4) Uani 0.5 1 d D U P P 2
H62A H 0.710552 0.935120 0.137568 0.119 Uiso 0.5 1 calc R U P P 2
H62B H 0.632846 0.967646 0.119962 0.119 Uiso 0.5 1 calc R U P P 2
H62C H 0.607092 0.906945 0.111979 0.119 Uiso 0.5 1 calc R U P P 2
C63 C 0.0024(2) 0.11838(13) 0.17539(10) 0.0375(7) Uani 1 1 d . . . . .
C64 C 0.1010(2) 0.13736(13) 0.18050(10) 0.0368(7) Uani 1 1 d . . . . .
C64D C 0.3178(7) 0.7325(5) 0.0369(3) 0.0838(13) Uani 0.5 1 d D U P Q 2
H64A H 0.252464 0.734902 0.039855 0.126 Uiso 0.5 1 calc R U P Q 2
H64B H 0.347237 0.763481 0.027222 0.126 Uiso 0.5 1 calc R U P Q 2
H64C H 0.316300 0.703095 0.016247 0.126 Uiso 0.5 1 calc R U P Q 2
C65 C 0.1480(3) 0.12661(13) 0.14741(10) 0.0407(8) Uani 1 1 d . . . . .
H65A H 0.215059 0.138405 0.151693 0.049 Uiso 1 1 calc R U . . .
C65D C 0.3715(14) 0.7697(6) 0.1134(5) 0.0838(13) Uani 0.5 1 d D U P Q 2
H65B H 0.409265 0.765297 0.140481 0.126 Uiso 0.5 1 calc R U P Q 2
H65C H 0.397480 0.802432 0.105307 0.126 Uiso 0.5 1 calc R U P Q 2
H65D H 0.304914 0.768972 0.116005 0.126 Uiso 0.5 1 calc R U P Q 2
C66 C 0.1009(2) 0.09954(13) 0.10876(10) 0.0417(8) Uani 1 1 d D . . . .
C66D C 0.3332(7) 0.6760(4) 0.0936(4) 0.0838(13) Uani 0.5 1 d D U P Q 2
H66A H 0.370808 0.672205 0.120866 0.126 Uiso 0.5 1 calc R U P Q 2
H66B H 0.266931 0.676415 0.096208 0.126 Uiso 0.5 1 calc R U P Q 2
H66C H 0.334676 0.647491 0.072584 0.126 Uiso 0.5 1 calc R U P Q 2
C67 C 0.0022(3) 0.08412(14) 0.10307(11) 0.0458(8) Uani 1 1 d . . . . .
H67A H -0.032864 0.067194 0.076416 0.055 Uiso 1 1 calc R U . . .
C68 C -0.0459(3) 0.09300(14) 0.13560(11) 0.0432(8) Uani 1 1 d . . . . .
H68A H -0.113149 0.081632 0.130790 0.052 Uiso 1 1 calc R U . . .
C68D C 0.5193(9) 0.4529(4) 0.1160(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H68B H 0.553149 0.441362 0.094352 0.149 Uiso 0.5 1 calc R U P R 2
H68C H 0.495413 0.424069 0.129686 0.149 Uiso 0.5 1 calc R U P R 2
H68D H 0.465433 0.467409 0.102769 0.149 Uiso 0.5 1 calc R U P R 2
C69 C -0.2083(2) 0.12261(15) 0.17586(11) 0.0453(8) Uani 1 1 d . . . . .
C69D C 0.5335(11) 0.5106(7) 0.1820(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H69A H 0.577111 0.536500 0.203193 0.149 Uiso 0.5 1 calc R U P R 2
H69B H 0.479580 0.525040 0.168786 0.149 Uiso 0.5 1 calc R U P R 2
H69C H 0.509560 0.481701 0.195703 0.149 Uiso 0.5 1 calc R U P R 2
C70 C -0.1919(3) 0.17237(17) 0.16654(12) 0.0544(10) Uani 1 1 d . . . . .
H70A H -0.131897 0.193833 0.178125 0.065 Uiso 1 1 calc R U . . .
C70D C 0.6716(8) 0.4701(5) 0.1706(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H70B H 0.714822 0.496387 0.191569 0.149 Uiso 0.5 1 calc R U P R 2
H70C H 0.646925 0.441736 0.184645 0.149 Uiso 0.5 1 calc R U P R 2
H70D H 0.706418 0.457975 0.149602 0.149 Uiso 0.5 1 calc R U P R 2
C71 C -0.2609(4) 0.1910(2) 0.14084(14) 0.0739(14) Uani 1 1 d . . . . .
H71A H -0.248145 0.225275 0.135730 0.089 Uiso 1 1 calc R U . . .
C72 C -0.3481(4) 0.1609(3) 0.12243(14) 0.0852(18) Uani 1 1 d D . . . .
C73 C -0.3623(3) 0.1107(3) 0.12918(14) 0.0831(18) Uani 1 1 d . . . . .
H73A H -0.420482 0.088745 0.115708 0.100 Uiso 1 1 calc R U . . .
C74 C -0.2935(3) 0.0917(2) 0.15520(13) 0.0627(11) Uani 1 1 d . . . . .
H74A H -0.305123 0.056823 0.158875 0.075 Uiso 1 1 calc R U . . .
C75 C -0.2810(2) 0.08696(13) 0.24684(11) 0.0417(8) Uani 1 1 d . . . . .
C76 C -0.3257(3) 0.12906(15) 0.24814(12) 0.0469(8) Uani 1 1 d . . . . .
H76A H -0.290111 0.161606 0.246864 0.056 Uiso 1 1 calc R U . . .
C77 C -0.4198(3) 0.12439(15) 0.25123(13) 0.0510(9) Uani 1 1 d . . . . .
H77A H -0.447684 0.153901 0.252318 0.061 Uiso 1 1 calc R U . . .
C78 C -0.4755(3) 0.07784(16) 0.25280(13) 0.0533(9) Uani 1 1 d D . . . .
C79 C -0.4315(3) 0.03579(16) 0.25043(14) 0.0547(10) Uani 1 1 d . . . . .
H79A H -0.467682 0.003156 0.250957 0.066 Uiso 1 1 calc R U . . .
C80 C -0.3358(3) 0.04019(14) 0.24731(13) 0.0486(9) Uani 1 1 d . . . . .
H80A H -0.308072 0.010664 0.245502 0.058 Uiso 1 1 calc R U . . .
C81 C -0.1556(2) 0.06480(13) 0.31723(11) 0.0398(7) Uani 1 1 d . . . . .
C82 C -0.2011(3) 0.09536(14) 0.34127(12) 0.0480(9) Uani 1 1 d . . . . .
H82A H -0.201674 0.129319 0.335965 0.058 Uiso 1 1 calc R U . . .
C83 C -0.2449(3) 0.07743(15) 0.37240(13) 0.0532(9) Uani 1 1 d . . . . .
H83A H -0.273905 0.099454 0.388523 0.064 Uiso 1 1 calc R U . . .
C84 C -0.2475(3) 0.02828(16) 0.38067(13) 0.0563(10) Uani 1 1 d D . . . .
C85 C -0.2006(3) -0.00177(15) 0.35759(13) 0.0560(10) Uani 1 1 d . . . . .
H85A H -0.199803 -0.035622 0.363175 0.067 Uiso 1 1 calc R U . . .
C86 C -0.1547(3) 0.01627(14) 0.32645(12) 0.0470(8) Uani 1 1 d . . . . .
H86A H -0.122375 -0.005147 0.311469 0.056 Uiso 1 1 calc R U . . .
C87 C 0.0552(2) 0.08512(12) 0.32123(10) 0.0361(7) Uani 1 1 d . . . . .
C88 C 0.0518(2) 0.09834(12) 0.36326(10) 0.0389(7) Uani 1 1 d . . . . .
H88A H -0.001307 0.111608 0.370009 0.047 Uiso 1 1 calc R U . . .
C89 C 0.1242(3) 0.09256(13) 0.39553(11) 0.0440(8) Uani 1 1 d . . . . .
H89A H 0.120108 0.102626 0.423905 0.053 Uiso 1 1 calc R U . . .
C90 C 0.2023(2) 0.07251(14) 0.38757(11) 0.0446(8) Uani 1 1 d D . . . .
C91 C 0.2022(3) 0.05605(14) 0.34560(11) 0.0453(8) Uani 1 1 d . . . . .
H91A H 0.252506 0.040045 0.339115 0.054 Uiso 1 1 calc R U . . .
C92 C 0.1314(2) 0.06221(13) 0.31314(11) 0.0409(8) Uani 1 1 d . . . . .
H92A H 0.134290 0.050762 0.284868 0.049 Uiso 1 1 calc R U . . .
C93 C -0.0382(2) 0.27545(12) 0.29685(11) 0.0431(8) Uani 1 1 d D . . . .
C94 C 0.0328(8) 0.2758(5) 0.2669(3) 0.033(3) Uani 0.5 1 d D U P S 1
H94A H 0.088609 0.302827 0.278130 0.049 Uiso 0.5 1 calc R U P S 1
H94B H 0.053319 0.242985 0.264440 0.049 Uiso 0.5 1 calc R U P S 1
H94C H 0.001798 0.281978 0.239029 0.049 Uiso 0.5 1 calc R U P S 1
C94A C 0.0372(13) 0.2810(9) 0.2689(6) 0.097(9) Uani 0.5 1 d D U P S 2
H94D H 0.089044 0.309551 0.281774 0.146 Uiso 0.5 1 calc R U P S 2
H94E H 0.063127 0.249720 0.266367 0.146 Uiso 0.5 1 calc R U P S 2
H94F H 0.007551 0.287275 0.240902 0.146 Uiso 0.5 1 calc R U P S 2
C95 C -0.1253(9) 0.2334(4) 0.2795(4) 0.037(4) Uani 0.5 1 d D U P S 1
H95A H -0.105175 0.200425 0.277682 0.055 Uiso 0.5 1 calc R U P S 1
H95B H -0.171192 0.233804 0.298241 0.055 Uiso 0.5 1 calc R U P S 1
H95C H -0.155531 0.239023 0.251288 0.055 Uiso 0.5 1 calc R U P S 1
C95A C -0.1193(12) 0.2310(6) 0.2771(7) 0.083(9) Uani 0.5 1 d D U P S 2
H95D H -0.149078 0.237130 0.249036 0.125 Uiso 0.5 1 calc R U P S 2
H95E H -0.093727 0.199621 0.274665 0.125 Uiso 0.5 1 calc R U P S 2
H95F H -0.167203 0.227781 0.294980 0.125 Uiso 0.5 1 calc R U P S 2
C96 C -0.0726(7) 0.3262(3) 0.2991(3) 0.023(2) Uani 0.5 1 d D U P S 1
H96A H -0.017854 0.353872 0.310213 0.035 Uiso 0.5 1 calc R U P S 1
H96B H -0.103090 0.331246 0.270833 0.035 Uiso 0.5 1 calc R U P S 1
H96C H -0.118751 0.326026 0.317786 0.035 Uiso 0.5 1 calc R U P S 1
C96A C -0.0803(15) 0.3242(5) 0.2992(7) 0.099(8) Uani 0.5 1 d D U P S 2
H96D H -0.029329 0.353284 0.311771 0.149 Uiso 0.5 1 calc R U P S 2
H96E H -0.109206 0.329443 0.270696 0.149 Uiso 0.5 1 calc R U P S 2
H96F H -0.129185 0.321045 0.316548 0.149 Uiso 0.5 1 calc R U P S 2
C97 C -0.2513(4) 0.2212(2) 0.50927(18) 0.0940(18) Uani 1 1 d D . . . .
C98 C -0.2975(9) 0.2576(6) 0.4845(4) 0.121(2) Uani 0.5 1 d D U P A 1
H98A H -0.253272 0.290280 0.488662 0.182 Uiso 0.5 1 calc R U P A 1
H98B H -0.313275 0.243943 0.454512 0.182 Uiso 0.5 1 calc R U P A 1
H98C H -0.356040 0.262543 0.494234 0.182 Uiso 0.5 1 calc R U P A 1
C98A C -0.3114(8) 0.2292(6) 0.4679(3) 0.121(2) Uani 0.5 1 d D U P A 2
H98D H -0.306603 0.203348 0.445294 0.182 Uiso 0.5 1 calc R U P A 2
H98E H -0.378348 0.226387 0.470660 0.182 Uiso 0.5 1 calc R U P A 2
H98F H -0.288063 0.262999 0.461076 0.182 Uiso 0.5 1 calc R U P A 2
C99 C -0.2405(10) 0.2439(6) 0.5571(3) 0.121(2) Uani 0.5 1 d D U P A 1
H99A H -0.210546 0.221821 0.575321 0.182 Uiso 0.5 1 calc R U P A 1
H99B H -0.200553 0.277884 0.562401 0.182 Uiso 0.5 1 calc R U P A 1
H99C H -0.303787 0.246078 0.563105 0.182 Uiso 0.5 1 calc R U P A 1
C99A C -0.2538(10) 0.2598(5) 0.5470(4) 0.121(2) Uani 0.5 1 d D U P A 2
H99D H -0.213756 0.252367 0.572407 0.182 Uiso 0.5 1 calc R U P A 2
H99E H -0.229412 0.294075 0.541486 0.182 Uiso 0.5 1 calc R U P A 2
H99F H -0.319697 0.257463 0.551069 0.182 Uiso 0.5 1 calc R U P A 2
C100 C -0.3105(10) 0.1680(4) 0.5065(6) 0.121(2) Uani 0.5 1 d D U P A 1
H10V H -0.273457 0.147609 0.523759 0.182 Uiso 0.5 1 calc R U P A 1
H10W H -0.369397 0.170499 0.516775 0.182 Uiso 0.5 1 calc R U P A 1
H10X H -0.326631 0.151899 0.477052 0.182 Uiso 0.5 1 calc R U P A 1
C101 C -0.0179(3) 0.11120(18) 0.63544(14) 0.0706(13) Uani 1 1 d D . . . .
C102 C -0.1055(7) 0.1340(5) 0.6349(4) 0.0998(19) Uani 0.5 1 d D U P B 1
H10D H -0.137963 0.133268 0.605622 0.150 Uiso 0.5 1 calc R U P B 1
H10E H -0.148601 0.114373 0.649903 0.150 Uiso 0.5 1 calc R U P B 1
H10F H -0.087241 0.169158 0.648732 0.150 Uiso 0.5 1 calc R U P B 1
C103 C 0.0375(7) 0.1108(5) 0.6803(3) 0.0998(19) Uani 0.5 1 d D U P B 1
H10G H 0.093967 0.095549 0.678789 0.150 Uiso 0.5 1 calc R U P B 1
H10H H 0.057646 0.145679 0.694706 0.150 Uiso 0.5 1 calc R U P B 1
H10I H -0.003714 0.090894 0.695877 0.150 Uiso 0.5 1 calc R U P B 1
C104 C -0.0478(10) 0.0537(3) 0.6170(4) 0.0998(19) Uani 0.5 1 d D U P B 1
H10J H 0.009472 0.038676 0.617341 0.150 Uiso 0.5 1 calc R U P B 1
H10K H -0.088325 0.036034 0.634171 0.150 Uiso 0.5 1 calc R U P B 1
H10L H -0.083448 0.050228 0.587923 0.150 Uiso 0.5 1 calc R U P B 1
C105 C 0.5926(3) 0.16823(16) 0.65925(12) 0.0578(10) Uani 1 1 d D . . . .
C106 C 0.5924(17) 0.1921(10) 0.7041(3) 0.067(6) Uani 0.5 1 d D U P C 1
H10M H 0.600507 0.229084 0.705245 0.100 Uiso 0.5 1 calc R U P C 1
H10N H 0.531443 0.178936 0.711823 0.100 Uiso 0.5 1 calc R U P C 1
H10O H 0.644953 0.183590 0.723923 0.100 Uiso 0.5 1 calc R U P C 1
C107 C 0.580(2) 0.1103(3) 0.6563(9) 0.100(10) Uani 0.5 1 d D U P C 1
H10P H 0.580421 0.095889 0.627409 0.150 Uiso 0.5 1 calc R U P C 1
H10Q H 0.632540 0.101269 0.675810 0.150 Uiso 0.5 1 calc R U P C 1
H10R H 0.519030 0.096616 0.663709 0.150 Uiso 0.5 1 calc R U P C 1
C108 C 0.6891(9) 0.1896(11) 0.6482(7) 0.080(7) Uani 0.5 1 d D U P C 1
H10S H 0.697321 0.226651 0.650044 0.119 Uiso 0.5 1 calc R U P C 1
H10T H 0.741081 0.180582 0.667992 0.119 Uiso 0.5 1 calc R U P C 1
H10U H 0.690367 0.175233 0.619402 0.119 Uiso 0.5 1 calc R U P C 1
C109 C 0.6631(3) 0.41713(18) 0.52059(13) 0.0757(15) Uani 1 1 d D . . . .
C110 C 0.6015(8) 0.4604(4) 0.5250(4) 0.108(2) Uani 0.5 1 d D U P D 1
H11E H 0.553654 0.457687 0.499029 0.162 Uiso 0.5 1 calc R U P D 1
H11F H 0.569302 0.456364 0.548841 0.162 Uiso 0.5 1 calc R U P D 1
H11G H 0.643654 0.493730 0.529846 0.162 Uiso 0.5 1 calc R U P D 1
C111 C 0.7329(8) 0.4255(6) 0.5621(3) 0.108(2) Uani 0.5 1 d D U P D 1
H11H H 0.698542 0.417200 0.584594 0.162 Uiso 0.5 1 calc R U P D 1
H11I H 0.780339 0.403677 0.560581 0.162 Uiso 0.5 1 calc R U P D 1
H11J H 0.765327 0.461147 0.568124 0.162 Uiso 0.5 1 calc R U P D 1
C112 C 0.6998(10) 0.4275(5) 0.4811(3) 0.108(2) Uani 0.5 1 d D U P D 1
H11K H 0.646270 0.420338 0.456878 0.162 Uiso 0.5 1 calc R U P D 1
H11L H 0.731012 0.463217 0.484187 0.162 Uiso 0.5 1 calc R U P D 1
H11M H 0.746023 0.405746 0.476644 0.162 Uiso 0.5 1 calc R U P D 1
C113 C 0.660(2) 0.2977(7) 0.2732(9) 0.063(3) Uani 0.5 1 d . U P T 1
H11N H 0.713275 0.279223 0.272944 0.075 Uiso 0.5 1 calc R U P T 1
H11O H 0.680952 0.328573 0.294187 0.075 Uiso 0.5 1 calc R U P T 1
C13B C 0.657(2) 0.3124(7) 0.2745(9) 0.063(3) Uani 0.5 1 d . U P T 2
H13A H 0.694481 0.328342 0.302665 0.075 Uiso 0.5 1 calc R U P T 2
H13B H 0.702036 0.297728 0.259335 0.075 Uiso 0.5 1 calc R U P T 2
C114 C 0.6210(7) 0.3116(4) 0.2272(3) 0.0731(18) Uani 0.5 1 d . U P T 1
H11P H 0.673724 0.334819 0.219511 0.088 Uiso 0.5 1 calc R U P T 1
H11Q H 0.607938 0.279946 0.207059 0.088 Uiso 0.5 1 calc R U P T 1
C14B C 0.6309(7) 0.3484(4) 0.2547(3) 0.0731(18) Uani 0.5 1 d . U P T 2
H14B H 0.682402 0.362810 0.240557 0.088 Uiso 0.5 1 calc R U P T 2
H14H H 0.620948 0.375737 0.275186 0.088 Uiso 0.5 1 calc R U P T 2
C115 C 0.533(3) 0.3356(14) 0.2199(13) 0.062(3) Uani 0.5 1 d . U P T 1
H12Z H 0.554124 0.372905 0.223322 0.075 Uiso 0.5 1 calc R U P T 1
H13Q H 0.499173 0.324738 0.190249 0.075 Uiso 0.5 1 calc R U P T 1
C15B C 0.540(3) 0.3298(14) 0.2220(13) 0.062(3) Uani 0.5 1 d . U P T 2
H15B H 0.529646 0.354711 0.202030 0.075 Uiso 0.5 1 calc R U P T 2
H15C H 0.541038 0.296815 0.205892 0.075 Uiso 0.5 1 calc R U P T 2
C116 C 0.1602(3) 0.08750(14) 0.07538(11) 0.0500(9) Uani 1 1 d D . . . .
C117 C 0.2343(14) 0.0562(8) 0.0924(6) 0.129(10) Uani 0.5 1 d D U P E 1
H11R H 0.276539 0.075286 0.118050 0.194 Uiso 0.5 1 calc R U P E 1
H11S H 0.201532 0.024043 0.098901 0.194 Uiso 0.5 1 calc R U P E 1
H11T H 0.272264 0.049380 0.071069 0.194 Uiso 0.5 1 calc R U P E 1
C118 C 0.2124(16) 0.1377(5) 0.0651(7) 0.118(10) Uani 0.5 1 d D U P E 1
H11U H 0.165425 0.157878 0.054200 0.177 Uiso 0.5 1 calc R U P E 1
H11V H 0.254817 0.156617 0.090742 0.177 Uiso 0.5 1 calc R U P E 1
H11W H 0.250142 0.130501 0.043785 0.177 Uiso 0.5 1 calc R U P E 1
C119 C 0.0943(13) 0.0575(8) 0.0352(5) 0.117(10) Uani 0.5 1 d D U P E 1
H11X H 0.046825 0.077329 0.024245 0.176 Uiso 0.5 1 calc R U P E 1
H11Y H 0.132434 0.050618 0.013965 0.176 Uiso 0.5 1 calc R U P E 1
H11Z H 0.061701 0.025280 0.041798 0.176 Uiso 0.5 1 calc R U P E 1
C120 C -0.4309(4) 0.1833(3) 0.09921(17) 0.118(3) Uani 1 1 d D . . . .
C121 C -0.5052(9) 0.1809(7) 0.1276(4) 0.138(3) Uani 0.5 1 d D U P F 1
H12E H -0.475184 0.198929 0.155730 0.207 Uiso 0.5 1 calc R U P F 1
H12F H -0.557948 0.196854 0.115385 0.207 Uiso 0.5 1 calc R U P F 1
H12G H -0.529961 0.145354 0.129745 0.207 Uiso 0.5 1 calc R U P F 1
C122 C -0.3963(10) 0.2399(4) 0.0946(5) 0.138(3) Uani 0.5 1 d D U P F 1
H12H H -0.370485 0.259399 0.122588 0.207 Uiso 0.5 1 calc R U P F 1
H12I H -0.346421 0.242282 0.077731 0.207 Uiso 0.5 1 calc R U P F 1
H12J H -0.450275 0.253722 0.080550 0.207 Uiso 0.5 1 calc R U P F 1
C123 C -0.4690(11) 0.1568(6) 0.0550(3) 0.138(3) Uani 0.5 1 d D U P F 1
H12K H -0.417610 0.160002 0.038950 0.207 Uiso 0.5 1 calc R U P F 1
H12L H -0.493038 0.120811 0.055830 0.207 Uiso 0.5 1 calc R U P F 1
H12M H -0.521025 0.172310 0.041471 0.207 Uiso 0.5 1 calc R U P F 1
C124 C -0.5803(3) 0.07520(17) 0.25745(14) 0.0696(12) Uani 1 1 d D . . . .
C125 C -0.6389(8) 0.0839(4) 0.2154(3) 0.0779(13) Uani 0.5 1 d D U P G 1
H12N H -0.632004 0.058828 0.192698 0.117 Uiso 0.5 1 calc R U P G 1
H12O H -0.706420 0.080394 0.217318 0.117 Uiso 0.5 1 calc R U P G 1
H12P H -0.615671 0.118163 0.209388 0.117 Uiso 0.5 1 calc R U P G 1
C126 C -0.6209(9) 0.0219(4) 0.2678(4) 0.0779(13) Uani 0.5 1 d D U P G 1
H12Q H -0.615514 -0.004255 0.245585 0.117 Uiso 0.5 1 calc R U P G 1
H12R H -0.584649 0.016329 0.294906 0.117 Uiso 0.5 1 calc R U P G 1
H12S H -0.688320 0.019868 0.269584 0.117 Uiso 0.5 1 calc R U P G 1
C127 C -0.5906(9) 0.1142(5) 0.2930(3) 0.0779(13) Uani 0.5 1 d D U P G 1
H12T H -0.553048 0.108406 0.319753 0.117 Uiso 0.5 1 calc R U P G 1
H12U H -0.567262 0.148444 0.287153 0.117 Uiso 0.5 1 calc R U P G 1
H12V H -0.658011 0.110675 0.295083 0.117 Uiso 0.5 1 calc R U P G 1
C128 C -0.3009(4) 0.00816(18) 0.41460(16) 0.0862(16) Uani 1 1 d D . . . .
C129 C -0.3150(13) -0.0487(3) 0.4132(5) 0.0919(15) Uani 0.5 1 d D U P H 1
H12W H -0.339894 -0.064918 0.384064 0.138 Uiso 0.5 1 calc R U P H 1
H12X H -0.253612 -0.058390 0.423745 0.138 Uiso 0.5 1 calc R U P H 1
H12Y H -0.360501 -0.059771 0.430886 0.138 Uiso 0.5 1 calc R U P H 1
C130 C -0.4076(6) 0.0180(5) 0.4007(4) 0.0919(15) Uani 0.5 1 d D U P H 1
H13C H -0.435695 -0.000204 0.372395 0.138 Uiso 0.5 1 calc R U P H 1
H13D H -0.446215 0.005671 0.420710 0.138 Uiso 0.5 1 calc R U P H 1
H13R H -0.405985 0.054410 0.400445 0.138 Uiso 0.5 1 calc R U P H 1
C131 C -0.2629(9) 0.0368(4) 0.4577(2) 0.0919(15) Uani 0.5 1 d D U P H 1
H13E H -0.255646 0.073320 0.456129 0.138 Uiso 0.5 1 calc R U P H 1
H13F H -0.307544 0.027262 0.476141 0.138 Uiso 0.5 1 calc R U P H 1
H13G H -0.200655 0.028644 0.469000 0.138 Uiso 0.5 1 calc R U P H 1
C132 C 0.2881(3) 0.07003(15) 0.42289(12) 0.0563(10) Uani 1 1 d D . . . .
C133 C 0.3782(7) 0.1033(4) 0.4157(4) 0.0704(12) Uani 0.5 1 d D U P U 1
H13H H 0.367970 0.138226 0.415077 0.106 Uiso 0.5 1 calc R U P U 1
H13I H 0.431780 0.102498 0.438649 0.106 Uiso 0.5 1 calc R U P U 1
H13J H 0.392751 0.090405 0.388769 0.106 Uiso 0.5 1 calc R U P U 1
C33B C 0.3693(7) 0.1142(4) 0.4208(4) 0.0704(12) Uani 0.5 1 d D . P U 2
H33E H 0.386003 0.110674 0.392920 0.106 Uiso 0.5 1 calc R U P U 2
H33F H 0.347913 0.146576 0.425797 0.106 Uiso 0.5 1 calc R U P U 2
H33G H 0.425476 0.113526 0.442473 0.106 Uiso 0.5 1 calc R U P U 2
C134 C 0.2712(10) 0.0909(4) 0.4667(3) 0.0704(12) Uani 0.5 1 d D U P U 1
H13K H 0.213607 0.070375 0.472470 0.106 Uiso 0.5 1 calc R U P U 1
H13L H 0.326372 0.089149 0.488522 0.106 Uiso 0.5 1 calc R U P U 1
H13M H 0.262938 0.126219 0.466711 0.106 Uiso 0.5 1 calc R U P U 1
C34B C 0.2640(10) 0.0768(4) 0.4666(3) 0.0704(12) Uani 0.5 1 d D . P U 2
H34D H 0.241504 0.108869 0.471047 0.106 Uiso 0.5 1 calc R U P U 2
H34E H 0.213796 0.048554 0.468932 0.106 Uiso 0.5 1 calc R U P U 2
H34F H 0.321239 0.077217 0.488066 0.106 Uiso 0.5 1 calc R U P U 2
C135 C 0.2996(8) 0.0148(3) 0.4242(3) 0.0704(12) Uani 0.5 1 d D U P U 1
H13N H 0.240349 -0.005260 0.428842 0.106 Uiso 0.5 1 calc R U P U 1
H13O H 0.313380 0.001068 0.397333 0.106 Uiso 0.5 1 calc R U P U 1
H13P H 0.352409 0.013161 0.447213 0.106 Uiso 0.5 1 calc R U P U 1
C35B C 0.3236(7) 0.0201(3) 0.4151(3) 0.0704(12) Uani 0.5 1 d D . P U 2
H35E H 0.338686 0.016442 0.386878 0.106 Uiso 0.5 1 calc R U P U 2
H35F H 0.381078 0.020281 0.436273 0.106 Uiso 0.5 1 calc R U P U 2
H35G H 0.273636 -0.008382 0.417140 0.106 Uiso 0.5 1 calc R U P U 2
C136 C 0.7627(2) 0.63408(12) 0.27031(11) 0.0379(7) Uani 1 1 d . . . . .
C137 C 0.6768(2) 0.64677(12) 0.27876(11) 0.0381(7) Uani 1 1 d . . . . .
C138 C 0.6102(2) 0.61068(12) 0.29165(11) 0.0396(7) Uani 1 1 d . . . . .
C139 C 0.6357(2) 0.56558(13) 0.30355(12) 0.0415(8) Uani 1 1 d . . . . .
C140 C 0.7269(2) 0.55510(13) 0.29988(12) 0.0413(8) Uani 1 1 d . . . . .
C141 C 0.7825(2) 0.58522(12) 0.27677(11) 0.0381(7) Uani 1 1 d . . . . .
C142 C 0.8334(2) 0.67221(12) 0.25650(11) 0.0378(7) Uani 1 1 d . . . . .
C143 C 0.8096(2) 0.69573(13) 0.22080(11) 0.0421(8) Uani 1 1 d . . . . .
H14C H 0.745414 0.688670 0.205534 0.051 Uiso 1 1 calc R U . . .
C144 C 0.8768(3) 0.72883(14) 0.20728(12) 0.0469(8) Uani 1 1 d . . . . .
H14D H 0.858488 0.743305 0.182342 0.056 Uiso 1 1 calc R U . . .
C145 C 0.9705(3) 0.74164(15) 0.22905(12) 0.0515(9) Uani 1 1 d D . . . .
C146 C 0.9938(3) 0.71983(15) 0.26566(12) 0.0503(9) Uani 1 1 d . . . . .
H14E H 1.057107 0.728578 0.281828 0.060 Uiso 1 1 calc R U . . .
C147 C 0.9267(2) 0.68574(13) 0.27890(12) 0.0436(8) Uani 1 1 d . . . . .
H14F H 0.944902 0.671284 0.303855 0.052 Uiso 1 1 calc R U . . .
C148 C 0.6592(2) 0.69904(12) 0.27312(11) 0.0384(7) Uani 1 1 d . . . . .
C149 C 0.5880(3) 0.70824(13) 0.24161(12) 0.0447(8) Uani 1 1 d . . . . .
H14G H 0.542072 0.680602 0.225569 0.054 Uiso 1 1 calc R U . . .
C150 C 0.5834(3) 0.75757(14) 0.23327(12) 0.0491(9) Uani 1 1 d . . . . .
H15D H 0.534138 0.762894 0.211540 0.059 Uiso 1 1 calc R U . . .
C151 C 0.6491(3) 0.79920(13) 0.25602(12) 0.0478(9) Uani 1 1 d D . . . .
C152 C 0.7158(3) 0.78959(13) 0.28942(12) 0.0481(9) Uani 1 1 d . . . . .
H15E H 0.758693 0.817349 0.306907 0.058 Uiso 1 1 calc R U . . .
C153 C 0.7211(3) 0.74091(13) 0.29776(11) 0.0419(8) Uani 1 1 d . . . . .
H15F H 0.767769 0.735814 0.320685 0.050 Uiso 1 1 calc R U . . .
C154 C 0.5106(2) 0.61875(12) 0.29246(11) 0.0398(7) Uani 1 1 d . . . . .
C155 C 0.4901(2) 0.65420(13) 0.32154(11) 0.0399(7) Uani 1 1 d . . . . .
H15G H 0.540891 0.677220 0.340065 0.048 Uiso 1 1 calc R U . . .
C156 C 0.3954(2) 0.65660(14) 0.32402(12) 0.0451(8) Uani 1 1 d . . . . .
H15H H 0.382835 0.681240 0.344302 0.054 Uiso 1 1 calc R U . . .
C157 C 0.3198(2) 0.62381(14) 0.29754(12) 0.0458(8) Uani 1 1 d D . . . .
C158 C 0.3409(3) 0.58966(15) 0.26737(12) 0.0500(9) Uani 1 1 d . . . . .
H15I H 0.290129 0.567612 0.248036 0.060 Uiso 1 1 calc R U . . .
C159 C 0.4335(3) 0.58703(14) 0.26485(12) 0.0465(8) Uani 1 1 d . . . . .
H15J H 0.445550 0.563091 0.243867 0.056 Uiso 1 1 calc R U . . .
C160 C 0.5639(2) 0.52712(13) 0.31664(12) 0.0432(8) Uani 1 1 d . . . . .
C161 C 0.5188(3) 0.53840(14) 0.34968(12) 0.0457(8) Uani 1 1 d . . . . .
H16A H 0.535914 0.571122 0.365841 0.055 Uiso 1 1 calc R U . . .
C162 C 0.4493(3) 0.50249(14) 0.35921(13) 0.0483(9) Uani 1 1 d . . . . .
H16B H 0.419753 0.510983 0.382127 0.058 Uiso 1 1 calc R U . . .
C163 C 0.4210(3) 0.45416(13) 0.33635(13) 0.0474(9) Uani 1 1 d D . . . .
C164 C 0.4673(3) 0.44278(14) 0.30394(13) 0.0492(9) Uani 1 1 d . . . . .
H16C H 0.450803 0.409862 0.288095 0.059 Uiso 1 1 calc R U . . .
C165 C 0.5374(3) 0.47865(13) 0.29423(13) 0.0487(9) Uani 1 1 d . . . . .
H16D H 0.568005 0.469890 0.271744 0.058 Uiso 1 1 calc R U . . .
C166 C 0.7730(2) 0.51814(13) 0.32263(12) 0.0418(8) Uani 1 1 d . . . . .
C167 C 0.7472(3) 0.50249(15) 0.35951(13) 0.0520(9) Uani 1 1 d . . . . .
H16E H 0.690071 0.509960 0.367027 0.062 Uiso 1 1 calc R U . . .
C168 C 0.8030(3) 0.47651(16) 0.38511(13) 0.0555(10) Uani 1 1 d . . . . .
H16F H 0.782083 0.465257 0.409219 0.067 Uiso 1 1 calc R U . . .
C169 C 0.8894(3) 0.46637(14) 0.37644(11) 0.0479(9) Uani 1 1 d D . . . .
C170 C 0.9142(3) 0.48086(13) 0.34001(11) 0.0415(8) Uani 1 1 d . . . . .
H17E H 0.972867 0.474394 0.333527 0.050 Uiso 1 1 calc R U . . .
C171 C 0.8564(2) 0.50489(12) 0.31179(11) 0.0394(7) Uani 1 1 d . . . . .
C172 C 0.8528(2) 0.56184(12) 0.25762(11) 0.0377(7) Uani 1 1 d . . . . .
C173 C 0.8835(2) 0.51961(12) 0.27294(11) 0.0364(7) Uani 1 1 d . . . . .
C174 C 0.9385(2) 0.49163(12) 0.24946(10) 0.0364(7) Uani 1 1 d . . . . .
C175 C 0.9539(3) 0.44218(13) 0.25649(11) 0.0442(8) Uani 1 1 d . . . . .
H17F H 0.927740 0.426384 0.277728 0.053 Uiso 1 1 calc R U . . .
C176 C 1.0056(3) 0.41713(13) 0.23324(12) 0.0472(9) Uani 1 1 d . . . . .
H17G H 1.011618 0.383352 0.237392 0.057 Uiso 1 1 calc R U . . .
C177 C 1.0498(3) 0.44008(13) 0.20343(11) 0.0408(8) Uani 1 1 d . . . . .
C178 C 1.0395(2) 0.48868(12) 0.19595(10) 0.0349(7) Uani 1 1 d . . . . .
C179 C 0.9740(2) 0.51174(11) 0.21553(10) 0.0335(7) Uani 1 1 d . . . . .
C180 C 0.9381(2) 0.55365(12) 0.19936(10) 0.0347(7) Uani 1 1 d . . . . .
C181 C 0.8780(2) 0.57641(12) 0.22001(11) 0.0383(7) Uani 1 1 d . . . . .
H18E H 0.852028 0.603262 0.208413 0.046 Uiso 1 1 calc R U . . .
C182 C 0.8927(2) 0.65486(12) 0.07944(10) 0.0344(7) Uani 1 1 d . . . . .
C183 C 0.9474(2) 0.68838(12) 0.05859(10) 0.0350(7) Uani 1 1 d . . . . .
C184 C 0.9234(2) 0.73678(12) 0.05418(10) 0.0350(7) Uani 1 1 d . . . . .
C185 C 0.8344(2) 0.74561(12) 0.06166(10) 0.0346(7) Uani 1 1 d . . . . .
C186 C 0.7696(2) 0.70617(12) 0.07248(10) 0.0351(7) Uani 1 1 d . . . . .
C187 C 0.7988(2) 0.66123(12) 0.08233(10) 0.0358(7) Uani 1 1 d . . . . .
C188 C 0.9407(2) 0.61705(12) 0.10001(10) 0.0342(7) Uani 1 1 d . . . . .
C189 C 0.9162(2) 0.60113(12) 0.13730(11) 0.0369(7) Uani 1 1 d . . . . .
H18F H 0.865733 0.613568 0.147547 0.044 Uiso 1 1 calc R U . . .
C190 C 0.9619(2) 0.56852(12) 0.15943(10) 0.0343(7) Uani 1 1 d . . . . .
C191 C 1.0400(2) 0.55122(11) 0.14469(10) 0.0321(6) Uani 1 1 d . . . . .
C192 C 1.0877(2) 0.51660(12) 0.16671(10) 0.0340(7) Uani 1 1 d . . . . .
C193 C 1.1790(2) 0.51295(12) 0.16116(10) 0.0381(7) Uani 1 1 d . . . . .
C194 C 1.2178(2) 0.53699(14) 0.13049(11) 0.0431(8) Uani 1 1 d . . . . .
H19D H 1.280746 0.534323 0.127190 0.052 Uiso 1 1 calc R U . . .
C195 C 1.1665(2) 0.56428(13) 0.10519(11) 0.0411(8) Uani 1 1 d . . . . .
H19E H 1.192795 0.578363 0.083265 0.049 Uiso 1 1 calc R U . . .
C196 C 1.0748(2) 0.57218(12) 0.11075(10) 0.0346(7) Uani 1 1 d . . . . .
C197 C 1.0201(2) 0.60286(11) 0.08652(10) 0.0338(7) Uani 1 1 d . . . . .
C198 C 1.0179(2) 0.66733(12) 0.03783(10) 0.0369(7) Uani 1 1 d . . . . .
C199 C 1.0436(2) 0.62116(12) 0.04828(10) 0.0348(7) Uani 1 1 d . . . . .
C200 C 1.0841(2) 0.59265(13) 0.01987(11) 0.0400(7) Uani 1 1 d . . . . .
H20B H 1.096850 0.560447 0.026021 0.048 Uiso 1 1 calc R U . . .
C201 C 1.1060(3) 0.60945(13) -0.01633(11) 0.0425(8) Uani 1 1 d D . . . .
C202 C 1.0889(3) 0.65740(14) -0.02406(11) 0.0467(8) Uani 1 1 d . . . . .
H20C H 1.108098 0.671189 -0.047618 0.056 Uiso 1 1 calc R U . . .
C203 C 1.0452(3) 0.68491(14) 0.00162(11) 0.0449(8) Uani 1 1 d . . . . .
H20D H 1.032735 0.716927 -0.005164 0.054 Uiso 1 1 calc R U . . .
C204 C 0.9953(2) 0.77807(12) 0.04403(10) 0.0381(7) Uani 1 1 d . . . . .
C205 C 1.0866(3) 0.78968(13) 0.06827(11) 0.0438(8) Uani 1 1 d . . . . .
H20E H 1.101243 0.773046 0.092339 0.053 Uiso 1 1 calc R U . . .
C206 C 1.1575(3) 0.82500(15) 0.05836(13) 0.0499(9) Uani 1 1 d . . . . .
H20F H 1.219282 0.832535 0.076017 0.060 Uiso 1 1 calc R U . . .
C207 C 1.1400(3) 0.84933(14) 0.02335(12) 0.0481(9) Uani 1 1 d D . . . .
C208 C 1.0475(3) 0.83844(13) -0.00072(12) 0.0457(8) Uani 1 1 d . . . . .
H20G H 1.033036 0.855092 -0.024789 0.055 Uiso 1 1 calc R U . . .
C209 C 0.9760(3) 0.80389(13) 0.00963(11) 0.0437(8) Uani 1 1 d . . . . .
H20H H 0.913150 0.797836 -0.006982 0.052 Uiso 1 1 calc R U . . .
C210 C 0.8072(2) 0.79672(12) 0.06019(10) 0.0363(7) Uani 1 1 d . . . . .
C211 C 0.8550(3) 0.83749(14) 0.08971(12) 0.0481(8) Uani 1 1 d . . . . .
H21E H 0.912285 0.834767 0.108096 0.058 Uiso 1 1 calc R U . . .
C212 C 0.8202(3) 0.88244(14) 0.09286(13) 0.0544(10) Uani 1 1 d . . . . .
H21F H 0.853916 0.909835 0.113678 0.065 Uiso 1 1 calc R U . . .
C213 C 0.7374(3) 0.88835(13) 0.06630(12) 0.0463(8) Uani 1 1 d D . . . .
C214 C 0.6933(3) 0.84855(14) 0.03557(12) 0.0457(8) Uani 1 1 d . . . . .
H21G H 0.638043 0.851935 0.016155 0.055 Uiso 1 1 calc R U . . .
C215 C 0.7275(3) 0.80354(13) 0.03218(11) 0.0422(8) Uani 1 1 d . . . . .
H21H H 0.695855 0.776910 0.010292 0.051 Uiso 1 1 calc R U . . .
C216 C 0.6698(2) 0.71268(12) 0.07493(10) 0.0373(7) Uani 1 1 d . . . . .
C217 C 0.6509(2) 0.74641(14) 0.10560(11) 0.0424(8) Uani 1 1 d . . . . .
H21I H 0.702474 0.767013 0.125548 0.051 Uiso 1 1 calc R U . . .
C218 C 0.5578(3) 0.75080(15) 0.10783(13) 0.0495(9) Uani 1 1 d . . . . .
H21J H 0.546676 0.773965 0.129633 0.059 Uiso 1 1 calc R U . . .
C219 C 0.4809(3) 0.72221(15) 0.07905(14) 0.0553(10) Uani 1 1 d D . . . .
C220 C 0.5001(3) 0.68849(15) 0.04830(15) 0.0585(11) Uani 1 1 d . . . . .
H22D H 0.448422 0.668152 0.028228 0.070 Uiso 1 1 calc R U . . .
C221 C 0.5923(3) 0.68358(14) 0.04595(13) 0.0489(9) Uani 1 1 d . . . . .
H22E H 0.603206 0.660078 0.024329 0.059 Uiso 1 1 calc R U . . .
C222 C 0.7310(2) 0.61911(14) 0.09351(14) 0.0519(10) Uani 1 1 d . . . . .
C223 C 0.6827(3) 0.62626(18) 0.12679(16) 0.0639(12) Uani 1 1 d . . . . .
H22F H 0.682483 0.660210 0.137929 0.077 Uiso 1 1 calc R U . . .
C224 C 0.6356(3) 0.5881(2) 0.14447(18) 0.0743(13) Uani 1 1 d . . . . .
H22G H 0.607201 0.595874 0.167899 0.089 Uiso 1 1 calc R U . . .
C225 C 0.6302(3) 0.53889(19) 0.12802(17) 0.0780(14) Uani 1 1 d D . . . .
C226 C 0.6708(4) 0.53071(19) 0.09266(19) 0.0803(15) Uani 1 1 d . . . . .
H22H H 0.665719 0.496677 0.080188 0.096 Uiso 1 1 calc R U . . .
C227 C 0.7200(3) 0.57070(16) 0.0739(2) 0.0802(16) Uani 1 1 d . . . . .
H22I H 0.743703 0.563643 0.048967 0.096 Uiso 1 1 calc R U . . .
C228 C 1.0458(3) 0.77621(18) 0.21175(13) 0.0758(15) Uani 1 1 d D . . . .
C229 C 1.1422(7) 0.7888(5) 0.2425(4) 0.0923(17) Uani 0.5 1 d D U P I 1
H22J H 1.133444 0.803274 0.270105 0.138 Uiso 0.5 1 calc R U P I 1
H22K H 1.168438 0.757834 0.245249 0.138 Uiso 0.5 1 calc R U P I 1
H22L H 1.186416 0.813543 0.231781 0.138 Uiso 0.5 1 calc R U P I 1
C230 C 1.0535(8) 0.7540(4) 0.1689(2) 0.0923(17) Uani 0.5 1 d D U P I 1
H23E H 0.990101 0.746585 0.150385 0.138 Uiso 0.5 1 calc R U P I 1
H23F H 1.096669 0.778285 0.157281 0.138 Uiso 0.5 1 calc R U P I 1
H23G H 1.078691 0.722576 0.170750 0.138 Uiso 0.5 1 calc R U P I 1
C231 C 1.0060(7) 0.8272(3) 0.2071(4) 0.0923(17) Uani 0.5 1 d D U P I 1
H23H H 1.000159 0.842703 0.234922 0.138 Uiso 0.5 1 calc R U P I 1
H23I H 1.050134 0.850745 0.195399 0.138 Uiso 0.5 1 calc R U P I 1
H23J H 0.943098 0.819584 0.188275 0.138 Uiso 0.5 1 calc R U P I 1
C232 C 0.6538(3) 0.85370(14) 0.24447(12) 0.0628(11) Uani 1 1 d D . . . .
C233 C 0.7453(7) 0.8701(4) 0.2279(4) 0.0732(12) Uani 0.5 1 d D U P J 1
H23K H 0.800697 0.865341 0.248306 0.110 Uiso 0.5 1 calc R U P J 1
H23L H 0.741930 0.849557 0.200881 0.110 Uiso 0.5 1 calc R U P J 1
H23M H 0.751843 0.906034 0.224035 0.110 Uiso 0.5 1 calc R U P J 1
C234 C 0.5679(7) 0.8611(6) 0.2129(4) 0.0732(12) Uani 0.5 1 d D U P J 1
H23N H 0.509392 0.850619 0.223471 0.110 Uiso 0.5 1 calc R U P J 1
H23O H 0.574367 0.897025 0.208987 0.110 Uiso 0.5 1 calc R U P J 1
H23P H 0.564453 0.840547 0.185833 0.110 Uiso 0.5 1 calc R U P J 1
C235 C 0.6593(11) 0.8896(4) 0.2859(3) 0.0732(12) Uani 0.5 1 d D U P J 1
H23Q H 0.714185 0.885807 0.307009 0.110 Uiso 0.5 1 calc R U P J 1
H23R H 0.666861 0.924881 0.280044 0.110 Uiso 0.5 1 calc R U P J 1
H23S H 0.600462 0.880822 0.296572 0.110 Uiso 0.5 1 calc R U P J 1
C236 C 0.2134(3) 0.62290(16) 0.29980(13) 0.0637(12) Uani 1 1 d D . . . .
C237 C 0.1592(11) 0.6276(9) 0.2554(4) 0.064(4) Uani 0.5 1 d D U P K 1
H23T H 0.164709 0.599035 0.235345 0.096 Uiso 0.5 1 calc R U P K 1
H23U H 0.091601 0.627127 0.255997 0.096 Uiso 0.5 1 calc R U P K 1
H23V H 0.186788 0.659543 0.246632 0.096 Uiso 0.5 1 calc R U P K 1
C238 C 0.2026(15) 0.6683(7) 0.3299(6) 0.069(5) Uani 0.5 1 d D U P K 1
H23W H 0.229364 0.699912 0.320390 0.103 Uiso 0.5 1 calc R U P K 1
H23X H 0.134696 0.667333 0.330072 0.103 Uiso 0.5 1 calc R U P K 1
H23Y H 0.236784 0.666571 0.358418 0.103 Uiso 0.5 1 calc R U P K 1
C239 C 0.1713(15) 0.5734(6) 0.3148(8) 0.095(9) Uani 0.5 1 d D U P K 1
H23Z H 0.178155 0.544360 0.295626 0.142 Uiso 0.5 1 calc R U P K 1
H24B H 0.205571 0.571788 0.343337 0.142 Uiso 0.5 1 calc R U P K 1
H24C H 0.103482 0.572550 0.314991 0.142 Uiso 0.5 1 calc R U P K 1
C240 C 0.3422(3) 0.41584(14) 0.34801(14) 0.0629(12) Uani 1 1 d D . . . .
C241 C 0.2487(8) 0.4371(6) 0.3362(5) 0.077(4) Uani 0.5 1 d D U P L 1
H24D H 0.236973 0.440644 0.306163 0.116 Uiso 0.5 1 calc R U P L 1
H24E H 0.194868 0.413687 0.342249 0.116 Uiso 0.5 1 calc R U P L 1
H24F H 0.255357 0.470353 0.352916 0.116 Uiso 0.5 1 calc R U P L 1
C242 C 0.3603(15) 0.4104(8) 0.3946(3) 0.128(10) Uani 0.5 1 d D U P L 1
H24G H 0.370298 0.443893 0.411303 0.192 Uiso 0.5 1 calc R U P L 1
H24H H 0.304908 0.388411 0.400885 0.192 Uiso 0.5 1 calc R U P L 1
H24I H 0.417211 0.395303 0.401744 0.192 Uiso 0.5 1 calc R U P L 1
C243 C 0.3262(14) 0.3640(4) 0.3210(6) 0.056(5) Uani 0.5 1 d D U P L 1
H24J H 0.314760 0.368403 0.291053 0.084 Uiso 0.5 1 calc R U P L 1
H24K H 0.383000 0.348692 0.327699 0.084 Uiso 0.5 1 calc R U P L 1
H24L H 0.270697 0.341800 0.326841 0.084 Uiso 0.5 1 calc R U P L 1
C244 C 0.9539(3) 0.44140(17) 0.40824(12) 0.0622(11) Uani 1 1 d D . . . .
C245 C 0.9721(18) 0.4733(8) 0.4521(4) 0.151(13) Uani 0.5 1 d D U P M 1
H24M H 0.910881 0.475203 0.460460 0.227 Uiso 0.5 1 calc R U P M 1
H24N H 1.011145 0.457361 0.472763 0.227 Uiso 0.5 1 calc R U P M 1
H24O H 1.005816 0.507623 0.450873 0.227 Uiso 0.5 1 calc R U P M 1
C246 C 0.9016(8) 0.3881(3) 0.4116(4) 0.053(4) Uani 0.5 1 d D U P M 1
H24P H 0.839765 0.390229 0.419229 0.079 Uiso 0.5 1 calc R U P M 1
H24Q H 0.891335 0.366559 0.384399 0.079 Uiso 0.5 1 calc R U P M 1
H24R H 0.940331 0.373315 0.433302 0.079 Uiso 0.5 1 calc R U P M 1
C247 C 1.0508(9) 0.4394(9) 0.3963(7) 0.114(10) Uani 0.5 1 d D U P M 1
H24S H 1.082873 0.473766 0.394375 0.171 Uiso 0.5 1 calc R U P M 1
H24T H 1.090275 0.424889 0.417976 0.171 Uiso 0.5 1 calc R U P M 1
H24U H 1.041278 0.418134 0.369072 0.171 Uiso 0.5 1 calc R U P M 1
C248 C 1.1550(9) 0.3819(5) 0.1884(4) 0.053(2) Uani 0.5 1 d . U P V 1
H24V H 1.151113 0.356088 0.163945 0.064 Uiso 0.5 1 calc R U P V 1
H24W H 1.135841 0.363917 0.211525 0.064 Uiso 0.5 1 calc R U P V 1
C48D C 1.1796(9) 0.3931(5) 0.2038(3) 0.053(2) Uani 0.5 1 d . U P V 2
H48A H 1.200299 0.412436 0.232510 0.064 Uiso 0.5 1 calc R U P V 2
H48B H 1.162376 0.356515 0.206153 0.064 Uiso 0.5 1 calc R U P V 2
C249 C 1.2634(8) 0.4117(4) 0.2035(4) 0.068(2) Uani 0.5 1 d . U P V 1
H24X H 1.273764 0.430884 0.232037 0.082 Uiso 0.5 1 calc R U P V 1
H24Y H 1.308939 0.388077 0.203443 0.082 Uiso 0.5 1 calc R U P V 1
C49D C 1.2547(8) 0.4025(4) 0.1787(4) 0.068(2) Uani 0.5 1 d . U P V 2
H49A H 1.227694 0.389073 0.148693 0.082 Uiso 0.5 1 calc R U P V 2
H49B H 1.307092 0.384531 0.188653 0.082 Uiso 0.5 1 calc R U P V 2
C250 C 1.2745(12) 0.4483(7) 0.1698(4) 0.051(3) Uani 0.5 1 d . U P V 1
H25D H 1.342070 0.459232 0.167710 0.062 Uiso 0.5 1 calc R U P V 1
H25E H 1.235836 0.433498 0.141608 0.062 Uiso 0.5 1 calc R U P V 1
C50D C 1.2929(12) 0.4575(7) 0.1827(4) 0.051(3) Uani 0.5 1 d . U P V 2
H50A H 1.349982 0.465603 0.205765 0.062 Uiso 0.5 1 calc R U P V 2
H50B H 1.315030 0.464218 0.156309 0.062 Uiso 0.5 1 calc R U P V 2
C251 C 1.1464(3) 0.57733(14) -0.04824(11) 0.0527(9) Uani 1 1 d D . . . .
C252 C 1.1208(13) 0.5212(3) -0.0446(6) 0.079(6) Uani 0.5 1 d D U P N 1
H25F H 1.145092 0.515447 -0.015699 0.118 Uiso 0.5 1 calc R U P N 1
H25G H 1.051219 0.510279 -0.051514 0.118 Uiso 0.5 1 calc R U P N 1
H25H H 1.149749 0.501646 -0.064225 0.118 Uiso 0.5 1 calc R U P N 1
C253 C 1.2554(6) 0.5946(8) -0.0393(7) 0.148(11) Uani 0.5 1 d D U P N 1
H25I H 1.270987 0.630878 -0.041758 0.221 Uiso 0.5 1 calc R U P N 1
H25J H 1.282397 0.588918 -0.010729 0.221 Uiso 0.5 1 calc R U P N 1
H25K H 1.282472 0.575211 -0.059764 0.221 Uiso 0.5 1 calc R U P N 1
C254 C 1.1073(14) 0.5847(8) -0.0938(3) 0.113(8) Uani 0.5 1 d D U P N 1
H25L H 1.122941 0.620732 -0.096968 0.169 Uiso 0.5 1 calc R U P N 1
H25M H 1.136326 0.564767 -0.113100 0.169 Uiso 0.5 1 calc R U P N 1
H25N H 1.037795 0.573399 -0.100389 0.169 Uiso 0.5 1 calc R U P N 1
C255 C 1.2176(3) 0.88790(15) 0.01026(12) 0.0587(10) Uani 1 1 d D . . . .
C256 C 1.3178(6) 0.8846(4) 0.0330(3) 0.0690(12) Uani 0.5 1 d D U P O 1
H25O H 1.329167 0.850064 0.026976 0.103 Uiso 0.5 1 calc R U P O 1
H25P H 1.365198 0.908543 0.023274 0.103 Uiso 0.5 1 calc R U P O 1
H25Q H 1.323308 0.893256 0.063501 0.103 Uiso 0.5 1 calc R U P O 1
C257 C 1.2146(10) 0.8746(6) -0.0376(2) 0.0690(12) Uani 0.5 1 d D U P O 1
H25R H 1.228523 0.840478 -0.043114 0.103 Uiso 0.5 1 calc R U P O 1
H25S H 1.150977 0.875721 -0.053556 0.103 Uiso 0.5 1 calc R U P O 1
H25T H 1.262538 0.899286 -0.046344 0.103 Uiso 0.5 1 calc R U P O 1
C258 C 1.1960(10) 0.9407(3) 0.0185(5) 0.0690(12) Uani 0.5 1 d D U P O 1
H25U H 1.131353 0.941378 0.003474 0.103 Uiso 0.5 1 calc R U P O 1
H25V H 1.200469 0.949838 0.048876 0.103 Uiso 0.5 1 calc R U P O 1
H25W H 1.242359 0.965126 0.008649 0.103 Uiso 0.5 1 calc R U P O 1
C259 C 0.6950(3) 0.93673(14) 0.07298(13) 0.0600(11) Uani 1 1 d D . . . .
C260 C 0.7723(11) 0.9835(5) 0.0896(6) 0.095(7) Uani 0.5 1 d D U P P 1
H26E H 0.816459 0.987488 0.070026 0.142 Uiso 0.5 1 calc R U P P 1
H26F H 0.742801 1.013592 0.091985 0.142 Uiso 0.5 1 calc R U P P 1
H26G H 0.807491 0.979577 0.117347 0.142 Uiso 0.5 1 calc R U P P 1
C261 C 0.6363(12) 0.9460(6) 0.0304(4) 0.072(4) Uani 0.5 1 d D U P P 1
H26H H 0.585899 0.916264 0.019070 0.107 Uiso 0.5 1 calc R U P P 1
H26I H 0.607441 0.975940 0.035054 0.107 Uiso 0.5 1 calc R U P P 1
H26J H 0.678762 0.951527 0.010316 0.107 Uiso 0.5 1 calc R U P P 1
C262 C 0.6223(11) 0.9273(7) 0.1015(5) 0.098(6) Uani 0.5 1 d D U P P 1
H26K H 0.574461 0.896825 0.089237 0.147 Uiso 0.5 1 calc R U P P 1
H26L H 0.655220 0.922574 0.129492 0.147 Uiso 0.5 1 calc R U P P 1
H26M H 0.590530 0.956589 0.104129 0.147 Uiso 0.5 1 calc R U P P 1
C263 C 0.3761(3) 0.72643(17) 0.07933(16) 0.0794(15) Uani 1 1 d D . . . .
C264 C 0.3411(7) 0.7460(5) 0.0355(3) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26N H 0.379310 0.779382 0.034864 0.126 Uiso 0.5 1 calc R U P Q 1
H26O H 0.348973 0.721919 0.012230 0.126 Uiso 0.5 1 calc R U P Q 1
H26P H 0.273562 0.748595 0.032430 0.126 Uiso 0.5 1 calc R U P Q 1
C265 C 0.3668(14) 0.7655(6) 0.1147(5) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26Q H 0.411599 0.797167 0.115007 0.126 Uiso 0.5 1 calc R U P Q 1
H26R H 0.301365 0.771992 0.110126 0.126 Uiso 0.5 1 calc R U P Q 1
H26S H 0.381589 0.752653 0.141746 0.126 Uiso 0.5 1 calc R U P Q 1
C266 C 0.3110(6) 0.6756(3) 0.0751(4) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26T H 0.322025 0.652976 0.051573 0.126 Uiso 0.5 1 calc R U P Q 1
H26U H 0.324528 0.660656 0.101225 0.126 Uiso 0.5 1 calc R U P Q 1
H26V H 0.244304 0.679995 0.069606 0.126 Uiso 0.5 1 calc R U P Q 1
C267 C 0.5868(4) 0.4927(2) 0.14837(17) 0.0913(17) Uani 1 1 d D . . . .
C268 C 0.4980(8) 0.4663(5) 0.1148(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H26W H 0.517999 0.455431 0.088632 0.149 Uiso 0.5 1 calc R U P R 1
H26X H 0.465353 0.436688 0.125093 0.149 Uiso 0.5 1 calc R U P R 1
H26Y H 0.454354 0.490156 0.109400 0.149 Uiso 0.5 1 calc R U P R 1
C269 C 0.5537(12) 0.5092(7) 0.1887(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H26Z H 0.507139 0.531412 0.182582 0.149 Uiso 0.5 1 calc R U P R 1
H27E H 0.523917 0.479251 0.199461 0.149 Uiso 0.5 1 calc R U P R 1
H27F H 0.608795 0.527721 0.209834 0.149 Uiso 0.5 1 calc R U P R 1
C270 C 0.6595(8) 0.4581(4) 0.1566(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H27G H 0.679599 0.447999 0.130232 0.149 Uiso 0.5 1 calc R U P R 1
H27H H 0.715213 0.476251 0.177544 0.149 Uiso 0.5 1 calc R U P R 1
H27I H 0.630335 0.427780 0.167171 0.149 Uiso 0.5 1 calc R U P R 1
C271 C 0.2098(14) 0.3514(5) 0.0377(5) 0.1756(15) Uani 0.5 1 d D U P . .
H27J H 0.147756 0.328552 0.035817 0.211 Uiso 0.5 1 calc R U P . .
H27K H 0.225592 0.347772 0.009248 0.211 Uiso 0.5 1 calc R U P . .
C272 C -0.0116(9) 0.2372(4) 0.1136(5) 0.1348(10) Uani 0.5 1 d D U P . .
H27L H -0.003492 0.211585 0.133034 0.162 Uiso 0.5 1 calc R U P . .
H27M H -0.059449 0.220674 0.088132 0.162 Uiso 0.5 1 calc R U P . .
C273 C 0.2811(10) 0.3646(4) 0.5346(3) 0.1166(8) Uani 0.5 1 d D U P . .
H27N H 0.260345 0.330228 0.518294 0.140 Uiso 0.5 1 calc R U P . .
H27S H 0.349055 0.375844 0.533436 0.140 Uiso 0.5 1 calc R U P . .
C274 C 0.056(4) 0.3976(8) 0.5961(6) 0.102(2) Uani 0.125 1 d D U P . .
H27O H 0.126855 0.406769 0.603677 0.122 Uiso 0.125 1 calc R U P . .
H27P H 0.029422 0.421993 0.613123 0.122 Uiso 0.125 1 calc R U P . .
C275 C 0.0702(15) -0.0080(7) 0.1804(7) 0.1176(16) Uani 0.25 1 d D U P . .
H27Q H 0.128150 -0.001699 0.202971 0.141 Uiso 0.25 1 calc R U P . .
H27R H 0.066250 0.024071 0.168414 0.141 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.2943(4) 0.3290(3) 0.07087(16) 0.1756(15) Uani 0.5 1 d D U P . .
Cl2 Cl 0.1929(4) 0.4128(3) 0.04873(16) 0.1756(15) Uani 0.5 1 d D U P . .
Cl3 Cl 0.0937(4) 0.25760(17) 0.09963(13) 0.1348(10) Uani 0.5 1 d D U P . .
Cl4 Cl -0.0547(4) 0.28854(17) 0.13878(13) 0.1348(10) Uani 0.5 1 d D U P . .
Cl5 Cl 0.2155(3) 0.40526(12) 0.50802(13) 0.1166(8) Uani 0.5 1 d D U P . .
Cl6 Cl 0.2757(3) 0.35845(12) 0.58747(13) 0.1166(8) Uani 0.5 1 d D U P . .
Cl7 Cl 0.0177(11) 0.4006(5) 0.5422(3) 0.102(2) Uani 0.125 1 d D U P . .
Cl8 Cl 0.0186(11) 0.3359(5) 0.6068(3) 0.102(2) Uani 0.125 1 d D U P . .
Cl9 Cl -0.0306(6) -0.0246(2) 0.2027(2) 0.1176(16) Uani 0.25 1 d D U P . .
Cl10 Cl 0.0824(6) -0.0545(2) 0.1405(2) 0.1176(16) Uani 0.25 1 d D U P . .
O1 O 0.58306(18) 0.26794(12) 0.28145(8) 0.0568(7) Uani 1 1 d . . . . .
O2 O 0.46532(18) 0.32455(10) 0.24656(8) 0.0507(6) Uani 1 1 d . . . . .
O3 O 1.0944(2) 0.41240(9) 0.17782(8) 0.0523(6) Uani 1 1 d . . . . .
O4 O 1.23449(18) 0.49076(10) 0.19012(8) 0.0486(6) Uani 1 1 d . . . . .


_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
C00B C97 1.553(8) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C1 C2 1.400(4) . ?
C1 C6 1.426(4) . ?
C1 C7 1.493(4) . ?
C2 C3 1.417(5) . ?
C2 C13 1.499(5) . ?
C02B C101 1.543(8) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C3 C4 1.395(5) . ?
C3 C19 1.498(4) . ?
C03B C101 1.524(8) . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C4 C5 1.429(4) . ?
C4 C25 1.488(5) . ?
C04B C101 1.525(8) . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C5 C6 1.407(4) . ?
C5 C31 1.472(4) . ?
C6 C37 1.471(4) . ?
C06B C105 1.538(8) . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C06B H06C 0.9800 . ?
C7 C8 1.385(4) . ?
C7 C12 1.389(5) . ?
C07B C105 1.533(8) . ?
C07B H07A 0.9800 . ?
C07B H07B 0.9800 . ?
C07B H07C 0.9800 . ?
C8 C9 1.385(5) . ?
C8 H8A 0.9500 . ?
C08B C105 1.536(8) . ?
C08B H08A 0.9800 . ?
C08B H08B 0.9800 . ?
C08B H08C 0.9800 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(5) . ?
C10 C93 1.537(5) . ?
C10B C109 1.535(8) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11 C12 1.384(5) . ?
C11 H11A 0.9500 . ?
C11B C109 1.521(8) . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C12 H12A 0.9500 . ?
C12B C109 1.523(8) . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13 C18 1.382(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C97 1.542(6) . ?
C17 C18 1.385(6) . ?
C17 H17A 0.9500 . ?
C17B C116 1.531(6) . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18 H18A 0.9500 . ?
C18B C116 1.531(7) . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19 C20 1.379(5) . ?
C19 C24 1.387(5) . ?
C19B C116 1.534(6) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20 C21 1.389(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21A 0.9500 . ?
C21B C120 1.507(8) . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22 C23 1.382(6) . ?
C22 C101 1.542(5) . ?
C22B C120 1.524(8) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23 C24 1.387(5) . ?
C23 H23A 0.9500 . ?
C23B C120 1.562(8) . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(5) . ?
C25 C30 1.397(5) . ?
C25B C124 1.543(8) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26 C27 1.391(5) . ?
C26 H26A 0.9500 . ?
C26B C124 1.525(8) . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27 C28 1.384(5) . ?
C27 H27A 0.9500 . ?
C27B C124 1.556(8) . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28 C29 1.396(5) . ?
C28 C105 1.551(5) . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9500 . ?
C29B C128 1.517(8) . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29D C228 1.526(8) . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C29D H29G 0.9800 . ?
C30 H30A 0.9500 . ?
C30B C128 1.491(8) . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30D C228 1.592(8) . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C30D H30G 0.9800 . ?
C31 C36 1.411(5) . ?
C31 C32 1.412(5) . ?
C31B C128 1.603(8) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C31D C228 1.478(7) . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
C32 C33 1.370(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 H33A 0.9500 . ?
C33D C232 1.549(7) . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
C33D H33D 0.9800 . ?
C34 C35 1.375(5) . ?
C34 C109 1.543(5) . ?
C34D C232 1.548(8) . ?
C34D H34A 0.9800 . ?
C34D H34B 0.9800 . ?
C34D H34C 0.9800 . ?
C35 C36 1.402(5) . ?
C35 H35A 0.9500 . ?
C35D C232 1.511(8) . ?
C35D H35B 0.9800 . ?
C35D H35C 0.9800 . ?
C35D H35D 0.9800 . ?
C36 C38 1.464(5) . ?
C37 C38 1.396(4) . ?
C37 C46 1.414(4) . ?
C37D C236 1.536(8) . ?
C37D H37A 0.9800 . ?
C37D H37B 0.9800 . ?
C37D H37C 0.9800 . ?
C38 C39 1.441(5) . ?
C38D C236 1.536(8) . ?
C38D H38A 0.9800 . ?
C38D H38B 0.9800 . ?
C38D H38C 0.9800 . ?
C39 C40 1.420(5) . ?
C39 C44 1.423(5) . ?
C39D C236 1.535(8) . ?
C39D H39A 0.9800 . ?
C39D H39B 0.9800 . ?
C39D H39C 0.9800 . ?
C40 C41 1.365(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9500 . ?
C41D C240 1.528(8) . ?
C41D H41B 0.9800 . ?
C41D H41C 0.9800 . ?
C41D H41D 0.9800 . ?
C42 O1 1.377(4) . ?
C42 C43 1.391(5) . ?
C42D C240 1.551(8) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43 C44 1.414(4) . ?
C43 C57 1.475(5) . ?
C43D C240 1.527(8) . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
C44 C45 1.433(4) . ?
C45 C46 1.369(4) . ?
C45 C55 1.478(4) . ?
C45D C244 1.539(7) . ?
C45D H45A 0.9800 . ?
C45D H45B 0.9800 . ?
C45D H45C 0.9800 . ?
C46 H46A 0.9500 . ?
C46D C244 1.533(8) . ?
C46D H46B 0.9800 . ?
C46D H46C 0.9800 . ?
C46D H46D 0.9800 . ?
C47 C48 1.417(5) . ?
C47 C52 1.421(4) . ?
C47 C53 1.482(4) . ?
C47D C244 1.529(7) . ?
C47D H47A 0.9800 . ?
C47D H47B 0.9800 . ?
C47D H47C 0.9800 . ?
C48 C49 1.415(5) . ?
C48 C63 1.474(5) . ?
C49 C50 1.402(5) . ?
C49 C69 1.495(5) . ?
C50 C51 1.412(5) . ?
C50 C75 1.498(5) . ?
C51 C52 1.409(5) . ?
C51 C81 1.492(5) . ?
C52 C87 1.498(5) . ?
C52D C251 1.515(8) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53 C62 1.402(4) . ?
C53 C54 1.415(4) . ?
C53D C251 1.518(7) . ?
C53D H53A 0.9800 . ?
C53D H53B 0.9800 . ?
C53D H53C 0.9800 . ?
C54 C55 1.375(4) . ?
C54 H54A 0.9500 . ?
C54D C251 1.546(7) . ?
C54D H54B 0.9800 . ?
C54D H54C 0.9800 . ?
C54D H54D 0.9800 . ?
C55 C56 1.435(4) . ?
C56 C61 1.414(5) . ?
C56 C57 1.423(4) . ?
C56D C255 1.531(7) . ?
C56D H56A 0.9800 . ?
C56D H56B 0.9800 . ?
C56D H56C 0.9800 . ?
C57 C58 1.380(5) . ?
C57D C255 1.522(8) . ?
C57D H57A 0.9800 . ?
C57D H57B 0.9800 . ?
C57D H57C 0.9800 . ?
C58 O2 1.379(4) . ?
C58 C59 1.399(5) . ?
C58D C255 1.544(8) . ?
C58D H58A 0.9800 . ?
C58D H58B 0.9800 . ?
C58D H58C 0.9800 . ?
C59 C60 1.369(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.420(5) . ?
C60 H60A 0.9500 . ?
C60D C259 1.535(8) . ?
C60D H60B 0.9800 . ?
C60D H60C 0.9800 . ?
C60D H60D 0.9800 . ?
C61 C62 1.434(5) . ?
C61D C259 1.533(8) . ?
C61D H61A 0.9800 . ?
C61D H61B 0.9800 . ?
C61D H61C 0.9800 . ?
C62 C64 1.457(5) . ?
C62D C259 1.535(8) . ?
C62D H62A 0.9800 . ?
C62D H62B 0.9800 . ?
C62D H62C 0.9800 . ?
C63 C68 1.404(5) . ?
C63 C64 1.408(5) . ?
C64 C65 1.404(5) . ?
C64D C263 1.523(8) . ?
C64D H64A 0.9800 . ?
C64D H64B 0.9800 . ?
C64D H64C 0.9800 . ?
C65 C66 1.386(5) . ?
C65 H65A 0.9500 . ?
C65D C263 1.544(8) . ?
C65D H65B 0.9800 . ?
C65D H65C 0.9800 . ?
C65D H65D 0.9800 . ?
C66 C67 1.393(5) . ?
C66 C116 1.541(5) . ?
C66D C263 1.549(8) . ?
C66D H66A 0.9800 . ?
C66D H66B 0.9800 . ?
C66D H66C 0.9800 . ?
C67 C68 1.389(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C68D C267 1.507(8) . ?
C68D H68B 0.9800 . ?
C68D H68C 0.9800 . ?
C68D H68D 0.9800 . ?
C69 C74 1.385(6) . ?
C69 C70 1.397(6) . ?
C69D C267 1.532(8) . ?
C69D H69A 0.9800 . ?
C69D H69B 0.9800 . ?
C69D H69C 0.9800 . ?
C70 C71 1.379(6) . ?
C70 H70A 0.9500 . ?
C70D C267 1.556(8) . ?
C70D H70B 0.9800 . ?
C70D H70C 0.9800 . ?
C70D H70D 0.9800 . ?
C71 C72 1.377(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.381(9) . ?
C72 C120 1.543(7) . ?
C73 C74 1.389(7) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.377(5) . ?
C75 C76 1.397(5) . ?
C76 C77 1.370(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.386(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.392(6) . ?
C78 C124 1.541(5) . ?
C79 C80 1.394(5) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C86 1.374(5) . ?
C81 C82 1.398(5) . ?
C82 C83 1.374(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.375(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.386(6) . ?
C84 C128 1.548(6) . ?
C85 C86 1.393(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C88 1.389(5) . ?
C87 C92 1.401(5) . ?
C88 C89 1.385(5) . ?
C88 H88A 0.9500 . ?
C89 C90 1.385(5) . ?
C89 H89A 0.9500 . ?
C90 C91 1.392(5) . ?
C90 C132 1.549(5) . ?
C91 C92 1.377(5) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C95A 1.528(8) . ?
C93 C95 1.529(7) . ?
C93 C96 1.531(6) . ?
C93 C94 1.537(6) . ?
C93 C94A 1.538(8) . ?
C93 C96A 1.540(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97 C98 1.500(8) . ?
C97 C98A 1.523(8) . ?
C97 C100 1.527(8) . ?
C97 C99A 1.534(8) . ?
C97 C99 1.583(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 H10V 0.9800 . ?
C100 H10W 0.9800 . ?
C100 H10X 0.9800 . ?
C101 C102 1.495(8) . ?
C101 C103 1.535(8) . ?
C101 C104 1.565(8) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C107 1.534(9) . ?
C105 C106 1.535(8) . ?
C105 C108 1.539(9) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C111 1.506(8) . ?
C109 C112 1.510(7) . ?
C109 C110 1.591(8) . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C113 O1 1.34(3) . ?
C113 C114 1.60(3) . ?
C113 H11N 0.9900 . ?
C113 H11O 0.9900 . ?
C13B C14B 1.29(3) . ?
C13B O1 1.53(2) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C114 C115 1.52(4) . ?
C114 H11P 0.9900 . ?
C114 H11Q 0.9900 . ?
C14B C15B 1.52(4) . ?
C14B H14B 0.9900 . ?
C14B H14H 0.9900 . ?
C115 O2 1.43(4) . ?
C115 H12Z 0.9900 . ?
C115 H13Q 0.9900 . ?
C15B O2 1.45(5) . ?
C15B H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C116 C117 1.533(9) . ?
C116 C119 1.534(8) . ?
C116 C118 1.535(9) . ?
C117 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H11Z 0.9800 . ?
C120 C123 1.502(8) . ?
C120 C121 1.535(8) . ?
C120 C122 1.557(8) . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C123 H12M 0.9800 . ?
C124 C127 1.527(8) . ?
C124 C125 1.537(8) . ?
C124 C126 1.555(8) . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C127 H12V 0.9800 . ?
C128 C131 1.491(8) . ?
C128 C129 1.508(8) . ?
C128 C130 1.603(8) . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C129 H12Y 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13R 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C132 C133 1.524(8) . ?
C132 C34B 1.526(7) . ?
C132 C135 1.530(7) . ?
C132 C35B 1.531(7) . ?
C132 C33B 1.545(7) . ?
C132 C134 1.553(7) . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B H33G 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C35B H35G 0.9800 . ?
C136 C137 1.407(5) . ?
C136 C141 1.422(5) . ?
C136 C142 1.489(4) . ?
C137 C138 1.403(5) . ?
C137 C148 1.496(5) . ?
C138 C139 1.399(5) . ?
C138 C154 1.497(5) . ?
C139 C140 1.419(5) . ?
C139 C160 1.493(5) . ?
C140 C141 1.413(4) . ?
C140 C166 1.476(5) . ?
C141 C172 1.477(5) . ?
C142 C147 1.385(5) . ?
C142 C143 1.396(5) . ?
C143 C144 1.372(5) . ?
C143 H14C 0.9500 . ?
C144 C145 1.383(5) . ?
C144 H14D 0.9500 . ?
C145 C146 1.394(5) . ?
C145 C228 1.538(5) . ?
C146 C147 1.382(5) . ?
C146 H14E 0.9500 . ?
C147 H14F 0.9500 . ?
C148 C149 1.390(5) . ?
C148 C153 1.394(5) . ?
C149 C150 1.394(5) . ?
C149 H14G 0.9500 . ?
C150 C151 1.392(5) . ?
C150 H15D 0.9500 . ?
C151 C152 1.394(6) . ?
C151 C232 1.547(5) . ?
C152 C153 1.379(5) . ?
C152 H15E 0.9500 . ?
C153 H15F 0.9500 . ?
C154 C155 1.380(5) . ?
C154 C159 1.397(5) . ?
C155 C156 1.400(5) . ?
C155 H15G 0.9500 . ?
C156 C157 1.381(5) . ?
C156 H15H 0.9500 . ?
C157 C158 1.386(5) . ?
C157 C236 1.551(5) . ?
C158 C159 1.371(5) . ?
C158 H15I 0.9500 . ?
C159 H15J 0.9500 . ?
C160 C161 1.387(5) . ?
C160 C165 1.388(5) . ?
C161 C162 1.376(5) . ?
C161 H16A 0.9500 . ?
C162 C163 1.391(5) . ?
C162 H16B 0.9500 . ?
C163 C164 1.382(5) . ?
C163 C240 1.535(5) . ?
C164 C165 1.384(5) . ?
C164 H16C 0.9500 . ?
C165 H16D 0.9500 . ?
C166 C167 1.403(5) . ?
C166 C171 1.407(5) . ?
C167 C168 1.379(6) . ?
C167 H16E 0.9500 . ?
C168 C169 1.393(5) . ?
C168 H16F 0.9500 . ?
C169 C170 1.373(5) . ?
C169 C244 1.549(5) . ?
C170 C171 1.410(5) . ?
C170 H17E 0.9500 . ?
C171 C173 1.462(5) . ?
C172 C173 1.395(5) . ?
C172 C181 1.412(5) . ?
C173 C174 1.444(5) . ?
C174 C179 1.417(4) . ?
C174 C175 1.422(5) . ?
C175 C176 1.361(5) . ?
C175 H17F 0.9500 . ?
C176 C177 1.395(5) . ?
C176 H17G 0.9500 . ?
C177 O3 1.376(4) . ?
C177 C178 1.384(5) . ?
C178 C179 1.423(4) . ?
C178 C192 1.472(4) . ?
C179 C180 1.428(4) . ?
C180 C181 1.374(5) . ?
C180 C190 1.479(4) . ?
C181 H18E 0.9500 . ?
C182 C183 1.409(4) . ?
C182 C187 1.417(5) . ?
C182 C188 1.475(4) . ?
C183 C184 1.420(4) . ?
C183 C198 1.476(4) . ?
C184 C185 1.406(5) . ?
C184 C204 1.498(5) . ?
C185 C186 1.414(5) . ?
C185 C210 1.497(4) . ?
C186 C187 1.396(5) . ?
C186 C216 1.499(5) . ?
C187 C222 1.492(5) . ?
C188 C197 1.398(4) . ?
C188 C189 1.411(4) . ?
C189 C190 1.372(4) . ?
C189 H18F 0.9500 . ?
C190 C191 1.431(4) . ?
C191 C196 1.423(4) . ?
C191 C192 1.426(4) . ?
C192 C193 1.384(5) . ?
C193 O4 1.376(4) . ?
C193 C194 1.393(5) . ?
C194 C195 1.362(5) . ?
C194 H19D 0.9500 . ?
C195 C196 1.418(5) . ?
C195 H19E 0.9500 . ?
C196 C197 1.435(4) . ?
C197 C199 1.459(4) . ?
C198 C203 1.409(5) . ?
C198 C199 1.414(5) . ?
C199 C200 1.410(5) . ?
C200 C201 1.374(5) . ?
C200 H20B 0.9500 . ?
C201 C202 1.395(5) . ?
C201 C251 1.540(5) . ?
C202 C203 1.367(5) . ?
C202 H20C 0.9500 . ?
C203 H20D 0.9500 . ?
C204 C205 1.382(5) . ?
C204 C209 1.388(5) . ?
C205 C206 1.386(5) . ?
C205 H20E 0.9500 . ?
C206 C207 1.377(5) . ?
C206 H20F 0.9500 . ?
C207 C208 1.393(5) . ?
C207 C255 1.548(5) . ?
C208 C209 1.386(5) . ?
C208 H20G 0.9500 . ?
C209 H20H 0.9500 . ?
C210 C211 1.380(5) . ?
C210 C215 1.387(5) . ?
C211 C212 1.388(5) . ?
C211 H21E 0.9500 . ?
C212 C213 1.389(6) . ?
C212 H21F 0.9500 . ?
C213 C214 1.373(5) . ?
C213 C259 1.543(5) . ?
C214 C215 1.386(5) . ?
C214 H21G 0.9500 . ?
C215 H21H 0.9500 . ?
C216 C217 1.375(5) . ?
C216 C221 1.393(5) . ?
C217 C218 1.387(5) . ?
C217 H21I 0.9500 . ?
C218 C219 1.380(5) . ?
C218 H21J 0.9500 . ?
C219 C220 1.379(6) . ?
C219 C263 1.542(5) . ?
C220 C221 1.378(5) . ?
C220 H22D 0.9500 . ?
C221 H22E 0.9500 . ?
C222 C227 1.364(6) . ?
C222 C223 1.404(6) . ?
C223 C224 1.372(6) . ?
C223 H22F 0.9500 . ?
C224 C225 1.363(7) . ?
C224 H22G 0.9500 . ?
C225 C226 1.397(7) . ?
C225 C267 1.562(7) . ?
C226 C227 1.441(7) . ?
C226 H22H 0.9500 . ?
C227 H22I 0.9500 . ?
C228 C230 1.491(8) . ?
C228 C229 1.528(8) . ?
C228 C231 1.586(8) . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C229 H22L 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C230 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C231 H23J 0.9800 . ?
C232 C234 1.520(8) . ?
C232 C233 1.533(8) . ?
C232 C235 1.558(7) . ?
C233 H23K 0.9800 . ?
C233 H23L 0.9800 . ?
C233 H23M 0.9800 . ?
C234 H23N 0.9800 . ?
C234 H23O 0.9800 . ?
C234 H23P 0.9800 . ?
C235 H23Q 0.9800 . ?
C235 H23R 0.9800 . ?
C235 H23S 0.9800 . ?
C236 C238 1.534(8) . ?
C236 C239 1.535(8) . ?
C236 C237 1.544(8) . ?
C237 H23T 0.9800 . ?
C237 H23U 0.9800 . ?
C237 H23V 0.9800 . ?
C238 H23W 0.9800 . ?
C238 H23X 0.9800 . ?
C238 H23Y 0.9800 . ?
C239 H23Z 0.9800 . ?
C239 H24B 0.9800 . ?
C239 H24C 0.9800 . ?
C240 C242 1.518(8) . ?
C240 C243 1.533(8) . ?
C240 C241 1.558(8) . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C243 H24J 0.9800 . ?
C243 H24K 0.9800 . ?
C243 H24L 0.9800 . ?
C244 C247 1.528(8) . ?
C244 C246 1.534(7) . ?
C244 C245 1.544(9) . ?
C245 H24M 0.9800 . ?
C245 H24N 0.9800 . ?
C245 H24O 0.9800 . ?
C246 H24P 0.9800 . ?
C246 H24Q 0.9800 . ?
C246 H24R 0.9800 . ?
C247 H24S 0.9800 . ?
C247 H24T 0.9800 . ?
C247 H24U 0.9800 . ?
C248 O3 1.323(13) . ?
C248 C249 1.606(17) . ?
C248 H24V 0.9900 . ?
C248 H24W 0.9900 . ?
C48D C49D 1.478(18) . ?
C48D O3 1.561(12) . ?
C48D H48A 0.9900 . ?
C48D H48B 0.9900 . ?
C249 C250 1.56(2) . ?
C249 H24X 0.9900 . ?
C249 H24Y 0.9900 . ?
C49D C50D 1.48(2) . ?
C49D H49A 0.9900 . ?
C49D H49B 0.9900 . ?
C250 O4 1.511(18) . ?
C250 H25D 0.9900 . ?
C250 H25E 0.9900 . ?
C50D O4 1.363(18) . ?
C50D H50A 0.9900 . ?
C50D H50B 0.9900 . ?
C251 C252 1.519(8) . ?
C251 C254 1.534(8) . ?
C251 C253 1.535(8) . ?
C252 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C253 H25I 0.9800 . ?
C253 H25J 0.9800 . ?
C253 H25K 0.9800 . ?
C254 H25L 0.9800 . ?
C254 H25M 0.9800 . ?
C254 H25N 0.9800 . ?
C255 C258 1.516(8) . ?
C255 C256 1.527(7) . ?
C255 C257 1.553(8) . ?
C256 H25O 0.9800 . ?
C256 H25P 0.9800 . ?
C256 H25Q 0.9800 . ?
C257 H25R 0.9800 . ?
C257 H25S 0.9800 . ?
C257 H25T 0.9800 . ?
C258 H25U 0.9800 . ?
C258 H25V 0.9800 . ?
C258 H25W 0.9800 . ?
C259 C260 1.521(8) . ?
C259 C262 1.531(8) . ?
C259 C261 1.555(8) . ?
C260 H26E 0.9800 . ?
C260 H26F 0.9800 . ?
C260 H26G 0.9800 . ?
C261 H26H 0.9800 . ?
C261 H26I 0.9800 . ?
C261 H26J 0.9800 . ?
C262 H26K 0.9800 . ?
C262 H26L 0.9800 . ?
C262 H26M 0.9800 . ?
C263 C266 1.507(8) . ?
C263 C265 1.519(8) . ?
C263 C264 1.598(8) . ?
C264 H26N 0.9800 . ?
C264 H26O 0.9800 . ?
C264 H26P 0.9800 . ?
C265 H26Q 0.9800 . ?
C265 H26R 0.9800 . ?
C265 H26S 0.9800 . ?
C266 H26T 0.9800 . ?
C266 H26U 0.9800 . ?
C266 H26V 0.9800 . ?
C267 C269 1.523(8) . ?
C267 C270 1.525(8) . ?
C267 C268 1.545(8) . ?
C268 H26W 0.9800 . ?
C268 H26X 0.9800 . ?
C268 H26Y 0.9800 . ?
C269 H26Z 0.9800 . ?
C269 H27E 0.9800 . ?
C269 H27F 0.9800 . ?
C270 H27G 0.9800 . ?
C270 H27H 0.9800 . ?
C270 H27I 0.9800 . ?
C271 Cl1 1.711(9) . ?
C271 Cl2 1.726(9) . ?
C271 H27J 0.9900 . ?
C271 H27K 0.9900 . ?
C272 Cl3 1.690(9) . ?
C272 Cl4 1.793(9) . ?
C272 H27L 0.9900 . ?
C272 H27M 0.9900 . ?
C273 Cl6 1.757(9) . ?
C273 Cl5 1.761(8) . ?
C273 H27N 0.9900 . ?
C273 H27S 0.9900 . ?
C274 Cl8 1.752(10) . ?
C274 Cl7 1.755(10) . ?
C274 H27O 0.9900 . ?
C274 H27P 0.9900 . ?
C275 Cl9 1.757(10) . ?
C275 Cl10 1.763(10) . ?
C275 H27Q 0.9900 . ?
C275 H27R 0.9900 . ?

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
C97 C00B H00A 109.5 . . ?
C97 C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C97 C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 119.5(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 C13 120.4(3) . . ?
C3 C2 C13 119.4(3) . . ?
C101 C02B H02A 109.5 . . ?
C101 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C101 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C19 122.2(3) . . ?
C2 C3 C19 117.5(3) . . ?
C101 C03B H03A 109.5 . . ?
C101 C03B H03B 109.5 . . ?
H03A C03B H03B 109.5 . . ?
C101 C03B H03C 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C25 121.5(3) . . ?
C5 C4 C25 119.6(3) . . ?
C101 C04B H04A 109.5 . . ?
C101 C04B H04B 109.5 . . ?
H04A C04B H04B 109.5 . . ?
C101 C04B H04C 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C31 116.1(3) . . ?
C4 C5 C31 124.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C37 117.3(3) . . ?
C1 C6 C37 123.6(3) . . ?
C105 C06B H06A 109.5 . . ?
C105 C06B H06B 109.5 . . ?
H06A C06B H06B 109.5 . . ?
C105 C06B H06C 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C1 120.9(3) . . ?
C12 C7 C1 121.4(3) . . ?
C105 C07B H07A 109.5 . . ?
C105 C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C105 C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C105 C08B H08A 109.5 . . ?
C105 C08B H08B 109.5 . . ?
H08A C08B H08B 109.5 . . ?
C105 C08B H08C 109.5 . . ?
H08A C08B H08C 109.5 . . ?
H08B C08B H08C 109.5 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 116.4(3) . . ?
C11 C10 C93 123.1(3) . . ?
C9 C10 C93 120.5(3) . . ?
C109 C10B H10A 109.5 . . ?
C109 C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C109 C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C109 C11B H11B 109.5 . . ?
C109 C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C109 C11B H11D 109.5 . . ?
H11B C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C109 C12B H12B 109.5 . . ?
C109 C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C109 C12B H12D 109.5 . . ?
H12B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C18 C13 C14 117.9(3) . . ?
C18 C13 C2 120.0(3) . . ?
C14 C13 C2 122.1(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 C97 122.8(4) . . ?
C17 C16 C97 120.0(4) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C116 C17B H17B 109.5 . . ?
C116 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C116 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C116 C18B H18B 109.5 . . ?
C116 C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C116 C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C3 120.5(3) . . ?
C24 C19 C3 121.1(3) . . ?
C116 C19B H19A 109.5 . . ?
C116 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C116 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C120 C21B H21B 109.5 . . ?
C120 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C120 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C101 121.4(4) . . ?
C23 C22 C101 121.4(4) . . ?
C120 C22B H22A 109.5 . . ?
C120 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C120 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C120 C23B H23B 109.5 . . ?
C120 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C120 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C19 C24 C23 120.5(4) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C30 117.3(3) . . ?
C26 C25 C4 124.3(3) . . ?
C30 C25 C4 118.4(3) . . ?
C124 C25B H25A 109.5 . . ?
C124 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C124 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C124 C26B H26B 109.5 . . ?
C124 C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C124 C26B H26D 109.5 . . ?
H26B C26B H26D 109.5 . . ?
H26C C26B H26D 109.5 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C124 C27B H27B 109.5 . . ?
C124 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C124 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 C105 123.1(3) . . ?
C29 C28 C105 119.4(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C128 C29B H29B 109.5 . . ?
C128 C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C128 C29B H29D 109.5 . . ?
H29B C29B H29D 109.5 . . ?
H29C C29B H29D 109.5 . . ?
C228 C29D H29E 109.5 . . ?
C228 C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C228 C29D H29G 109.5 . . ?
H29E C29D H29G 109.5 . . ?
H29F C29D H29G 109.5 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30A 119.3 . . ?
C25 C30 H30A 119.3 . . ?
C128 C30B H30B 109.5 . . ?
C128 C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C128 C30B H30D 109.5 . . ?
H30B C30B H30D 109.5 . . ?
H30C C30B H30D 109.5 . . ?
C228 C30D H30E 109.5 . . ?
C228 C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C228 C30D H30G 109.5 . . ?
H30E C30D H30G 109.5 . . ?
H30F C30D H30G 109.5 . . ?
C36 C31 C32 117.0(3) . . ?
C36 C31 C5 119.4(3) . . ?
C32 C31 C5 122.0(3) . . ?
C128 C31B H31A 109.5 . . ?
C128 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C128 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C228 C31D H31D 109.5 . . ?
C228 C31D H31E 109.5 . . ?
H31D C31D H31E 109.5 . . ?
C228 C31D H31F 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C232 C33D H33B 109.5 . . ?
C232 C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
C232 C33D H33D 109.5 . . ?
H33B C33D H33D 109.5 . . ?
H33C C33D H33D 109.5 . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 C109 120.7(3) . . ?
C33 C34 C109 121.9(3) . . ?
C232 C34D H34A 109.5 . . ?
C232 C34D H34B 109.5 . . ?
H34A C34D H34B 109.5 . . ?
C232 C34D H34C 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C34 C35 C36 123.0(3) . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C232 C35D H35B 109.5 . . ?
C232 C35D H35C 109.5 . . ?
H35B C35D H35C 109.5 . . ?
C232 C35D H35D 109.5 . . ?
H35B C35D H35D 109.5 . . ?
H35C C35D H35D 109.5 . . ?
C35 C36 C31 119.1(3) . . ?
C35 C36 C38 122.4(3) . . ?
C31 C36 C38 118.3(3) . . ?
C38 C37 C46 119.2(3) . . ?
C38 C37 C6 119.5(3) . . ?
C46 C37 C6 120.9(3) . . ?
C236 C37D H37A 109.5 . . ?
C236 C37D H37B 109.5 . . ?
H37A C37D H37B 109.5 . . ?
C236 C37D H37C 109.5 . . ?
H37A C37D H37C 109.5 . . ?
H37B C37D H37C 109.5 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 C36 117.4(3) . . ?
C39 C38 C36 123.5(3) . . ?
C236 C38D H38A 109.5 . . ?
C236 C38D H38B 109.5 . . ?
H38A C38D H38B 109.5 . . ?
C236 C38D H38C 109.5 . . ?
H38A C38D H38C 109.5 . . ?
H38B C38D H38C 109.5 . . ?
C40 C39 C44 116.6(3) . . ?
C40 C39 C38 123.8(3) . . ?
C44 C39 C38 119.6(3) . . ?
C236 C39D H39A 109.5 . . ?
C236 C39D H39B 109.5 . . ?
H39A C39D H39B 109.5 . . ?
C236 C39D H39C 109.5 . . ?
H39A C39D H39C 109.5 . . ?
H39B C39D H39C 109.5 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C240 C41D H41B 109.5 . . ?
C240 C41D H41C 109.5 . . ?
H41B C41D H41C 109.5 . . ?
C240 C41D H41D 109.5 . . ?
H41B C41D H41D 109.5 . . ?
H41C C41D H41D 109.5 . . ?
O1 C42 C41 122.1(3) . . ?
O1 C42 C43 117.2(3) . . ?
C41 C42 C43 120.0(3) . . ?
C240 C42D H42A 109.5 . . ?
C240 C42D H42B 109.5 . . ?
H42A C42D H42B 109.5 . . ?
C240 C42D H42C 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C57 122.6(3) . . ?
C44 C43 C57 118.5(3) . . ?
C240 C43D H43A 109.5 . . ?
C240 C43D H43B 109.5 . . ?
H43A C43D H43B 109.5 . . ?
C240 C43D H43C 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 109.5 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 C45 120.0(3) . . ?
C39 C44 C45 119.4(3) . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 C55 122.7(3) . . ?
C44 C45 C55 118.8(3) . . ?
C244 C45D H45A 109.5 . . ?
C244 C45D H45B 109.5 . . ?
H45A C45D H45B 109.5 . . ?
C244 C45D H45C 109.5 . . ?
H45A C45D H45C 109.5 . . ?
H45B C45D H45C 109.5 . . ?
C45 C46 C37 123.2(3) . . ?
C45 C46 H46A 118.4 . . ?
C37 C46 H46A 118.4 . . ?
C244 C46D H46B 109.5 . . ?
C244 C46D H46C 109.5 . . ?
H46B C46D H46C 109.5 . . ?
C244 C46D H46D 109.5 . . ?
H46B C46D H46D 109.5 . . ?
H46C C46D H46D 109.5 . . ?
C48 C47 C52 118.4(3) . . ?
C48 C47 C53 117.3(3) . . ?
C52 C47 C53 124.0(3) . . ?
C244 C47D H47A 109.5 . . ?
C244 C47D H47B 109.5 . . ?
H47A C47D H47B 109.5 . . ?
C244 C47D H47C 109.5 . . ?
H47A C47D H47C 109.5 . . ?
H47B C47D H47C 109.5 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 C63 123.7(3) . . ?
C47 C48 C63 116.3(3) . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 C69 118.5(3) . . ?
C48 C49 C69 121.4(3) . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 C75 120.9(3) . . ?
C51 C50 C75 118.9(3) . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 C81 121.8(3) . . ?
C50 C51 C81 117.9(3) . . ?
C51 C52 C47 119.1(3) . . ?
C51 C52 C87 121.7(3) . . ?
C47 C52 C87 119.1(3) . . ?
C251 C52D H52A 109.5 . . ?
C251 C52D H52B 109.5 . . ?
H52A C52D H52B 109.5 . . ?
C251 C52D H52C 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
C62 C53 C54 118.4(3) . . ?
C62 C53 C47 119.2(3) . . ?
C54 C53 C47 121.5(3) . . ?
C251 C53D H53A 109.5 . . ?
C251 C53D H53B 109.5 . . ?
H53A C53D H53B 109.5 . . ?
C251 C53D H53C 109.5 . . ?
H53A C53D H53C 109.5 . . ?
H53B C53D H53C 109.5 . . ?
C55 C54 C53 123.3(3) . . ?
C55 C54 H54A 118.4 . . ?
C53 C54 H54A 118.4 . . ?
C251 C54D H54B 109.5 . . ?
C251 C54D H54C 109.5 . . ?
H54B C54D H54C 109.5 . . ?
C251 C54D H54D 109.5 . . ?
H54B C54D H54D 109.5 . . ?
H54C C54D H54D 109.5 . . ?
C54 C55 C56 118.2(3) . . ?
C54 C55 C45 122.8(3) . . ?
C56 C55 C45 118.7(3) . . ?
C61 C56 C57 120.0(3) . . ?
C61 C56 C55 119.8(3) . . ?
C57 C56 C55 119.9(3) . . ?
C255 C56D H56A 109.5 . . ?
C255 C56D H56B 109.5 . . ?
H56A C56D H56B 109.5 . . ?
C255 C56D H56C 109.5 . . ?
H56A C56D H56C 109.5 . . ?
H56B C56D H56C 109.5 . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C43 123.6(3) . . ?
C56 C57 C43 117.9(3) . . ?
C255 C57D H57A 109.5 . . ?
C255 C57D H57B 109.5 . . ?
H57A C57D H57B 109.5 . . ?
C255 C57D H57C 109.5 . . ?
H57A C57D H57C 109.5 . . ?
H57B C57D H57C 109.5 . . ?
O2 C58 C57 117.8(3) . . ?
O2 C58 C59 120.7(3) . . ?
C57 C58 C59 120.9(3) . . ?
C255 C58D H58A 109.5 . . ?
C255 C58D H58B 109.5 . . ?
H58A C58D H58B 109.5 . . ?
C255 C58D H58C 109.5 . . ?
H58A C58D H58C 109.5 . . ?
H58B C58D H58C 109.5 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60A 119.5 . . ?
C61 C60 H60A 119.5 . . ?
C259 C60D H60B 109.5 . . ?
C259 C60D H60C 109.5 . . ?
H60B C60D H60C 109.5 . . ?
C259 C60D H60D 109.5 . . ?
H60B C60D H60D 109.5 . . ?
H60C C60D H60D 109.5 . . ?
C56 C61 C60 117.7(3) . . ?
C56 C61 C62 119.3(3) . . ?
C60 C61 C62 122.8(3) . . ?
C259 C61D H61A 109.5 . . ?
C259 C61D H61B 109.5 . . ?
H61A C61D H61B 109.5 . . ?
C259 C61D H61C 109.5 . . ?
H61A C61D H61C 109.5 . . ?
H61B C61D H61C 109.5 . . ?
C53 C62 C61 119.8(3) . . ?
C53 C62 C64 117.9(3) . . ?
C61 C62 C64 122.4(3) . . ?
C259 C62D H62A 109.5 . . ?
C259 C62D H62B 109.5 . . ?
H62A C62D H62B 109.5 . . ?
C259 C62D H62C 109.5 . . ?
H62A C62D H62C 109.5 . . ?
H62B C62D H62C 109.5 . . ?
C68 C63 C64 117.5(3) . . ?
C68 C63 C48 122.2(3) . . ?
C64 C63 C48 119.2(3) . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 C62 121.5(3) . . ?
C63 C64 C62 118.8(3) . . ?
C263 C64D H64A 109.5 . . ?
C263 C64D H64B 109.5 . . ?
H64A C64D H64B 109.5 . . ?
C263 C64D H64C 109.5 . . ?
H64A C64D H64C 109.5 . . ?
H64B C64D H64C 109.5 . . ?
C66 C65 C64 122.8(3) . . ?
C66 C65 H65A 118.6 . . ?
C64 C65 H65A 118.6 . . ?
C263 C65D H65B 109.5 . . ?
C263 C65D H65C 109.5 . . ?
H65B C65D H65C 109.5 . . ?
C263 C65D H65D 109.5 . . ?
H65B C65D H65D 109.5 . . ?
H65C C65D H65D 109.5 . . ?
C65 C66 C67 117.2(3) . . ?
C65 C66 C116 118.6(3) . . ?
C67 C66 C116 124.3(3) . . ?
C263 C66D H66A 109.5 . . ?
C263 C66D H66B 109.5 . . ?
H66A C66D H66B 109.5 . . ?
C263 C66D H66C 109.5 . . ?
H66A C66D H66C 109.5 . . ?
H66B C66D H66C 109.5 . . ?
C68 C67 C66 121.3(3) . . ?
C68 C67 H67A 119.4 . . ?
C66 C67 H67A 119.4 . . ?
C67 C68 C63 121.6(3) . . ?
C67 C68 H68A 119.2 . . ?
C63 C68 H68A 119.2 . . ?
C267 C68D H68B 109.5 . . ?
C267 C68D H68C 109.5 . . ?
H68B C68D H68C 109.5 . . ?
C267 C68D H68D 109.5 . . ?
H68B C68D H68D 109.5 . . ?
H68C C68D H68D 109.5 . . ?
C74 C69 C70 116.9(4) . . ?
C74 C69 C49 123.8(4) . . ?
C70 C69 C49 118.8(3) . . ?
C267 C69D H69A 109.5 . . ?
C267 C69D H69B 109.5 . . ?
H69A C69D H69B 109.5 . . ?
C267 C69D H69C 109.5 . . ?
H69A C69D H69C 109.5 . . ?
H69B C69D H69C 109.5 . . ?
C71 C70 C69 121.3(4) . . ?
C71 C70 H70A 119.3 . . ?
C69 C70 H70A 119.3 . . ?
C267 C70D H70B 109.5 . . ?
C267 C70D H70C 109.5 . . ?
H70B C70D H70C 109.5 . . ?
C267 C70D H70D 109.5 . . ?
H70B C70D H70D 109.5 . . ?
H70C C70D H70D 109.5 . . ?
C72 C71 C70 121.5(5) . . ?
C72 C71 H71A 119.3 . . ?
C70 C71 H71A 119.3 . . ?
C71 C72 C73 117.5(4) . . ?
C71 C72 C120 121.7(6) . . ?
C73 C72 C120 120.5(5) . . ?
C72 C73 C74 121.5(5) . . ?
C72 C73 H73A 119.2 . . ?
C74 C73 H73A 119.2 . . ?
C69 C74 C73 121.0(5) . . ?
C69 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C80 C75 C76 117.6(3) . . ?
C80 C75 C50 121.9(3) . . ?
C76 C75 C50 120.5(3) . . ?
C77 C76 C75 121.4(4) . . ?
C77 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
C76 C77 C78 121.9(4) . . ?
C76 C77 H77A 119.1 . . ?
C78 C77 H77A 119.1 . . ?
C77 C78 C79 116.6(3) . . ?
C77 C78 C124 119.5(4) . . ?
C79 C78 C124 123.9(4) . . ?
C78 C79 C80 121.9(4) . . ?
C78 C79 H79A 119.1 . . ?
C80 C79 H79A 119.1 . . ?
C75 C80 C79 120.6(4) . . ?
C75 C80 H80A 119.7 . . ?
C79 C80 H80A 119.7 . . ?
C86 C81 C82 117.4(3) . . ?
C86 C81 C51 122.3(3) . . ?
C82 C81 C51 120.3(3) . . ?
C83 C82 C81 121.6(4) . . ?
C83 C82 H82A 119.2 . . ?
C81 C82 H82A 119.2 . . ?
C82 C83 C84 121.3(4) . . ?
C82 C83 H83A 119.3 . . ?
C84 C83 H83A 119.3 . . ?
C83 C84 C85 117.2(3) . . ?
C83 C84 C128 120.5(4) . . ?
C85 C84 C128 122.2(4) . . ?
C84 C85 C86 121.8(4) . . ?
C84 C85 H85A 119.1 . . ?
C86 C85 H85A 119.1 . . ?
C81 C86 C85 120.5(4) . . ?
C81 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C88 C87 C92 116.9(3) . . ?
C88 C87 C52 123.6(3) . . ?
C92 C87 C52 119.3(3) . . ?
C89 C88 C87 121.3(3) . . ?
C89 C88 H88A 119.3 . . ?
C87 C88 H88A 119.3 . . ?
C88 C89 C90 121.8(3) . . ?
C88 C89 H89A 119.1 . . ?
C90 C89 H89A 119.1 . . ?
C89 C90 C91 116.6(3) . . ?
C89 C90 C132 122.6(3) . . ?
C91 C90 C132 120.8(3) . . ?
C92 C91 C90 122.2(3) . . ?
C92 C91 H91A 118.9 . . ?
C90 C91 H91A 118.9 . . ?
C91 C92 C87 120.9(3) . . ?
C91 C92 H92A 119.6 . . ?
C87 C92 H92A 119.6 . . ?
C95 C93 C96 107.9(6) . . ?
C95A C93 C10 112.2(8) . . ?
C95 C93 C10 111.4(5) . . ?
C96 C93 C10 109.3(4) . . ?
C95 C93 C94 109.7(7) . . ?
C96 C93 C94 109.0(6) . . ?
C10 C93 C94 109.5(5) . . ?
C95A C93 C94A 109.9(10) . . ?
C10 C93 C94A 108.1(8) . . ?
C95A C93 C96A 108.1(10) . . ?
C10 C93 C96A 110.0(8) . . ?
C94A C93 C96A 108.6(10) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94A H94D 109.5 . . ?
C93 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C95A H95D 109.5 . . ?
C93 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C93 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C96A H96D 109.5 . . ?
C93 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C93 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C98 C97 C100 116.6(8) . . ?
C98A C97 C99A 113.8(8) . . ?
C98 C97 C16 110.8(6) . . ?
C98A C97 C16 106.9(6) . . ?
C100 C97 C16 113.5(7) . . ?
C99A C97 C16 112.7(6) . . ?
C98A C97 C00B 106.0(8) . . ?
C99A C97 C00B 106.4(8) . . ?
C16 C97 C00B 110.9(7) . . ?
C98 C97 C99 104.8(8) . . ?
C100 C97 C99 103.3(8) . . ?
C16 C97 C99 106.6(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C100 H10V 109.5 . . ?
C97 C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
C97 C100 H10X 109.5 . . ?
H10V C100 H10X 109.5 . . ?
H10W C100 H10X 109.5 . . ?
C03B C101 C04B 109.6(7) . . ?
C102 C101 C103 112.9(7) . . ?
C102 C101 C22 112.0(5) . . ?
C03B C101 C22 110.3(5) . . ?
C04B C101 C22 114.1(6) . . ?
C103 C101 C22 107.9(5) . . ?
C03B C101 C02B 110.5(7) . . ?
C04B C101 C02B 106.0(7) . . ?
C22 C101 C02B 106.1(5) . . ?
C102 C101 C104 109.4(7) . . ?
C103 C101 C104 103.7(7) . . ?
C22 C101 C104 110.6(6) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C107 C105 C106 110.9(10) . . ?
C07B C105 C08B 108.3(10) . . ?
C07B C105 C06B 111.1(10) . . ?
C08B C105 C06B 108.4(10) . . ?
C107 C105 C108 109.3(10) . . ?
C106 C105 C108 108.2(10) . . ?
C07B C105 C28 109.5(7) . . ?
C107 C105 C28 108.8(9) . . ?
C106 C105 C28 111.6(9) . . ?
C08B C105 C28 109.0(8) . . ?
C06B C105 C28 110.5(8) . . ?
C108 C105 C28 107.9(9) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C111 C109 C112 119.1(7) . . ?
C11B C109 C12B 112.4(7) . . ?
C11B C109 C10B 105.4(7) . . ?
C12B C109 C10B 110.9(7) . . ?
C111 C109 C34 112.2(6) . . ?
C112 C109 C34 113.5(5) . . ?
C11B C109 C34 111.8(6) . . ?
C12B C109 C34 108.1(5) . . ?
C10B C109 C34 108.3(5) . . ?
C111 C109 C110 104.0(7) . . ?
C112 C109 C110 101.1(7) . . ?
C34 C109 C110 104.6(5) . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C110 H11G 109.5 . . ?
H11E C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
H11K C112 H11M 109.5 . . ?
H11L C112 H11M 109.5 . . ?
O1 C113 C114 103.2(17) . . ?
O1 C113 H11N 111.1 . . ?
C114 C113 H11N 111.1 . . ?
O1 C113 H11O 111.1 . . ?
C114 C113 H11O 111.1 . . ?
H11N C113 H11O 109.1 . . ?
C14B C13B O1 121(2) . . ?
C14B C13B H13A 107.1 . . ?
O1 C13B H13A 107.1 . . ?
C14B C13B H13B 107.1 . . ?
O1 C13B H13B 107.1 . . ?
H13A C13B H13B 106.8 . . ?
C115 C114 C113 119(2) . . ?
C115 C114 H11P 107.5 . . ?
C113 C114 H11P 107.5 . . ?
C115 C114 H11Q 107.5 . . ?
C113 C114 H11Q 107.5 . . ?
H11P C114 H11Q 107.0 . . ?
C13B C14B C15B 112.0(19) . . ?
C13B C14B H14B 109.2 . . ?
C15B C14B H14B 109.2 . . ?
C13B C14B H14H 109.2 . . ?
C15B C14B H14H 109.2 . . ?
H14B C14B H14H 107.9 . . ?
O2 C115 C114 117(3) . . ?
O2 C115 H12Z 108.1 . . ?
C114 C115 H12Z 108.1 . . ?
O2 C115 H13Q 108.1 . . ?
C114 C115 H13Q 108.1 . . ?
H12Z C115 H13Q 107.3 . . ?
O2 C15B C14B 104(3) . . ?
O2 C15B H15B 110.9 . . ?
C14B C15B H15B 110.9 . . ?
O2 C15B H15C 111.0 . . ?
C14B C15B H15C 111.0 . . ?
H15B C15B H15C 109.0 . . ?
C17B C116 C18B 109.3(6) . . ?
C117 C116 C119 109.2(10) . . ?
C17B C116 C19B 108.5(5) . . ?
C18B C116 C19B 108.9(6) . . ?
C117 C116 C118 109.0(10) . . ?
C119 C116 C118 109.6(10) . . ?
C17B C116 C66 109.0(4) . . ?
C18B C116 C66 108.7(4) . . ?
C117 C116 C66 110.3(8) . . ?
C119 C116 C66 110.0(8) . . ?
C19B C116 C66 112.4(5) . . ?
C118 C116 C66 108.7(8) . . ?
C116 C117 H11R 109.5 . . ?
C116 C117 H11S 109.5 . . ?
H11R C117 H11S 109.5 . . ?
C116 C117 H11T 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
C116 C118 H11U 109.5 . . ?
C116 C118 H11V 109.5 . . ?
H11U C118 H11V 109.5 . . ?
C116 C118 H11W 109.5 . . ?
H11U C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C116 C119 H11X 109.5 . . ?
C116 C119 H11Y 109.5 . . ?
H11X C119 H11Y 109.5 . . ?
C116 C119 H11Z 109.5 . . ?
H11X C119 H11Z 109.5 . . ?
H11Y C119 H11Z 109.5 . . ?
C21B C120 C22B 110.7(9) . . ?
C123 C120 C121 114.3(9) . . ?
C123 C120 C72 112.3(6) . . ?
C21B C120 C72 111.2(6) . . ?
C22B C120 C72 110.4(6) . . ?
C121 C120 C72 105.6(6) . . ?
C123 C120 C122 105.5(8) . . ?
C121 C120 C122 108.4(8) . . ?
C72 C120 C122 110.7(7) . . ?
C21B C120 C23B 109.2(8) . . ?
C22B C120 C23B 107.2(8) . . ?
C72 C120 C23B 108.1(7) . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
H12E C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
C120 C123 H12K 109.5 . . ?
C120 C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C120 C123 H12M 109.5 . . ?
H12K C123 H12M 109.5 . . ?
H12L C123 H12M 109.5 . . ?
C127 C124 C125 109.9(6) . . ?
C26B C124 C78 112.6(6) . . ?
C127 C124 C78 112.5(6) . . ?
C125 C124 C78 108.5(5) . . ?
C26B C124 C25B 110.2(6) . . ?
C78 C124 C25B 109.7(5) . . ?
C127 C124 C126 107.1(7) . . ?
C125 C124 C126 109.1(6) . . ?
C78 C124 C126 109.8(6) . . ?
C26B C124 C27B 111.1(7) . . ?
C78 C124 C27B 106.0(6) . . ?
C25B C124 C27B 107.0(6) . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C125 H12P 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C124 C126 H12Q 109.5 . . ?
C124 C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C124 C126 H12S 109.5 . . ?
H12Q C126 H12S 109.5 . . ?
H12R C126 H12S 109.5 . . ?
C124 C127 H12T 109.5 . . ?
C124 C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C124 C127 H12V 109.5 . . ?
H12T C127 H12V 109.5 . . ?
H12U C127 H12V 109.5 . . ?
C131 C128 C129 114.0(8) . . ?
C30B C128 C29B 114.4(8) . . ?
C30B C128 C84 115.4(5) . . ?
C131 C128 C84 113.7(5) . . ?
C129 C128 C84 113.4(7) . . ?
C29B C128 C84 111.4(7) . . ?
C30B C128 C31B 109.7(7) . . ?
C29B C128 C31B 102.1(8) . . ?
C84 C128 C31B 102.3(5) . . ?
C131 C128 C130 106.4(7) . . ?
C129 C128 C130 103.2(8) . . ?
C84 C128 C130 104.8(5) . . ?
C128 C129 H12W 109.5 . . ?
C128 C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
C128 C129 H12Y 109.5 . . ?
H12W C129 H12Y 109.5 . . ?
H12X C129 H12Y 109.5 . . ?
C128 C130 H13C 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C128 C130 H13R 109.5 . . ?
H13C C130 H13R 109.5 . . ?
H13D C130 H13R 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C133 C132 C135 112.0(6) . . ?
C34B C132 C35B 110.7(6) . . ?
C34B C132 C33B 108.1(6) . . ?
C35B C132 C33B 108.3(6) . . ?
C133 C132 C90 109.8(6) . . ?
C34B C132 C90 112.2(6) . . ?
C135 C132 C90 109.6(5) . . ?
C35B C132 C90 110.4(5) . . ?
C33B C132 C90 107.1(5) . . ?
C133 C132 C134 107.0(6) . . ?
C135 C132 C134 107.6(6) . . ?
C90 C132 C134 110.8(6) . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C133 H13J 109.5 . . ?
H13H C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C132 C33B H33E 109.5 . . ?
C132 C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C132 C33B H33G 109.5 . . ?
H33E C33B H33G 109.5 . . ?
H33F C33B H33G 109.5 . . ?
C132 C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C132 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C132 C34B H34D 109.5 . . ?
C132 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C132 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C132 C135 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C132 C135 H13P 109.5 . . ?
H13N C135 H13P 109.5 . . ?
H13O C135 H13P 109.5 . . ?
C132 C35B H35E 109.5 . . ?
C132 C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C132 C35B H35G 109.5 . . ?
H35E C35B H35G 109.5 . . ?
H35F C35B H35G 109.5 . . ?
C137 C136 C141 119.2(3) . . ?
C137 C136 C142 120.2(3) . . ?
C141 C136 C142 120.6(3) . . ?
C138 C137 C136 120.0(3) . . ?
C138 C137 C148 121.9(3) . . ?
C136 C137 C148 118.1(3) . . ?
C139 C138 C137 120.1(3) . . ?
C139 C138 C154 118.4(3) . . ?
C137 C138 C154 121.5(3) . . ?
C138 C139 C140 119.6(3) . . ?
C138 C139 C160 119.7(3) . . ?
C140 C139 C160 120.5(3) . . ?
C141 C140 C139 118.8(3) . . ?
C141 C140 C166 116.8(3) . . ?
C139 C140 C166 124.1(3) . . ?
C140 C141 C136 118.9(3) . . ?
C140 C141 C172 117.2(3) . . ?
C136 C141 C172 123.8(3) . . ?
C147 C142 C143 117.1(3) . . ?
C147 C142 C136 120.7(3) . . ?
C143 C142 C136 122.2(3) . . ?
C144 C143 C142 121.4(3) . . ?
C144 C143 H14C 119.3 . . ?
C142 C143 H14C 119.3 . . ?
C143 C144 C145 121.6(3) . . ?
C143 C144 H14D 119.2 . . ?
C145 C144 H14D 119.2 . . ?
C144 C145 C146 117.2(3) . . ?
C144 C145 C228 120.6(3) . . ?
C146 C145 C228 122.2(3) . . ?
C147 C146 C145 121.3(3) . . ?
C147 C146 H14E 119.4 . . ?
C145 C146 H14E 119.4 . . ?
C146 C147 C142 121.3(3) . . ?
C146 C147 H14F 119.3 . . ?
C142 C147 H14F 119.3 . . ?
C149 C148 C153 117.6(3) . . ?
C149 C148 C137 122.7(3) . . ?
C153 C148 C137 119.4(3) . . ?
C148 C149 C150 120.8(3) . . ?
C148 C149 H14G 119.6 . . ?
C150 C149 H14G 119.6 . . ?
C151 C150 C149 121.6(4) . . ?
C151 C150 H15D 119.2 . . ?
C149 C150 H15D 119.2 . . ?
C150 C151 C152 116.8(3) . . ?
C150 C151 C232 123.2(3) . . ?
C152 C151 C232 119.9(3) . . ?
C153 C152 C151 121.8(3) . . ?
C153 C152 H15E 119.1 . . ?
C151 C152 H15E 119.1 . . ?
C152 C153 C148 121.1(3) . . ?
C152 C153 H15F 119.5 . . ?
C148 C153 H15F 119.5 . . ?
C155 C154 C159 117.4(3) . . ?
C155 C154 C138 122.9(3) . . ?
C159 C154 C138 119.5(3) . . ?
C154 C155 C156 120.8(3) . . ?
C154 C155 H15G 119.6 . . ?
C156 C155 H15G 119.6 . . ?
C157 C156 C155 121.2(3) . . ?
C157 C156 H15H 119.4 . . ?
C155 C156 H15H 119.4 . . ?
C156 C157 C158 117.7(3) . . ?
C156 C157 C236 123.9(3) . . ?
C158 C157 C236 118.5(3) . . ?
C159 C158 C157 121.4(3) . . ?
C159 C158 H15I 119.3 . . ?
C157 C158 H15I 119.3 . . ?
C158 C159 C154 121.5(3) . . ?
C158 C159 H15J 119.3 . . ?
C154 C159 H15J 119.3 . . ?
C161 C160 C165 117.8(3) . . ?
C161 C160 C139 122.5(3) . . ?
C165 C160 C139 119.7(3) . . ?
C162 C161 C160 120.4(3) . . ?
C162 C161 H16A 119.8 . . ?
C160 C161 H16A 119.8 . . ?
C161 C162 C163 122.1(3) . . ?
C161 C162 H16B 119.0 . . ?
C163 C162 H16B 119.0 . . ?
C164 C163 C162 117.3(3) . . ?
C164 C163 C240 122.8(3) . . ?
C162 C163 C240 119.9(3) . . ?
C163 C164 C165 121.0(3) . . ?
C163 C164 H16C 119.5 . . ?
C165 C164 H16C 119.5 . . ?
C164 C165 C160 121.4(3) . . ?
C164 C165 H16D 119.3 . . ?
C160 C165 H16D 119.3 . . ?
C167 C166 C171 117.6(3) . . ?
C167 C166 C140 122.2(3) . . ?
C171 C166 C140 119.2(3) . . ?
C168 C167 C166 121.5(3) . . ?
C168 C167 H16E 119.3 . . ?
C166 C167 H16E 119.3 . . ?
C167 C168 C169 121.6(3) . . ?
C167 C168 H16F 119.2 . . ?
C169 C168 H16F 119.2 . . ?
C170 C169 C168 117.1(3) . . ?
C170 C169 C244 123.2(3) . . ?
C168 C169 C244 119.6(3) . . ?
C169 C170 C171 122.9(3) . . ?
C169 C170 H17E 118.5 . . ?
C171 C170 H17E 118.5 . . ?
C166 C171 C170 119.0(3) . . ?
C166 C171 C173 118.7(3) . . ?
C170 C171 C173 122.2(3) . . ?
C173 C172 C181 118.9(3) . . ?
C173 C172 C141 119.6(3) . . ?
C181 C172 C141 120.8(3) . . ?
C172 C173 C174 119.0(3) . . ?
C172 C173 C171 118.2(3) . . ?
C174 C173 C171 122.8(3) . . ?
C179 C174 C175 116.8(3) . . ?
C179 C174 C173 119.9(3) . . ?
C175 C174 C173 123.2(3) . . ?
C176 C175 C174 121.0(3) . . ?
C176 C175 H17F 119.5 . . ?
C174 C175 H17F 119.5 . . ?
C175 C176 C177 121.3(3) . . ?
C175 C176 H17G 119.4 . . ?
C177 C176 H17G 119.4 . . ?
O3 C177 C178 119.3(3) . . ?
O3 C177 C176 120.0(3) . . ?
C178 C177 C176 120.3(3) . . ?
C177 C178 C179 118.1(3) . . ?
C177 C178 C192 123.8(3) . . ?
C179 C178 C192 118.0(3) . . ?
C174 C179 C178 120.8(3) . . ?
C174 C179 C180 118.9(3) . . ?
C178 C179 C180 120.1(3) . . ?
C181 C180 C179 118.7(3) . . ?
C181 C180 C190 122.6(3) . . ?
C179 C180 C190 118.6(3) . . ?
C180 C181 C172 123.2(3) . . ?
C180 C181 H18E 118.4 . . ?
C172 C181 H18E 118.4 . . ?
C183 C182 C187 119.4(3) . . ?
C183 C182 C188 116.8(3) . . ?
C187 C182 C188 123.6(3) . . ?
C182 C183 C184 118.8(3) . . ?
C182 C183 C198 116.2(3) . . ?
C184 C183 C198 124.5(3) . . ?
C185 C184 C183 119.1(3) . . ?
C185 C184 C204 121.5(3) . . ?
C183 C184 C204 119.4(3) . . ?
C184 C185 C186 119.9(3) . . ?
C184 C185 C210 121.7(3) . . ?
C186 C185 C210 118.4(3) . . ?
C187 C186 C185 120.3(3) . . ?
C187 C186 C216 119.1(3) . . ?
C185 C186 C216 120.5(3) . . ?
C186 C187 C182 119.1(3) . . ?
C186 C187 C222 120.9(3) . . ?
C182 C187 C222 119.9(3) . . ?
C197 C188 C189 119.3(3) . . ?
C197 C188 C182 120.0(3) . . ?
C189 C188 C182 120.0(3) . . ?
C190 C189 C188 123.0(3) . . ?
C190 C189 H18F 118.5 . . ?
C188 C189 H18F 118.5 . . ?
C189 C190 C191 118.3(3) . . ?
C189 C190 C180 122.5(3) . . ?
C191 C190 C180 119.0(3) . . ?
C196 C191 C192 120.6(3) . . ?
C196 C191 C190 119.7(3) . . ?
C192 C191 C190 119.5(3) . . ?
C193 C192 C191 118.3(3) . . ?
C193 C192 C178 123.3(3) . . ?
C191 C192 C178 118.4(3) . . ?
O4 C193 C192 118.1(3) . . ?
O4 C193 C194 120.8(3) . . ?
C192 C193 C194 120.6(3) . . ?
C195 C194 C193 120.8(3) . . ?
C195 C194 H19D 119.6 . . ?
C193 C194 H19D 119.6 . . ?
C194 C195 C196 121.7(3) . . ?
C194 C195 H19E 119.2 . . ?
C196 C195 H19E 119.2 . . ?
C195 C196 C191 116.7(3) . . ?
C195 C196 C197 123.9(3) . . ?
C191 C196 C197 119.2(3) . . ?
C188 C197 C196 119.4(3) . . ?
C188 C197 C199 117.2(3) . . ?
C196 C197 C199 123.4(3) . . ?
C203 C198 C199 117.0(3) . . ?
C203 C198 C183 122.4(3) . . ?
C199 C198 C183 119.2(3) . . ?
C200 C199 C198 118.9(3) . . ?
C200 C199 C197 122.4(3) . . ?
C198 C199 C197 118.5(3) . . ?
C201 C200 C199 122.8(3) . . ?
C201 C200 H20B 118.6 . . ?
C199 C200 H20B 118.6 . . ?
C200 C201 C202 117.5(3) . . ?
C200 C201 C251 122.7(3) . . ?
C202 C201 C251 119.8(3) . . ?
C203 C202 C201 121.2(3) . . ?
C203 C202 H20C 119.4 . . ?
C201 C202 H20C 119.4 . . ?
C202 C203 C198 122.1(3) . . ?
C202 C203 H20D 118.9 . . ?
C198 C203 H20D 118.9 . . ?
C205 C204 C209 117.6(3) . . ?
C205 C204 C184 119.5(3) . . ?
C209 C204 C184 122.8(3) . . ?
C204 C205 C206 121.6(3) . . ?
C204 C205 H20E 119.2 . . ?
C206 C205 H20E 119.2 . . ?
C207 C206 C205 121.1(4) . . ?
C207 C206 H20F 119.4 . . ?
C205 C206 H20F 119.4 . . ?
C206 C207 C208 117.4(3) . . ?
C206 C207 C255 123.1(3) . . ?
C208 C207 C255 119.6(3) . . ?
C209 C208 C207 121.6(3) . . ?
C209 C208 H20G 119.2 . . ?
C207 C208 H20G 119.2 . . ?
C208 C209 C204 120.6(3) . . ?
C208 C209 H20H 119.7 . . ?
C204 C209 H20H 119.7 . . ?
C211 C210 C215 117.6(3) . . ?
C211 C210 C185 120.7(3) . . ?
C215 C210 C185 121.4(3) . . ?
C210 C211 C212 120.7(4) . . ?
C210 C211 H21E 119.6 . . ?
C212 C211 H21E 119.6 . . ?
C211 C212 C213 121.6(4) . . ?
C211 C212 H21F 119.2 . . ?
C213 C212 H21F 119.2 . . ?
C214 C213 C212 117.2(3) . . ?
C214 C213 C259 122.0(3) . . ?
C212 C213 C259 120.7(3) . . ?
C213 C214 C215 121.6(3) . . ?
C213 C214 H21G 119.2 . . ?
C215 C214 H21G 119.2 . . ?
C214 C215 C210 121.1(3) . . ?
C214 C215 H21H 119.4 . . ?
C210 C215 H21H 119.4 . . ?
C217 C216 C221 117.8(3) . . ?
C217 C216 C186 122.1(3) . . ?
C221 C216 C186 120.1(3) . . ?
C216 C217 C218 121.0(3) . . ?
C216 C217 H21I 119.5 . . ?
C218 C217 H21I 119.5 . . ?
C219 C218 C217 121.4(4) . . ?
C219 C218 H21J 119.3 . . ?
C217 C218 H21J 119.3 . . ?
C220 C219 C218 117.5(3) . . ?
C220 C219 C263 118.9(3) . . ?
C218 C219 C263 123.6(4) . . ?
C221 C220 C219 121.6(4) . . ?
C221 C220 H22D 119.2 . . ?
C219 C220 H22D 119.2 . . ?
C220 C221 C216 120.7(4) . . ?
C220 C221 H22E 119.6 . . ?
C216 C221 H22E 119.6 . . ?
C227 C222 C223 117.0(4) . . ?
C227 C222 C187 120.7(4) . . ?
C223 C222 C187 122.2(4) . . ?
C224 C223 C222 125.2(5) . . ?
C224 C223 H22F 117.4 . . ?
C222 C223 H22F 117.4 . . ?
C225 C224 C223 119.2(5) . . ?
C225 C224 H22G 120.4 . . ?
C223 C224 H22G 120.4 . . ?
C224 C225 C226 116.9(4) . . ?
C224 C225 C267 123.1(4) . . ?
C226 C225 C267 119.9(4) . . ?
C225 C226 C227 124.0(5) . . ?
C225 C226 H22H 118.0 . . ?
C227 C226 H22H 118.0 . . ?
C222 C227 C226 117.2(5) . . ?
C222 C227 H22I 121.4 . . ?
C226 C227 H22I 121.4 . . ?
C31D C228 C29D 110.1(7) . . ?
C230 C228 C229 112.5(7) . . ?
C31D C228 C145 116.5(5) . . ?
C230 C228 C145 111.0(5) . . ?
C29D C228 C145 112.6(6) . . ?
C229 C228 C145 111.7(6) . . ?
C230 C228 C231 107.6(6) . . ?
C229 C228 C231 108.4(7) . . ?
C145 C228 C231 105.3(5) . . ?
C31D C228 C30D 106.0(6) . . ?
C29D C228 C30D 107.5(7) . . ?
C145 C228 C30D 103.2(4) . . ?
C228 C229 H22J 109.5 . . ?
C228 C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C228 C229 H22L 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C228 C230 H23E 109.5 . . ?
C228 C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C228 C230 H23G 109.5 . . ?
H23E C230 H23G 109.5 . . ?
H23F C230 H23G 109.5 . . ?
C228 C231 H23H 109.5 . . ?
C228 C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C228 C231 H23J 109.5 . . ?
H23H C231 H23J 109.5 . . ?
H23I C231 H23J 109.5 . . ?
C234 C232 C233 109.5(7) . . ?
C35D C232 C151 112.9(6) . . ?
C234 C232 C151 114.8(7) . . ?
C233 C232 C151 110.0(5) . . ?
C35D C232 C34D 110.3(7) . . ?
C151 C232 C34D 109.4(6) . . ?
C35D C232 C33D 111.3(6) . . ?
C151 C232 C33D 105.5(5) . . ?
C34D C232 C33D 107.2(7) . . ?
C234 C232 C235 107.3(7) . . ?
C233 C232 C235 107.7(6) . . ?
C151 C232 C235 107.3(6) . . ?
C232 C233 H23K 109.5 . . ?
C232 C233 H23L 109.5 . . ?
H23K C233 H23L 109.5 . . ?
C232 C233 H23M 109.5 . . ?
H23K C233 H23M 109.5 . . ?
H23L C233 H23M 109.5 . . ?
C232 C234 H23N 109.5 . . ?
C232 C234 H23O 109.5 . . ?
H23N C234 H23O 109.5 . . ?
C232 C234 H23P 109.5 . . ?
H23N C234 H23P 109.5 . . ?
H23O C234 H23P 109.5 . . ?
C232 C235 H23Q 109.5 . . ?
C232 C235 H23R 109.5 . . ?
H23Q C235 H23R 109.5 . . ?
C232 C235 H23S 109.5 . . ?
H23Q C235 H23S 109.5 . . ?
H23R C235 H23S 109.5 . . ?
C238 C236 C239 109.3(10) . . ?
C39D C236 C37D 112.4(9) . . ?
C39D C236 C38D 108.1(10) . . ?
C37D C236 C38D 108.6(10) . . ?
C238 C236 C237 107.4(9) . . ?
C239 C236 C237 111.0(10) . . ?
C238 C236 C157 111.2(8) . . ?
C239 C236 C157 110.1(9) . . ?
C39D C236 C157 108.3(7) . . ?
C37D C236 C157 108.4(9) . . ?
C38D C236 C157 111.1(9) . . ?
C237 C236 C157 107.9(7) . . ?
C236 C237 H23T 109.5 . . ?
C236 C237 H23U 109.5 . . ?
H23T C237 H23U 109.5 . . ?
C236 C237 H23V 109.5 . . ?
H23T C237 H23V 109.5 . . ?
H23U C237 H23V 109.5 . . ?
C236 C238 H23W 109.5 . . ?
C236 C238 H23X 109.5 . . ?
H23W C238 H23X 109.5 . . ?
C236 C238 H23Y 109.5 . . ?
H23W C238 H23Y 109.5 . . ?
H23X C238 H23Y 109.5 . . ?
C236 C239 H23Z 109.5 . . ?
C236 C239 H24B 109.5 . . ?
H23Z C239 H24B 109.5 . . ?
C236 C239 H24C 109.5 . . ?
H23Z C239 H24C 109.5 . . ?
H24B C239 H24C 109.5 . . ?
C43D C240 C41D 111.2(9) . . ?
C242 C240 C243 110.8(9) . . ?
C242 C240 C163 112.8(8) . . ?
C43D C240 C163 112.4(8) . . ?
C41D C240 C163 111.0(7) . . ?
C243 C240 C163 111.7(8) . . ?
C43D C240 C42D 109.4(8) . . ?
C41D C240 C42D 106.9(8) . . ?
C163 C240 C42D 105.6(6) . . ?
C242 C240 C241 109.4(9) . . ?
C243 C240 C241 106.4(8) . . ?
C163 C240 C241 105.4(7) . . ?
C240 C241 H24D 109.5 . . ?
C240 C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C240 C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C240 C242 H24G 109.5 . . ?
C240 C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C240 C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C240 C243 H24J 109.5 . . ?
C240 C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?
C240 C243 H24L 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C47D C244 C46D 111.6(9) . . ?
C247 C244 C246 110.8(9) . . ?
C47D C244 C45D 107.5(6) . . ?
C46D C244 C45D 107.7(9) . . ?
C247 C244 C245 107.9(10) . . ?
C246 C244 C245 107.8(9) . . ?
C247 C244 C169 112.2(8) . . ?
C47D C244 C169 111.8(4) . . ?
C46D C244 C169 108.9(9) . . ?
C246 C244 C169 109.5(6) . . ?
C45D C244 C169 109.2(6) . . ?
C245 C244 C169 108.5(9) . . ?
C244 C245 H24M 109.5 . . ?
C244 C245 H24N 109.5 . . ?
H24M C245 H24N 109.5 . . ?
C244 C245 H24O 109.5 . . ?
H24M C245 H24O 109.5 . . ?
H24N C245 H24O 109.5 . . ?
C244 C246 H24P 109.5 . . ?
C244 C246 H24Q 109.5 . . ?
H24P C246 H24Q 109.5 . . ?
C244 C246 H24R 109.5 . . ?
H24P C246 H24R 109.5 . . ?
H24Q C246 H24R 109.5 . . ?
C244 C247 H24S 109.5 . . ?
C244 C247 H24T 109.5 . . ?
H24S C247 H24T 109.5 . . ?
C244 C247 H24U 109.5 . . ?
H24S C247 H24U 109.5 . . ?
H24T C247 H24U 109.5 . . ?
O3 C248 C249 112.7(9) . . ?
O3 C248 H24V 109.1 . . ?
C249 C248 H24V 109.1 . . ?
O3 C248 H24W 109.1 . . ?
C249 C248 H24W 109.1 . . ?
H24V C248 H24W 107.8 . . ?
C49D C48D O3 102.7(8) . . ?
C49D C48D H48A 111.2 . . ?
O3 C48D H48A 111.2 . . ?
C49D C48D H48B 111.2 . . ?
O3 C48D H48B 111.2 . . ?
H48A C48D H48B 109.1 . . ?
C250 C249 C248 103.1(10) . . ?
C250 C249 H24X 111.1 . . ?
C248 C249 H24X 111.1 . . ?
C250 C249 H24Y 111.1 . . ?
C248 C249 H24Y 111.1 . . ?
H24X C249 H24Y 109.1 . . ?
C48D C49D C50D 110.3(11) . . ?
C48D C49D H49A 109.6 . . ?
C50D C49D H49A 109.6 . . ?
C48D C49D H49B 109.6 . . ?
C50D C49D H49B 109.6 . . ?
H49A C49D H49B 108.1 . . ?
O4 C250 C249 97.4(10) . . ?
O4 C250 H25D 112.3 . . ?
C249 C250 H25D 112.3 . . ?
O4 C250 H25E 112.3 . . ?
C249 C250 H25E 112.3 . . ?
H25D C250 H25E 109.9 . . ?
O4 C50D C49D 118.6(13) . . ?
O4 C50D H50A 107.7 . . ?
C49D C50D H50A 107.7 . . ?
O4 C50D H50B 107.7 . . ?
C49D C50D H50B 107.7 . . ?
H50A C50D H50B 107.1 . . ?
C52D C251 C53D 110.0(8) . . ?
C252 C251 C254 107.9(9) . . ?
C252 C251 C253 110.2(9) . . ?
C254 C251 C253 107.9(10) . . ?
C52D C251 C201 112.1(7) . . ?
C53D C251 C201 109.3(5) . . ?
C252 C251 C201 110.9(7) . . ?
C254 C251 C201 111.7(8) . . ?
C253 C251 C201 108.1(8) . . ?
C52D C251 C54D 107.5(8) . . ?
C53D C251 C54D 110.1(7) . . ?
C201 C251 C54D 107.8(6) . . ?
C251 C252 H25F 109.5 . . ?
C251 C252 H25G 109.5 . . ?
H25F C252 H25G 109.5 . . ?
C251 C252 H25H 109.5 . . ?
H25F C252 H25H 109.5 . . ?
H25G C252 H25H 109.5 . . ?
C251 C253 H25I 109.5 . . ?
C251 C253 H25J 109.5 . . ?
H25I C253 H25J 109.5 . . ?
C251 C253 H25K 109.5 . . ?
H25I C253 H25K 109.5 . . ?
H25J C253 H25K 109.5 . . ?
C251 C254 H25L 109.5 . . ?
C251 C254 H25M 109.5 . . ?
H25L C254 H25M 109.5 . . ?
C251 C254 H25N 109.5 . . ?
H25L C254 H25N 109.5 . . ?
H25M C254 H25N 109.5 . . ?
C258 C255 C256 111.8(7) . . ?
C57D C255 C56D 112.1(6) . . ?
C57D C255 C58D 110.2(7) . . ?
C56D C255 C58D 105.8(6) . . ?
C258 C255 C207 108.9(6) . . ?
C57D C255 C207 109.6(6) . . ?
C256 C255 C207 111.5(5) . . ?
C56D C255 C207 111.4(5) . . ?
C58D C255 C207 107.5(6) . . ?
C258 C255 C257 109.2(7) . . ?
C256 C255 C257 106.6(6) . . ?
C207 C255 C257 108.8(6) . . ?
C255 C256 H25O 109.5 . . ?
C255 C256 H25P 109.5 . . ?
H25O C256 H25P 109.5 . . ?
C255 C256 H25Q 109.5 . . ?
H25O C256 H25Q 109.5 . . ?
H25P C256 H25Q 109.5 . . ?
C255 C257 H25R 109.5 . . ?
C255 C257 H25S 109.5 . . ?
H25R C257 H25S 109.5 . . ?
C255 C257 H25T 109.5 . . ?
H25R C257 H25T 109.5 . . ?
H25S C257 H25T 109.5 . . ?
C255 C258 H25U 109.5 . . ?
C255 C258 H25V 109.5 . . ?
H25U C258 H25V 109.5 . . ?
C255 C258 H25W 109.5 . . ?
H25U C258 H25W 109.5 . . ?
H25V C258 H25W 109.5 . . ?
C260 C259 C262 113.3(9) . . ?
C61D C259 C60D 109.7(9) . . ?
C61D C259 C62D 109.3(9) . . ?
C60D C259 C62D 109.1(8) . . ?
C260 C259 C213 111.9(8) . . ?
C262 C259 C213 108.4(7) . . ?
C61D C259 C213 112.2(8) . . ?
C60D C259 C213 108.8(7) . . ?
C62D C259 C213 107.7(7) . . ?
C260 C259 C261 107.9(9) . . ?
C262 C259 C261 105.3(9) . . ?
C213 C259 C261 109.8(7) . . ?
C259 C260 H26E 109.5 . . ?
C259 C260 H26F 109.5 . . ?
H26E C260 H26F 109.5 . . ?
C259 C260 H26G 109.5 . . ?
H26E C260 H26G 109.5 . . ?
H26F C260 H26G 109.5 . . ?
C259 C261 H26H 109.5 . . ?
C259 C261 H26I 109.5 . . ?
H26H C261 H26I 109.5 . . ?
C259 C261 H26J 109.5 . . ?
H26H C261 H26J 109.5 . . ?
H26I C261 H26J 109.5 . . ?
C259 C262 H26K 109.5 . . ?
C259 C262 H26L 109.5 . . ?
H26K C262 H26L 109.5 . . ?
C259 C262 H26M 109.5 . . ?
H26K C262 H26M 109.5 . . ?
H26L C262 H26M 109.5 . . ?
C266 C263 C265 115.3(9) . . ?
C266 C263 C219 113.1(5) . . ?
C265 C263 C219 112.6(8) . . ?
C64D C263 C219 114.8(6) . . ?
C64D C263 C65D 110.4(9) . . ?
C219 C263 C65D 110.3(8) . . ?
C64D C263 C66D 109.7(6) . . ?
C219 C263 C66D 104.2(5) . . ?
C65D C263 C66D 107.1(9) . . ?
C266 C263 C264 102.6(6) . . ?
C265 C263 C264 108.2(9) . . ?
C219 C263 C264 103.8(5) . . ?
C263 C264 H26N 109.5 . . ?
C263 C264 H26O 109.5 . . ?
H26N C264 H26O 109.5 . . ?
C263 C264 H26P 109.5 . . ?
H26N C264 H26P 109.5 . . ?
H26O C264 H26P 109.5 . . ?
C263 C265 H26Q 109.5 . . ?
C263 C265 H26R 109.5 . . ?
H26Q C265 H26R 109.5 . . ?
C263 C265 H26S 109.5 . . ?
H26Q C265 H26S 109.5 . . ?
H26R C265 H26S 109.5 . . ?
C263 C266 H26T 109.5 . . ?
C263 C266 H26U 109.5 . . ?
H26T C266 H26U 109.5 . . ?
C263 C266 H26V 109.5 . . ?
H26T C266 H26V 109.5 . . ?
H26U C266 H26V 109.5 . . ?
C269 C267 C270 111.0(8) . . ?
C68D C267 C69D 109.2(8) . . ?
C269 C267 C268 108.4(8) . . ?
C270 C267 C268 111.7(7) . . ?
C68D C267 C70D 110.4(7) . . ?
C69D C267 C70D 107.9(8) . . ?
C68D C267 C225 111.8(7) . . ?
C269 C267 C225 112.3(8) . . ?
C270 C267 C225 109.6(6) . . ?
C69D C267 C225 110.1(8) . . ?
C268 C267 C225 103.7(6) . . ?
C70D C267 C225 107.3(6) . . ?
C267 C268 H26W 109.5 . . ?
C267 C268 H26X 109.5 . . ?
H26W C268 H26X 109.5 . . ?
C267 C268 H26Y 109.5 . . ?
H26W C268 H26Y 109.5 . . ?
H26X C268 H26Y 109.5 . . ?
C267 C269 H26Z 109.5 . . ?
C267 C269 H27E 109.5 . . ?
H26Z C269 H27E 109.5 . . ?
C267 C269 H27F 109.5 . . ?
H26Z C269 H27F 109.5 . . ?
H27E C269 H27F 109.5 . . ?
C267 C270 H27G 109.5 . . ?
C267 C270 H27H 109.5 . . ?
H27G C270 H27H 109.5 . . ?
C267 C270 H27I 109.5 . . ?
H27G C270 H27I 109.5 . . ?
H27H C270 H27I 109.5 . . ?
Cl1 C271 Cl2 119.6(8) . . ?
Cl1 C271 H27J 107.4 . . ?
Cl2 C271 H27J 107.4 . . ?
Cl1 C271 H27K 107.4 . . ?
Cl2 C271 H27K 107.4 . . ?
H27J C271 H27K 106.9 . . ?
Cl3 C272 Cl4 111.5(7) . . ?
Cl3 C272 H27L 109.3 . . ?
Cl4 C272 H27L 109.3 . . ?
Cl3 C272 H27M 109.3 . . ?
Cl4 C272 H27M 109.3 . . ?
H27L C272 H27M 108.0 . . ?
Cl6 C273 Cl5 119.7(7) . . ?
Cl6 C273 H27N 107.4 . . ?
Cl5 C273 H27N 107.4 . . ?
Cl6 C273 H27S 107.4 . . ?
Cl5 C273 H27S 107.4 . . ?
H27N C273 H27S 106.9 . . ?
Cl8 C274 Cl7 109.5(9) . . ?
Cl8 C274 H27O 109.8 . . ?
Cl7 C274 H27O 109.8 . . ?
Cl8 C274 H27P 109.8 . . ?
Cl7 C274 H27P 109.8 . . ?
H27O C274 H27P 108.2 . . ?
Cl9 C275 Cl10 114.0(9) . . ?
Cl9 C275 H27Q 108.8 . . ?
Cl10 C275 H27Q 108.8 . . ?
Cl9 C275 H27R 108.8 . . ?
Cl10 C275 H27R 108.8 . . ?
H27Q C275 H27R 107.6 . . ?
C113 O1 C42 124.7(11) . . ?
C42 O1 C13B 115.1(11) . . ?
C58 O2 C115 121.7(15) . . ?
C58 O2 C15B 118.5(15) . . ?
C248 O3 C177 128.6(6) . . ?
C177 O3 C48D 111.7(5) . . ?
C50D O4 C193 127.9(7) . . ?
C193 O4 C250 112.7(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
C6 C1 C2 C3 -5.5(5) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C6 C1 C2 C13 174.2(3) . . . . ?
C7 C1 C2 C13 -2.6(5) . . . . ?
C1 C2 C3 C4 11.0(5) . . . . ?
C13 C2 C3 C4 -168.6(3) . . . . ?
C1 C2 C3 C19 -168.5(3) . . . . ?
C13 C2 C3 C19 11.9(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C19 C3 C4 C5 179.8(3) . . . . ?
C2 C3 C4 C25 -175.2(3) . . . . ?
C19 C3 C4 C25 4.2(5) . . . . ?
C3 C4 C5 C6 -17.1(5) . . . . ?
C25 C4 C5 C6 158.6(3) . . . . ?
C3 C4 C5 C31 152.9(3) . . . . ?
C25 C4 C5 C31 -31.5(5) . . . . ?
C4 C5 C6 C1 22.6(5) . . . . ?
C31 C5 C6 C1 -148.2(3) . . . . ?
C4 C5 C6 C37 -154.9(3) . . . . ?
C31 C5 C6 C37 34.4(4) . . . . ?
C2 C1 C6 C5 -11.3(5) . . . . ?
C7 C1 C6 C5 165.5(3) . . . . ?
C2 C1 C6 C37 166.0(3) . . . . ?
C7 C1 C6 C37 -17.2(5) . . . . ?
C2 C1 C7 C8 130.6(3) . . . . ?
C6 C1 C7 C8 -46.2(4) . . . . ?
C2 C1 C7 C12 -54.6(4) . . . . ?
C6 C1 C7 C12 128.6(3) . . . . ?
C12 C7 C8 C9 -4.7(5) . . . . ?
C1 C7 C8 C9 170.3(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C11 3.5(5) . . . . ?
C8 C9 C10 C93 -174.6(3) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C93 C10 C11 C12 175.4(3) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C8 C7 C12 C11 5.5(5) . . . . ?
C1 C7 C12 C11 -169.5(3) . . . . ?
C1 C2 C13 C18 -69.7(4) . . . . ?
C3 C2 C13 C18 109.9(4) . . . . ?
C1 C2 C13 C14 112.4(4) . . . . ?
C3 C2 C13 C14 -68.0(4) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
C2 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C14 C15 C16 C97 -175.7(4) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C97 C16 C17 C18 175.2(4) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
C2 C13 C18 C17 -176.2(4) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C4 C3 C19 C20 -80.3(4) . . . . ?
C2 C3 C19 C20 99.2(4) . . . . ?
C4 C3 C19 C24 108.0(4) . . . . ?
C2 C3 C19 C24 -72.5(4) . . . . ?
C24 C19 C20 C21 3.2(6) . . . . ?
C3 C19 C20 C21 -168.8(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C23 -3.5(6) . . . . ?
C20 C21 C22 C101 174.0(4) . . . . ?
C21 C22 C23 C24 4.0(6) . . . . ?
C101 C22 C23 C24 -173.5(4) . . . . ?
C20 C19 C24 C23 -2.8(5) . . . . ?
C3 C19 C24 C23 169.2(3) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C3 C4 C25 C26 -55.4(5) . . . . ?
C5 C4 C25 C26 129.0(4) . . . . ?
C3 C4 C25 C30 126.0(4) . . . . ?
C5 C4 C25 C30 -49.5(4) . . . . ?
C30 C25 C26 C27 3.1(5) . . . . ?
C4 C25 C26 C27 -175.5(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C26 C27 C28 C105 177.4(3) . . . . ?
C27 C28 C29 C30 2.9(5) . . . . ?
C105 C28 C29 C30 -176.1(3) . . . . ?
C28 C29 C30 C25 -1.2(6) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
C4 C25 C30 C29 176.9(3) . . . . ?
C6 C5 C31 C36 -13.8(5) . . . . ?
C4 C5 C31 C36 175.9(3) . . . . ?
C6 C5 C31 C32 151.0(3) . . . . ?
C4 C5 C31 C32 -19.2(5) . . . . ?
C36 C31 C32 C33 3.6(6) . . . . ?
C5 C31 C32 C33 -161.6(4) . . . . ?
C31 C32 C33 C34 2.4(7) . . . . ?
C32 C33 C34 C35 -4.5(7) . . . . ?
C32 C33 C34 C109 170.7(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C109 C34 C35 C36 -174.7(4) . . . . ?
C34 C35 C36 C31 5.4(6) . . . . ?
C34 C35 C36 C38 -179.3(4) . . . . ?
C32 C31 C36 C35 -7.2(5) . . . . ?
C5 C31 C36 C35 158.4(3) . . . . ?
C32 C31 C36 C38 177.2(3) . . . . ?
C5 C31 C36 C38 -17.2(5) . . . . ?
C5 C6 C37 C38 -24.5(4) . . . . ?
C1 C6 C37 C38 158.2(3) . . . . ?
C5 C6 C37 C46 147.8(3) . . . . ?
C1 C6 C37 C46 -29.6(5) . . . . ?
C46 C37 C38 C39 1.3(5) . . . . ?
C6 C37 C38 C39 173.7(3) . . . . ?
C46 C37 C38 C36 -179.3(3) . . . . ?
C6 C37 C38 C36 -6.9(5) . . . . ?
C35 C36 C38 C37 -147.9(3) . . . . ?
C31 C36 C38 C37 27.5(5) . . . . ?
C35 C36 C38 C39 31.5(5) . . . . ?
C31 C36 C38 C39 -153.0(3) . . . . ?
C37 C38 C39 C40 -167.8(3) . . . . ?
C36 C38 C39 C40 12.8(5) . . . . ?
C37 C38 C39 C44 8.3(5) . . . . ?
C36 C38 C39 C44 -171.1(3) . . . . ?
C44 C39 C40 C41 2.4(5) . . . . ?
C38 C39 C40 C41 178.6(4) . . . . ?
C39 C40 C41 C42 4.9(6) . . . . ?
C40 C41 C42 O1 -172.6(4) . . . . ?
C40 C41 C42 C43 -2.2(6) . . . . ?
O1 C42 C43 C44 163.2(3) . . . . ?
C41 C42 C43 C44 -7.7(5) . . . . ?
O1 C42 C43 C57 -14.1(5) . . . . ?
C41 C42 C43 C57 175.0(3) . . . . ?
C42 C43 C44 C39 15.1(5) . . . . ?
C57 C43 C44 C39 -167.4(3) . . . . ?
C42 C43 C44 C45 -161.5(3) . . . . ?
C57 C43 C44 C45 16.0(5) . . . . ?
C40 C39 C44 C43 -12.3(5) . . . . ?
C38 C39 C44 C43 171.3(3) . . . . ?
C40 C39 C44 C45 164.3(3) . . . . ?
C38 C39 C44 C45 -12.1(5) . . . . ?
C43 C44 C45 C46 -177.2(3) . . . . ?
C39 C44 C45 C46 6.1(5) . . . . ?
C43 C44 C45 C55 5.8(4) . . . . ?
C39 C44 C45 C55 -170.8(3) . . . . ?
C44 C45 C46 C37 3.8(5) . . . . ?
C55 C45 C46 C37 -179.4(3) . . . . ?
C38 C37 C46 C45 -7.6(5) . . . . ?
C6 C37 C46 C45 -179.9(3) . . . . ?
C52 C47 C48 C49 21.1(5) . . . . ?
C53 C47 C48 C49 -152.6(3) . . . . ?
C52 C47 C48 C63 -152.7(3) . . . . ?
C53 C47 C48 C63 33.5(4) . . . . ?
C47 C48 C49 C50 -11.1(5) . . . . ?
C63 C48 C49 C50 162.3(3) . . . . ?
C47 C48 C49 C69 158.4(3) . . . . ?
C63 C48 C49 C69 -28.3(5) . . . . ?
C48 C49 C50 C51 -3.8(5) . . . . ?
C69 C49 C50 C51 -173.6(3) . . . . ?
C48 C49 C50 C75 176.1(3) . . . . ?
C69 C49 C50 C75 6.3(5) . . . . ?
C49 C50 C51 C52 8.6(5) . . . . ?
C75 C50 C51 C52 -171.3(3) . . . . ?
C49 C50 C51 C81 -175.1(3) . . . . ?
C75 C50 C51 C81 5.0(5) . . . . ?
C50 C51 C52 C47 1.5(5) . . . . ?
C81 C51 C52 C47 -174.5(3) . . . . ?
C50 C51 C52 C87 -176.4(3) . . . . ?
C81 C51 C52 C87 7.5(5) . . . . ?
C48 C47 C52 C51 -16.2(5) . . . . ?
C53 C47 C52 C51 157.1(3) . . . . ?
C48 C47 C52 C87 161.8(3) . . . . ?
C53 C47 C52 C87 -24.9(5) . . . . ?
C48 C47 C53 C62 -17.5(4) . . . . ?
C52 C47 C53 C62 169.1(3) . . . . ?
C48 C47 C53 C54 151.7(3) . . . . ?
C52 C47 C53 C54 -21.7(5) . . . . ?
C62 C53 C54 C55 -5.4(5) . . . . ?
C47 C53 C54 C55 -174.7(3) . . . . ?
C53 C54 C55 C56 5.1(5) . . . . ?
C53 C54 C55 C45 178.9(3) . . . . ?
C46 C45 C55 C54 -6.6(5) . . . . ?
C44 C45 C55 C54 170.3(3) . . . . ?
C46 C45 C55 C56 167.1(3) . . . . ?
C44 C45 C55 C56 -16.0(4) . . . . ?
C54 C55 C56 C61 3.8(4) . . . . ?
C45 C55 C56 C61 -170.2(3) . . . . ?
C54 C55 C56 C57 177.9(3) . . . . ?
C45 C55 C56 C57 3.9(4) . . . . ?
C61 C56 C57 C58 17.1(5) . . . . ?
C55 C56 C57 C58 -157.0(3) . . . . ?
C61 C56 C57 C43 -168.2(3) . . . . ?
C55 C56 C57 C43 17.7(4) . . . . ?
C42 C43 C57 C58 -36.3(5) . . . . ?
C44 C43 C57 C58 146.3(3) . . . . ?
C42 C43 C57 C56 149.3(3) . . . . ?
C44 C43 C57 C56 -28.0(4) . . . . ?
C56 C57 C58 O2 159.7(3) . . . . ?
C43 C57 C58 O2 -14.6(5) . . . . ?
C56 C57 C58 C59 -11.4(5) . . . . ?
C43 C57 C58 C59 174.3(3) . . . . ?
O2 C58 C59 C60 -170.7(3) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 C61 5.7(5) . . . . ?
C57 C56 C61 C60 -11.4(5) . . . . ?
C55 C56 C61 C60 162.6(3) . . . . ?
C57 C56 C61 C62 173.8(3) . . . . ?
C55 C56 C61 C62 -12.1(5) . . . . ?
C59 C60 C61 C56 0.0(5) . . . . ?
C59 C60 C61 C62 174.5(3) . . . . ?
C54 C53 C62 C61 -3.2(4) . . . . ?
C47 C53 C62 C61 166.3(3) . . . . ?
C54 C53 C62 C64 177.1(3) . . . . ?
C47 C53 C62 C64 -13.4(4) . . . . ?
C56 C61 C62 C53 11.8(5) . . . . ?
C60 C61 C62 C53 -162.6(3) . . . . ?
C56 C61 C62 C64 -168.6(3) . . . . ?
C60 C61 C62 C64 17.0(5) . . . . ?
C49 C48 C63 C68 -25.2(5) . . . . ?
C47 C48 C63 C68 148.4(3) . . . . ?
C49 C48 C63 C64 167.2(3) . . . . ?
C47 C48 C63 C64 -19.2(5) . . . . ?
C68 C63 C64 C65 -5.4(5) . . . . ?
C48 C63 C64 C65 162.9(3) . . . . ?
C68 C63 C64 C62 -179.8(3) . . . . ?
C48 C63 C64 C62 -11.6(5) . . . . ?
C53 C62 C64 C65 -146.3(3) . . . . ?
C61 C62 C64 C65 34.1(5) . . . . ?
C53 C62 C64 C63 28.0(4) . . . . ?
C61 C62 C64 C63 -151.6(3) . . . . ?
C63 C64 C65 C66 2.7(5) . . . . ?
C62 C64 C65 C66 176.9(3) . . . . ?
C64 C65 C66 C67 1.9(5) . . . . ?
C64 C65 C66 C116 -176.9(3) . . . . ?
C65 C66 C67 C68 -3.6(5) . . . . ?
C116 C66 C67 C68 175.1(3) . . . . ?
C66 C67 C68 C63 0.8(6) . . . . ?
C64 C63 C68 C67 3.8(5) . . . . ?
C48 C63 C68 C67 -164.1(3) . . . . ?
C50 C49 C69 C74 -54.8(5) . . . . ?
C48 C49 C69 C74 135.7(4) . . . . ?
C50 C49 C69 C70 116.3(4) . . . . ?
C48 C49 C69 C70 -53.2(5) . . . . ?
C74 C69 C70 C71 5.6(6) . . . . ?
C49 C69 C70 C71 -166.1(4) . . . . ?
C69 C70 C71 C72 -1.7(7) . . . . ?
C70 C71 C72 C73 -2.7(7) . . . . ?
C70 C71 C72 C120 170.7(4) . . . . ?
C71 C72 C73 C74 3.1(7) . . . . ?
C120 C72 C73 C74 -170.4(4) . . . . ?
C70 C69 C74 C73 -5.2(6) . . . . ?
C49 C69 C74 C73 166.1(4) . . . . ?
C72 C73 C74 C69 0.9(7) . . . . ?
C49 C50 C75 C80 113.2(4) . . . . ?
C51 C50 C75 C80 -66.9(5) . . . . ?
C49 C50 C75 C76 -68.8(5) . . . . ?
C51 C50 C75 C76 111.1(4) . . . . ?
C80 C75 C76 C77 2.2(6) . . . . ?
C50 C75 C76 C77 -175.9(3) . . . . ?
C75 C76 C77 C78 -0.6(6) . . . . ?
C76 C77 C78 C79 -1.0(6) . . . . ?
C76 C77 C78 C124 178.4(4) . . . . ?
C77 C78 C79 C80 1.0(6) . . . . ?
C124 C78 C79 C80 -178.3(4) . . . . ?
C76 C75 C80 C79 -2.1(6) . . . . ?
C50 C75 C80 C79 175.9(4) . . . . ?
C78 C79 C80 C75 0.6(6) . . . . ?
C52 C51 C81 C86 -73.6(5) . . . . ?
C50 C51 C81 C86 110.3(4) . . . . ?
C52 C51 C81 C82 108.6(4) . . . . ?
C50 C51 C81 C82 -67.5(4) . . . . ?
C86 C81 C82 C83 -1.3(5) . . . . ?
C51 C81 C82 C83 176.6(3) . . . . ?
C81 C82 C83 C84 -1.3(6) . . . . ?
C82 C83 C84 C85 2.8(6) . . . . ?
C82 C83 C84 C128 -177.4(4) . . . . ?
C83 C84 C85 C86 -1.7(6) . . . . ?
C128 C84 C85 C86 178.5(4) . . . . ?
C82 C81 C86 C85 2.3(5) . . . . ?
C51 C81 C86 C85 -175.5(3) . . . . ?
C84 C85 C86 C81 -0.9(6) . . . . ?
C51 C52 C87 C88 -50.7(5) . . . . ?
C47 C52 C87 C88 131.4(3) . . . . ?
C51 C52 C87 C92 133.2(3) . . . . ?
C47 C52 C87 C92 -44.8(4) . . . . ?
C92 C87 C88 C89 4.7(5) . . . . ?
C52 C87 C88 C89 -171.6(3) . . . . ?
C87 C88 C89 C90 -1.3(5) . . . . ?
C88 C89 C90 C91 -3.2(5) . . . . ?
C88 C89 C90 C132 174.6(3) . . . . ?
C89 C90 C91 C92 4.1(5) . . . . ?
C132 C90 C91 C92 -173.7(3) . . . . ?
C90 C91 C92 C87 -0.7(5) . . . . ?
C88 C87 C92 C91 -3.7(5) . . . . ?
C52 C87 C92 C91 172.7(3) . . . . ?
C11 C10 C93 C95A 1.5(11) . . . . ?
C9 C10 C93 C95A 179.5(11) . . . . ?
C11 C10 C93 C95 7.3(9) . . . . ?
C9 C10 C93 C95 -174.7(8) . . . . ?
C11 C10 C93 C96 126.5(5) . . . . ?
C9 C10 C93 C96 -55.6(6) . . . . ?
C11 C10 C93 C94 -114.2(6) . . . . ?
C9 C10 C93 C94 63.8(7) . . . . ?
C11 C10 C93 C94A -119.8(10) . . . . ?
C9 C10 C93 C94A 58.2(10) . . . . ?
C11 C10 C93 C96A 121.9(10) . . . . ?
C9 C10 C93 C96A -60.1(10) . . . . ?
C15 C16 C97 C98 -139.2(8) . . . . ?
C17 C16 C97 C98 43.6(9) . . . . ?
C15 C16 C97 C98A -104.3(8) . . . . ?
C17 C16 C97 C98A 78.5(8) . . . . ?
C15 C16 C97 C100 -5.8(9) . . . . ?
C17 C16 C97 C100 177.0(8) . . . . ?
C15 C16 C97 C99A 129.9(8) . . . . ?
C17 C16 C97 C99A -47.3(8) . . . . ?
C15 C16 C97 C00B 10.8(9) . . . . ?
C17 C16 C97 C00B -166.4(8) . . . . ?
C15 C16 C97 C99 107.3(8) . . . . ?
C17 C16 C97 C99 -69.9(8) . . . . ?
C21 C22 C101 C102 -137.8(7) . . . . ?
C23 C22 C101 C102 39.5(8) . . . . ?
C21 C22 C101 C03B 127.8(7) . . . . ?
C23 C22 C101 C03B -54.9(7) . . . . ?
C21 C22 C101 C04B 3.9(8) . . . . ?
C23 C22 C101 C04B -178.7(7) . . . . ?
C21 C22 C101 C103 97.3(7) . . . . ?
C23 C22 C101 C103 -85.3(7) . . . . ?
C21 C22 C101 C02B -112.5(7) . . . . ?
C23 C22 C101 C02B 64.9(7) . . . . ?
C21 C22 C101 C104 -15.6(7) . . . . ?
C23 C22 C101 C104 161.8(6) . . . . ?
C27 C28 C105 C07B 107.4(13) . . . . ?
C29 C28 C105 C07B -73.6(13) . . . . ?
C27 C28 C105 C107 117.9(13) . . . . ?
C29 C28 C105 C107 -63.1(13) . . . . ?
C27 C28 C105 C106 -4.8(12) . . . . ?
C29 C28 C105 C106 174.2(12) . . . . ?
C27 C28 C105 C08B -134.2(12) . . . . ?
C29 C28 C105 C08B 44.7(12) . . . . ?
C27 C28 C105 C06B -15.2(12) . . . . ?
C29 C28 C105 C06B 163.8(12) . . . . ?
C27 C28 C105 C108 -123.5(12) . . . . ?
C29 C28 C105 C108 55.5(12) . . . . ?
C35 C34 C109 C111 -158.4(7) . . . . ?
C33 C34 C109 C111 26.6(8) . . . . ?
C35 C34 C109 C112 -19.8(9) . . . . ?
C33 C34 C109 C112 165.1(8) . . . . ?
C35 C34 C109 C11B -178.4(7) . . . . ?
C33 C34 C109 C11B 6.5(9) . . . . ?
C35 C34 C109 C12B -54.3(8) . . . . ?
C33 C34 C109 C12B 130.6(7) . . . . ?
C35 C34 C109 C10B 65.9(7) . . . . ?
C33 C34 C109 C10B -109.2(6) . . . . ?
C35 C34 C109 C110 89.5(6) . . . . ?
C33 C34 C109 C110 -85.6(7) . . . . ?
O1 C113 C114 C115 55(2) . . . . ?
O1 C13B C14B C15B -30(3) . . . . ?
C113 C114 C115 O2 -27(3) . . . . ?
C13B C14B C15B O2 76(3) . . . . ?
C65 C66 C116 C17B 58.1(6) . . . . ?
C67 C66 C116 C17B -120.6(6) . . . . ?
C65 C66 C116 C18B -60.9(6) . . . . ?
C67 C66 C116 C18B 120.4(6) . . . . ?
C65 C66 C116 C117 59.5(11) . . . . ?
C67 C66 C116 C117 -119.2(11) . . . . ?
C65 C66 C116 C119 -180.0(10) . . . . ?
C67 C66 C116 C119 1.3(11) . . . . ?
C65 C66 C116 C19B 178.4(5) . . . . ?
C67 C66 C116 C19B -0.3(7) . . . . ?
C65 C66 C116 C118 -60.0(11) . . . . ?
C67 C66 C116 C118 121.4(11) . . . . ?
C71 C72 C120 C123 125.8(9) . . . . ?
C73 C72 C120 C123 -61.0(10) . . . . ?
C71 C72 C120 C21B -75.0(10) . . . . ?
C73 C72 C120 C21B 98.2(9) . . . . ?
C71 C72 C120 C22B 48.2(9) . . . . ?
C73 C72 C120 C22B -138.6(8) . . . . ?
C71 C72 C120 C121 -109.0(9) . . . . ?
C73 C72 C120 C121 64.2(9) . . . . ?
C71 C72 C120 C122 8.2(9) . . . . ?
C73 C72 C120 C122 -178.6(8) . . . . ?
C71 C72 C120 C23B 165.2(8) . . . . ?
C73 C72 C120 C23B -21.6(9) . . . . ?
C77 C78 C124 C26B 176.9(6) . . . . ?
C79 C78 C124 C26B -3.8(8) . . . . ?
C77 C78 C124 C127 -49.0(7) . . . . ?
C79 C78 C124 C127 130.3(7) . . . . ?
C77 C78 C124 C125 72.7(6) . . . . ?
C79 C78 C124 C125 -108.0(6) . . . . ?
C77 C78 C124 C25B 53.7(7) . . . . ?
C79 C78 C124 C25B -127.0(6) . . . . ?
C77 C78 C124 C126 -168.2(6) . . . . ?
C79 C78 C124 C126 11.1(8) . . . . ?
C77 C78 C124 C27B -61.5(7) . . . . ?
C79 C78 C124 C27B 117.8(7) . . . . ?
C83 C84 C128 C30B 25.0(8) . . . . ?
C85 C84 C128 C30B -155.2(7) . . . . ?
C83 C84 C128 C131 -60.0(8) . . . . ?
C85 C84 C128 C131 119.8(7) . . . . ?
C83 C84 C128 C129 167.6(9) . . . . ?
C85 C84 C128 C129 -12.6(10) . . . . ?
C83 C84 C128 C29B 157.6(8) . . . . ?
C85 C84 C128 C29B -22.6(10) . . . . ?
C83 C84 C128 C31B -94.0(6) . . . . ?
C85 C84 C128 C31B 85.8(7) . . . . ?
C83 C84 C128 C130 55.8(7) . . . . ?
C85 C84 C128 C130 -124.4(6) . . . . ?
C89 C90 C132 C133 -116.0(6) . . . . ?
C91 C90 C132 C133 61.6(6) . . . . ?
C89 C90 C132 C34B 17.0(7) . . . . ?
C91 C90 C132 C34B -165.4(6) . . . . ?
C89 C90 C132 C135 120.6(5) . . . . ?
C91 C90 C132 C135 -61.8(6) . . . . ?
C89 C90 C132 C35B 140.9(5) . . . . ?
C91 C90 C132 C35B -41.5(6) . . . . ?
C89 C90 C132 C33B -101.4(6) . . . . ?
C91 C90 C132 C33B 76.2(6) . . . . ?
C89 C90 C132 C134 2.0(6) . . . . ?
C91 C90 C132 C134 179.6(5) . . . . ?
C141 C136 C137 C138 -2.7(5) . . . . ?
C142 C136 C137 C138 179.8(3) . . . . ?
C141 C136 C137 C148 177.9(3) . . . . ?
C142 C136 C137 C148 0.5(5) . . . . ?
C136 C137 C138 C139 11.7(5) . . . . ?
C148 C137 C138 C139 -169.0(3) . . . . ?
C136 C137 C138 C154 -167.4(3) . . . . ?
C148 C137 C138 C154 11.9(5) . . . . ?
C137 C138 C139 C140 -4.1(5) . . . . ?
C154 C138 C139 C140 175.0(3) . . . . ?
C137 C138 C139 C160 -179.2(3) . . . . ?
C154 C138 C139 C160 -0.1(5) . . . . ?
C138 C139 C140 C141 -12.3(5) . . . . ?
C160 C139 C140 C141 162.7(3) . . . . ?
C138 C139 C140 C166 160.6(4) . . . . ?
C160 C139 C140 C166 -24.3(6) . . . . ?
C139 C140 C141 C136 21.1(5) . . . . ?
C166 C140 C141 C136 -152.3(3) . . . . ?
C139 C140 C141 C172 -153.8(3) . . . . ?
C166 C140 C141 C172 32.8(5) . . . . ?
C137 C136 C141 C140 -13.6(5) . . . . ?
C142 C136 C141 C140 163.8(3) . . . . ?
C137 C136 C141 C172 160.9(3) . . . . ?
C142 C136 C141 C172 -21.7(5) . . . . ?
C137 C136 C142 C147 123.2(4) . . . . ?
C141 C136 C142 C147 -54.2(5) . . . . ?
C137 C136 C142 C143 -56.9(5) . . . . ?
C141 C136 C142 C143 125.6(4) . . . . ?
C147 C142 C143 C144 3.2(5) . . . . ?
C136 C142 C143 C144 -176.6(3) . . . . ?
C142 C143 C144 C145 -2.0(6) . . . . ?
C143 C144 C145 C146 -0.6(6) . . . . ?
C143 C144 C145 C228 176.2(4) . . . . ?
C144 C145 C146 C147 1.8(6) . . . . ?
C228 C145 C146 C147 -174.9(4) . . . . ?
C145 C146 C147 C142 -0.5(6) . . . . ?
C143 C142 C147 C146 -2.0(5) . . . . ?
C136 C142 C147 C146 177.9(3) . . . . ?
C138 C137 C148 C149 -67.2(5) . . . . ?
C136 C137 C148 C149 112.1(4) . . . . ?
C138 C137 C148 C153 118.6(4) . . . . ?
C136 C137 C148 C153 -62.1(4) . . . . ?
C153 C148 C149 C150 4.3(5) . . . . ?
C137 C148 C149 C150 -170.0(3) . . . . ?
C148 C149 C150 C151 -0.1(6) . . . . ?
C149 C150 C151 C152 -4.3(6) . . . . ?
C149 C150 C151 C232 172.6(4) . . . . ?
C150 C151 C152 C153 4.5(5) . . . . ?
C232 C151 C152 C153 -172.4(3) . . . . ?
C151 C152 C153 C148 -0.4(5) . . . . ?
C149 C148 C153 C152 -4.0(5) . . . . ?
C137 C148 C153 C152 170.5(3) . . . . ?
C139 C138 C154 C155 110.0(4) . . . . ?
C137 C138 C154 C155 -71.0(5) . . . . ?
C139 C138 C154 C159 -65.3(5) . . . . ?
C137 C138 C154 C159 113.8(4) . . . . ?
C159 C154 C155 C156 2.4(5) . . . . ?
C138 C154 C155 C156 -173.0(3) . . . . ?
C154 C155 C156 C157 -0.1(6) . . . . ?
C155 C156 C157 C158 -2.3(6) . . . . ?
C155 C156 C157 C236 177.4(4) . . . . ?
C156 C157 C158 C159 2.5(6) . . . . ?
C236 C157 C158 C159 -177.2(4) . . . . ?
C157 C158 C159 C154 -0.2(6) . . . . ?
C155 C154 C159 C158 -2.2(6) . . . . ?
C138 C154 C159 C158 173.3(4) . . . . ?
C138 C139 C160 C161 -57.5(5) . . . . ?
C140 C139 C160 C161 127.5(4) . . . . ?
C138 C139 C160 C165 119.8(4) . . . . ?
C140 C139 C160 C165 -55.2(5) . . . . ?
C165 C160 C161 C162 -0.8(6) . . . . ?
C139 C160 C161 C162 176.5(4) . . . . ?
C160 C161 C162 C163 -0.5(6) . . . . ?
C161 C162 C163 C164 1.6(6) . . . . ?
C161 C162 C163 C240 -179.2(4) . . . . ?
C162 C163 C164 C165 -1.4(6) . . . . ?
C240 C163 C164 C165 179.4(4) . . . . ?
C163 C164 C165 C160 0.2(6) . . . . ?
C161 C160 C165 C164 1.0(6) . . . . ?
C139 C160 C165 C164 -176.4(4) . . . . ?
C141 C140 C166 C167 151.6(4) . . . . ?
C139 C140 C166 C167 -21.5(6) . . . . ?
C141 C140 C166 C171 -16.8(5) . . . . ?
C139 C140 C166 C171 170.1(3) . . . . ?
C171 C166 C167 C168 2.1(6) . . . . ?
C140 C166 C167 C168 -166.4(4) . . . . ?
C166 C167 C168 C169 2.6(7) . . . . ?
C167 C168 C169 C170 -3.5(6) . . . . ?
C167 C168 C169 C244 174.5(4) . . . . ?
C168 C169 C170 C171 -0.2(6) . . . . ?
C244 C169 C170 C171 -178.1(4) . . . . ?
C167 C166 C171 C170 -5.6(5) . . . . ?
C140 C166 C171 C170 163.3(3) . . . . ?
C167 C166 C171 C173 178.4(3) . . . . ?
C140 C166 C171 C173 -12.7(5) . . . . ?
C169 C170 C171 C166 4.8(5) . . . . ?
C169 C170 C171 C173 -179.4(3) . . . . ?
C140 C141 C172 C173 -19.9(5) . . . . ?
C136 C141 C172 C173 165.4(3) . . . . ?
C140 C141 C172 C181 150.0(3) . . . . ?
C136 C141 C172 C181 -24.6(5) . . . . ?
C181 C172 C173 C174 -1.1(5) . . . . ?
C141 C172 C173 C174 169.0(3) . . . . ?
C181 C172 C173 C171 -179.7(3) . . . . ?
C141 C172 C173 C171 -9.5(5) . . . . ?
C166 C171 C173 C172 25.9(5) . . . . ?
C170 C171 C173 C172 -149.9(3) . . . . ?
C166 C171 C173 C174 -152.6(3) . . . . ?
C170 C171 C173 C174 31.6(5) . . . . ?
C172 C173 C174 C179 10.5(5) . . . . ?
C171 C173 C174 C179 -171.0(3) . . . . ?
C172 C173 C174 C175 -164.8(3) . . . . ?
C171 C173 C174 C175 13.7(5) . . . . ?
C179 C174 C175 C176 4.0(5) . . . . ?
C173 C174 C175 C176 179.4(4) . . . . ?
C174 C175 C176 C177 3.7(6) . . . . ?
C175 C176 C177 O3 -174.3(4) . . . . ?
C175 C176 C177 C178 -2.0(6) . . . . ?
O3 C177 C178 C179 164.9(3) . . . . ?
C176 C177 C178 C179 -7.5(5) . . . . ?
O3 C177 C178 C192 -10.9(5) . . . . ?
C176 C177 C178 C192 176.7(3) . . . . ?
C175 C174 C179 C178 -13.7(5) . . . . ?
C173 C174 C179 C178 170.8(3) . . . . ?
C175 C174 C179 C180 162.3(3) . . . . ?
C173 C174 C179 C180 -13.2(5) . . . . ?
C177 C178 C179 C174 15.5(5) . . . . ?
C192 C178 C179 C174 -168.5(3) . . . . ?
C177 C178 C179 C180 -160.4(3) . . . . ?
C192 C178 C179 C180 15.6(5) . . . . ?
C174 C179 C180 C181 6.7(5) . . . . ?
C178 C179 C180 C181 -177.4(3) . . . . ?
C174 C179 C180 C190 -169.2(3) . . . . ?
C178 C179 C180 C190 6.8(5) . . . . ?
C179 C180 C181 C172 2.8(5) . . . . ?
C190 C180 C181 C172 178.5(3) . . . . ?
C173 C172 C181 C180 -5.6(5) . . . . ?
C141 C172 C181 C180 -175.6(3) . . . . ?
C187 C182 C183 C184 21.9(5) . . . . ?
C188 C182 C183 C184 -153.5(3) . . . . ?
C187 C182 C183 C198 -150.0(3) . . . . ?
C188 C182 C183 C198 34.5(4) . . . . ?
C182 C183 C184 C185 -14.5(5) . . . . ?
C198 C183 C184 C185 156.7(3) . . . . ?
C182 C183 C184 C204 162.1(3) . . . . ?
C198 C183 C184 C204 -26.6(5) . . . . ?
C183 C184 C185 C186 -1.4(5) . . . . ?
C204 C184 C185 C186 -178.0(3) . . . . ?
C183 C184 C185 C210 176.1(3) . . . . ?
C204 C184 C185 C210 -0.5(5) . . . . ?
C184 C185 C186 C187 10.2(5) . . . . ?
C210 C185 C186 C187 -167.4(3) . . . . ?
C184 C185 C186 C216 -171.8(3) . . . . ?
C210 C185 C186 C216 10.6(4) . . . . ?
C185 C186 C187 C182 -2.8(5) . . . . ?
C216 C186 C187 C182 179.1(3) . . . . ?
C185 C186 C187 C222 -179.6(3) . . . . ?
C216 C186 C187 C222 2.4(5) . . . . ?
C183 C182 C187 C186 -13.2(5) . . . . ?
C188 C182 C187 C186 161.9(3) . . . . ?
C183 C182 C187 C222 163.5(3) . . . . ?
C188 C182 C187 C222 -21.3(5) . . . . ?
C183 C182 C188 C197 -23.0(5) . . . . ?
C187 C182 C188 C197 161.7(3) . . . . ?
C183 C182 C188 C189 147.1(3) . . . . ?
C187 C182 C188 C189 -28.1(5) . . . . ?
C197 C188 C189 C190 -5.7(5) . . . . ?
C182 C188 C189 C190 -175.9(3) . . . . ?
C188 C189 C190 C191 2.1(5) . . . . ?
C188 C189 C190 C180 177.6(3) . . . . ?
C181 C180 C190 C189 -8.9(5) . . . . ?
C179 C180 C190 C189 166.8(3) . . . . ?
C181 C180 C190 C191 166.6(3) . . . . ?
C179 C180 C190 C191 -17.7(4) . . . . ?
C189 C190 C191 C196 6.9(5) . . . . ?
C180 C190 C191 C196 -168.8(3) . . . . ?
C189 C190 C191 C192 -178.9(3) . . . . ?
C180 C190 C191 C192 5.4(4) . . . . ?
C196 C191 C192 C193 14.7(5) . . . . ?
C190 C191 C192 C193 -159.5(3) . . . . ?
C196 C191 C192 C178 -168.7(3) . . . . ?
C190 C191 C192 C178 17.2(4) . . . . ?
C177 C178 C192 C193 -35.7(5) . . . . ?
C179 C178 C192 C193 148.5(3) . . . . ?
C177 C178 C192 C191 147.8(3) . . . . ?
C179 C178 C192 C191 -28.0(4) . . . . ?
C191 C192 C193 O4 162.8(3) . . . . ?
C178 C192 C193 O4 -13.7(5) . . . . ?
C191 C192 C193 C194 -8.9(5) . . . . ?
C178 C192 C193 C194 174.6(3) . . . . ?
O4 C193 C194 C195 -171.9(3) . . . . ?
C192 C193 C194 C195 -0.4(5) . . . . ?
C193 C194 C195 C196 4.3(6) . . . . ?
C194 C195 C196 C191 1.4(5) . . . . ?
C194 C195 C196 C197 176.5(3) . . . . ?
C192 C191 C196 C195 -10.9(5) . . . . ?
C190 C191 C196 C195 163.3(3) . . . . ?
C192 C191 C196 C197 173.8(3) . . . . ?
C190 C191 C196 C197 -12.0(5) . . . . ?
C189 C188 C197 C196 0.3(5) . . . . ?
C182 C188 C197 C196 170.5(3) . . . . ?
C189 C188 C197 C199 -178.7(3) . . . . ?
C182 C188 C197 C199 -8.5(5) . . . . ?
C195 C196 C197 C188 -166.6(3) . . . . ?
C191 C196 C197 C188 8.4(5) . . . . ?
C195 C196 C197 C199 12.4(5) . . . . ?
C191 C196 C197 C199 -172.7(3) . . . . ?
C182 C183 C198 C203 150.2(3) . . . . ?
C184 C183 C198 C203 -21.2(5) . . . . ?
C182 C183 C198 C199 -15.5(5) . . . . ?
C184 C183 C198 C199 173.0(3) . . . . ?
C203 C198 C199 C200 -7.4(5) . . . . ?
C183 C198 C199 C200 159.1(3) . . . . ?
C203 C198 C199 C197 177.5(3) . . . . ?
C183 C198 C199 C197 -16.0(5) . . . . ?
C188 C197 C199 C200 -147.0(3) . . . . ?
C196 C197 C199 C200 34.0(5) . . . . ?
C188 C197 C199 C198 28.0(4) . . . . ?
C196 C197 C199 C198 -151.0(3) . . . . ?
C198 C199 C200 C201 4.7(5) . . . . ?
C197 C199 C200 C201 179.6(3) . . . . ?
C199 C200 C201 C202 1.6(5) . . . . ?
C199 C200 C201 C251 -177.4(3) . . . . ?
C200 C201 C202 C203 -5.0(6) . . . . ?
C251 C201 C202 C203 174.0(3) . . . . ?
C201 C202 C203 C198 2.1(6) . . . . ?
C199 C198 C203 C202 4.2(5) . . . . ?
C183 C198 C203 C202 -161.9(4) . . . . ?
C185 C184 C204 C205 125.0(4) . . . . ?
C183 C184 C204 C205 -51.6(4) . . . . ?
C185 C184 C204 C209 -58.5(5) . . . . ?
C183 C184 C204 C209 124.9(4) . . . . ?
C209 C204 C205 C206 -1.3(5) . . . . ?
C184 C204 C205 C206 175.3(3) . . . . ?
C204 C205 C206 C207 -1.2(6) . . . . ?
C205 C206 C207 C208 2.3(6) . . . . ?
C205 C206 C207 C255 -178.2(4) . . . . ?
C206 C207 C208 C209 -1.0(6) . . . . ?
C255 C207 C208 C209 179.5(3) . . . . ?
C207 C208 C209 C204 -1.5(6) . . . . ?
C205 C204 C209 C208 2.6(5) . . . . ?
C184 C204 C209 C208 -173.9(3) . . . . ?
C184 C185 C210 C211 -66.4(4) . . . . ?
C186 C185 C210 C211 111.1(4) . . . . ?
C184 C185 C210 C215 120.4(4) . . . . ?
C186 C185 C210 C215 -62.0(4) . . . . ?
C215 C210 C211 C212 4.2(5) . . . . ?
C185 C210 C211 C212 -169.1(3) . . . . ?
C210 C211 C212 C213 -0.8(6) . . . . ?
C211 C212 C213 C214 -2.6(6) . . . . ?
C211 C212 C213 C259 174.3(4) . . . . ?
C212 C213 C214 C215 2.6(5) . . . . ?
C259 C213 C214 C215 -174.3(3) . . . . ?
C213 C214 C215 C210 0.9(6) . . . . ?
C211 C210 C215 C214 -4.3(5) . . . . ?
C185 C210 C215 C214 169.0(3) . . . . ?
C187 C186 C216 C217 110.0(4) . . . . ?
C185 C186 C216 C217 -68.0(4) . . . . ?
C187 C186 C216 C221 -69.1(4) . . . . ?
C185 C186 C216 C221 112.9(4) . . . . ?
C221 C216 C217 C218 0.8(5) . . . . ?
C186 C216 C217 C218 -178.3(3) . . . . ?
C216 C217 C218 C219 -1.1(6) . . . . ?
C217 C218 C219 C220 0.9(6) . . . . ?
C217 C218 C219 C263 -178.4(4) . . . . ?
C218 C219 C220 C221 -0.5(7) . . . . ?
C263 C219 C220 C221 178.9(4) . . . . ?
C219 C220 C221 C216 0.2(7) . . . . ?
C217 C216 C221 C220 -0.3(6) . . . . ?
C186 C216 C221 C220 178.8(4) . . . . ?
C186 C187 C222 C227 129.4(4) . . . . ?
C182 C187 C222 C227 -47.3(6) . . . . ?
C186 C187 C222 C223 -56.4(5) . . . . ?
C182 C187 C222 C223 126.9(4) . . . . ?
C227 C222 C223 C224 8.7(7) . . . . ?
C187 C222 C223 C224 -165.7(4) . . . . ?
C222 C223 C224 C225 -3.2(8) . . . . ?
C223 C224 C225 C226 -2.3(8) . . . . ?
C223 C224 C225 C267 174.1(5) . . . . ?
C224 C225 C226 C227 2.2(9) . . . . ?
C267 C225 C226 C227 -174.3(5) . . . . ?
C223 C222 C227 C226 -8.2(7) . . . . ?
C187 C222 C227 C226 166.3(4) . . . . ?
C225 C226 C227 C222 3.3(8) . . . . ?
C144 C145 C228 C31D 27.4(8) . . . . ?
C146 C145 C228 C31D -156.1(7) . . . . ?
C144 C145 C228 C230 -58.2(7) . . . . ?
C146 C145 C228 C230 118.4(7) . . . . ?
C144 C145 C228 C29D 156.0(7) . . . . ?
C146 C145 C228 C29D -27.4(9) . . . . ?
C144 C145 C228 C229 175.4(7) . . . . ?
C146 C145 C228 C229 -8.1(8) . . . . ?
C144 C145 C228 C231 57.9(6) . . . . ?
C146 C145 C228 C231 -125.5(6) . . . . ?
C144 C145 C228 C30D -88.4(6) . . . . ?
C146 C145 C228 C30D 88.2(6) . . . . ?
C150 C151 C232 C35D 144.7(7) . . . . ?
C152 C151 C232 C35D -38.5(8) . . . . ?
C150 C151 C232 C234 13.5(8) . . . . ?
C152 C151 C232 C234 -169.8(7) . . . . ?
C150 C151 C232 C233 -110.5(6) . . . . ?
C152 C151 C232 C233 66.2(6) . . . . ?
C150 C151 C232 C34D 21.6(8) . . . . ?
C152 C151 C232 C34D -161.7(7) . . . . ?
C150 C151 C232 C33D -93.5(6) . . . . ?
C152 C151 C232 C33D 83.3(6) . . . . ?
C150 C151 C232 C235 132.6(7) . . . . ?
C152 C151 C232 C235 -50.6(7) . . . . ?
C156 C157 C236 C238 9.3(11) . . . . ?
C158 C157 C236 C238 -171.0(11) . . . . ?
C156 C157 C236 C239 -111.9(11) . . . . ?
C158 C157 C236 C239 67.8(11) . . . . ?
C156 C157 C236 C39D -123.8(10) . . . . ?
C158 C157 C236 C39D 55.9(11) . . . . ?
C156 C157 C236 C37D 114.0(10) . . . . ?
C158 C157 C236 C37D -66.4(10) . . . . ?
C156 C157 C236 C38D -5.2(12) . . . . ?
C158 C157 C236 C38D 174.4(11) . . . . ?
C156 C157 C236 C237 126.9(10) . . . . ?
C158 C157 C236 C237 -53.4(10) . . . . ?
C164 C163 C240 C242 128.4(10) . . . . ?
C162 C163 C240 C242 -50.7(10) . . . . ?
C164 C163 C240 C43D -10.8(10) . . . . ?
C162 C163 C240 C43D 170.1(9) . . . . ?
C164 C163 C240 C41D -136.1(8) . . . . ?
C162 C163 C240 C41D 44.8(8) . . . . ?
C164 C163 C240 C243 2.8(10) . . . . ?
C162 C163 C240 C243 -176.4(9) . . . . ?
C164 C163 C240 C42D 108.4(8) . . . . ?
C162 C163 C240 C42D -70.7(8) . . . . ?
C164 C163 C240 C241 -112.3(7) . . . . ?
C162 C163 C240 C241 68.5(7) . . . . ?
C170 C169 C244 C247 5.2(11) . . . . ?
C168 C169 C244 C247 -172.7(11) . . . . ?
C170 C169 C244 C47D 1.8(8) . . . . ?
C168 C169 C244 C47D -176.1(6) . . . . ?
C170 C169 C244 C46D -122.0(10) . . . . ?
C168 C169 C244 C46D 60.1(10) . . . . ?
C170 C169 C244 C246 -118.3(5) . . . . ?
C168 C169 C244 C246 63.8(6) . . . . ?
C170 C169 C244 C45D 120.7(7) . . . . ?
C168 C169 C244 C45D -57.2(7) . . . . ?
C170 C169 C244 C245 124.3(11) . . . . ?
C168 C169 C244 C245 -53.6(11) . . . . ?
O3 C248 C249 C250 -44.8(13) . . . . ?
O3 C48D C49D C50D 72.2(11) . . . . ?
C248 C249 C250 O4 85.0(9) . . . . ?
C48D C49D C50D O4 -28.8(16) . . . . ?
C200 C201 C251 C52D 5.9(9) . . . . ?
C202 C201 C251 C52D -173.1(8) . . . . ?
C200 C201 C251 C53D -116.3(7) . . . . ?
C202 C201 C251 C53D 64.7(7) . . . . ?
C200 C201 C251 C252 23.1(9) . . . . ?
C202 C201 C251 C252 -155.9(9) . . . . ?
C200 C201 C251 C254 143.5(9) . . . . ?
C202 C201 C251 C254 -35.5(9) . . . . ?
C200 C201 C251 C253 -97.9(10) . . . . ?
C202 C201 C251 C253 83.1(10) . . . . ?
C200 C201 C251 C54D 124.0(7) . . . . ?
C202 C201 C251 C54D -55.0(7) . . . . ?
C206 C207 C255 C258 -108.6(7) . . . . ?
C208 C207 C255 C258 70.9(7) . . . . ?
C206 C207 C255 C57D 121.5(7) . . . . ?
C208 C207 C255 C57D -59.1(7) . . . . ?
C206 C207 C255 C256 15.2(7) . . . . ?
C208 C207 C255 C256 -165.4(5) . . . . ?
C206 C207 C255 C56D -3.3(7) . . . . ?
C208 C207 C255 C56D 176.2(5) . . . . ?
C206 C207 C255 C58D -118.8(7) . . . . ?
C208 C207 C255 C58D 60.7(7) . . . . ?
C206 C207 C255 C257 132.5(6) . . . . ?
C208 C207 C255 C257 -48.1(7) . . . . ?
C214 C213 C259 C260 -149.3(9) . . . . ?
C212 C213 C259 C260 33.9(9) . . . . ?
C214 C213 C259 C262 85.0(9) . . . . ?
C212 C213 C259 C262 -91.8(9) . . . . ?
C214 C213 C259 C61D -11.5(10) . . . . ?
C212 C213 C259 C61D 171.7(10) . . . . ?
C214 C213 C259 C60D -133.0(7) . . . . ?
C212 C213 C259 C60D 50.2(8) . . . . ?
C214 C213 C259 C62D 108.9(8) . . . . ?
C212 C213 C259 C62D -67.9(8) . . . . ?
C214 C213 C259 C261 -29.5(9) . . . . ?
C212 C213 C259 C261 153.7(8) . . . . ?
C220 C219 C263 C266 47.8(7) . . . . ?
C218 C219 C263 C266 -132.8(6) . . . . ?
C220 C219 C263 C265 -179.3(10) . . . . ?
C218 C219 C263 C265 0.1(11) . . . . ?
C220 C219 C263 C64D -49.0(8) . . . . ?
C218 C219 C263 C64D 130.4(7) . . . . ?
C220 C219 C263 C65D -174.5(10) . . . . ?
C218 C219 C263 C65D 4.9(11) . . . . ?
C220 C219 C263 C66D 71.0(7) . . . . ?
C218 C219 C263 C66D -109.7(6) . . . . ?
C220 C219 C263 C264 -62.6(7) . . . . ?
C218 C219 C263 C264 116.8(7) . . . . ?
C224 C225 C267 C68D 134.0(8) . . . . ?
C226 C225 C267 C68D -49.7(9) . . . . ?
C224 C225 C267 C269 -1.2(10) . . . . ?
C226 C225 C267 C269 175.1(8) . . . . ?
C224 C225 C267 C270 -125.0(7) . . . . ?
C226 C225 C267 C270 51.3(8) . . . . ?
C224 C225 C267 C69D 12.4(10) . . . . ?
C226 C225 C267 C69D -171.3(8) . . . . ?
C224 C225 C267 C268 115.6(8) . . . . ?
C226 C225 C267 C268 -68.1(8) . . . . ?
C224 C225 C267 C70D -104.9(7) . . . . ?
C226 C225 C267 C70D 71.4(8) . . . . ?
C114 C113 O1 C42 -126.8(11) . . . . ?
C41 C42 O1 C113 -45.0(14) . . . . ?
C43 C42 O1 C113 144.3(14) . . . . ?
C41 C42 O1 C13B -57.1(12) . . . . ?
C43 C42 O1 C13B 132.2(11) . . . . ?
C14B C13B O1 C42 -87(2) . . . . ?
C57 C58 O2 C115 136.3(18) . . . . ?
C59 C58 O2 C115 -52.6(19) . . . . ?
C57 C58 O2 C15B 127.5(18) . . . . ?
C59 C58 O2 C15B -61.5(18) . . . . ?
C114 C115 O2 C58 -83(3) . . . . ?
C14B C15B O2 C58 -132.9(15) . . . . ?
C249 C248 O3 C177 -85.2(11) . . . . ?
C178 C177 O3 C248 140.5(8) . . . . ?
C176 C177 O3 C248 -47.1(9) . . . . ?
C178 C177 O3 C48D 125.3(6) . . . . ?
C176 C177 O3 C48D -62.3(7) . . . . ?
C49D C48D O3 C177 -137.2(7) . . . . ?
C49D C50D O4 C193 -94.6(13) . . . . ?
C192 C193 O4 C50D 138.3(9) . . . . ?
C194 C193 O4 C50D -50.0(10) . . . . ?
C192 C193 O4 C250 127.1(8) . . . . ?
C194 C193 O4 C250 -61.3(8) . . . . ?
C249 C250 O4 C193 -141.4(7) . . . . ?

_refine_diff_density_max         1.420
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_A_SQ
_database_code_depnum_ccdc_archive 'CCDC 2411226'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong'
;Beijing Normal University
China
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_A_SQ                
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       2.38 Ang.  
RESPONSE: Due to the possible intermolecular hydrogen bonding interaction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C135.25 H144.75 Cl3 O4.88'
_chemical_formula_weight         1954.60

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   23.0691(5)
_cell_length_b                   30.9414(6)
_cell_length_c                   33.7278(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.416(3)
_cell_angle_gamma                90
_cell_volume                     23967.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    38217
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      62.499

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_F_000             8370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            209525
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_full        62.499
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             38217
_reflns_number_gt                21600
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0100P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38217
_refine_ls_number_parameters     2935
_refine_ls_number_restraints     2500
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.1299
_refine_ls_wR_factor_ref         0.2968
_refine_ls_wR_factor_gt          0.2646
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.2338(2) 0.62747(19) 0.0727(2) 0.0379(15) Uani 1 1 d . U . . .
C01B C 0.0876(7) 0.6231(7) -0.1224(5) 0.120(4) Uani 0.5 1 d D U P A 2
H01A H 0.123218 0.639579 -0.125244 0.180 Uiso 0.5 1 calc R U P A 2
H01B H 0.097791 0.593633 -0.113660 0.180 Uiso 0.5 1 calc R U P A 2
H01C H 0.063945 0.622023 -0.148123 0.180 Uiso 0.5 1 calc R U P A 2
C2 C 0.2017(2) 0.66507(19) 0.0590(2) 0.0395(15) Uani 1 1 d . U . . .
C02B C -0.0031(6) 0.6222(7) -0.0848(5) 0.120(4) Uani 0.5 1 d D U P A 2
H02A H -0.023073 0.637868 -0.064831 0.180 Uiso 0.5 1 calc R U P A 2
H02B H -0.028254 0.621120 -0.109919 0.180 Uiso 0.5 1 calc R U P A 2
H02C H 0.005591 0.592729 -0.075456 0.180 Uiso 0.5 1 calc R U P A 2
C3 C 0.2131(3) 0.7044(2) 0.0777(2) 0.0413(16) Uani 1 1 d . U . . .
C03B C 0.0408(9) 0.6918(4) -0.1079(6) 0.120(4) Uani 0.5 1 d D U P A 2
H03A H 0.077916 0.705847 -0.111902 0.180 Uiso 0.5 1 calc R U P A 2
H03B H 0.016646 0.690274 -0.133369 0.180 Uiso 0.5 1 calc R U P A 2
H03C H 0.020529 0.708535 -0.088805 0.180 Uiso 0.5 1 calc R U P A 2
C4 C 0.2541(2) 0.70795(18) 0.11206(19) 0.0354(14) Uani 1 1 d . U . . .
C5 C 0.2872(2) 0.67157(18) 0.12512(19) 0.0360(15) Uani 1 1 d . U . . .
C6 C 0.2801(2) 0.63273(18) 0.10319(19) 0.0349(14) Uani 1 1 d . U . . .
C7 C 0.2218(2) 0.5834(2) 0.0580(2) 0.0389(15) Uani 1 1 d . U . . .
C8 C 0.2650(2) 0.5513(2) 0.0628(2) 0.0393(16) Uani 1 1 d . U . . .
C9 C 0.2516(3) 0.50836(19) 0.0550(2) 0.0392(15) Uani 1 1 d . U . . .
H9A H 0.281501 0.487335 0.059284 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1953(3) 0.49471(18) 0.0409(2) 0.0437(16) Uani 1 1 d D U . . .
C11 C 0.1537(3) 0.5274(2) 0.0338(2) 0.0473(18) Uani 1 1 d . U . . .
H11A H 0.115651 0.519788 0.022736 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1656(3) 0.5693(2) 0.0423(2) 0.0452(17) Uani 1 1 d . U . . .
H12A H 0.135395 0.590050 0.037509 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1633(3) 0.66303(19) 0.0206(2) 0.0429(16) Uani 1 1 d . U . . .
C14 C 0.1867(3) 0.6540(2) -0.0143(2) 0.0519(19) Uani 1 1 d . U . . .
H14A H 0.227702 0.650850 -0.014032 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1524(3) 0.6494(3) -0.0502(2) 0.063(2) Uani 1 1 d . U . . .
H15A H 0.170181 0.643711 -0.073926 0.076 Uiso 1 1 calc R U . . .
C15B C 0.0644(5) 0.8859(7) 0.0481(6) 0.051(6) Uani 0.5 1 d D U P B 2
H15B H 0.035097 0.867204 0.033947 0.076 Uiso 0.5 1 calc R U P B 2
H15C H 0.066147 0.880024 0.076768 0.076 Uiso 0.5 1 calc R U P B 2
H15D H 0.053891 0.916242 0.043147 0.076 Uiso 0.5 1 calc R U P B 2
C16 C 0.0921(3) 0.6530(2) -0.0514(2) 0.066(2) Uani 1 1 d D U . . .
C16B C 0.1222(9) 0.8853(6) -0.0117(3) 0.052(5) Uani 0.5 1 d D U P B 2
H16A H 0.092896 0.866598 -0.025890 0.078 Uiso 0.5 1 calc R U P B 2
H16B H 0.112301 0.915627 -0.017309 0.078 Uiso 0.5 1 calc R U P B 2
H16C H 0.160542 0.878977 -0.020669 0.078 Uiso 0.5 1 calc R U P B 2
C17 C 0.0691(3) 0.6633(2) -0.0171(3) 0.062(2) Uani 1 1 d . U . . .
H17A H 0.028179 0.667239 -0.017866 0.074 Uiso 1 1 calc R U . . .
C17B C 0.1694(7) 0.9060(5) 0.0554(6) 0.065(6) Uani 0.5 1 d D U P B 2
H17B H 0.207522 0.900289 0.045951 0.097 Uiso 0.5 1 calc R U P B 2
H17C H 0.158881 0.936378 0.050447 0.097 Uiso 0.5 1 calc R U P B 2
H17D H 0.171137 0.900160 0.084068 0.097 Uiso 0.5 1 calc R U P B 2
C18 C 0.1027(3) 0.6684(2) 0.0193(2) 0.0516(18) Uani 1 1 d . U . . .
H18A H 0.084821 0.675380 0.042742 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1851(3) 0.7455(2) 0.0615(2) 0.0417(16) Uani 1 1 d . U . . .
C19B C 0.2498(8) 0.8989(8) 0.1978(7) 0.111(12) Uani 0.5 1 d D U P C 2
H19A H 0.244224 0.879283 0.220002 0.166 Uiso 0.5 1 calc R U P C 2
H19B H 0.259089 0.927869 0.208226 0.166 Uiso 0.5 1 calc R U P C 2
H19C H 0.213919 0.900002 0.179780 0.166 Uiso 0.5 1 calc R U P C 2
C20 C 0.1308(3) 0.7586(2) 0.0706(2) 0.0484(17) Uani 1 1 d . U . . .
H20A H 0.107344 0.739318 0.084077 0.058 Uiso 1 1 calc R U . . .
C20B C 0.3109(11) 0.9115(6) 0.1400(5) 0.095(11) Uani 0.5 1 d D U P C 2
H20B H 0.343159 0.899768 0.126411 0.143 Uiso 0.5 1 calc R U P C 2
H20C H 0.275740 0.912816 0.121286 0.143 Uiso 0.5 1 calc R U P C 2
H20D H 0.320910 0.940683 0.149733 0.143 Uiso 0.5 1 calc R U P C 2
C21 C 0.1099(3) 0.7996(2) 0.0603(2) 0.0501(18) Uani 1 1 d . U . . .
H21A H 0.072108 0.807614 0.066615 0.060 Uiso 1 1 calc R U . . .
C21B C 0.3547(8) 0.8802(8) 0.2047(6) 0.088(10) Uani 0.5 1 d D U P C 2
H21B H 0.387469 0.869654 0.190936 0.132 Uiso 0.5 1 calc R U P C 2
H21C H 0.363666 0.909028 0.215552 0.132 Uiso 0.5 1 calc R U P C 2
H21D H 0.347887 0.860365 0.226490 0.132 Uiso 0.5 1 calc R U P C 2
C22 C 0.1425(3) 0.82895(19) 0.0411(2) 0.0481(18) Uani 1 1 d D U . . .
C23 C 0.1958(3) 0.8148(2) 0.0301(2) 0.058(2) Uani 1 1 d . U . . .
H23A H 0.218588 0.833446 0.015532 0.070 Uiso 1 1 calc R U . . .
C23B C 0.3751(9) 0.6440(11) 0.3094(6) 0.069(11) Uani 0.5 1 d D U P D 2
H23B H 0.352198 0.670655 0.309042 0.103 Uiso 0.5 1 calc R U P D 2
H23C H 0.349372 0.619554 0.301787 0.103 Uiso 0.5 1 calc R U P D 2
H23D H 0.394186 0.639173 0.336244 0.103 Uiso 0.5 1 calc R U P D 2
C24 C 0.2163(3) 0.7736(2) 0.0403(2) 0.0531(19) Uani 1 1 d . U . . .
H24A H 0.252859 0.764666 0.032294 0.064 Uiso 1 1 calc R U . . .
C24B C 0.4572(13) 0.6061(7) 0.2805(7) 0.069(11) Uani 0.5 1 d D U P D 2
H24B H 0.486783 0.608515 0.261638 0.104 Uiso 0.5 1 calc R U P D 2
H24C H 0.476180 0.601287 0.307379 0.104 Uiso 0.5 1 calc R U P D 2
H24D H 0.431366 0.581668 0.272922 0.104 Uiso 0.5 1 calc R U P D 2
C25 C 0.2652(3) 0.75217(19) 0.1289(2) 0.0410(16) Uani 1 1 d . U . . .
C25B C 0.4616(12) 0.6864(7) 0.2911(8) 0.085(14) Uani 0.5 1 d D U P D 2
H25A H 0.490999 0.688635 0.272044 0.127 Uiso 0.5 1 calc R U P D 2
H25B H 0.438561 0.713049 0.290448 0.127 Uiso 0.5 1 calc R U P D 2
H25C H 0.480893 0.682086 0.317952 0.127 Uiso 0.5 1 calc R U P D 2
C26 C 0.2225(3) 0.77537(19) 0.1452(2) 0.0438(16) Uani 1 1 d . U . . .
H26A H 0.185308 0.762599 0.146734 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2325(3) 0.8170(2) 0.1596(2) 0.0494(18) Uani 1 1 d . U . . .
H27A H 0.201917 0.832588 0.170065 0.059 Uiso 1 1 calc R U . . .
C27B C 0.6222(11) 0.5030(5) 0.3215(7) 0.055(8) Uani 0.5 1 d D U P E 2
H27B H 0.643272 0.498320 0.298025 0.083 Uiso 0.5 1 calc R U P E 2
H27C H 0.628797 0.478462 0.339779 0.083 Uiso 0.5 1 calc R U P E 2
H27D H 0.580431 0.505664 0.313332 0.083 Uiso 0.5 1 calc R U P E 2
C28 C 0.2862(3) 0.83581(18) 0.1587(2) 0.0506(18) Uani 1 1 d D U . . .
C28B C 0.7098(5) 0.5400(8) 0.3544(8) 0.075(10) Uani 0.5 1 d D U P E 2
H28A H 0.729905 0.535631 0.330357 0.113 Uiso 0.5 1 calc R U P E 2
H28B H 0.724581 0.566307 0.368042 0.113 Uiso 0.5 1 calc R U P E 2
H28C H 0.716896 0.515150 0.372177 0.113 Uiso 0.5 1 calc R U P E 2
C29 C 0.3300(3) 0.8126(2) 0.1427(2) 0.0535(19) Uani 1 1 d . U . . .
H29A H 0.367356 0.825233 0.141669 0.064 Uiso 1 1 calc R U . . .
C29B C 0.6109(10) 0.5516(8) 0.3793(5) 0.078(10) Uani 0.5 1 d D U P E 2
H29B H 0.569211 0.554415 0.370978 0.117 Uiso 0.5 1 calc R U P E 2
H29C H 0.617226 0.526796 0.397326 0.117 Uiso 0.5 1 calc R U P E 2
H29D H 0.624911 0.577953 0.393191 0.117 Uiso 0.5 1 calc R U P E 2
C30 C 0.3195(3) 0.7712(2) 0.1282(2) 0.0470(17) Uani 1 1 d . U . . .
H30A H 0.349930 0.755580 0.117545 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3273(3) 0.67107(18) 0.1620(2) 0.0382(15) Uani 1 1 d . U . . .
C31B C 0.7977(10) 0.8071(4) 0.4005(6) 0.063(8) Uani 0.5 1 d D U P F 2
H31A H 0.810261 0.826604 0.380114 0.095 Uiso 0.5 1 calc R U P F 2
H31B H 0.758073 0.814641 0.406208 0.095 Uiso 0.5 1 calc R U P F 2
H31C H 0.824144 0.809900 0.424910 0.095 Uiso 0.5 1 calc R U P F 2
C32 C 0.3229(3) 0.6980(2) 0.1947(2) 0.0449(17) Uani 1 1 d . U . . .
H32A H 0.297272 0.722115 0.191584 0.054 Uiso 1 1 calc R U . . .
C32B C 0.7795(11) 0.7285(7) 0.4163(6) 0.106(12) Uani 0.5 1 d D U P F 2
H32B H 0.780704 0.699050 0.405673 0.159 Uiso 0.5 1 calc R U P F 2
H32C H 0.805788 0.730625 0.440766 0.159 Uiso 0.5 1 calc R U P F 2
H32D H 0.739717 0.735366 0.422065 0.159 Uiso 0.5 1 calc R U P F 2
C33 C 0.3528(3) 0.6919(2) 0.2307(2) 0.0476(17) Uani 1 1 d . U . . .
H33A H 0.348571 0.711756 0.251663 0.057 Uiso 1 1 calc R U . . .
C33B C 0.8612(5) 0.7500(8) 0.3761(7) 0.096(10) Uani 0.5 1 d D U P F 2
H33B H 0.873221 0.770551 0.356356 0.144 Uiso 0.5 1 calc R U P F 2
H33C H 0.887685 0.752124 0.400517 0.144 Uiso 0.5 1 calc R U P F 2
H33D H 0.862590 0.720553 0.365423 0.144 Uiso 0.5 1 calc R U P F 2
C34 C 0.3907(3) 0.6559(2) 0.23714(18) 0.0445(16) Uani 1 1 d D U . . .
C35 C 0.3978(3) 0.63054(19) 0.20510(19) 0.0387(15) Uani 1 1 d . U . . .
H35A H 0.423800 0.606760 0.208556 0.046 Uiso 1 1 calc R U . . .
C35B C 0.7725(6) 0.9483(7) 0.2349(6) 0.078(5) Uani 0.5 1 d D U P G 2
H35B H 0.801308 0.925500 0.241536 0.117 Uiso 0.5 1 calc R U P G 2
H35C H 0.760446 0.947591 0.206241 0.117 Uiso 0.5 1 calc R U P G 2
H35D H 0.789813 0.976495 0.242025 0.117 Uiso 0.5 1 calc R U P G 2
C36 C 0.3692(3) 0.63745(18) 0.16767(19) 0.0365(15) Uani 1 1 d . U . . .
C36B C 0.6730(8) 0.9757(5) 0.2488(7) 0.104(10) Uani 0.5 1 d D U P G 2
H36A H 0.639809 0.969946 0.264097 0.156 Uiso 0.5 1 calc R U P G 2
H36B H 0.689342 1.004189 0.256029 0.156 Uiso 0.5 1 calc R U P G 2
H36C H 0.659975 0.975284 0.220246 0.156 Uiso 0.5 1 calc R U P G 2
C37 C 0.3246(2) 0.59900(18) 0.10784(19) 0.0332(14) Uani 1 1 d . U . . .
C37B C 0.7382(9) 0.9419(7) 0.3029(3) 0.078(8) Uani 0.5 1 d D U P G 2
H37A H 0.704092 0.937136 0.317584 0.117 Uiso 0.5 1 calc R U P G 2
H37B H 0.766902 0.919001 0.309580 0.117 Uiso 0.5 1 calc R U P G 2
H37C H 0.755544 0.970009 0.310207 0.117 Uiso 0.5 1 calc R U P G 2
C38 C 0.3224(2) 0.56391(18) 0.08248(19) 0.0338(14) Uani 1 1 d . U . . .
C39 C 0.3749(2) 0.53965(18) 0.07750(19) 0.0353(15) Uani 1 1 d . U . . .
C39B C 0.5250(10) 0.9320(8) 0.0704(3) 0.116(11) Uani 0.5 1 d D U P H 2
H39A H 0.561891 0.919314 0.063910 0.174 Uiso 0.5 1 calc R U P H 2
H39B H 0.492914 0.912399 0.061719 0.174 Uiso 0.5 1 calc R U P H 2
H39C H 0.519020 0.959820 0.056859 0.174 Uiso 0.5 1 calc R U P H 2
C40 C 0.3808(3) 0.51208(19) 0.0450(2) 0.0418(16) Uani 1 1 d . U . . .
H40A H 0.347900 0.506624 0.026532 0.050 Uiso 1 1 calc R U . . .
C40B C 0.5787(8) 0.9669(6) 0.1314(7) 0.107(11) Uani 0.5 1 d D U P H 2
H40B H 0.614920 0.953442 0.124682 0.161 Uiso 0.5 1 calc R U P H 2
H40C H 0.574772 0.995605 0.119287 0.161 Uiso 0.5 1 calc R U P H 2
H40D H 0.579391 0.969533 0.160443 0.161 Uiso 0.5 1 calc R U P H 2
C41 C 0.4329(3) 0.49291(19) 0.0394(2) 0.0388(15) Uani 1 1 d . U . . .
H41A H 0.437180 0.477004 0.015809 0.047 Uiso 1 1 calc R U . . .
C41B C 0.4698(7) 0.9583(6) 0.1255(7) 0.103(8) Uani 0.5 1 d D U P H 2
H41B H 0.437526 0.939682 0.115139 0.154 Uiso 0.5 1 calc R U P H 2
H41C H 0.469716 0.960951 0.154503 0.154 Uiso 0.5 1 calc R U P H 2
H41D H 0.465096 0.987023 0.113347 0.154 Uiso 0.5 1 calc R U P H 2
C42 C 0.4804(2) 0.49693(18) 0.0692(2) 0.0371(15) Uani 1 1 d . U . . .
C42D C 1.1085(12) 0.9827(5) 0.3136(7) 0.054(7) Uani 0.5 1 d D U P I 2
H42A H 1.121936 0.990274 0.287734 0.081 Uiso 0.5 1 calc R U P I 2
H42B H 1.066971 0.975563 0.310040 0.081 Uiso 0.5 1 calc R U P I 2
H42C H 1.114638 1.007337 0.331778 0.081 Uiso 0.5 1 calc R U P I 2
C43 C 0.4757(2) 0.52131(19) 0.10273(19) 0.0355(14) Uani 1 1 d . U . . .
C43B C 0.4433(10) 0.7128(9) -0.0061(5) 0.059(8) Uani 0.5 1 d D U P J 2
H43A H 0.447143 0.743850 -0.000479 0.088 Uiso 0.5 1 calc R U P J 2
H43B H 0.482051 0.699763 -0.005335 0.088 Uiso 0.5 1 calc R U P J 2
H43C H 0.422562 0.708621 -0.032508 0.088 Uiso 0.5 1 calc R U P J 2
C43D C 1.2085(4) 0.9534(8) 0.3354(8) 0.051(7) Uani 0.5 1 d D U P I 2
H43D H 1.221159 0.960704 0.309273 0.076 Uiso 0.5 1 calc R U P I 2
H43E H 1.216373 0.977765 0.353638 0.076 Uiso 0.5 1 calc R U P I 2
H43F H 1.229947 0.927886 0.346022 0.076 Uiso 0.5 1 calc R U P I 2
C44 C 0.4248(2) 0.54851(18) 0.10345(19) 0.0341(14) Uani 1 1 d . U . . .
C44B C 0.3481(6) 0.7117(8) 0.0249(7) 0.041(6) Uani 0.5 1 d D U P J 2
H44A H 0.326790 0.697619 0.045211 0.061 Uiso 0.5 1 calc R U P J 2
H44B H 0.351733 0.742624 0.030750 0.061 Uiso 0.5 1 calc R U P J 2
H44C H 0.326859 0.707560 -0.001348 0.061 Uiso 0.5 1 calc R U P J 2
C44D C 1.1219(12) 0.9320(7) 0.3714(4) 0.051(6) Uani 0.5 1 d D U P I 2
H44D H 1.080014 0.925830 0.367941 0.076 Uiso 0.5 1 calc R U P I 2
H44E H 1.142805 0.906361 0.382208 0.076 Uiso 0.5 1 calc R U P I 2
H44F H 1.129231 0.956240 0.389825 0.076 Uiso 0.5 1 calc R U P I 2
C45 C 0.4265(2) 0.58417(18) 0.13051(18) 0.0337(14) Uani 1 1 d . U . . .
C45B C 0.4024(12) 0.6430(3) 0.0173(7) 0.046(7) Uani 0.5 1 d D U P J 2
H45A H 0.380442 0.629812 0.037628 0.069 Uiso 0.5 1 calc R U P J 2
H45B H 0.381534 0.638447 -0.009078 0.069 Uiso 0.5 1 calc R U P J 2
H45C H 0.441024 0.629588 0.018095 0.069 Uiso 0.5 1 calc R U P J 2
C46 C 0.3753(2) 0.60679(18) 0.13492(19) 0.0345(14) Uani 1 1 d . U . . .
C46D C 1.3219(8) 0.8218(3) 0.3667(6) 0.101(3) Uani 0.5 1 d D U P K 2
H46A H 1.330496 0.836081 0.341968 0.151 Uiso 0.5 1 calc R U P K 2
H46B H 1.282223 0.829053 0.372457 0.151 Uiso 0.5 1 calc R U P K 2
H46C H 1.349607 0.831673 0.388652 0.151 Uiso 0.5 1 calc R U P K 2
C47 C 0.6051(2) 0.69516(19) 0.23735(19) 0.0356(14) Uani 1 1 d . U . . .
C47D C 1.3881(5) 0.7598(7) 0.3516(6) 0.101(3) Uani 0.5 1 d D U P K 2
H47A H 1.396284 0.774324 0.326881 0.151 Uiso 0.5 1 calc R U P K 2
H47B H 1.416999 0.768682 0.373225 0.151 Uiso 0.5 1 calc R U P K 2
H47C H 1.390048 0.728451 0.347981 0.151 Uiso 0.5 1 calc R U P K 2
C48 C 0.6288(2) 0.73684(18) 0.24594(19) 0.0357(15) Uani 1 1 d . U . . .
C48D C 1.3142(8) 0.7503(6) 0.3999(4) 0.101(3) Uani 0.5 1 d D U P K 2
H48A H 1.275128 0.758461 0.406322 0.151 Uiso 0.5 1 calc R U P K 2
H48B H 1.315972 0.718853 0.396407 0.151 Uiso 0.5 1 calc R U P K 2
H48C H 1.342923 0.759084 0.421652 0.151 Uiso 0.5 1 calc R U P K 2
C49 C 0.6103(3) 0.77176(19) 0.2225(2) 0.0385(15) Uani 1 1 d . U . . .
C50 C 0.5685(3) 0.76778(19) 0.1896(2) 0.0384(15) Uani 1 1 d . U . . .
C50D C 1.2106(8) 0.5394(6) 0.3074(3) 0.104(3) Uani 0.5 1 d D U P L 2
H50A H 1.169426 0.540918 0.312172 0.156 Uiso 0.5 1 calc R U P L 2
H50B H 1.226260 0.510994 0.315514 0.156 Uiso 0.5 1 calc R U P L 2
H50C H 1.232338 0.561963 0.322829 0.156 Uiso 0.5 1 calc R U P L 2
C51 C 0.5462(2) 0.72646(19) 0.17863(19) 0.0361(15) Uani 1 1 d . U . . .
C51D C 1.1831(8) 0.5118(5) 0.2371(5) 0.104(3) Uani 0.5 1 d D U P L 2
H51A H 1.188099 0.517407 0.209012 0.156 Uiso 0.5 1 calc R U P L 2
H51B H 1.198288 0.483030 0.244435 0.156 Uiso 0.5 1 calc R U P L 2
H51C H 1.141606 0.513111 0.241133 0.156 Uiso 0.5 1 calc R U P L 2
C52 C 0.5662(2) 0.68975(18) 0.20199(19) 0.0359(15) Uani 1 1 d . U . . .
C52D C 1.2805(5) 0.5441(6) 0.2545(6) 0.104(3) Uani 0.5 1 d D U P L 2
H52A H 1.283056 0.548558 0.225913 0.156 Uiso 0.5 1 calc R U P L 2
H52B H 1.302702 0.566670 0.269564 0.156 Uiso 0.5 1 calc R U P L 2
H52C H 1.296624 0.515701 0.262249 0.156 Uiso 0.5 1 calc R U P L 2
C53 C 0.6167(2) 0.6580(2) 0.2638(2) 0.0396(15) Uani 1 1 d . U . . .
C54 C 0.6026(3) 0.61569(19) 0.25000(19) 0.0380(15) Uani 1 1 d . U . . .
C54D C 0.9921(8) 0.5494(6) 0.0749(3) 0.094(3) Uani 0.5 1 d D U P M 2
H54A H 1.023664 0.563268 0.062159 0.141 Uiso 0.5 1 calc R U P M 2
H54B H 0.985208 0.520367 0.063765 0.141 Uiso 0.5 1 calc R U P M 2
H54C H 0.956528 0.566641 0.070153 0.141 Uiso 0.5 1 calc R U P M 2
C55 C 0.6104(3) 0.5804(2) 0.2759(2) 0.0412(16) Uani 1 1 d . U . . .
H55A H 0.599384 0.552558 0.266123 0.049 Uiso 1 1 calc R U . . .
C55D C 1.0651(6) 0.5186(5) 0.1266(7) 0.094(3) Uani 0.5 1 d D U P M 2
H55B H 1.076337 0.516236 0.155233 0.141 Uiso 0.5 1 calc R U P M 2
H55C H 1.058034 0.489708 0.115273 0.141 Uiso 0.5 1 calc R U P M 2
H55D H 1.096486 0.532611 0.113668 0.141 Uiso 0.5 1 calc R U P M 2
C56 C 0.6330(3) 0.58416(18) 0.31464(19) 0.0420(16) Uani 1 1 d D U . . .
C56D C 0.9624(6) 0.5245(5) 0.1423(5) 0.094(3) Uani 0.5 1 d D U P M 2
H56A H 0.975892 0.523340 0.170697 0.141 Uiso 0.5 1 calc R U P M 2
H56B H 0.926323 0.541438 0.138576 0.141 Uiso 0.5 1 calc R U P M 2
H56C H 0.955002 0.495164 0.132188 0.141 Uiso 0.5 1 calc R U P M 2
C57 C 0.6470(3) 0.6256(2) 0.3282(2) 0.0513(19) Uani 1 1 d . U . . .
H57A H 0.663394 0.629465 0.354900 0.062 Uiso 1 1 calc R U . . .
C58 C 0.6376(3) 0.6611(2) 0.3039(2) 0.0498(18) Uani 1 1 d . U . . .
H58A H 0.645659 0.688981 0.314954 0.060 Uiso 1 1 calc R U . . .
C58D C 0.8857(13) 0.8340(4) 0.0138(8) 0.060(10) Uani 0.5 1 d D U P N 2
H58B H 0.858455 0.840484 0.033623 0.090 Uiso 0.5 1 calc R U P N 2
H58C H 0.919139 0.853609 0.017567 0.090 Uiso 0.5 1 calc R U P N 2
H58D H 0.865987 0.838013 -0.013007 0.090 Uiso 0.5 1 calc R U P N 2
C59 C 0.6743(3) 0.74473(19) 0.2801(2) 0.0408(16) Uani 1 1 d . U . . .
C59D C 0.8536(9) 0.7572(9) 0.0137(7) 0.051(8) Uani 0.5 1 d D U P N 2
H59A H 0.826801 0.764486 0.033625 0.076 Uiso 0.5 1 calc R U P N 2
H59B H 0.833623 0.760846 -0.013037 0.076 Uiso 0.5 1 calc R U P N 2
H59C H 0.866319 0.727149 0.017360 0.076 Uiso 0.5 1 calc R U P N 2
C60 C 0.7302(3) 0.7293(2) 0.2795(2) 0.0470(17) Uani 1 1 d . U . . .
H60A H 0.741341 0.714752 0.256619 0.056 Uiso 1 1 calc R U . . .
C60D C 0.9492(8) 0.7765(9) -0.0120(4) 0.044(6) Uani 0.5 1 d D U P N 2
H60B H 0.962301 0.746527 -0.008524 0.066 Uiso 0.5 1 calc R U P N 2
H60C H 0.929726 0.780330 -0.038870 0.066 Uiso 0.5 1 calc R U P N 2
H60D H 0.982878 0.795927 -0.008296 0.066 Uiso 0.5 1 calc R U P N 2
C61 C 0.7710(3) 0.7351(2) 0.3129(2) 0.0546(19) Uani 1 1 d . U . . .
H61A H 0.809326 0.724241 0.312093 0.066 Uiso 1 1 calc R U . . .
C62 C 0.7571(3) 0.7556(2) 0.3458(2) 0.056(2) Uani 1 1 d D U . . .
C62D C 0.7216(9) 1.0467(7) -0.0059(8) 0.112(3) Uani 0.34 1 d D U P O 2
H62A H 0.757739 1.045804 0.011943 0.168 Uiso 0.34 1 calc R U P O 2
H62B H 0.727390 1.031272 -0.030594 0.168 Uiso 0.34 1 calc R U P O 2
H62C H 0.711164 1.076782 -0.011990 0.168 Uiso 0.34 1 calc R U P O 2
C63 C 0.7009(3) 0.7730(2) 0.3457(2) 0.055(2) Uani 1 1 d . U . . .
H63A H 0.690309 0.788664 0.368197 0.066 Uiso 1 1 calc R U . . .
C63D C 0.6152(8) 1.0252(7) -0.0116(8) 0.112(3) Uani 0.34 1 d D U P O 2
H63B H 0.585322 1.010990 0.002654 0.168 Uiso 0.34 1 calc R U P O 2
H63C H 0.603398 1.055028 -0.017806 0.168 Uiso 0.34 1 calc R U P O 2
H63D H 0.619625 1.009518 -0.036410 0.168 Uiso 0.34 1 calc R U P O 2
C64 C 0.6609(3) 0.7675(2) 0.3130(2) 0.0530(19) Uani 1 1 d . U . . .
H64A H 0.623149 0.779661 0.313275 0.064 Uiso 1 1 calc R U . . .
C64D C 0.6658(13) 1.0479(7) 0.0543(5) 0.112(3) Uani 0.34 1 d D U P O 2
H64B H 0.634471 1.033936 0.067262 0.168 Uiso 0.34 1 calc R U P O 2
H64C H 0.702310 1.045752 0.071576 0.168 Uiso 0.34 1 calc R U P O 2
H64D H 0.656177 1.078348 0.049353 0.168 Uiso 0.34 1 calc R U P O 2
C65 C 0.6369(3) 0.81521(19) 0.2319(2) 0.0410(16) Uani 1 1 d . U . . .
C66 C 0.6916(3) 0.8246(2) 0.2206(2) 0.0509(18) Uani 1 1 d . U . . .
H66A H 0.711582 0.803059 0.207154 0.061 Uiso 1 1 calc R U . . .
C66D C 0.5737(12) 0.7743(7) -0.1186(7) 0.169(6) Uani 0.5 1 d D U P P 2
H66B H 0.615120 0.777711 -0.122129 0.254 Uiso 0.5 1 calc R U P P 2
H66C H 0.568191 0.748587 -0.102435 0.254 Uiso 0.5 1 calc R U P P 2
H66D H 0.551543 0.771114 -0.144689 0.254 Uiso 0.5 1 calc R U P P 2
C67 C 0.7183(3) 0.8643(2) 0.2283(2) 0.057(2) Uani 1 1 d . U . . .
H67A H 0.755631 0.869620 0.219671 0.068 Uiso 1 1 calc R U . . .
C67D C 0.4890(6) 0.8144(11) -0.0897(7) 0.169(6) Uani 0.5 1 d D U P P 2
H67B H 0.479317 0.786677 -0.077973 0.254 Uiso 0.5 1 calc R U P P 2
H67C H 0.481719 0.837877 -0.071301 0.254 Uiso 0.5 1 calc R U P P 2
H67D H 0.464722 0.818618 -0.114887 0.254 Uiso 0.5 1 calc R U P P 2
C68 C 0.6917(3) 0.8953(2) 0.2480(2) 0.058(2) Uani 1 1 d D U . . .
C68D C 0.5727(12) 0.8565(7) -0.1159(7) 0.169(6) Uani 0.5 1 d D U P P 2
H68A H 0.614102 0.853923 -0.119924 0.254 Uiso 0.5 1 calc R U P P 2
H68B H 0.550164 0.861516 -0.141583 0.254 Uiso 0.5 1 calc R U P P 2
H68C H 0.567161 0.880775 -0.097997 0.254 Uiso 0.5 1 calc R U P P 2
C69 C 0.6365(4) 0.8868(2) 0.2603(3) 0.066(2) Uani 1 1 d . U . . .
H69A H 0.617346 0.908100 0.274581 0.080 Uiso 1 1 calc R U . . .
C70 C 0.6096(3) 0.8472(2) 0.2518(2) 0.056(2) Uani 1 1 d . U . . .
H70A H 0.571780 0.842124 0.259703 0.067 Uiso 1 1 calc R U . . .
C70D C 0.6349(12) 0.5840(7) 0.1063(3) 0.065(8) Uani 0.5 1 d D U P Q 2
H70B H 0.610894 0.603366 0.120971 0.097 Uiso 0.5 1 calc R U P Q 2
H70C H 0.621951 0.554132 0.109247 0.097 Uiso 0.5 1 calc R U P Q 2
H70D H 0.675744 0.586682 0.116965 0.097 Uiso 0.5 1 calc R U P Q 2
C71 C 0.5543(3) 0.8095(2) 0.1685(2) 0.0436(16) Uani 1 1 d . U . . .
C71D C 0.6664(10) 0.5660(6) 0.0395(7) 0.051(7) Uani 0.5 1 d D U P Q 2
H71A H 0.707049 0.568345 0.050633 0.077 Uiso 0.5 1 calc R U P Q 2
H71B H 0.652906 0.536235 0.042197 0.077 Uiso 0.5 1 calc R U P Q 2
H71C H 0.663267 0.574043 0.011265 0.077 Uiso 0.5 1 calc R U P Q 2
C72 C 0.5916(3) 0.8264(2) 0.1427(2) 0.0536(19) Uani 1 1 d . U . . .
H72A H 0.624346 0.810102 0.136246 0.064 Uiso 1 1 calc R U . . .
C72D C 0.5648(5) 0.5929(8) 0.0446(8) 0.065(9) Uani 0.5 1 d D U P Q 2
H72B H 0.540832 0.612469 0.059063 0.098 Uiso 0.5 1 calc R U P Q 2
H72C H 0.561671 0.600972 0.016377 0.098 Uiso 0.5 1 calc R U P Q 2
H72D H 0.551310 0.563164 0.047308 0.098 Uiso 0.5 1 calc R U P Q 2
C73 C 0.5816(3) 0.8670(3) 0.1261(3) 0.063(2) Uani 1 1 d . U . . .
H73A H 0.607122 0.877814 0.107923 0.076 Uiso 1 1 calc R U . . .
C74 C 0.5356(3) 0.8917(2) 0.1354(3) 0.069(2) Uani 1 1 d D U . . .
C74D C 0.8451(6) 0.6228(6) 0.2373(4) 0.080(2) Uani 0.5 1 d D U P R 2
H74A H 0.880194 0.633877 0.226488 0.119 Uiso 0.5 1 calc R U P R 2
H74B H 0.829846 0.644674 0.254509 0.119 Uiso 0.5 1 calc R U P R 2
H74C H 0.854798 0.596523 0.252742 0.119 Uiso 0.5 1 calc R U P R 2
C75 C 0.4982(3) 0.8752(2) 0.1609(3) 0.066(2) Uani 1 1 d . U . . .
H75A H 0.466023 0.891973 0.167477 0.079 Uiso 1 1 calc R U . . .
C75D C 0.8236(7) 0.5783(5) 0.1757(5) 0.080(2) Uani 0.5 1 d D U P R 2
H75B H 0.859558 0.589346 0.166045 0.119 Uiso 0.5 1 calc R U P R 2
H75C H 0.832082 0.551597 0.190768 0.119 Uiso 0.5 1 calc R U P R 2
H75D H 0.795062 0.572344 0.152971 0.119 Uiso 0.5 1 calc R U P R 2
C76 C 0.5068(3) 0.8346(2) 0.1772(2) 0.0482(17) Uani 1 1 d . U . . .
H76A H 0.480091 0.823610 0.194451 0.058 Uiso 1 1 calc R U . . .
C76D C 0.7432(5) 0.5948(6) 0.2176(5) 0.080(2) Uani 0.5 1 d D U P R 2
H76B H 0.714889 0.588433 0.194824 0.119 Uiso 0.5 1 calc R U P R 2
H76C H 0.751821 0.568222 0.232917 0.119 Uiso 0.5 1 calc R U P R 2
H76D H 0.726869 0.616373 0.234685 0.119 Uiso 0.5 1 calc R U P R 2
C77 C 0.5066(3) 0.71814(19) 0.14165(19) 0.0370(15) Uani 1 1 d . U . . .
C78 C 0.4888(3) 0.7510(2) 0.1138(2) 0.0486(18) Uani 1 1 d . U . . .
H78A H 0.499245 0.780020 0.120314 0.058 Uiso 1 1 calc R U . . .
C78D C 0.9544(11) 0.8898(4) 0.2749(7) 0.065(8) Uani 0.5 1 d D U P S 2
H78B H 0.980712 0.893439 0.253953 0.097 Uiso 0.5 1 calc R U P S 2
H78C H 0.921956 0.910187 0.270522 0.097 Uiso 0.5 1 calc R U P S 2
H78D H 0.975757 0.895403 0.300927 0.097 Uiso 0.5 1 calc R U P S 2
C79 C 0.4575(3) 0.7432(2) 0.0782(2) 0.0488(18) Uani 1 1 d . U . . .
H79A H 0.446598 0.766429 0.060732 0.059 Uiso 1 1 calc R U . . .
C79D C 0.8898(8) 0.8375(8) 0.3064(5) 0.052(5) Uani 0.5 1 d D U P S 2
H79B H 0.874896 0.807866 0.305602 0.078 Uiso 0.5 1 calc R U P S 2
H79C H 0.911037 0.843050 0.332511 0.078 Uiso 0.5 1 calc R U P S 2
H79D H 0.857236 0.857833 0.302106 0.078 Uiso 0.5 1 calc R U P S 2
C80 C 0.4412(2) 0.70057(19) 0.06738(18) 0.0398(15) Uani 1 1 d D U . . .
C80D C 0.9819(8) 0.8115(7) 0.2801(7) 0.080(9) Uani 0.5 1 d D U P S 2
H80A H 1.007993 0.815551 0.259166 0.121 Uiso 0.5 1 calc R U P S 2
H80B H 1.003314 0.816709 0.306194 0.121 Uiso 0.5 1 calc R U P S 2
H80C H 0.966764 0.781900 0.279091 0.121 Uiso 0.5 1 calc R U P S 2
C81 C 0.4561(2) 0.66852(19) 0.09395(19) 0.0359(15) Uani 1 1 d . U . . .
H81A H 0.445974 0.639630 0.086709 0.043 Uiso 1 1 calc R U . . .
C82 C 0.4862(2) 0.67622(18) 0.13220(19) 0.0332(14) Uani 1 1 d . U . . .
C83 C 0.5492(2) 0.64645(19) 0.18986(19) 0.0359(14) Uani 1 1 d . U . . .
C84 C 0.5750(2) 0.61001(18) 0.20939(19) 0.0348(14) Uani 1 1 d . U . . .
C85 C 0.5701(2) 0.56923(19) 0.1909(2) 0.0369(15) Uani 1 1 d . U . . .
C86 C 0.6090(2) 0.53407(18) 0.1986(2) 0.0389(15) Uani 1 1 d . U . . .
H86A H 0.641981 0.537685 0.217457 0.047 Uiso 1 1 calc R U . . .
C87 C 0.6006(3) 0.49554(19) 0.1800(2) 0.0415(16) Uani 1 1 d . U . . .
H87A H 0.626275 0.472252 0.187309 0.050 Uiso 1 1 calc R U . . .
C88 C 0.5549(3) 0.48924(18) 0.1501(2) 0.0404(16) Uani 1 1 d . U . . .
C89 C 0.5187(2) 0.52348(18) 0.13784(19) 0.0331(14) Uani 1 1 d . U . . .
C90 C 0.5238(2) 0.56259(18) 0.16014(19) 0.0349(14) Uani 1 1 d . U . . .
C91 C 0.4847(2) 0.59709(18) 0.14985(19) 0.0338(14) Uani 1 1 d . U . . .
C92 C 0.5046(2) 0.63926(18) 0.15721(19) 0.0355(15) Uani 1 1 d . U . . .
C93 C 0.5406(3) 0.4389(2) 0.0475(2) 0.0528(19) Uani 1 1 d . U . . .
H93A H 0.569021 0.439348 0.027280 0.063 Uiso 1 1 calc R U . . .
H93B H 0.502721 0.429377 0.034145 0.063 Uiso 1 1 calc R U . . .
C94 C 0.5605(4) 0.4064(2) 0.0791(3) 0.071(2) Uani 1 1 d . U . . .
H94A H 0.588378 0.386081 0.068618 0.085 Uiso 1 1 calc R U . . .
H94B H 0.526627 0.389629 0.086567 0.085 Uiso 1 1 calc R U . . .
C95 C 0.5895(3) 0.4294(2) 0.1158(2) 0.060(2) Uani 1 1 d . U . . .
H95A H 0.610894 0.408483 0.133930 0.072 Uiso 1 1 calc R U . . .
H95B H 0.617279 0.451532 0.107941 0.072 Uiso 1 1 calc R U . . .
C96 C 0.1780(2) 0.4461(2) 0.03446(19) 0.0528(19) Uani 1 1 d D U . . .
C97 C 0.2269(7) 0.4161(5) 0.0507(6) 0.036(5) Uani 0.5 1 d D U P T 1
H97A H 0.262081 0.422380 0.037542 0.053 Uiso 0.5 1 calc R U P T 1
H97B H 0.234943 0.420607 0.079462 0.053 Uiso 0.5 1 calc R U P T 1
H97C H 0.215275 0.386006 0.045567 0.053 Uiso 0.5 1 calc R U P T 1
C97A C 0.2318(7) 0.4173(6) 0.0385(7) 0.060(8) Uani 0.5 1 d D U P T 2
H97D H 0.252521 0.421175 0.065002 0.090 Uiso 0.5 1 calc R U P T 2
H97E H 0.219937 0.386980 0.035059 0.090 Uiso 0.5 1 calc R U P T 2
H97F H 0.257468 0.425113 0.018131 0.090 Uiso 0.5 1 calc R U P T 2
C98 C 0.1647(8) 0.4391(6) -0.0108(3) 0.053(5) Uani 0.5 1 d D U P T 1
H98A H 0.199805 0.445071 -0.024116 0.080 Uiso 0.5 1 calc R U P T 1
H98B H 0.152553 0.409110 -0.015864 0.080 Uiso 0.5 1 calc R U P T 1
H98C H 0.133449 0.458665 -0.021030 0.080 Uiso 0.5 1 calc R U P T 1
C98A C 0.1453(9) 0.4402(8) -0.0067(4) 0.099(11) Uani 0.5 1 d D U P T 2
H98D H 0.110799 0.458859 -0.009098 0.149 Uiso 0.5 1 calc R U P T 2
H98E H 0.170873 0.448133 -0.027156 0.149 Uiso 0.5 1 calc R U P T 2
H98F H 0.133341 0.410000 -0.010228 0.149 Uiso 0.5 1 calc R U P T 2
C99 C 0.1231(6) 0.4367(6) 0.0547(6) 0.069(7) Uani 0.5 1 d D U P T 1
H99A H 0.091816 0.456093 0.044050 0.103 Uiso 0.5 1 calc R U P T 1
H99B H 0.111179 0.406624 0.049539 0.103 Uiso 0.5 1 calc R U P T 1
H99C H 0.130847 0.441226 0.083434 0.103 Uiso 0.5 1 calc R U P T 1
C99A C 0.1380(8) 0.4339(7) 0.0668(5) 0.080(8) Uani 0.5 1 d D U P T 2
H99D H 0.103326 0.452330 0.064286 0.120 Uiso 0.5 1 calc R U P T 2
H99E H 0.126213 0.403539 0.063530 0.120 Uiso 0.5 1 calc R U P T 2
H99F H 0.158993 0.437926 0.093177 0.120 Uiso 0.5 1 calc R U P T 2
C100 C 0.0527(3) 0.6451(3) -0.0914(3) 0.091(3) Uani 1 1 d D U . . .
C101 C 0.0458(9) 0.5950(4) -0.0936(6) 0.120(4) Uani 0.5 1 d D U P A 1
H10A H 0.030238 0.584527 -0.069355 0.180 Uiso 0.5 1 calc R U P A 1
H10B H 0.019070 0.587306 -0.116842 0.180 Uiso 0.5 1 calc R U P A 1
H10C H 0.083908 0.581726 -0.096044 0.180 Uiso 0.5 1 calc R U P A 1
C102 C -0.0095(5) 0.6609(7) -0.0856(6) 0.120(4) Uani 0.5 1 d D U P A 1
H10D H -0.022031 0.648390 -0.061144 0.180 Uiso 0.5 1 calc R U P A 1
H10E H -0.009681 0.692467 -0.083706 0.180 Uiso 0.5 1 calc R U P A 1
H10F H -0.036245 0.651744 -0.108411 0.180 Uiso 0.5 1 calc R U P A 1
C103 C 0.0763(8) 0.6620(8) -0.1278(4) 0.120(4) Uani 0.5 1 d D U P A 1
H10G H 0.115672 0.650690 -0.129456 0.180 Uiso 0.5 1 calc R U P A 1
H10H H 0.051135 0.652960 -0.151394 0.180 Uiso 0.5 1 calc R U P A 1
H10I H 0.077699 0.693682 -0.126689 0.180 Uiso 0.5 1 calc R U P A 1
C114 C 0.1238(2) 0.8770(2) 0.0334(2) 0.056(2) Uani 1 1 d D U . . .
C115 C 0.0580(4) 0.8820(7) 0.0354(7) 0.051(6) Uani 0.5 1 d D U P B 1
H11B H 0.047708 0.872098 0.061424 0.077 Uiso 0.5 1 calc R U P B 1
H11C H 0.047240 0.912483 0.031751 0.077 Uiso 0.5 1 calc R U P B 1
H11D H 0.037141 0.864680 0.014339 0.077 Uiso 0.5 1 calc R U P B 1
C116 C 0.1408(10) 0.8922(7) -0.0069(4) 0.102(11) Uani 0.5 1 d D U P B 1
H11E H 0.182905 0.888820 -0.007755 0.152 Uiso 0.5 1 calc R U P B 1
H11F H 0.120190 0.874923 -0.028087 0.152 Uiso 0.5 1 calc R U P B 1
H11G H 0.130289 0.922726 -0.010675 0.152 Uiso 0.5 1 calc R U P B 1
C117 C 0.1538(9) 0.9040(6) 0.0678(6) 0.095(10) Uani 0.5 1 d D U P B 1
H11H H 0.141939 0.893350 0.093157 0.143 Uiso 0.5 1 calc R U P B 1
H11I H 0.196137 0.901404 0.067763 0.143 Uiso 0.5 1 calc R U P B 1
H11J H 0.142419 0.934348 0.064264 0.143 Uiso 0.5 1 calc R U P B 1
C118 C 0.2998(3) 0.8824(2) 0.1752(2) 0.069(2) Uani 1 1 d D U . . .
C119 C 0.2435(6) 0.9055(5) 0.1826(7) 0.069(6) Uani 0.5 1 d D U P C 1
H11K H 0.218038 0.907209 0.157712 0.103 Uiso 0.5 1 calc R U P C 1
H11L H 0.223670 0.889473 0.202482 0.103 Uiso 0.5 1 calc R U P C 1
H11M H 0.252460 0.934779 0.192526 0.103 Uiso 0.5 1 calc R U P C 1
C120 C 0.3282(10) 0.9081(6) 0.1429(5) 0.071(7) Uani 0.5 1 d D U P C 1
H12B H 0.364605 0.893979 0.137422 0.107 Uiso 0.5 1 calc R U P C 1
H12C H 0.301575 0.908954 0.118501 0.107 Uiso 0.5 1 calc R U P C 1
H12D H 0.336379 0.937596 0.152360 0.107 Uiso 0.5 1 calc R U P C 1
C121 C 0.3408(9) 0.8790(6) 0.2134(5) 0.067(7) Uani 0.5 1 d D U P C 1
H12E H 0.376576 0.864045 0.207774 0.101 Uiso 0.5 1 calc R U P C 1
H12F H 0.350523 0.908090 0.223526 0.101 Uiso 0.5 1 calc R U P C 1
H12G H 0.321733 0.862785 0.233481 0.101 Uiso 0.5 1 calc R U P C 1
C122 C 0.4213(3) 0.64790(19) 0.2799(2) 0.0548(19) Uani 1 1 d D U . . .
C123 C 0.3762(8) 0.6526(11) 0.3102(5) 0.055(8) Uani 0.5 1 d D U P D 1
H12H H 0.359166 0.681643 0.308075 0.082 Uiso 0.5 1 calc R U P D 1
H12I H 0.345522 0.630997 0.304684 0.082 Uiso 0.5 1 calc R U P D 1
H12J H 0.395216 0.648310 0.337117 0.082 Uiso 0.5 1 calc R U P D 1
C124 C 0.4480(13) 0.6026(5) 0.2832(7) 0.062(10) Uani 0.5 1 d D U P D 1
H12K H 0.476890 0.599541 0.263793 0.093 Uiso 0.5 1 calc R U P D 1
H12L H 0.467014 0.598239 0.310109 0.093 Uiso 0.5 1 calc R U P D 1
H12M H 0.417319 0.580926 0.277677 0.093 Uiso 0.5 1 calc R U P D 1
C125 C 0.4691(10) 0.6823(7) 0.2876(6) 0.046(7) Uani 0.5 1 d D U P D 1
H12N H 0.451531 0.711118 0.285425 0.069 Uiso 0.5 1 calc R U P D 1
H12O H 0.488782 0.678370 0.314389 0.069 Uiso 0.5 1 calc R U P D 1
H12P H 0.497426 0.679267 0.267872 0.069 Uiso 0.5 1 calc R U P D 1
C126 C 0.6441(3) 0.5447(2) 0.34273(19) 0.0523(18) Uani 1 1 d D U . . .
C127 C 0.6095(10) 0.5051(5) 0.3270(6) 0.044(6) Uani 0.5 1 d D U P E 1
H12Q H 0.620357 0.497743 0.300361 0.065 Uiso 0.5 1 calc R U P E 1
H12R H 0.618304 0.480566 0.344961 0.065 Uiso 0.5 1 calc R U P E 1
H12S H 0.567790 0.511479 0.325451 0.065 Uiso 0.5 1 calc R U P E 1
C128 C 0.7099(4) 0.5341(8) 0.3444(7) 0.059(7) Uani 0.5 1 d D U P E 1
H12T H 0.720048 0.526866 0.317689 0.089 Uiso 0.5 1 calc R U P E 1
H12U H 0.732463 0.559312 0.354461 0.089 Uiso 0.5 1 calc R U P E 1
H12V H 0.718694 0.509509 0.362288 0.089 Uiso 0.5 1 calc R U P E 1
C129 C 0.6273(10) 0.5561(6) 0.3841(3) 0.046(5) Uani 0.5 1 d D U P E 1
H12W H 0.649485 0.581422 0.394231 0.070 Uiso 0.5 1 calc R U P E 1
H12X H 0.585569 0.562492 0.382649 0.070 Uiso 0.5 1 calc R U P E 1
H12Y H 0.636083 0.531580 0.402159 0.070 Uiso 0.5 1 calc R U P E 1
C130 C 0.7987(3) 0.7604(2) 0.3855(2) 0.072(2) Uani 1 1 d D U . . .
C131 C 0.8115(10) 0.8085(4) 0.3927(7) 0.068(8) Uani 0.5 1 d D U P F 1
H13A H 0.774907 0.823917 0.395080 0.102 Uiso 0.5 1 calc R U P F 1
H13B H 0.837156 0.811932 0.417370 0.102 Uiso 0.5 1 calc R U P F 1
H13C H 0.830576 0.820268 0.370332 0.102 Uiso 0.5 1 calc R U P F 1
C132 C 0.7674(9) 0.7405(7) 0.4195(4) 0.074(7) Uani 0.5 1 d D U P F 1
H13D H 0.731042 0.756258 0.422023 0.111 Uiso 0.5 1 calc R U P F 1
H13E H 0.758597 0.710098 0.413501 0.111 Uiso 0.5 1 calc R U P F 1
H13F H 0.792513 0.742593 0.444490 0.111 Uiso 0.5 1 calc R U P F 1
C133 C 0.8554(6) 0.7356(7) 0.3817(7) 0.088(9) Uani 0.5 1 d D U P F 1
H13G H 0.846648 0.704961 0.377113 0.132 Uiso 0.5 1 calc R U P F 1
H13H H 0.874617 0.747233 0.359301 0.132 Uiso 0.5 1 calc R U P F 1
H13I H 0.881196 0.738897 0.406339 0.132 Uiso 0.5 1 calc R U P F 1
C134 C 0.7197(3) 0.9410(2) 0.2580(2) 0.072(2) Uani 1 1 d D U . . .
C135 C 0.7823(5) 0.9418(7) 0.2464(6) 0.078(5) Uani 0.5 1 d D U P G 1
H13J H 0.782191 0.936307 0.217765 0.117 Uiso 0.5 1 calc R U P G 1
H13K H 0.799561 0.970215 0.252707 0.117 Uiso 0.5 1 calc R U P G 1
H13L H 0.805218 0.919447 0.261278 0.117 Uiso 0.5 1 calc R U P G 1
C136 C 0.6843(8) 0.9752(5) 0.2332(6) 0.073(7) Uani 0.5 1 d D U P G 1
H13M H 0.685882 0.969214 0.204790 0.109 Uiso 0.5 1 calc R U P G 1
H13N H 0.643721 0.974476 0.239536 0.109 Uiso 0.5 1 calc R U P G 1
H13O H 0.700735 1.003925 0.239439 0.109 Uiso 0.5 1 calc R U P G 1
C137 C 0.7181(10) 0.9494(7) 0.3024(3) 0.083(8) Uani 0.5 1 d D U P G 1
H13P H 0.677667 0.948723 0.309071 0.125 Uiso 0.5 1 calc R U P G 1
H13Q H 0.740626 0.927103 0.317617 0.125 Uiso 0.5 1 calc R U P G 1
H13R H 0.734969 0.977872 0.309045 0.125 Uiso 0.5 1 calc R U P G 1
C138 C 0.5270(4) 0.9388(3) 0.1157(3) 0.101(3) Uani 1 1 d D U . . .
C139 C 0.5031(10) 0.9340(7) 0.0726(4) 0.113(10) Uani 0.5 1 d D U P H 1
H13S H 0.530057 0.916678 0.058378 0.170 Uiso 0.5 1 calc R U P H 1
H13T H 0.465130 0.919521 0.071214 0.170 Uiso 0.5 1 calc R U P H 1
H13U H 0.498543 0.962608 0.060282 0.170 Uiso 0.5 1 calc R U P H 1
C140 C 0.5880(6) 0.9597(6) 0.1176(7) 0.089(8) Uani 0.5 1 d D U P H 1
H14B H 0.603706 0.962908 0.145434 0.134 Uiso 0.5 1 calc R U P H 1
H14C H 0.613986 0.941309 0.103556 0.134 Uiso 0.5 1 calc R U P H 1
H14D H 0.584998 0.988216 0.104855 0.134 Uiso 0.5 1 calc R U P H 1
C141 C 0.4894(11) 0.9651(7) 0.1417(7) 0.182(19) Uani 0.5 1 d D U P H 1
H14E H 0.508336 0.966367 0.168916 0.273 Uiso 0.5 1 calc R U P H 1
H14F H 0.484584 0.994402 0.130936 0.273 Uiso 0.5 1 calc R U P H 1
H14G H 0.451171 0.951315 0.141869 0.273 Uiso 0.5 1 calc R U P H 1
C142 C 0.4091(2) 0.69151(17) 0.02531(18) 0.0399(15) Uani 1 1 d D U . . .
C143 C 0.4495(9) 0.7031(9) -0.0064(5) 0.058(8) Uani 0.5 1 d D U P J 1
H14H H 0.460944 0.733498 -0.003542 0.086 Uiso 0.5 1 calc R U P J 1
H14I H 0.484285 0.684779 -0.003125 0.086 Uiso 0.5 1 calc R U P J 1
H14J H 0.429170 0.698382 -0.032897 0.086 Uiso 0.5 1 calc R U P J 1
C144 C 0.3542(7) 0.7199(8) 0.0212(7) 0.052(9) Uani 0.5 1 d D U P J 1
H14K H 0.328900 0.711907 0.041803 0.079 Uiso 0.5 1 calc R U P J 1
H14L H 0.365340 0.750319 0.024309 0.079 Uiso 0.5 1 calc R U P J 1
H14M H 0.333269 0.715440 -0.005159 0.079 Uiso 0.5 1 calc R U P J 1
C145 C 0.3906(12) 0.6439(4) 0.0214(7) 0.053(8) Uani 0.5 1 d D U P J 1
H14N H 0.364725 0.636923 0.041868 0.079 Uiso 0.5 1 calc R U P J 1
H14O H 0.370106 0.639031 -0.005052 0.079 Uiso 0.5 1 calc R U P J 1
H14P H 0.425222 0.625428 0.024720 0.079 Uiso 0.5 1 calc R U P J 1
C146 C 1.1115(3) 0.79275(18) 0.22622(19) 0.0366(15) Uani 1 1 d . U . . .
C147 C 1.1376(3) 0.75244(19) 0.2350(2) 0.0385(15) Uani 1 1 d . U . . .
C148 C 1.1156(3) 0.71566(19) 0.2152(2) 0.0390(15) Uani 1 1 d . U . . .
C149 C 1.0702(3) 0.71871(18) 0.1841(2) 0.0368(15) Uani 1 1 d . U . . .
C150 C 1.0483(2) 0.75927(18) 0.1709(2) 0.0368(15) Uani 1 1 d . U . . .
C151 C 1.0703(2) 0.79704(18) 0.19178(19) 0.0355(14) Uani 1 1 d . U . . .
C152 C 1.1225(2) 0.83037(19) 0.2522(2) 0.0389(15) Uani 1 1 d . U . . .
C153 C 1.1072(2) 0.87198(19) 0.2377(2) 0.0377(15) Uani 1 1 d . U . . .
C154 C 1.1133(3) 0.9073(2) 0.2641(2) 0.0420(16) Uani 1 1 d . U . . .
H15E H 1.102614 0.935195 0.254141 0.050 Uiso 1 1 calc R U . . .
C155 C 1.1335(3) 0.90372(19) 0.3027(2) 0.0444(17) Uani 1 1 d D U . . .
C156 C 1.1471(3) 0.8622(2) 0.3171(2) 0.0499(18) Uani 1 1 d . U . . .
H15F H 1.161541 0.858588 0.344201 0.060 Uiso 1 1 calc R U . . .
C157 C 1.1401(3) 0.8271(2) 0.2933(2) 0.0474(17) Uani 1 1 d . U . . .
H15G H 1.147194 0.799277 0.304577 0.057 Uiso 1 1 calc R U . . .
C158 C 1.1901(3) 0.7494(2) 0.2649(2) 0.0455(17) Uani 1 1 d . U . . .
C159 C 1.2378(3) 0.7751(2) 0.2601(2) 0.0511(18) Uani 1 1 d . U . . .
H15H H 1.239963 0.789841 0.235619 0.061 Uiso 1 1 calc R U . . .
C160 C 1.2825(3) 0.7799(3) 0.2901(3) 0.065(2) Uani 1 1 d . U . . .
H16D H 1.314643 0.797906 0.285713 0.078 Uiso 1 1 calc R U . . .
C161 C 1.2816(3) 0.7598(3) 0.3253(2) 0.065(2) Uani 1 1 d D U . . .
C162 C 1.2372(4) 0.7298(3) 0.3300(3) 0.071(2) Uani 1 1 d . U . . .
H16E H 1.237702 0.713128 0.353689 0.085 Uiso 1 1 calc R U . . .
C163 C 1.1915(3) 0.7247(2) 0.2993(2) 0.056(2) Uani 1 1 d . U . . .
H16F H 1.161558 0.704118 0.302222 0.068 Uiso 1 1 calc R U . . .
C164 C 1.1396(3) 0.6719(2) 0.2271(2) 0.0456(17) Uani 1 1 d . U . . .
C165 C 1.1923(3) 0.6594(2) 0.2155(2) 0.0503(18) Uani 1 1 d . U . . .
H16G H 1.212380 0.678273 0.199281 0.060 Uiso 1 1 calc R U . . .
C166 C 1.2176(3) 0.6197(3) 0.2269(3) 0.065(2) Uani 1 1 d . U . . .
H16H H 1.254442 0.611935 0.218611 0.078 Uiso 1 1 calc R U . . .
C167 C 1.1890(4) 0.5920(2) 0.2502(3) 0.070(2) Uani 1 1 d D U . . .
C168 C 1.1352(4) 0.6040(3) 0.2618(3) 0.075(3) Uani 1 1 d . U . . .
H16I H 1.114985 0.585040 0.277924 0.090 Uiso 1 1 calc R U . . .
C169 C 1.1111(3) 0.6433(2) 0.2502(2) 0.060(2) Uani 1 1 d . U . . .
H16J H 1.074026 0.650898 0.258175 0.072 Uiso 1 1 calc R U . . .
C170 C 1.0521(3) 0.67499(18) 0.1663(2) 0.0383(15) Uani 1 1 d . U . . .
C171 C 1.0866(3) 0.6545(2) 0.1417(2) 0.0423(16) Uani 1 1 d . U . . .
H17E H 1.120729 0.668502 0.134492 0.051 Uiso 1 1 calc R U . . .
C172 C 1.0725(3) 0.6132(2) 0.1268(2) 0.0539(19) Uani 1 1 d . U . . .
H17F H 1.097162 0.599357 0.109691 0.065 Uiso 1 1 calc R U . . .
C173 C 1.0227(3) 0.5925(2) 0.1370(2) 0.060(2) Uani 1 1 d D U . . .
C174 C 0.9880(3) 0.6139(2) 0.1617(3) 0.059(2) Uani 1 1 d . U . . .
H17G H 0.953685 0.600282 0.168959 0.071 Uiso 1 1 calc R U . . .
C175 C 1.0020(3) 0.6548(2) 0.1761(2) 0.0476(17) Uani 1 1 d . U . . .
H17H H 0.977036 0.669069 0.192787 0.057 Uiso 1 1 calc R U . . .
C176 C 1.0067(3) 0.76588(19) 0.1350(2) 0.0396(15) Uani 1 1 d . U . . .
C177 C 0.9892(3) 0.7327(2) 0.1079(2) 0.0526(19) Uani 1 1 d . U . . .
H17I H 1.001179 0.704035 0.114562 0.063 Uiso 1 1 calc R U . . .
C178 C 0.9563(3) 0.7391(2) 0.0729(2) 0.0514(19) Uani 1 1 d . U . . .
H17J H 0.945282 0.715095 0.056254 0.062 Uiso 1 1 calc R U . . .
C179 C 0.9388(2) 0.78053(19) 0.06116(18) 0.0391(15) Uani 1 1 d D U . . .
C180 C 0.9543(3) 0.8133(2) 0.0868(2) 0.0413(16) Uani 1 1 d . U . . .
H18B H 0.942684 0.841741 0.079084 0.050 Uiso 1 1 calc R U . . .
C181 C 0.9865(2) 0.80770(18) 0.1241(2) 0.0363(15) Uani 1 1 d . U . . .
C182 C 1.0519(2) 0.83979(18) 0.17899(19) 0.0341(14) Uani 1 1 d . U . . .
C183 C 1.0058(2) 0.84566(18) 0.14777(18) 0.0332(14) Uani 1 1 d . U . . .
C184 C 0.9850(2) 0.88764(18) 0.13980(19) 0.0343(14) Uani 1 1 d . U . . .
C185 C 1.0245(3) 0.92292(19) 0.14862(19) 0.0375(15) Uani 1 1 d . U . . .
C186 C 1.0163(3) 0.96220(18) 0.1269(2) 0.0384(15) Uani 1 1 d . U . . .
C187 C 1.0518(3) 0.99722(18) 0.1391(2) 0.0421(16) Uani 1 1 d . U . . .
C188 C 1.0993(3) 0.9917(2) 0.1677(2) 0.0450(17) Uani 1 1 d . U . . .
H18C H 1.124457 1.015368 0.174501 0.054 Uiso 1 1 calc R U . . .
C189 C 1.1097(3) 0.95339(19) 0.1857(2) 0.0446(17) Uani 1 1 d . U . . .
H18D H 1.143376 0.950361 0.204007 0.054 Uiso 1 1 calc R U . . .
C190 C 1.0721(3) 0.91705(19) 0.1783(2) 0.0413(16) Uani 1 1 d . U . . .
C191 C 1.0785(2) 0.87661(18) 0.1979(2) 0.0370(15) Uani 1 1 d . U . . .
C192 C 0.7343(3) 0.8495(2) 0.0679(2) 0.0457(17) Uani 1 1 d . U . . .
C193 C 0.7040(3) 0.8102(2) 0.0570(2) 0.0500(18) Uani 1 1 d . U . . .
C194 C 0.7161(3) 0.7733(2) 0.0794(2) 0.0444(17) Uani 1 1 d . U . . .
C195 C 0.7562(3) 0.7733(2) 0.1135(2) 0.0440(16) Uani 1 1 d . U . . .
C196 C 0.7883(3) 0.81105(19) 0.1236(2) 0.0384(15) Uani 1 1 d . U . . .
C197 C 0.7802(3) 0.8477(2) 0.0993(2) 0.0417(16) Uani 1 1 d . U . . .
C198 C 0.7203(3) 0.8915(2) 0.0502(2) 0.0503(18) Uani 1 1 d . U . . .
C199 C 0.7617(3) 0.9256(2) 0.0541(2) 0.0472(17) Uani 1 1 d . U . . .
C200 C 0.7452(3) 0.9673(2) 0.0433(2) 0.055(2) Uani 1 1 d . U . . .
H20E H 0.772487 0.990091 0.048562 0.067 Uiso 1 1 calc R U . . .
C201 C 0.6906(3) 0.9772(2) 0.0251(2) 0.062(2) Uani 1 1 d D U . . .
C202 C 0.6517(3) 0.9434(3) 0.0185(3) 0.075(3) Uani 1 1 d . U . . .
H20F H 0.614476 0.948869 0.004843 0.090 Uiso 1 1 calc R U . . .
C203 C 0.6653(3) 0.9019(3) 0.0312(3) 0.065(2) Uani 1 1 d . U . . .
H20G H 0.636706 0.879856 0.027053 0.078 Uiso 1 1 calc R U . . .
C204 C 0.6654(3) 0.8075(3) 0.0192(3) 0.060(2) Uani 1 1 d . U . . .
C205 C 0.6054(3) 0.8019(3) 0.0173(3) 0.074(3) Uani 1 1 d . U . . .
H20H H 0.588134 0.796260 0.041288 0.089 Uiso 1 1 calc R U . . .
C206 C 0.5704(5) 0.8043(4) -0.0173(3) 0.111(4) Uani 1 1 d . U . . .
H20I H 0.529512 0.800807 -0.016788 0.133 Uiso 1 1 calc R U . . .
C207 C 0.5931(5) 0.8117(4) -0.0535(3) 0.121(4) Uani 1 1 d D U . . .
C208 C 0.6563(5) 0.8115(4) -0.0529(4) 0.117(4) Uani 1 1 d . U . . .
H20J H 0.674495 0.811467 -0.077026 0.140 Uiso 1 1 calc R U . . .
C209 C 0.6895(4) 0.8113(3) -0.0161(3) 0.081(3) Uani 1 1 d . U . . .
H20K H 0.730623 0.814054 -0.015539 0.097 Uiso 1 1 calc R U . . .
C210 C 0.6894(3) 0.7302(2) 0.0673(2) 0.0519(18) Uani 1 1 d . U . . .
C211 C 0.6341(3) 0.7190(2) 0.0766(2) 0.0543(19) Uani 1 1 d . U . . .
H21E H 0.609739 0.740591 0.086287 0.065 Uiso 1 1 calc R U . . .
C212 C 0.6137(3) 0.6770(2) 0.0721(2) 0.0522(19) Uani 1 1 d . U . . .
H21F H 0.575404 0.670303 0.078310 0.063 Uiso 1 1 calc R U . . .
C213 C 0.6485(3) 0.6448(2) 0.0588(2) 0.0489(18) Uani 1 1 d D U . . .
C214 C 0.7021(3) 0.6561(2) 0.0475(2) 0.058(2) Uani 1 1 d . U . . .
H21G H 0.725723 0.634719 0.036700 0.070 Uiso 1 1 calc R U . . .
C215 C 0.7221(3) 0.6982(2) 0.0515(2) 0.057(2) Uani 1 1 d . U . . .
H21H H 0.759236 0.705282 0.043251 0.068 Uiso 1 1 calc R U . . .
C216 C 0.7665(3) 0.7321(2) 0.1356(2) 0.0448(17) Uani 1 1 d . U . . .
C217 C 0.7232(3) 0.71401(19) 0.1565(2) 0.0429(16) Uani 1 1 d . U . . .
H21I H 0.686854 0.728348 0.156743 0.052 Uiso 1 1 calc R U . . .
C218 C 0.7324(3) 0.67526(19) 0.1772(2) 0.0434(16) Uani 1 1 d . U . . .
H21J H 0.701784 0.662818 0.190291 0.052 Uiso 1 1 calc R U . . .
C219 C 0.7861(3) 0.65471(19) 0.1787(2) 0.0499(18) Uani 1 1 d D U . . .
C220 C 0.8290(3) 0.6726(2) 0.1574(2) 0.0535(19) Uani 1 1 d . U . . .
H22A H 0.865560 0.658535 0.157292 0.064 Uiso 1 1 calc R U . . .
C221 C 0.8192(3) 0.7104(2) 0.1365(2) 0.0492(18) Uani 1 1 d . U . . .
H22B H 0.849252 0.721979 0.122351 0.059 Uiso 1 1 calc R U . . .
C222 C 0.8292(3) 0.81507(19) 0.1603(2) 0.0380(15) Uani 1 1 d . U . . .
C223 C 0.8248(3) 0.7907(2) 0.1949(2) 0.0486(18) Uani 1 1 d . U . . .
H22C H 0.797910 0.767422 0.193988 0.058 Uiso 1 1 calc R U . . .
C224 C 0.8575(3) 0.7992(2) 0.2298(2) 0.0533(19) Uani 1 1 d . U . . .
H22D H 0.853617 0.781485 0.252338 0.064 Uiso 1 1 calc R U . . .
C225 C 0.8971(3) 0.8340(2) 0.23270(19) 0.0468(17) Uani 1 1 d D U . . .
C226 C 0.9029(3) 0.85727(19) 0.1995(2) 0.0392(15) Uani 1 1 d . U . . .
H22E H 0.929502 0.880757 0.200967 0.047 Uiso 1 1 calc R U . . .
C227 C 0.8712(2) 0.84825(18) 0.1630(2) 0.0368(15) Uani 1 1 d . U . . .
C228 C 0.8243(3) 0.88240(18) 0.1021(2) 0.0391(15) Uani 1 1 d . U . . .
C229 C 0.8757(2) 0.87616(19) 0.1287(2) 0.0378(15) Uani 1 1 d . U . . .
C230 C 0.9263(2) 0.89935(18) 0.12170(19) 0.0369(15) Uani 1 1 d . U . . .
C231 C 0.9223(2) 0.93435(19) 0.0949(2) 0.0371(15) Uani 1 1 d . U . . .
C232 C 0.9711(3) 0.96300(19) 0.0927(2) 0.0382(15) Uani 1 1 d . U . . .
C233 C 0.9723(3) 0.98853(19) 0.0597(2) 0.0427(16) Uani 1 1 d . U . . .
C234 C 0.9244(3) 0.99111(19) 0.0310(2) 0.0434(16) Uani 1 1 d . U . . .
H23E H 0.926971 1.007909 0.007643 0.052 Uiso 1 1 calc R U . . .
C235 C 0.8738(3) 0.9694(2) 0.0365(2) 0.0472(17) Uani 1 1 d . U . . .
H23F H 0.840537 0.973570 0.018007 0.057 Uiso 1 1 calc R U . . .
C236 C 0.8702(3) 0.94148(19) 0.0686(2) 0.0386(15) Uani 1 1 d . U . . .
C237 C 0.8196(3) 0.9162(2) 0.0748(2) 0.0434(16) Uani 1 1 d . U . . .
C238 C 1.0714(7) 1.0721(4) 0.1122(4) 0.054(4) Uani 0.5 1 d D U P U 1
H23G H 1.110879 1.069915 0.126374 0.065 Uiso 0.5 1 calc R U P U 1
H23H H 1.054204 1.099729 0.120178 0.065 Uiso 0.5 1 calc R U P U 1
C38D C 1.0912(5) 1.0525(6) 0.1089(4) 0.065(5) Uani 0.5 1 d D U P U 2
H38A H 1.115579 1.027978 0.101651 0.078 Uiso 0.5 1 calc R U P U 2
H38B H 1.114246 1.071464 0.128082 0.078 Uiso 0.5 1 calc R U P U 2
C239 C 1.0768(8) 1.0732(6) 0.0678(4) 0.041(5) Uani 0.5 1 d D U P U 1
H23I H 1.082173 1.103607 0.059730 0.049 Uiso 0.5 1 calc R U P U 1
H23J H 1.112160 1.057024 0.062347 0.049 Uiso 0.5 1 calc R U P U 1
C240 C 1.0256(8) 1.0547(3) 0.0427(5) 0.033(6) Uani 0.5 1 d D U P U 1
H24E H 0.989193 1.069378 0.048529 0.040 Uiso 0.5 1 calc R U P U 1
H24F H 1.030553 1.058309 0.014080 0.040 Uiso 0.5 1 calc R U P U 1
C39D C 1.0665(11) 1.0773(8) 0.0725(8) 0.104(14) Uani 0.5 1 d D U P U 2
H39D H 1.054826 1.106523 0.080791 0.125 Uiso 0.5 1 calc R U P U 2
H39E H 1.097269 1.080888 0.054200 0.125 Uiso 0.5 1 calc R U P U 2
C40D C 1.0148(9) 1.0556(3) 0.0505(6) 0.038(6) Uani 0.5 1 d D U P U 2
H40E H 0.978867 1.063625 0.062586 0.045 Uiso 0.5 1 calc R U P U 2
H40F H 1.010800 1.064958 0.022327 0.045 Uiso 0.5 1 calc R U P U 2
C241 C 1.1430(3) 0.9436(2) 0.3311(2) 0.056(2) Uani 1 1 d D U . . .
C242 C 1.1205(13) 0.9850(5) 0.3100(7) 0.074(11) Uani 0.5 1 d D U P I 1
H24G H 1.141853 0.990136 0.286697 0.111 Uiso 0.5 1 calc R U P I 1
H24H H 1.078899 0.981867 0.301507 0.111 Uiso 0.5 1 calc R U P I 1
H24I H 1.126302 1.009463 0.328412 0.111 Uiso 0.5 1 calc R U P I 1
C243 C 1.2085(5) 0.9475(9) 0.3436(8) 0.074(11) Uani 0.5 1 d D U P I 1
H24J H 1.222497 0.920877 0.357020 0.112 Uiso 0.5 1 calc R U P I 1
H24K H 1.229357 0.952156 0.319965 0.112 Uiso 0.5 1 calc R U P I 1
H24L H 1.215456 0.972010 0.361846 0.112 Uiso 0.5 1 calc R U P I 1
C244 C 1.1099(12) 0.9352(9) 0.3676(5) 0.079(12) Uani 0.5 1 d D U P I 1
H24M H 1.124550 0.908626 0.380921 0.119 Uiso 0.5 1 calc R U P I 1
H24N H 1.115692 0.959539 0.386134 0.119 Uiso 0.5 1 calc R U P I 1
H24O H 1.068288 0.931943 0.359229 0.119 Uiso 0.5 1 calc R U P I 1
C245 C 1.3273(3) 0.7723(3) 0.3619(3) 0.090(3) Uani 1 1 d D U . . .
C246 C 1.3076(8) 0.8131(5) 0.3816(5) 0.101(3) Uani 0.5 1 d D U P K 1
H24P H 1.269060 0.808290 0.390810 0.151 Uiso 0.5 1 calc R U P K 1
H24Q H 1.335432 0.820402 0.404336 0.151 Uiso 0.5 1 calc R U P K 1
H24R H 1.305443 0.836844 0.362314 0.151 Uiso 0.5 1 calc R U P K 1
C247 C 1.3875(5) 0.7771(7) 0.3466(6) 0.101(3) Uani 0.5 1 d D U P K 1
H24S H 1.398125 0.749914 0.334220 0.151 Uiso 0.5 1 calc R U P K 1
H24T H 1.386372 0.800387 0.326880 0.151 Uiso 0.5 1 calc R U P K 1
H24U H 1.416362 0.783944 0.368902 0.151 Uiso 0.5 1 calc R U P K 1
C248 C 1.3293(8) 0.7337(5) 0.3906(4) 0.101(3) Uani 0.5 1 d D U P K 1
H24V H 1.342243 0.707916 0.377060 0.151 Uiso 0.5 1 calc R U P K 1
H24W H 1.356610 0.739902 0.413968 0.151 Uiso 0.5 1 calc R U P K 1
H24X H 1.290404 0.728689 0.399054 0.151 Uiso 0.5 1 calc R U P K 1
C249 C 1.2165(4) 0.5462(3) 0.2633(3) 0.095(3) Uani 1 1 d D U . . .
C250 C 1.2355(9) 0.5486(6) 0.3080(3) 0.104(3) Uani 0.5 1 d D U P L 1
H25D H 1.265236 0.571069 0.312979 0.156 Uiso 0.5 1 calc R U P L 1
H25E H 1.201766 0.555649 0.322426 0.156 Uiso 0.5 1 calc R U P L 1
H25F H 1.251570 0.520660 0.317214 0.156 Uiso 0.5 1 calc R U P L 1
C251 C 1.1701(7) 0.5115(5) 0.2542(6) 0.104(3) Uani 0.5 1 d D U P L 1
H25G H 1.158846 0.510729 0.225424 0.156 Uiso 0.5 1 calc R U P L 1
H25H H 1.185724 0.483323 0.262996 0.156 Uiso 0.5 1 calc R U P L 1
H25I H 1.135921 0.518312 0.268207 0.156 Uiso 0.5 1 calc R U P L 1
C252 C 1.2713(6) 0.5379(6) 0.2418(5) 0.104(3) Uani 0.5 1 d D U P L 1
H25J H 1.299800 0.560830 0.248493 0.156 Uiso 0.5 1 calc R U P L 1
H25K H 1.288155 0.509904 0.250169 0.156 Uiso 0.5 1 calc R U P L 1
H25L H 1.260759 0.537613 0.212943 0.156 Uiso 0.5 1 calc R U P L 1
C253 C 1.0090(3) 0.5459(3) 0.1195(3) 0.083(3) Uani 1 1 d D U . . .
C254 C 1.0114(8) 0.5487(6) 0.0737(3) 0.094(3) Uani 0.5 1 d D U P M 1
H25M H 0.981568 0.568874 0.062349 0.141 Uiso 0.5 1 calc R U P M 1
H25N H 1.049907 0.558844 0.067893 0.141 Uiso 0.5 1 calc R U P M 1
H25O H 1.004137 0.519985 0.061902 0.141 Uiso 0.5 1 calc R U P M 1
C255 C 1.0551(7) 0.5146(5) 0.1377(6) 0.094(3) Uani 0.5 1 d D U P M 1
H25P H 1.093823 0.525239 0.132916 0.141 Uiso 0.5 1 calc R U P M 1
H25Q H 1.052212 0.512417 0.166426 0.141 Uiso 0.5 1 calc R U P M 1
H25R H 1.048790 0.486087 0.125432 0.141 Uiso 0.5 1 calc R U P M 1
C256 C 0.9463(5) 0.5330(6) 0.1249(6) 0.094(3) Uani 0.5 1 d D U P M 1
H25S H 0.919616 0.554730 0.112422 0.141 Uiso 0.5 1 calc R U P M 1
H25T H 0.937899 0.504838 0.112397 0.141 Uiso 0.5 1 calc R U P M 1
H25U H 0.941321 0.531168 0.153392 0.141 Uiso 0.5 1 calc R U P M 1
C257 C 0.9066(2) 0.78720(18) 0.01876(19) 0.0479(18) Uani 1 1 d D U . . .
C258 C 0.8955(14) 0.8351(4) 0.0097(7) 0.050(8) Uani 0.5 1 d D U P N 1
H25V H 0.871609 0.847405 0.029406 0.075 Uiso 0.5 1 calc R U P N 1
H25W H 0.932715 0.850531 0.010727 0.075 Uiso 0.5 1 calc R U P N 1
H25X H 0.874969 0.838139 -0.017002 0.075 Uiso 0.5 1 calc R U P N 1
C259 C 0.8477(8) 0.7639(9) 0.0174(8) 0.055(9) Uani 0.5 1 d D U P N 1
H25Y H 0.854058 0.733159 0.023204 0.082 Uiso 0.5 1 calc R U P N 1
H25Z H 0.824407 0.776569 0.037345 0.082 Uiso 0.5 1 calc R U P N 1
H26B H 0.826914 0.767192 -0.009124 0.082 Uiso 0.5 1 calc R U P N 1
C260 C 0.9439(11) 0.7675(10) -0.0119(6) 0.078(12) Uani 0.5 1 d D U P N 1
H26C H 0.950768 0.736839 -0.005746 0.116 Uiso 0.5 1 calc R U P N 1
H26D H 0.923535 0.770304 -0.038568 0.116 Uiso 0.5 1 calc R U P N 1
H26E H 0.981281 0.782696 -0.010840 0.116 Uiso 0.5 1 calc R U P N 1
C261 C 0.6729(3) 1.0251(3) 0.0144(3) 0.079(3) Uani 1 1 d D U . . .
C262 C 0.7220(6) 1.0574(4) 0.0259(5) 0.112(3) Uani 0.66 1 d D U P O 1
H26F H 0.756322 1.049643 0.012398 0.168 Uiso 0.66 1 calc R U P O 1
H26G H 0.709120 1.086529 0.017909 0.168 Uiso 0.66 1 calc R U P O 1
H26H H 0.731887 1.056553 0.054802 0.168 Uiso 0.66 1 calc R U P O 1
C263 C 0.6571(7) 1.0273(5) -0.0310(3) 0.112(3) Uani 0.66 1 d D U P O 1
H26I H 0.625690 1.006702 -0.038616 0.168 Uiso 0.66 1 calc R U P O 1
H26J H 0.644109 1.056573 -0.038418 0.168 Uiso 0.66 1 calc R U P O 1
H26K H 0.691321 1.019924 -0.044726 0.168 Uiso 0.66 1 calc R U P O 1
C264 C 0.6195(6) 1.0376(5) 0.0358(5) 0.112(3) Uani 0.66 1 d D U P O 1
H26L H 0.587814 1.017100 0.028559 0.168 Uiso 0.66 1 calc R U P O 1
H26M H 0.629611 1.036829 0.064630 0.168 Uiso 0.66 1 calc R U P O 1
H26N H 0.606844 1.066805 0.027737 0.168 Uiso 0.66 1 calc R U P O 1
C265 C 0.5520(6) 0.8146(4) -0.0974(4) 0.175(7) Uani 1 1 d D U . . .
C266 C 0.5207(12) 0.7706(6) -0.0998(7) 0.169(6) Uani 0.5 1 d D U P P 1
H26O H 0.497001 0.767740 -0.077255 0.254 Uiso 0.5 1 calc R U P P 1
H26P H 0.495494 0.768769 -0.124780 0.254 Uiso 0.5 1 calc R U P P 1
H26Q H 0.549590 0.747349 -0.098741 0.254 Uiso 0.5 1 calc R U P P 1
C267 C 0.5096(10) 0.8517(8) -0.0895(7) 0.169(6) Uani 0.5 1 d D U P P 1
H26R H 0.486441 0.843475 -0.067790 0.254 Uiso 0.5 1 calc R U P P 1
H26S H 0.531875 0.877900 -0.082087 0.254 Uiso 0.5 1 calc R U P P 1
H26T H 0.483596 0.857218 -0.113675 0.254 Uiso 0.5 1 calc R U P P 1
C268 C 0.5898(9) 0.8233(11) -0.1301(5) 0.169(6) Uani 0.5 1 d D U P P 1
H26U H 0.607869 0.851881 -0.126158 0.254 Uiso 0.5 1 calc R U P P 1
H26V H 0.620302 0.801218 -0.129769 0.254 Uiso 0.5 1 calc R U P P 1
H26W H 0.566206 0.822638 -0.155808 0.254 Uiso 0.5 1 calc R U P P 1
C269 C 0.6287(2) 0.5965(2) 0.06198(19) 0.0535(19) Uani 1 1 d D U . . .
C270 C 0.6489(12) 0.5802(8) 0.1040(4) 0.066(8) Uani 0.5 1 d D U P Q 1
H27E H 0.691461 0.582111 0.108421 0.099 Uiso 0.5 1 calc R U P Q 1
H27F H 0.631470 0.598103 0.123717 0.099 Uiso 0.5 1 calc R U P Q 1
H27G H 0.636784 0.550110 0.106744 0.099 Uiso 0.5 1 calc R U P Q 1
C271 C 0.6569(11) 0.5686(6) 0.0313(7) 0.062(9) Uani 0.5 1 d D U P Q 1
H27H H 0.644113 0.578857 0.004431 0.093 Uiso 0.5 1 calc R U P Q 1
H27I H 0.699345 0.570871 0.035983 0.093 Uiso 0.5 1 calc R U P Q 1
H27J H 0.645128 0.538427 0.034081 0.093 Uiso 0.5 1 calc R U P Q 1
C272 C 0.5622(4) 0.5940(6) 0.0540(8) 0.049(7) Uani 0.5 1 d D U P Q 1
H27K H 0.550331 0.604486 0.027034 0.073 Uiso 0.5 1 calc R U P Q 1
H27L H 0.549550 0.563941 0.056438 0.073 Uiso 0.5 1 calc R U P Q 1
H27M H 0.544236 0.611933 0.073411 0.073 Uiso 0.5 1 calc R U P Q 1
C273 C 0.7989(3) 0.6122(2) 0.2028(2) 0.062(2) Uani 1 1 d D U . . .
C274 C 0.8576(5) 0.6167(6) 0.2278(5) 0.080(2) Uani 0.5 1 d D U P R 1
H27N H 0.888063 0.623010 0.210318 0.119 Uiso 0.5 1 calc R U P R 1
H27O H 0.855399 0.640350 0.246985 0.119 Uiso 0.5 1 calc R U P R 1
H27P H 0.866785 0.589679 0.242207 0.119 Uiso 0.5 1 calc R U P R 1
C275 C 0.8044(7) 0.5760(4) 0.1724(5) 0.080(2) Uani 0.5 1 d D U P R 1
H27Q H 0.835124 0.583315 0.155354 0.119 Uiso 0.5 1 calc R U P R 1
H27R H 0.814321 0.548833 0.186415 0.119 Uiso 0.5 1 calc R U P R 1
H27S H 0.767347 0.572586 0.155934 0.119 Uiso 0.5 1 calc R U P R 1
C276 C 0.7515(6) 0.6024(6) 0.2302(5) 0.080(2) Uani 0.5 1 d D U P R 1
H27T H 0.713944 0.599491 0.214262 0.119 Uiso 0.5 1 calc R U P R 1
H27U H 0.760805 0.575371 0.244555 0.119 Uiso 0.5 1 calc R U P R 1
H27V H 0.749419 0.626042 0.249333 0.119 Uiso 0.5 1 calc R U P R 1
C277 C 0.9309(3) 0.8436(2) 0.2739(2) 0.063(2) Uani 1 1 d D U . . .
C278 C 0.9682(10) 0.8841(6) 0.2715(7) 0.070(9) Uani 0.5 1 d D U P S 1
H27W H 0.996758 0.879472 0.252133 0.106 Uiso 0.5 1 calc R U P S 1
H27X H 0.943283 0.908672 0.263100 0.106 Uiso 0.5 1 calc R U P S 1
H27Y H 0.988662 0.890052 0.297727 0.106 Uiso 0.5 1 calc R U P S 1
C279 C 0.8863(9) 0.8507(9) 0.3041(6) 0.092(12) Uani 0.5 1 d D U P S 1
H27Z H 0.862352 0.824682 0.305586 0.138 Uiso 0.5 1 calc R U P S 1
H28D H 0.906702 0.856658 0.330331 0.138 Uiso 0.5 1 calc R U P S 1
H28E H 0.861323 0.875279 0.295704 0.138 Uiso 0.5 1 calc R U P S 1
C280 C 0.9702(9) 0.8045(6) 0.2854(7) 0.072(8) Uani 0.5 1 d D U P S 1
H28F H 0.946111 0.778594 0.286871 0.108 Uiso 0.5 1 calc R U P S 1
H28G H 0.997612 0.800351 0.265234 0.108 Uiso 0.5 1 calc R U P S 1
H28H H 0.991793 0.809824 0.311335 0.108 Uiso 0.5 1 calc R U P S 1
C281 C 0.2322(4) 0.5424(3) -0.0496(2) 0.103(3) Uani 0.5 1 d D U P V 1
H28I H 0.198488 0.561071 -0.045297 0.123 Uiso 0.5 1 calc R U P V 1
H28J H 0.236109 0.520746 -0.027860 0.123 Uiso 0.5 1 calc R U P V 1
C81D C 0.2322(4) 0.5424(3) -0.0496(2) 0.103(3) Uani 0.5 1 d D U P W 2
H81B H 0.252326 0.519209 -0.033390 0.123 Uiso 0.5 1 calc R U P W 2
H81C H 0.207105 0.558368 -0.032332 0.123 Uiso 0.5 1 calc R U P W 2
C282 C 0.6268(5) 0.6968(4) -0.0397(4) 0.140(5) Uani 1 1 d D U . . .
H28K H 0.639724 0.691728 -0.011202 0.168 Uiso 1 1 calc R U . . .
H28L H 0.608241 0.725626 -0.042270 0.168 Uiso 1 1 calc R U . . .
C283 C 0.7557(8) 0.9135(3) -0.0561(4) 0.190(7) Uani 1 1 d D U . . .
H28M H 0.776641 0.909066 -0.029443 0.228 Uiso 1 1 calc R U . . .
H28N H 0.713472 0.909844 -0.053842 0.228 Uiso 1 1 calc R U . . .
O1 O 0.53445(17) 0.48170(13) 0.06234(14) 0.0424(11) Uani 1 1 d . U . . .
O1W O 0.1045(10) 0.7773(7) -0.0659(7) 0.190(9) Uani 0.5 1 d . U P . .
O2 O 0.54378(19) 0.44909(13) 0.13470(14) 0.0468(12) Uani 1 1 d . U . . .
O2W O 0.0311(9) 0.8256(7) -0.0937(6) 0.160(7) Uani 0.5 1 d . U P . .
O3 O 1.0369(2) 1.03749(14) 0.12489(16) 0.0607(14) Uani 1 1 d D U . . .
O3W O 0.8583(10) 0.6666(6) 0.4945(6) 0.159(7) Uani 0.5 1 d . U P . .
O4W O 0.9243(10) 0.6438(6) 0.5644(7) 0.178(8) Uani 0.5 1 d . U P . .
O4 O 1.02333(18) 1.00933(12) 0.05281(14) 0.0448(11) Uani 1 1 d D U . . .
Cl1 Cl 0.2945(4) 0.5738(3) -0.0471(2) 0.1287(13) Uani 0.5 1 d D U P V 1
Cl2 Cl 0.2185(3) 0.5153(3) -0.0957(2) 0.1287(13) Uani 0.5 1 d D U P V 1
Cl1A Cl 0.2843(4) 0.5780(3) -0.0663(2) 0.1287(13) Uani 0.5 1 d D U P W 2
Cl2A Cl 0.1894(3) 0.5196(3) -0.0889(2) 0.1287(13) Uani 0.5 1 d D U P W 2
Cl3 Cl 0.6864(3) 0.6943(2) -0.0682(2) 0.263(3) Uani 1 1 d D U . . .
Cl4 Cl 0.5781(2) 0.6573(2) -0.05708(19) 0.257(3) Uani 1 1 d D U . . .
Cl5 Cl 0.7694(3) 0.9660(2) -0.0733(2) 0.227(3) Uani 1 1 d D U . . .
Cl6 Cl 0.77916(19) 0.87567(16) -0.08969(15) 0.1728(17) Uani 1 1 d D U . . .


_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
C1 C6 1.421(8) . ?
C1 C2 1.431(8) . ?
C1 C7 1.467(8) . ?
C01B C100 1.537(9) . ?
C01B H01A 0.9800 . ?
C01B H01B 0.9800 . ?
C01B H01C 0.9800 . ?
C2 C3 1.382(9) . ?
C2 C13 1.499(9) . ?
C02B C100 1.504(9) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C3 C4 1.431(9) . ?
C3 C19 1.506(8) . ?
C03B C100 1.563(9) . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C4 C5 1.407(8) . ?
C4 C25 1.494(8) . ?
C5 C6 1.412(8) . ?
C5 C31 1.479(8) . ?
C6 C37 1.462(8) . ?
C7 C8 1.407(8) . ?
C7 C12 1.423(8) . ?
C8 C9 1.384(8) . ?
C8 C38 1.475(7) . ?
C9 C10 1.404(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(8) . ?
C10 C96 1.566(8) . ?
C11 C12 1.350(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.371(10) . ?
C13 C18 1.406(9) . ?
C14 C15 1.387(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(11) . ?
C15 H15A 0.9500 . ?
C15B C114 1.526(9) . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16 C17 1.355(11) . ?
C16 C100 1.575(10) . ?
C16B C114 1.540(9) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17 C18 1.398(10) . ?
C17 H17A 0.9500 . ?
C17B C114 1.524(9) . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18 H18A 0.9500 . ?
C19 C24 1.372(10) . ?
C19 C20 1.378(9) . ?
C19B C118 1.530(9) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20 C21 1.390(9) . ?
C20 H20A 0.9500 . ?
C20B C118 1.532(9) . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C21 C22 1.379(9) . ?
C21 H21A 0.9500 . ?
C21B C118 1.537(9) . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22 C23 1.388(10) . ?
C22 C114 1.562(8) . ?
C23 C24 1.390(9) . ?
C23 H23A 0.9500 . ?
C23B C122 1.530(9) . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24 H24A 0.9500 . ?
C24B C122 1.535(9) . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C25 C26 1.376(9) . ?
C25 C30 1.385(9) . ?
C25B C122 1.535(9) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26 C27 1.387(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.372(9) . ?
C27 H27A 0.9500 . ?
C27B C126 1.536(9) . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28 C29 1.389(10) . ?
C28 C118 1.565(9) . ?
C28B C126 1.536(9) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29 C30 1.386(9) . ?
C29 H29A 0.9500 . ?
C29B C126 1.529(9) . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(9) . ?
C31 C36 1.420(8) . ?
C31B C130 1.532(9) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32 C33 1.350(9) . ?
C32 H32A 0.9500 . ?
C32B C130 1.528(9) . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C33 C34 1.419(9) . ?
C33 H33A 0.9500 . ?
C33B C130 1.539(9) . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34 C35 1.358(9) . ?
C34 C122 1.565(8) . ?
C35 C36 1.385(9) . ?
C35 H35A 0.9500 . ?
C35B C134 1.525(9) . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C36 C46 1.473(9) . ?
C36B C134 1.533(9) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C37 C38 1.380(8) . ?
C37 C46 1.435(8) . ?
C37B C134 1.536(9) . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38 C39 1.448(8) . ?
C39 C44 1.405(7) . ?
C39 C40 1.405(9) . ?
C39B C138 1.538(9) . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C40 C41 1.369(9) . ?
C40 H40A 0.9500 . ?
C40B C138 1.529(9) . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C41 C42 1.419(8) . ?
C41 H41A 0.9500 . ?
C41B C138 1.517(9) . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C42 C43 1.373(9) . ?
C42 O1 1.373(7) . ?
C42D C241 1.537(9) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43 C44 1.448(8) . ?
C43 C89 1.473(8) . ?
C43B C142 1.528(9) . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C43D C241 1.535(9) . ?
C43D H43D 0.9800 . ?
C43D H43E 0.9800 . ?
C43D H43F 0.9800 . ?
C44 C45 1.430(8) . ?
C44B C142 1.539(9) . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C44D C241 1.531(9) . ?
C44D H44D 0.9800 . ?
C44D H44E 0.9800 . ?
C44D H44F 0.9800 . ?
C45 C46 1.392(8) . ?
C45 C91 1.492(7) . ?
C45B C142 1.531(8) . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C46D C245 1.545(9) . ?
C46D H46A 0.9800 . ?
C46D H46B 0.9800 . ?
C46D H46C 0.9800 . ?
C47 C48 1.419(8) . ?
C47 C52 1.434(8) . ?
C47 C53 1.463(9) . ?
C47D C245 1.526(9) . ?
C47D H47A 0.9800 . ?
C47D H47B 0.9800 . ?
C47D H47C 0.9800 . ?
C48 C49 1.382(9) . ?
C48 C59 1.504(8) . ?
C48D C245 1.507(9) . ?
C48D H48A 0.9800 . ?
C48D H48B 0.9800 . ?
C48D H48C 0.9800 . ?
C49 C50 1.405(8) . ?
C49 C65 1.499(8) . ?
C50 C51 1.414(8) . ?
C50 C71 1.494(9) . ?
C50D C249 1.519(9) . ?
C50D H50A 0.9800 . ?
C50D H50B 0.9800 . ?
C50D H50C 0.9800 . ?
C51 C52 1.433(8) . ?
C51 C77 1.498(8) . ?
C51D C249 1.544(9) . ?
C51D H51A 0.9800 . ?
C51D H51B 0.9800 . ?
C51D H51C 0.9800 . ?
C52 C83 1.444(8) . ?
C52D C249 1.534(9) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53 C58 1.398(9) . ?
C53 C54 1.417(8) . ?
C54 C55 1.399(9) . ?
C54 C84 1.465(8) . ?
C54D C253 1.520(9) . ?
C54D H54A 0.9800 . ?
C54D H54B 0.9800 . ?
C54D H54C 0.9800 . ?
C55 C56 1.364(9) . ?
C55 H55A 0.9500 . ?
C55D C253 1.545(9) . ?
C55D H55B 0.9800 . ?
C55D H55C 0.9800 . ?
C55D H55D 0.9800 . ?
C56 C57 1.389(9) . ?
C56 C126 1.553(8) . ?
C56D C253 1.531(9) . ?
C56D H56A 0.9800 . ?
C56D H56B 0.9800 . ?
C56D H56C 0.9800 . ?
C57 C58 1.376(9) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C58D C257 1.532(9) . ?
C58D H58B 0.9800 . ?
C58D H58C 0.9800 . ?
C58D H58D 0.9800 . ?
C59 C64 1.375(10) . ?
C59 C60 1.377(9) . ?
C59D C257 1.533(9) . ?
C59D H59A 0.9800 . ?
C59D H59B 0.9800 . ?
C59D H59C 0.9800 . ?
C60 C61 1.407(9) . ?
C60 H60A 0.9500 . ?
C60D C257 1.531(9) . ?
C60D H60B 0.9800 . ?
C60D H60C 0.9800 . ?
C60D H60D 0.9800 . ?
C61 C62 1.343(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.405(10) . ?
C62 C130 1.579(9) . ?
C62D C261 1.523(9) . ?
C62D H62A 0.9800 . ?
C62D H62B 0.9800 . ?
C62D H62C 0.9800 . ?
C63 C64 1.379(9) . ?
C63 H63A 0.9500 . ?
C63D C261 1.525(9) . ?
C63D H63B 0.9800 . ?
C63D H63C 0.9800 . ?
C63D H63D 0.9800 . ?
C64 H64A 0.9500 . ?
C64D C261 1.541(9) . ?
C64D H64B 0.9800 . ?
C64D H64C 0.9800 . ?
C64D H64D 0.9800 . ?
C65 C70 1.381(10) . ?
C65 C66 1.381(10) . ?
C66 C67 1.388(9) . ?
C66 H66A 0.9500 . ?
C66D C265 1.543(9) . ?
C66D H66B 0.9800 . ?
C66D H66C 0.9800 . ?
C66D H66D 0.9800 . ?
C67 C68 1.348(10) . ?
C67 H67A 0.9500 . ?
C67D C265 1.500(9) . ?
C67D H67B 0.9800 . ?
C67D H67C 0.9800 . ?
C67D H67D 0.9800 . ?
C68 C69 1.401(11) . ?
C68 C134 1.576(9) . ?
C68D C265 1.535(9) . ?
C68D H68A 0.9800 . ?
C68D H68B 0.9800 . ?
C68D H68C 0.9800 . ?
C69 C70 1.390(10) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C70D C269 1.537(9) . ?
C70D H70B 0.9800 . ?
C70D H70C 0.9800 . ?
C70D H70D 0.9800 . ?
C71 C72 1.385(10) . ?
C71 C76 1.398(9) . ?
C71D C269 1.529(9) . ?
C71D H71A 0.9800 . ?
C71D H71B 0.9800 . ?
C71D H71C 0.9800 . ?
C72 C73 1.383(10) . ?
C72 H72A 0.9500 . ?
C72D C269 1.537(9) . ?
C72D H72B 0.9800 . ?
C72D H72C 0.9800 . ?
C72D H72D 0.9800 . ?
C73 C74 1.370(11) . ?
C73 H73A 0.9500 . ?
C74 C75 1.373(11) . ?
C74 C138 1.604(11) . ?
C74D C273 1.537(9) . ?
C74D H74A 0.9800 . ?
C74D H74B 0.9800 . ?
C74D H74C 0.9800 . ?
C75 C76 1.375(10) . ?
C75 H75A 0.9500 . ?
C75D C273 1.537(9) . ?
C75D H75B 0.9800 . ?
C75D H75C 0.9800 . ?
C75D H75D 0.9800 . ?
C76 H76A 0.9500 . ?
C76D C273 1.521(8) . ?
C76D H76B 0.9800 . ?
C76D H76C 0.9800 . ?
C76D H76D 0.9800 . ?
C77 C82 1.405(8) . ?
C77 C78 1.418(9) . ?
C78 C79 1.363(9) . ?
C78 H78A 0.9500 . ?
C78D C277 1.530(9) . ?
C78D H78B 0.9800 . ?
C78D H78C 0.9800 . ?
C78D H78D 0.9800 . ?
C79 C80 1.409(9) . ?
C79 H79A 0.9500 . ?
C79D C277 1.528(9) . ?
C79D H79B 0.9800 . ?
C79D H79C 0.9800 . ?
C79D H79D 0.9800 . ?
C80 C81 1.359(8) . ?
C80 C142 1.563(8) . ?
C80D C277 1.537(9) . ?
C80D H80A 0.9800 . ?
C80D H80B 0.9800 . ?
C80D H80C 0.9800 . ?
C81 C82 1.427(8) . ?
C81 H81A 0.9500 . ?
C82 C92 1.460(8) . ?
C83 C84 1.409(8) . ?
C83 C92 1.450(8) . ?
C84 C85 1.408(8) . ?
C85 C86 1.419(8) . ?
C85 C90 1.431(8) . ?
C86 C87 1.353(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.402(8) . ?
C87 H87A 0.9500 . ?
C88 O2 1.362(7) . ?
C88 C89 1.388(8) . ?
C89 C90 1.424(8) . ?
C90 C91 1.419(8) . ?
C91 C92 1.398(8) . ?
C93 O1 1.428(7) . ?
C93 C94 1.503(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.526(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 O2 1.420(9) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C99 1.522(9) . ?
C96 C97 1.523(8) . ?
C96 C97A 1.524(9) . ?
C96 C98A 1.526(9) . ?
C96 C99A 1.541(9) . ?
C96 C98 1.542(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 C103 1.485(9) . ?
C100 C102 1.546(9) . ?
C100 C101 1.558(9) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C114 C116 1.524(9) . ?
C114 C115 1.532(9) . ?
C114 C117 1.540(9) . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C118 C119 1.525(9) . ?
C118 C121 1.530(9) . ?
C118 C120 1.543(9) . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C122 C124 1.532(9) . ?
C122 C123 1.532(9) . ?
C122 C125 1.536(9) . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C126 C129 1.526(9) . ?
C126 C127 1.530(9) . ?
C126 C128 1.546(9) . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 H12S 0.9800 . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C128 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C129 H12Y 0.9800 . ?
C130 C133 1.530(9) . ?
C130 C131 1.531(9) . ?
C130 C132 1.540(9) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C137 1.525(9) . ?
C134 C135 1.533(9) . ?
C134 C136 1.536(9) . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 C139 1.514(9) . ?
C138 C141 1.523(9) . ?
C138 C140 1.546(9) . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C142 C143 1.526(9) . ?
C142 C145 1.535(9) . ?
C142 C144 1.537(9) . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C144 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C145 H14P 0.9800 . ?
C146 C147 1.404(8) . ?
C146 C151 1.436(8) . ?
C146 C152 1.464(8) . ?
C147 C148 1.390(8) . ?
C147 C158 1.504(8) . ?
C148 C149 1.415(8) . ?
C148 C164 1.502(8) . ?
C149 C150 1.409(8) . ?
C149 C170 1.522(8) . ?
C150 C151 1.432(8) . ?
C150 C176 1.487(8) . ?
C151 C182 1.442(8) . ?
C152 C153 1.410(8) . ?
C152 C157 1.410(9) . ?
C153 C154 1.409(9) . ?
C153 C191 1.446(9) . ?
C154 C155 1.344(9) . ?
C154 H15E 0.9500 . ?
C155 C156 1.398(9) . ?
C155 C241 1.563(8) . ?
C156 C157 1.352(9) . ?
C156 H15F 0.9500 . ?
C157 H15G 0.9500 . ?
C158 C159 1.380(10) . ?
C158 C163 1.387(10) . ?
C159 C160 1.383(9) . ?
C159 H15H 0.9500 . ?
C160 C161 1.342(11) . ?
C160 H16D 0.9500 . ?
C161 C162 1.402(12) . ?
C161 C245 1.596(10) . ?
C162 C163 1.416(10) . ?
C162 H16E 0.9500 . ?
C163 H16F 0.9500 . ?
C164 C165 1.368(10) . ?
C164 C169 1.386(10) . ?
C165 C166 1.399(10) . ?
C165 H16G 0.9500 . ?
C166 C167 1.372(12) . ?
C166 H16H 0.9500 . ?
C167 C168 1.387(12) . ?
C167 C249 1.598(10) . ?
C168 C169 1.380(10) . ?
C168 H16I 0.9500 . ?
C169 H16J 0.9500 . ?
C170 C171 1.359(9) . ?
C170 C175 1.381(9) . ?
C171 C172 1.400(9) . ?
C171 H17E 0.9500 . ?
C172 C173 1.388(10) . ?
C172 H17F 0.9500 . ?
C173 C174 1.378(10) . ?
C173 C253 1.578(9) . ?
C174 C175 1.383(9) . ?
C174 H17G 0.9500 . ?
C175 H17H 0.9500 . ?
C176 C177 1.408(9) . ?
C176 C181 1.412(8) . ?
C177 C178 1.356(9) . ?
C177 H17I 0.9500 . ?
C178 C179 1.392(9) . ?
C178 H17J 0.9500 . ?
C179 C180 1.357(8) . ?
C179 C257 1.561(8) . ?
C180 C181 1.410(8) . ?
C180 H18B 0.9500 . ?
C181 C183 1.466(8) . ?
C182 C191 1.417(8) . ?
C182 C183 1.435(8) . ?
C183 C184 1.402(8) . ?
C184 C185 1.435(8) . ?
C184 C230 1.476(8) . ?
C185 C186 1.423(8) . ?
C185 C190 1.426(8) . ?
C186 C187 1.397(8) . ?
C186 C232 1.479(8) . ?
C187 O3 1.367(7) . ?
C187 C188 1.400(9) . ?
C188 C189 1.342(9) . ?
C188 H18C 0.9500 . ?
C189 C190 1.428(8) . ?
C189 H18D 0.9500 . ?
C190 C191 1.417(8) . ?
C192 C197 1.427(8) . ?
C192 C193 1.433(9) . ?
C192 C198 1.454(9) . ?
C193 C194 1.382(10) . ?
C193 C204 1.489(10) . ?
C194 C195 1.408(9) . ?
C194 C210 1.507(9) . ?
C195 C196 1.407(8) . ?
C195 C216 1.484(9) . ?
C196 C197 1.401(9) . ?
C196 C222 1.488(8) . ?
C197 C228 1.476(8) . ?
C198 C203 1.405(9) . ?
C198 C199 1.420(9) . ?
C199 C200 1.386(9) . ?
C199 C237 1.476(8) . ?
C200 C201 1.382(9) . ?
C200 H20E 0.9500 . ?
C201 C202 1.382(11) . ?
C201 C261 1.571(9) . ?
C202 C203 1.379(11) . ?
C202 H20F 0.9500 . ?
C203 H20G 0.9500 . ?
C204 C209 1.365(12) . ?
C204 C205 1.392(11) . ?
C205 C206 1.357(12) . ?
C205 H20H 0.9500 . ?
C206 C207 1.392(15) . ?
C206 H20I 0.9500 . ?
C207 C208 1.457(15) . ?
C207 C265 1.684(16) . ?
C208 C209 1.397(13) . ?
C208 H20J 0.9500 . ?
C209 H20K 0.9500 . ?
C210 C215 1.381(10) . ?
C210 C211 1.387(10) . ?
C211 C212 1.386(9) . ?
C211 H21E 0.9500 . ?
C212 C213 1.381(9) . ?
C212 H21F 0.9500 . ?
C213 C214 1.374(9) . ?
C213 C269 1.570(8) . ?
C214 C215 1.387(10) . ?
C214 H21G 0.9500 . ?
C215 H21H 0.9500 . ?
C216 C221 1.386(9) . ?
C216 C217 1.393(9) . ?
C217 C218 1.392(9) . ?
C217 H21I 0.9500 . ?
C218 C219 1.388(9) . ?
C218 H21J 0.9500 . ?
C219 C220 1.393(10) . ?
C219 C273 1.560(9) . ?
C220 C221 1.371(10) . ?
C220 H22A 0.9500 . ?
C221 H22B 0.9500 . ?
C222 C223 1.399(9) . ?
C222 C227 1.409(8) . ?
C223 C224 1.362(10) . ?
C223 H22C 0.9500 . ?
C224 C225 1.409(9) . ?
C224 H22D 0.9500 . ?
C225 C226 1.348(9) . ?
C225 C277 1.555(9) . ?
C226 C227 1.400(8) . ?
C226 H22E 0.9500 . ?
C227 C229 1.453(9) . ?
C228 C237 1.394(9) . ?
C228 C229 1.430(8) . ?
C229 C230 1.410(9) . ?
C230 C231 1.408(8) . ?
C231 C232 1.439(8) . ?
C231 C236 1.442(8) . ?
C232 C233 1.369(9) . ?
C233 O4 1.381(8) . ?
C233 C234 1.399(9) . ?
C234 C235 1.375(9) . ?
C234 H23E 0.9500 . ?
C235 C236 1.395(9) . ?
C235 H23F 0.9500 . ?
C236 C237 1.436(9) . ?
C238 O3 1.423(8) . ?
C238 C239 1.515(10) . ?
C238 H23G 0.9900 . ?
C238 H23H 0.9900 . ?
C38D O3 1.484(9) . ?
C38D C39D 1.513(10) . ?
C38D H38A 0.9900 . ?
C38D H38B 0.9900 . ?
C239 C240 1.502(9) . ?
C239 H23I 0.9900 . ?
C239 H23J 0.9900 . ?
C240 O4 1.446(9) . ?
C240 H24E 0.9900 . ?
C240 H24F 0.9900 . ?
C39D C40D 1.501(10) . ?
C39D H39D 0.9900 . ?
C39D H39E 0.9900 . ?
C40D O4 1.446(9) . ?
C40D H40E 0.9900 . ?
C40D H40F 0.9900 . ?
C241 C242 1.532(9) . ?
C241 C244 1.534(9) . ?
C241 C243 1.535(9) . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C243 H24J 0.9800 . ?
C243 H24K 0.9800 . ?
C243 H24L 0.9800 . ?
C244 H24M 0.9800 . ?
C244 H24N 0.9800 . ?
C244 H24O 0.9800 . ?
C245 C246 1.514(9) . ?
C245 C247 1.532(9) . ?
C245 C248 1.535(9) . ?
C246 H24P 0.9800 . ?
C246 H24Q 0.9800 . ?
C246 H24R 0.9800 . ?
C247 H24S 0.9800 . ?
C247 H24T 0.9800 . ?
C247 H24U 0.9800 . ?
C248 H24V 0.9800 . ?
C248 H24W 0.9800 . ?
C248 H24X 0.9800 . ?
C249 C251 1.527(9) . ?
C249 C250 1.531(9) . ?
C249 C252 1.537(9) . ?
C250 H25D 0.9800 . ?
C250 H25E 0.9800 . ?
C250 H25F 0.9800 . ?
C251 H25G 0.9800 . ?
C251 H25H 0.9800 . ?
C251 H25I 0.9800 . ?
C252 H25J 0.9800 . ?
C252 H25K 0.9800 . ?
C252 H25L 0.9800 . ?
C253 C255 1.523(9) . ?
C253 C256 1.527(9) . ?
C253 C254 1.554(9) . ?
C254 H25M 0.9800 . ?
C254 H25N 0.9800 . ?
C254 H25O 0.9800 . ?
C255 H25P 0.9800 . ?
C255 H25Q 0.9800 . ?
C255 H25R 0.9800 . ?
C256 H25S 0.9800 . ?
C256 H25T 0.9800 . ?
C256 H25U 0.9800 . ?
C257 C258 1.532(9) . ?
C257 C260 1.532(9) . ?
C257 C259 1.536(9) . ?
C258 H25V 0.9800 . ?
C258 H25W 0.9800 . ?
C258 H25X 0.9800 . ?
C259 H25Y 0.9800 . ?
C259 H25Z 0.9800 . ?
C259 H26B 0.9800 . ?
C260 H26C 0.9800 . ?
C260 H26D 0.9800 . ?
C260 H26E 0.9800 . ?
C261 C262 1.531(8) . ?
C261 C264 1.536(8) . ?
C261 C263 1.540(8) . ?
C262 H26F 0.9800 . ?
C262 H26G 0.9800 . ?
C262 H26H 0.9800 . ?
C263 H26I 0.9800 . ?
C263 H26J 0.9800 . ?
C263 H26K 0.9800 . ?
C264 H26L 0.9800 . ?
C264 H26M 0.9800 . ?
C264 H26N 0.9800 . ?
C265 C268 1.495(9) . ?
C265 C266 1.538(9) . ?
C265 C267 1.547(9) . ?
C266 H26O 0.9800 . ?
C266 H26P 0.9800 . ?
C266 H26Q 0.9800 . ?
C267 H26R 0.9800 . ?
C267 H26S 0.9800 . ?
C267 H26T 0.9800 . ?
C268 H26U 0.9800 . ?
C268 H26V 0.9800 . ?
C268 H26W 0.9800 . ?
C269 C270 1.535(9) . ?
C269 C272 1.535(9) . ?
C269 C271 1.535(9) . ?
C270 H27E 0.9800 . ?
C270 H27F 0.9800 . ?
C270 H27G 0.9800 . ?
C271 H27H 0.9800 . ?
C271 H27I 0.9800 . ?
C271 H27J 0.9800 . ?
C272 H27K 0.9800 . ?
C272 H27L 0.9800 . ?
C272 H27M 0.9800 . ?
C273 C276 1.525(9) . ?
C273 C274 1.533(8) . ?
C273 C275 1.533(9) . ?
C274 H27N 0.9800 . ?
C274 H27O 0.9800 . ?
C274 H27P 0.9800 . ?
C275 H27Q 0.9800 . ?
C275 H27R 0.9800 . ?
C275 H27S 0.9800 . ?
C276 H27T 0.9800 . ?
C276 H27U 0.9800 . ?
C276 H27V 0.9800 . ?
C277 C278 1.528(9) . ?
C277 C279 1.531(9) . ?
C277 C280 1.537(9) . ?
C278 H27W 0.9800 . ?
C278 H27X 0.9800 . ?
C278 H27Y 0.9800 . ?
C279 H27Z 0.9800 . ?
C279 H28D 0.9800 . ?
C279 H28E 0.9800 . ?
C280 H28F 0.9800 . ?
C280 H28G 0.9800 . ?
C280 H28H 0.9800 . ?
C281 Cl1 1.730(8) . ?
C281 Cl2 1.769(8) . ?
C281 H28I 0.9900 . ?
C281 H28J 0.9900 . ?
C81D Cl2A 1.728(8) . ?
C81D Cl1A 1.762(8) . ?
C81D H81B 0.9900 . ?
C81D H81C 0.9900 . ?
C282 Cl4 1.724(8) . ?
C282 Cl3 1.753(8) . ?
C282 H28K 0.9900 . ?
C282 H28L 0.9900 . ?
C283 Cl6 1.751(9) . ?
C283 Cl5 1.762(9) . ?
C283 H28M 0.9900 . ?
C283 H28N 0.9900 . ?

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
C6 C1 C2 118.1(5) . . ?
C6 C1 C7 117.1(5) . . ?
C2 C1 C7 124.8(5) . . ?
C100 C01B H01A 109.5 . . ?
C100 C01B H01B 109.5 . . ?
H01A C01B H01B 109.5 . . ?
C100 C01B H01C 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 C13 120.1(5) . . ?
C1 C2 C13 119.3(5) . . ?
C100 C02B H02A 109.5 . . ?
C100 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C100 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 C19 121.6(6) . . ?
C4 C3 C19 117.1(5) . . ?
C100 C03B H03A 109.5 . . ?
C100 C03B H03B 109.5 . . ?
H03A C03B H03B 109.5 . . ?
C100 C03B H03C 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 C25 123.0(5) . . ?
C3 C4 C25 117.1(5) . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C31 123.3(5) . . ?
C6 C5 C31 117.6(5) . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 C37 120.4(5) . . ?
C1 C6 C37 117.9(5) . . ?
C8 C7 C12 115.9(5) . . ?
C8 C7 C1 120.6(5) . . ?
C12 C7 C1 123.2(5) . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 C38 121.1(5) . . ?
C7 C8 C38 117.4(5) . . ?
C8 C9 C10 122.5(5) . . ?
C8 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C11 C10 C9 116.0(5) . . ?
C11 C10 C96 120.5(5) . . ?
C9 C10 C96 123.5(5) . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C7 122.3(6) . . ?
C11 C12 H12A 118.9 . . ?
C7 C12 H12A 118.9 . . ?
C14 C13 C18 117.9(6) . . ?
C14 C13 C2 120.2(6) . . ?
C18 C13 C2 121.9(7) . . ?
C13 C14 C15 122.2(7) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C114 C15B H15B 109.5 . . ?
C114 C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C114 C15B H15D 109.5 . . ?
H15B C15B H15D 109.5 . . ?
H15C C15B H15D 109.5 . . ?
C17 C16 C15 117.7(7) . . ?
C17 C16 C100 121.8(7) . . ?
C15 C16 C100 120.5(7) . . ?
C114 C16B H16A 109.5 . . ?
C114 C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C114 C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C16 C17 C18 123.2(7) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C114 C17B H17B 109.5 . . ?
C114 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C114 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C17 C18 C13 118.8(8) . . ?
C17 C18 H18A 120.6 . . ?
C13 C18 H18A 120.6 . . ?
C24 C19 C20 117.5(6) . . ?
C24 C19 C3 119.7(6) . . ?
C20 C19 C3 122.4(6) . . ?
C118 C19B H19A 109.5 . . ?
C118 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C118 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C19 C20 C21 120.9(7) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C118 C20B H20B 109.5 . . ?
C118 C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C118 C20B H20D 109.5 . . ?
H20B C20B H20D 109.5 . . ?
H20C C20B H20D 109.5 . . ?
C22 C21 C20 121.8(6) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C118 C21B H21B 109.5 . . ?
C118 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C118 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C21 C22 C23 116.9(6) . . ?
C21 C22 C114 123.4(6) . . ?
C23 C22 C114 119.6(6) . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C122 C23B H23B 109.5 . . ?
C122 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C122 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C19 C24 C23 121.7(7) . . ?
C19 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C122 C24B H24B 109.5 . . ?
C122 C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C122 C24B H24D 109.5 . . ?
H24B C24B H24D 109.5 . . ?
H24C C24B H24D 109.5 . . ?
C26 C25 C30 117.9(6) . . ?
C26 C25 C4 121.7(6) . . ?
C30 C25 C4 120.4(6) . . ?
C122 C25B H25A 109.5 . . ?
C122 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C122 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C25 C26 C27 121.5(6) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C126 C27B H27B 109.5 . . ?
C126 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C126 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 C118 122.2(6) . . ?
C29 C28 C118 119.1(6) . . ?
C126 C28B H28A 109.5 . . ?
C126 C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
C126 C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C30 C29 C28 120.4(6) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C126 C29B H29B 109.5 . . ?
C126 C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C126 C29B H29D 109.5 . . ?
H29B C29B H29D 109.5 . . ?
H29C C29B H29D 109.5 . . ?
C25 C30 C29 121.0(6) . . ?
C25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C32 C31 C36 115.6(6) . . ?
C32 C31 C5 124.9(6) . . ?
C36 C31 C5 119.0(6) . . ?
C130 C31B H31A 109.5 . . ?
C130 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C130 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C33 C32 C31 123.8(6) . . ?
C33 C32 H32A 118.1 . . ?
C31 C32 H32A 118.1 . . ?
C130 C32B H32B 109.5 . . ?
C130 C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C130 C32B H32D 109.5 . . ?
H32B C32B H32D 109.5 . . ?
H32C C32B H32D 109.5 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C130 C33B H33B 109.5 . . ?
C130 C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C130 C33B H33D 109.5 . . ?
H33B C33B H33D 109.5 . . ?
H33C C33B H33D 109.5 . . ?
C35 C34 C33 116.7(6) . . ?
C35 C34 C122 124.3(6) . . ?
C33 C34 C122 119.0(5) . . ?
C34 C35 C36 123.6(6) . . ?
C34 C35 H35A 118.2 . . ?
C36 C35 H35A 118.2 . . ?
C134 C35B H35B 109.5 . . ?
C134 C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C134 C35B H35D 109.5 . . ?
H35B C35B H35D 109.5 . . ?
H35C C35B H35D 109.5 . . ?
C35 C36 C31 119.7(6) . . ?
C35 C36 C46 120.8(5) . . ?
C31 C36 C46 118.9(5) . . ?
C134 C36B H36A 109.5 . . ?
C134 C36B H36B 109.5 . . ?
H36A C36B H36B 109.5 . . ?
C134 C36B H36C 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C38 C37 C46 120.4(5) . . ?
C38 C37 C6 120.7(5) . . ?
C46 C37 C6 118.1(5) . . ?
C134 C37B H37A 109.5 . . ?
C134 C37B H37B 109.5 . . ?
H37A C37B H37B 109.5 . . ?
C134 C37B H37C 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 C8 117.8(5) . . ?
C39 C38 C8 122.3(5) . . ?
C44 C39 C40 118.1(6) . . ?
C44 C39 C38 118.1(5) . . ?
C40 C39 C38 123.3(5) . . ?
C138 C39B H39A 109.5 . . ?
C138 C39B H39B 109.5 . . ?
H39A C39B H39B 109.5 . . ?
C138 C39B H39C 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C138 C40B H40B 109.5 . . ?
C138 C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C138 C40B H40D 109.5 . . ?
H40B C40B H40D 109.5 . . ?
H40C C40B H40D 109.5 . . ?
C40 C41 C42 119.6(6) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C138 C41B H41B 109.5 . . ?
C138 C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C138 C41B H41D 109.5 . . ?
H41B C41B H41D 109.5 . . ?
H41C C41B H41D 109.5 . . ?
C43 C42 O1 118.0(5) . . ?
C43 C42 C41 121.0(6) . . ?
O1 C42 C41 120.3(6) . . ?
C241 C42D H42A 109.5 . . ?
C241 C42D H42B 109.5 . . ?
H42A C42D H42B 109.5 . . ?
C241 C42D H42C 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
C42 C43 C44 117.4(5) . . ?
C42 C43 C89 126.1(5) . . ?
C44 C43 C89 116.5(5) . . ?
C142 C43B H43A 109.5 . . ?
C142 C43B H43B 109.5 . . ?
H43A C43B H43B 109.5 . . ?
C142 C43B H43C 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C241 C43D H43D 109.5 . . ?
C241 C43D H43E 109.5 . . ?
H43D C43D H43E 109.5 . . ?
C241 C43D H43F 109.5 . . ?
H43D C43D H43F 109.5 . . ?
H43E C43D H43F 109.5 . . ?
C39 C44 C45 121.3(5) . . ?
C39 C44 C43 119.6(5) . . ?
C45 C44 C43 119.1(5) . . ?
C142 C44B H44A 109.5 . . ?
C142 C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
C142 C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C241 C44D H44D 109.5 . . ?
C241 C44D H44E 109.5 . . ?
H44D C44D H44E 109.5 . . ?
C241 C44D H44F 109.5 . . ?
H44D C44D H44F 109.5 . . ?
H44E C44D H44F 109.5 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 C91 123.8(5) . . ?
C44 C45 C91 117.1(5) . . ?
C142 C45B H45A 109.5 . . ?
C142 C45B H45B 109.5 . . ?
H45A C45B H45B 109.5 . . ?
C142 C45B H45C 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C45 C46 C37 119.7(6) . . ?
C45 C46 C36 123.1(5) . . ?
C37 C46 C36 117.1(5) . . ?
C245 C46D H46A 109.5 . . ?
C245 C46D H46B 109.5 . . ?
H46A C46D H46B 109.5 . . ?
C245 C46D H46C 109.5 . . ?
H46A C46D H46C 109.5 . . ?
H46B C46D H46C 109.5 . . ?
C48 C47 C52 118.3(5) . . ?
C48 C47 C53 123.0(5) . . ?
C52 C47 C53 118.6(5) . . ?
C245 C47D H47A 109.5 . . ?
C245 C47D H47B 109.5 . . ?
H47A C47D H47B 109.5 . . ?
C245 C47D H47C 109.5 . . ?
H47A C47D H47C 109.5 . . ?
H47B C47D H47C 109.5 . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 C59 117.8(5) . . ?
C47 C48 C59 122.1(5) . . ?
C245 C48D H48A 109.5 . . ?
C245 C48D H48B 109.5 . . ?
H48A C48D H48B 109.5 . . ?
C245 C48D H48C 109.5 . . ?
H48A C48D H48C 109.5 . . ?
H48B C48D H48C 109.5 . . ?
C48 C49 C50 122.3(5) . . ?
C48 C49 C65 118.8(5) . . ?
C50 C49 C65 118.8(5) . . ?
C49 C50 C51 119.4(6) . . ?
C49 C50 C71 113.8(5) . . ?
C51 C50 C71 126.7(5) . . ?
C249 C50D H50A 109.5 . . ?
C249 C50D H50B 109.5 . . ?
H50A C50D H50B 109.5 . . ?
C249 C50D H50C 109.5 . . ?
H50A C50D H50C 109.5 . . ?
H50B C50D H50C 109.5 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 C77 123.5(5) . . ?
C52 C51 C77 117.4(5) . . ?
C249 C51D H51A 109.5 . . ?
C249 C51D H51B 109.5 . . ?
H51A C51D H51B 109.5 . . ?
C249 C51D H51C 109.5 . . ?
H51A C51D H51C 109.5 . . ?
H51B C51D H51C 109.5 . . ?
C51 C52 C47 120.5(5) . . ?
C51 C52 C83 121.0(5) . . ?
C47 C52 C83 118.4(5) . . ?
C249 C52D H52A 109.5 . . ?
C249 C52D H52B 109.5 . . ?
H52A C52D H52B 109.5 . . ?
C249 C52D H52C 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
C58 C53 C54 115.4(6) . . ?
C58 C53 C47 124.2(6) . . ?
C54 C53 C47 120.2(6) . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 C84 120.6(5) . . ?
C53 C54 C84 118.9(6) . . ?
C253 C54D H54A 109.5 . . ?
C253 C54D H54B 109.5 . . ?
H54A C54D H54B 109.5 . . ?
C253 C54D H54C 109.5 . . ?
H54A C54D H54C 109.5 . . ?
H54B C54D H54C 109.5 . . ?
C56 C55 C54 123.2(6) . . ?
C56 C55 H55A 118.4 . . ?
C54 C55 H55A 118.4 . . ?
C253 C55D H55B 109.5 . . ?
C253 C55D H55C 109.5 . . ?
H55B C55D H55C 109.5 . . ?
C253 C55D H55D 109.5 . . ?
H55B C55D H55D 109.5 . . ?
H55C C55D H55D 109.5 . . ?
C55 C56 C57 116.7(6) . . ?
C55 C56 C126 122.9(5) . . ?
C57 C56 C126 120.3(5) . . ?
C253 C56D H56A 109.5 . . ?
C253 C56D H56B 109.5 . . ?
H56A C56D H56B 109.5 . . ?
C253 C56D H56C 109.5 . . ?
H56A C56D H56C 109.5 . . ?
H56B C56D H56C 109.5 . . ?
C58 C57 C56 121.5(6) . . ?
C58 C57 H57A 119.3 . . ?
C56 C57 H57A 119.3 . . ?
C57 C58 C53 122.9(6) . . ?
C57 C58 H58A 118.6 . . ?
C53 C58 H58A 118.6 . . ?
C257 C58D H58B 109.5 . . ?
C257 C58D H58C 109.5 . . ?
H58B C58D H58C 109.5 . . ?
C257 C58D H58D 109.5 . . ?
H58B C58D H58D 109.5 . . ?
H58C C58D H58D 109.5 . . ?
C64 C59 C60 118.1(6) . . ?
C64 C59 C48 120.5(6) . . ?
C60 C59 C48 121.4(6) . . ?
C257 C59D H59A 109.5 . . ?
C257 C59D H59B 109.5 . . ?
H59A C59D H59B 109.5 . . ?
C257 C59D H59C 109.5 . . ?
H59A C59D H59C 109.5 . . ?
H59B C59D H59C 109.5 . . ?
C59 C60 C61 120.0(7) . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C257 C60D H60B 109.5 . . ?
C257 C60D H60C 109.5 . . ?
H60B C60D H60C 109.5 . . ?
C257 C60D H60D 109.5 . . ?
H60B C60D H60D 109.5 . . ?
H60C C60D H60D 109.5 . . ?
C62 C61 C60 121.9(7) . . ?
C62 C61 H61A 119.0 . . ?
C60 C61 H61A 119.0 . . ?
C61 C62 C63 118.1(6) . . ?
C61 C62 C130 124.9(6) . . ?
C63 C62 C130 117.0(6) . . ?
C261 C62D H62A 109.5 . . ?
C261 C62D H62B 109.5 . . ?
H62A C62D H62B 109.5 . . ?
C261 C62D H62C 109.5 . . ?
H62A C62D H62C 109.5 . . ?
H62B C62D H62C 109.5 . . ?
C64 C63 C62 120.1(7) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C261 C63D H63B 109.5 . . ?
C261 C63D H63C 109.5 . . ?
H63B C63D H63C 109.5 . . ?
C261 C63D H63D 109.5 . . ?
H63B C63D H63D 109.5 . . ?
H63C C63D H63D 109.5 . . ?
C59 C64 C63 121.7(7) . . ?
C59 C64 H64A 119.2 . . ?
C63 C64 H64A 119.2 . . ?
C261 C64D H64B 109.5 . . ?
C261 C64D H64C 109.5 . . ?
H64B C64D H64C 109.5 . . ?
C261 C64D H64D 109.5 . . ?
H64B C64D H64D 109.5 . . ?
H64C C64D H64D 109.5 . . ?
C70 C65 C66 116.9(6) . . ?
C70 C65 C49 123.4(6) . . ?
C66 C65 C49 119.7(6) . . ?
C65 C66 C67 122.3(7) . . ?
C65 C66 H66A 118.8 . . ?
C67 C66 H66A 118.8 . . ?
C265 C66D H66B 109.5 . . ?
C265 C66D H66C 109.5 . . ?
H66B C66D H66C 109.5 . . ?
C265 C66D H66D 109.5 . . ?
H66B C66D H66D 109.5 . . ?
H66C C66D H66D 109.5 . . ?
C68 C67 C66 120.5(7) . . ?
C68 C67 H67A 119.7 . . ?
C66 C67 H67A 119.7 . . ?
C265 C67D H67B 109.5 . . ?
C265 C67D H67C 109.5 . . ?
H67B C67D H67C 109.5 . . ?
C265 C67D H67D 109.5 . . ?
H67B C67D H67D 109.5 . . ?
H67C C67D H67D 109.5 . . ?
C67 C68 C69 118.7(6) . . ?
C67 C68 C134 123.2(6) . . ?
C69 C68 C134 118.2(6) . . ?
C265 C68D H68A 109.5 . . ?
C265 C68D H68B 109.5 . . ?
H68A C68D H68B 109.5 . . ?
C265 C68D H68C 109.5 . . ?
H68A C68D H68C 109.5 . . ?
H68B C68D H68C 109.5 . . ?
C70 C69 C68 120.3(7) . . ?
C70 C69 H69A 119.8 . . ?
C68 C69 H69A 119.8 . . ?
C65 C70 C69 121.2(7) . . ?
C65 C70 H70A 119.4 . . ?
C69 C70 H70A 119.4 . . ?
C269 C70D H70B 109.5 . . ?
C269 C70D H70C 109.5 . . ?
H70B C70D H70C 109.5 . . ?
C269 C70D H70D 109.5 . . ?
H70B C70D H70D 109.5 . . ?
H70C C70D H70D 109.5 . . ?
C72 C71 C76 117.8(6) . . ?
C72 C71 C50 120.4(6) . . ?
C76 C71 C50 121.5(6) . . ?
C269 C71D H71A 109.5 . . ?
C269 C71D H71B 109.5 . . ?
H71A C71D H71B 109.5 . . ?
C269 C71D H71C 109.5 . . ?
H71A C71D H71C 109.5 . . ?
H71B C71D H71C 109.5 . . ?
C73 C72 C71 120.5(7) . . ?
C73 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C269 C72D H72B 109.5 . . ?
C269 C72D H72C 109.5 . . ?
H72B C72D H72C 109.5 . . ?
C269 C72D H72D 109.5 . . ?
H72B C72D H72D 109.5 . . ?
H72C C72D H72D 109.5 . . ?
C74 C73 C72 121.2(8) . . ?
C74 C73 H73A 119.4 . . ?
C72 C73 H73A 119.4 . . ?
C73 C74 C75 118.7(7) . . ?
C73 C74 C138 118.8(7) . . ?
C75 C74 C138 122.5(7) . . ?
C273 C74D H74A 109.5 . . ?
C273 C74D H74B 109.5 . . ?
H74A C74D H74B 109.5 . . ?
C273 C74D H74C 109.5 . . ?
H74A C74D H74C 109.5 . . ?
H74B C74D H74C 109.5 . . ?
C74 C75 C76 121.0(8) . . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
C273 C75D H75B 109.5 . . ?
C273 C75D H75C 109.5 . . ?
H75B C75D H75C 109.5 . . ?
C273 C75D H75D 109.5 . . ?
H75B C75D H75D 109.5 . . ?
H75C C75D H75D 109.5 . . ?
C75 C76 C71 120.7(7) . . ?
C75 C76 H76A 119.7 . . ?
C71 C76 H76A 119.7 . . ?
C273 C76D H76B 109.5 . . ?
C273 C76D H76C 109.5 . . ?
H76B C76D H76C 109.5 . . ?
C273 C76D H76D 109.5 . . ?
H76B C76D H76D 109.5 . . ?
H76C C76D H76D 109.5 . . ?
C82 C77 C78 116.2(5) . . ?
C82 C77 C51 120.8(5) . . ?
C78 C77 C51 122.9(5) . . ?
C79 C78 C77 123.5(6) . . ?
C79 C78 H78A 118.3 . . ?
C77 C78 H78A 118.3 . . ?
C277 C78D H78B 109.5 . . ?
C277 C78D H78C 109.5 . . ?
H78B C78D H78C 109.5 . . ?
C277 C78D H78D 109.5 . . ?
H78B C78D H78D 109.5 . . ?
H78C C78D H78D 109.5 . . ?
C78 C79 C80 120.1(6) . . ?
C78 C79 H79A 119.9 . . ?
C80 C79 H79A 119.9 . . ?
C277 C79D H79B 109.5 . . ?
C277 C79D H79C 109.5 . . ?
H79B C79D H79C 109.5 . . ?
C277 C79D H79D 109.5 . . ?
H79B C79D H79D 109.5 . . ?
H79C C79D H79D 109.5 . . ?
C81 C80 C79 117.8(5) . . ?
C81 C80 C142 122.4(5) . . ?
C79 C80 C142 119.7(5) . . ?
C277 C80D H80A 109.5 . . ?
C277 C80D H80B 109.5 . . ?
H80A C80D H80B 109.5 . . ?
C277 C80D H80C 109.5 . . ?
H80A C80D H80C 109.5 . . ?
H80B C80D H80C 109.5 . . ?
C80 C81 C82 123.1(5) . . ?
C80 C81 H81A 118.5 . . ?
C82 C81 H81A 118.5 . . ?
C77 C82 C81 118.9(5) . . ?
C77 C82 C92 121.3(5) . . ?
C81 C82 C92 118.8(5) . . ?
C84 C83 C52 121.2(5) . . ?
C84 C83 C92 118.0(5) . . ?
C52 C83 C92 120.8(5) . . ?
C85 C84 C83 119.8(5) . . ?
C85 C84 C54 122.1(5) . . ?
C83 C84 C54 117.9(5) . . ?
C84 C85 C86 125.6(5) . . ?
C84 C85 C90 118.2(5) . . ?
C86 C85 C90 116.1(5) . . ?
C87 C86 C85 122.0(5) . . ?
C87 C86 H86A 119.0 . . ?
C85 C86 H86A 119.0 . . ?
C86 C87 C88 121.4(5) . . ?
C86 C87 H87A 119.3 . . ?
C88 C87 H87A 119.3 . . ?
O2 C88 C89 119.7(5) . . ?
O2 C88 C87 120.2(5) . . ?
C89 C88 C87 119.9(5) . . ?
C88 C89 C90 118.2(5) . . ?
C88 C89 C43 123.1(5) . . ?
C90 C89 C43 118.7(5) . . ?
C91 C90 C89 119.4(5) . . ?
C91 C90 C85 118.9(5) . . ?
C89 C90 C85 121.6(5) . . ?
C92 C91 C90 117.9(5) . . ?
C92 C91 C45 126.5(5) . . ?
C90 C91 C45 115.5(5) . . ?
C91 C92 C83 118.4(5) . . ?
C91 C92 C82 123.8(5) . . ?
C83 C92 C82 117.7(5) . . ?
O1 C93 C94 113.9(6) . . ?
O1 C93 H93A 108.8 . . ?
C94 C93 H93A 108.8 . . ?
O1 C93 H93B 108.8 . . ?
C94 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C93 C94 C95 110.2(6) . . ?
C93 C94 H94A 109.6 . . ?
C95 C94 H94A 109.6 . . ?
C93 C94 H94B 109.6 . . ?
C95 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
O2 C95 C94 106.0(6) . . ?
O2 C95 H95A 110.5 . . ?
C94 C95 H95A 110.5 . . ?
O2 C95 H95B 110.5 . . ?
C94 C95 H95B 110.5 . . ?
H95A C95 H95B 108.7 . . ?
C99 C96 C97 110.0(10) . . ?
C97A C96 C98A 109.9(10) . . ?
C97A C96 C99A 109.2(10) . . ?
C98A C96 C99A 109.8(10) . . ?
C99 C96 C98 108.7(10) . . ?
C97 C96 C98 109.9(9) . . ?
C99 C96 C10 109.5(8) . . ?
C97 C96 C10 111.3(8) . . ?
C97A C96 C10 110.7(9) . . ?
C98A C96 C10 109.7(10) . . ?
C99A C96 C10 107.4(9) . . ?
C98 C96 C10 107.2(8) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C97A H97D 109.5 . . ?
C96 C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C96 C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C98A H98D 109.5 . . ?
C96 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C96 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C99A H99D 109.5 . . ?
C96 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C96 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C02B C100 C01B 113.7(10) . . ?
C103 C100 C102 114.2(10) . . ?
C103 C100 C101 110.8(11) . . ?
C102 C100 C101 103.2(9) . . ?
C02B C100 C03B 111.4(10) . . ?
C01B C100 C03B 104.7(10) . . ?
C103 C100 C16 115.3(8) . . ?
C02B C100 C16 112.3(9) . . ?
C01B C100 C16 110.8(8) . . ?
C102 C100 C16 108.1(8) . . ?
C101 C100 C16 104.1(8) . . ?
C03B C100 C16 103.2(8) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C17B C114 C15B 109.5(10) . . ?
C116 C114 C115 110.3(10) . . ?
C116 C114 C117 111.6(11) . . ?
C115 C114 C117 106.7(10) . . ?
C17B C114 C16B 109.5(10) . . ?
C15B C114 C16B 110.7(9) . . ?
C17B C114 C22 108.3(8) . . ?
C116 C114 C22 110.6(10) . . ?
C15B C114 C22 111.2(9) . . ?
C115 C114 C22 110.4(9) . . ?
C117 C114 C22 107.1(9) . . ?
C16B C114 C22 107.7(8) . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C115 H11D 109.5 . . ?
H11B C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C114 C116 H11G 109.5 . . ?
H11E C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C114 C117 H11H 109.5 . . ?
C114 C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C114 C117 H11J 109.5 . . ?
H11H C117 H11J 109.5 . . ?
H11I C117 H11J 109.5 . . ?
C119 C118 C121 111.2(11) . . ?
C19B C118 C20B 112.3(11) . . ?
C19B C118 C21B 107.8(11) . . ?
C20B C118 C21B 109.9(11) . . ?
C119 C118 C120 107.4(10) . . ?
C121 C118 C120 111.0(10) . . ?
C119 C118 C28 110.3(8) . . ?
C19B C118 C28 110.5(10) . . ?
C121 C118 C28 108.9(9) . . ?
C20B C118 C28 108.1(10) . . ?
C21B C118 C28 108.2(10) . . ?
C120 C118 C28 108.0(9) . . ?
C118 C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C119 H11M 109.5 . . ?
H11K C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C118 C121 H12G 109.5 . . ?
H12E C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C124 C122 C123 109.5(11) . . ?
C23B C122 C24B 109.3(11) . . ?
C23B C122 C25B 110.1(11) . . ?
C24B C122 C25B 109.8(11) . . ?
C124 C122 C125 110.2(11) . . ?
C123 C122 C125 110.0(11) . . ?
C23B C122 C34 109.2(10) . . ?
C124 C122 C34 110.8(10) . . ?
C123 C122 C34 108.8(10) . . ?
C24B C122 C34 110.0(10) . . ?
C25B C122 C34 108.3(10) . . ?
C125 C122 C34 107.5(8) . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C123 H12J 109.5 . . ?
H12H C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C122 C124 H12M 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
C122 C125 H12N 109.5 . . ?
C122 C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C122 C125 H12P 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C129 C126 C127 109.5(10) . . ?
C29B C126 C28B 111.4(11) . . ?
C29B C126 C27B 108.9(10) . . ?
C28B C126 C27B 108.4(10) . . ?
C129 C126 C128 110.3(10) . . ?
C127 C126 C128 108.8(10) . . ?
C129 C126 C56 109.6(8) . . ?
C29B C126 C56 108.4(10) . . ?
C127 C126 C56 111.6(9) . . ?
C28B C126 C56 109.4(10) . . ?
C27B C126 C56 110.4(10) . . ?
C128 C126 C56 107.1(9) . . ?
C126 C127 H12Q 109.5 . . ?
C126 C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C126 C127 H12S 109.5 . . ?
H12Q C127 H12S 109.5 . . ?
H12R C127 H12S 109.5 . . ?
C126 C128 H12T 109.5 . . ?
C126 C128 H12U 109.5 . . ?
H12T C128 H12U 109.5 . . ?
C126 C128 H12V 109.5 . . ?
H12T C128 H12V 109.5 . . ?
H12U C128 H12V 109.5 . . ?
C126 C129 H12W 109.5 . . ?
C126 C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
C126 C129 H12Y 109.5 . . ?
H12W C129 H12Y 109.5 . . ?
H12X C129 H12Y 109.5 . . ?
C133 C130 C131 110.3(11) . . ?
C32B C130 C31B 111.7(11) . . ?
C32B C130 C33B 110.0(11) . . ?
C31B C130 C33B 108.1(10) . . ?
C133 C130 C132 109.1(11) . . ?
C131 C130 C132 111.5(11) . . ?
C32B C130 C62 108.9(10) . . ?
C133 C130 C62 109.8(9) . . ?
C131 C130 C62 108.5(9) . . ?
C31B C130 C62 110.0(9) . . ?
C33B C130 C62 108.2(10) . . ?
C132 C130 C62 107.6(9) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C137 C134 C135 111.0(10) . . ?
C35B C134 C36B 111.9(11) . . ?
C35B C134 C37B 109.8(10) . . ?
C36B C134 C37B 108.2(10) . . ?
C137 C134 C136 110.8(10) . . ?
C135 C134 C136 108.3(10) . . ?
C137 C134 C68 108.4(9) . . ?
C35B C134 C68 110.8(9) . . ?
C135 C134 C68 109.8(9) . . ?
C36B C134 C68 108.7(9) . . ?
C37B C134 C68 107.3(9) . . ?
C136 C134 C68 108.5(9) . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C134 C137 H13P 109.5 . . ?
C134 C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
C134 C137 H13R 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
C139 C138 C141 115.4(12) . . ?
C41B C138 C40B 111.3(11) . . ?
C41B C138 C39B 109.1(11) . . ?
C40B C138 C39B 111.8(11) . . ?
C139 C138 C140 109.1(11) . . ?
C141 C138 C140 108.6(11) . . ?
C139 C138 C74 109.1(10) . . ?
C41B C138 C74 110.4(9) . . ?
C141 C138 C74 107.6(11) . . ?
C40B C138 C74 108.1(10) . . ?
C39B C138 C74 106.1(10) . . ?
C140 C138 C74 106.7(9) . . ?
C138 C139 H13S 109.5 . . ?
C138 C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C138 C139 H13U 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
C138 C140 H14B 109.5 . . ?
C138 C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C138 C140 H14D 109.5 . . ?
H14B C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C138 C141 H14E 109.5 . . ?
C138 C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C138 C141 H14G 109.5 . . ?
H14E C141 H14G 109.5 . . ?
H14F C141 H14G 109.5 . . ?
C43B C142 C45B 110.5(11) . . ?
C143 C142 C145 110.3(11) . . ?
C143 C142 C144 110.8(11) . . ?
C145 C142 C144 108.7(10) . . ?
C43B C142 C44B 110.5(11) . . ?
C45B C142 C44B 108.6(10) . . ?
C143 C142 C80 109.0(9) . . ?
C43B C142 C80 108.6(10) . . ?
C45B C142 C80 111.6(9) . . ?
C145 C142 C80 110.8(9) . . ?
C144 C142 C80 107.2(9) . . ?
C44B C142 C80 106.8(9) . . ?
C142 C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C142 C143 H14J 109.5 . . ?
H14H C143 H14J 109.5 . . ?
H14I C143 H14J 109.5 . . ?
C142 C144 H14K 109.5 . . ?
C142 C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
C142 C144 H14M 109.5 . . ?
H14K C144 H14M 109.5 . . ?
H14L C144 H14M 109.5 . . ?
C142 C145 H14N 109.5 . . ?
C142 C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C142 C145 H14P 109.5 . . ?
H14N C145 H14P 109.5 . . ?
H14O C145 H14P 109.5 . . ?
C147 C146 C151 119.4(5) . . ?
C147 C146 C152 122.3(5) . . ?
C151 C146 C152 118.3(5) . . ?
C148 C147 C146 119.8(5) . . ?
C148 C147 C158 120.3(5) . . ?
C146 C147 C158 119.9(5) . . ?
C147 C148 C149 120.8(5) . . ?
C147 C148 C164 120.2(5) . . ?
C149 C148 C164 119.0(5) . . ?
C150 C149 C148 120.8(5) . . ?
C150 C149 C170 126.1(5) . . ?
C148 C149 C170 113.0(5) . . ?
C149 C150 C151 118.2(5) . . ?
C149 C150 C176 124.4(5) . . ?
C151 C150 C176 117.4(5) . . ?
C150 C151 C146 119.9(5) . . ?
C150 C151 C182 121.4(5) . . ?
C146 C151 C182 118.7(5) . . ?
C153 C152 C157 116.4(6) . . ?
C153 C152 C146 119.7(6) . . ?
C157 C152 C146 123.2(6) . . ?
C154 C153 C152 118.9(6) . . ?
C154 C153 C191 121.3(5) . . ?
C152 C153 C191 119.3(5) . . ?
C155 C154 C153 123.5(6) . . ?
C155 C154 H15E 118.2 . . ?
C153 C154 H15E 118.2 . . ?
C154 C155 C156 117.2(6) . . ?
C154 C155 C241 122.9(5) . . ?
C156 C155 C241 119.9(5) . . ?
C157 C156 C155 121.4(6) . . ?
C157 C156 H15F 119.3 . . ?
C155 C156 H15F 119.3 . . ?
C156 C157 C152 122.3(6) . . ?
C156 C157 H15G 118.9 . . ?
C152 C157 H15G 118.9 . . ?
C159 C158 C163 117.4(6) . . ?
C159 C158 C147 119.0(6) . . ?
C163 C158 C147 123.3(6) . . ?
C158 C159 C160 121.7(8) . . ?
C158 C159 H15H 119.2 . . ?
C160 C159 H15H 119.2 . . ?
C161 C160 C159 121.6(8) . . ?
C161 C160 H16D 119.2 . . ?
C159 C160 H16D 119.2 . . ?
C160 C161 C162 118.7(7) . . ?
C160 C161 C245 120.5(7) . . ?
C162 C161 C245 120.7(7) . . ?
C161 C162 C163 119.5(8) . . ?
C161 C162 H16E 120.2 . . ?
C163 C162 H16E 120.2 . . ?
C158 C163 C162 120.4(8) . . ?
C158 C163 H16F 119.8 . . ?
C162 C163 H16F 119.8 . . ?
C165 C164 C169 117.5(6) . . ?
C165 C164 C148 119.6(6) . . ?
C169 C164 C148 122.9(7) . . ?
C164 C165 C166 122.0(8) . . ?
C164 C165 H16G 119.0 . . ?
C166 C165 H16G 119.0 . . ?
C167 C166 C165 119.7(8) . . ?
C167 C166 H16H 120.2 . . ?
C165 C166 H16H 120.2 . . ?
C166 C167 C168 119.1(7) . . ?
C166 C167 C249 120.8(7) . . ?
C168 C167 C249 120.0(7) . . ?
C169 C168 C167 120.1(8) . . ?
C169 C168 H16I 119.9 . . ?
C167 C168 H16I 119.9 . . ?
C168 C169 C164 121.6(8) . . ?
C168 C169 H16J 119.2 . . ?
C164 C169 H16J 119.2 . . ?
C171 C170 C175 119.2(6) . . ?
C171 C170 C149 119.9(6) . . ?
C175 C170 C149 120.8(6) . . ?
C170 C171 C172 121.0(6) . . ?
C170 C171 H17E 119.5 . . ?
C172 C171 H17E 119.5 . . ?
C173 C172 C171 120.1(7) . . ?
C173 C172 H17F 119.9 . . ?
C171 C172 H17F 119.9 . . ?
C174 C173 C172 118.0(6) . . ?
C174 C173 C253 123.9(6) . . ?
C172 C173 C253 118.1(6) . . ?
C173 C174 C175 121.6(7) . . ?
C173 C174 H17G 119.2 . . ?
C175 C174 H17G 119.2 . . ?
C170 C175 C174 120.1(7) . . ?
C170 C175 H17H 119.9 . . ?
C174 C175 H17H 119.9 . . ?
C177 C176 C181 115.6(6) . . ?
C177 C176 C150 123.5(6) . . ?
C181 C176 C150 120.7(5) . . ?
C178 C177 C176 124.2(6) . . ?
C178 C177 H17I 117.9 . . ?
C176 C177 H17I 117.9 . . ?
C177 C178 C179 120.3(6) . . ?
C177 C178 H17J 119.8 . . ?
C179 C178 H17J 119.8 . . ?
C180 C179 C178 117.1(6) . . ?
C180 C179 C257 124.0(5) . . ?
C178 C179 C257 118.8(5) . . ?
C179 C180 C181 124.2(6) . . ?
C179 C180 H18B 117.9 . . ?
C181 C180 H18B 117.9 . . ?
C180 C181 C176 118.5(6) . . ?
C180 C181 C183 119.7(5) . . ?
C176 C181 C183 121.1(5) . . ?
C191 C182 C183 119.2(5) . . ?
C191 C182 C151 120.0(5) . . ?
C183 C182 C151 120.8(5) . . ?
C184 C183 C182 118.3(5) . . ?
C184 C183 C181 123.8(5) . . ?
C182 C183 C181 117.7(5) . . ?
C183 C184 C185 117.8(5) . . ?
C183 C184 C230 126.2(5) . . ?
C185 C184 C230 116.0(5) . . ?
C186 C185 C190 121.8(5) . . ?
C186 C185 C184 119.5(5) . . ?
C190 C185 C184 118.7(5) . . ?
C187 C186 C185 117.7(6) . . ?
C187 C186 C232 124.6(6) . . ?
C185 C186 C232 117.7(5) . . ?
O3 C187 C186 118.9(6) . . ?
O3 C187 C188 120.5(5) . . ?
C186 C187 C188 120.5(6) . . ?
C189 C188 C187 121.0(6) . . ?
C189 C188 H18C 119.5 . . ?
C187 C188 H18C 119.5 . . ?
C188 C189 C190 122.4(6) . . ?
C188 C189 H18D 118.8 . . ?
C190 C189 H18D 118.8 . . ?
C191 C190 C185 118.7(5) . . ?
C191 C190 C189 125.4(5) . . ?
C185 C190 C189 116.0(6) . . ?
C190 C191 C182 118.5(6) . . ?
C190 C191 C153 122.6(5) . . ?
C182 C191 C153 118.7(5) . . ?
C197 C192 C193 117.8(6) . . ?
C197 C192 C198 117.4(6) . . ?
C193 C192 C198 124.8(6) . . ?
C194 C193 C192 119.6(6) . . ?
C194 C193 C204 119.6(6) . . ?
C192 C193 C204 120.3(7) . . ?
C193 C194 C195 121.9(6) . . ?
C193 C194 C210 121.8(6) . . ?
C195 C194 C210 116.3(6) . . ?
C196 C195 C194 119.3(6) . . ?
C196 C195 C216 122.4(6) . . ?
C194 C195 C216 118.1(6) . . ?
C197 C196 C195 119.5(6) . . ?
C197 C196 C222 117.2(5) . . ?
C195 C196 C222 123.2(6) . . ?
C196 C197 C192 121.0(6) . . ?
C196 C197 C228 119.9(5) . . ?
C192 C197 C228 118.6(6) . . ?
C203 C198 C199 116.3(6) . . ?
C203 C198 C192 123.2(6) . . ?
C199 C198 C192 120.3(6) . . ?
C200 C199 C198 120.1(6) . . ?
C200 C199 C237 121.4(6) . . ?
C198 C199 C237 118.0(6) . . ?
C201 C200 C199 122.5(7) . . ?
C201 C200 H20E 118.7 . . ?
C199 C200 H20E 118.7 . . ?
C200 C201 C202 117.2(6) . . ?
C200 C201 C261 121.0(6) . . ?
C202 C201 C261 121.8(6) . . ?
C203 C202 C201 121.8(7) . . ?
C203 C202 H20F 119.1 . . ?
C201 C202 H20F 119.1 . . ?
C202 C203 C198 121.6(7) . . ?
C202 C203 H20G 119.2 . . ?
C198 C203 H20G 119.2 . . ?
C209 C204 C205 117.2(8) . . ?
C209 C204 C193 118.8(7) . . ?
C205 C204 C193 123.9(8) . . ?
C206 C205 C204 122.8(9) . . ?
C206 C205 H20H 118.6 . . ?
C204 C205 H20H 118.6 . . ?
C205 C206 C207 121.4(10) . . ?
C205 C206 H20I 119.3 . . ?
C207 C206 H20I 119.3 . . ?
C206 C207 C208 116.5(9) . . ?
C206 C207 C265 123.6(9) . . ?
C208 C207 C265 119.5(10) . . ?
C209 C208 C207 118.5(11) . . ?
C209 C208 H20J 120.8 . . ?
C207 C208 H20J 120.8 . . ?
C204 C209 C208 122.7(9) . . ?
C204 C209 H20K 118.6 . . ?
C208 C209 H20K 118.6 . . ?
C215 C210 C211 117.2(6) . . ?
C215 C210 C194 121.0(6) . . ?
C211 C210 C194 121.3(7) . . ?
C212 C211 C210 121.3(7) . . ?
C212 C211 H21E 119.3 . . ?
C210 C211 H21E 119.3 . . ?
C213 C212 C211 120.7(6) . . ?
C213 C212 H21F 119.6 . . ?
C211 C212 H21F 119.6 . . ?
C214 C213 C212 118.3(6) . . ?
C214 C213 C269 122.4(6) . . ?
C212 C213 C269 118.9(6) . . ?
C213 C214 C215 120.8(7) . . ?
C213 C214 H21G 119.6 . . ?
C215 C214 H21G 119.6 . . ?
C210 C215 C214 121.5(7) . . ?
C210 C215 H21H 119.2 . . ?
C214 C215 H21H 119.2 . . ?
C221 C216 C217 117.5(6) . . ?
C221 C216 C195 121.8(6) . . ?
C217 C216 C195 120.7(6) . . ?
C218 C217 C216 121.1(6) . . ?
C218 C217 H21I 119.4 . . ?
C216 C217 H21I 119.4 . . ?
C219 C218 C217 120.4(6) . . ?
C219 C218 H21J 119.8 . . ?
C217 C218 H21J 119.8 . . ?
C218 C219 C220 118.2(6) . . ?
C218 C219 C273 122.0(6) . . ?
C220 C219 C273 119.8(5) . . ?
C221 C220 C219 120.8(6) . . ?
C221 C220 H22A 119.6 . . ?
C219 C220 H22A 119.6 . . ?
C220 C221 C216 121.8(7) . . ?
C220 C221 H22B 119.1 . . ?
C216 C221 H22B 119.1 . . ?
C223 C222 C227 116.3(6) . . ?
C223 C222 C196 123.9(6) . . ?
C227 C222 C196 119.5(6) . . ?
C224 C223 C222 122.5(6) . . ?
C224 C223 H22C 118.7 . . ?
C222 C223 H22C 118.7 . . ?
C223 C224 C225 120.7(7) . . ?
C223 C224 H22D 119.6 . . ?
C225 C224 H22D 119.6 . . ?
C226 C225 C224 117.6(6) . . ?
C226 C225 C277 124.0(6) . . ?
C224 C225 C277 118.4(6) . . ?
C225 C226 C227 122.7(6) . . ?
C225 C226 H22E 118.7 . . ?
C227 C226 H22E 118.7 . . ?
C226 C227 C222 120.0(6) . . ?
C226 C227 C229 120.7(5) . . ?
C222 C227 C229 118.9(5) . . ?
C237 C228 C229 121.7(6) . . ?
C237 C228 C197 119.6(5) . . ?
C229 C228 C197 117.9(5) . . ?
C230 C229 C228 118.4(6) . . ?
C230 C229 C227 124.0(5) . . ?
C228 C229 C227 117.4(5) . . ?
C231 C230 C229 119.6(5) . . ?
C231 C230 C184 117.2(5) . . ?
C229 C230 C184 123.2(5) . . ?
C230 C231 C232 120.1(5) . . ?
C230 C231 C236 120.9(5) . . ?
C232 C231 C236 119.0(6) . . ?
C233 C232 C231 118.2(5) . . ?
C233 C232 C186 125.3(6) . . ?
C231 C232 C186 116.6(6) . . ?
C232 C233 O4 119.2(5) . . ?
C232 C233 C234 121.4(6) . . ?
O4 C233 C234 119.2(6) . . ?
C235 C234 C233 120.3(6) . . ?
C235 C234 H23E 119.9 . . ?
C233 C234 H23E 119.9 . . ?
C234 C235 C236 121.3(6) . . ?
C234 C235 H23F 119.3 . . ?
C236 C235 H23F 119.3 . . ?
C235 C236 C237 123.9(5) . . ?
C235 C236 C231 117.8(6) . . ?
C237 C236 C231 118.0(6) . . ?
C228 C237 C236 119.4(5) . . ?
C228 C237 C199 118.0(6) . . ?
C236 C237 C199 122.5(6) . . ?
O3 C238 C239 114.5(10) . . ?
O3 C238 H23G 108.6 . . ?
C239 C238 H23G 108.6 . . ?
O3 C238 H23H 108.6 . . ?
C239 C238 H23H 108.6 . . ?
H23G C238 H23H 107.6 . . ?
O3 C38D C39D 100.8(13) . . ?
O3 C38D H38A 111.6 . . ?
C39D C38D H38A 111.6 . . ?
O3 C38D H38B 111.6 . . ?
C39D C38D H38B 111.6 . . ?
H38A C38D H38B 109.4 . . ?
C240 C239 C238 114.5(12) . . ?
C240 C239 H23I 108.6 . . ?
C238 C239 H23I 108.6 . . ?
C240 C239 H23J 108.6 . . ?
C238 C239 H23J 108.6 . . ?
H23I C239 H23J 107.6 . . ?
O4 C240 C239 106.4(11) . . ?
O4 C240 H24E 110.5 . . ?
C239 C240 H24E 110.5 . . ?
O4 C240 H24F 110.5 . . ?
C239 C240 H24F 110.5 . . ?
H24E C240 H24F 108.6 . . ?
C40D C39D C38D 113.2(13) . . ?
C40D C39D H39D 108.9 . . ?
C38D C39D H39D 108.9 . . ?
C40D C39D H39E 108.9 . . ?
C38D C39D H39E 108.9 . . ?
H39D C39D H39E 107.8 . . ?
O4 C40D C39D 108.7(15) . . ?
O4 C40D H40E 110.0 . . ?
C39D C40D H40E 110.0 . . ?
O4 C40D H40F 110.0 . . ?
C39D C40D H40F 110.0 . . ?
H40E C40D H40F 108.3 . . ?
C242 C241 C244 110.0(11) . . ?
C242 C241 C243 110.1(11) . . ?
C244 C241 C243 110.1(11) . . ?
C44D C241 C43D 110.8(11) . . ?
C44D C241 C42D 109.2(11) . . ?
C43D C241 C42D 110.5(11) . . ?
C44D C241 C155 108.7(9) . . ?
C242 C241 C155 110.8(10) . . ?
C244 C241 C155 107.9(10) . . ?
C243 C241 C155 108.0(10) . . ?
C43D C241 C155 107.1(9) . . ?
C42D C241 C155 110.5(9) . . ?
C241 C242 H24G 109.5 . . ?
C241 C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C241 C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C241 C243 H24J 109.5 . . ?
C241 C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?
C241 C243 H24L 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C241 C244 H24M 109.5 . . ?
C241 C244 H24N 109.5 . . ?
H24M C244 H24N 109.5 . . ?
C241 C244 H24O 109.5 . . ?
H24M C244 H24O 109.5 . . ?
H24N C244 H24O 109.5 . . ?
C48D C245 C47D 110.0(10) . . ?
C246 C245 C247 112.8(10) . . ?
C246 C245 C248 111.4(10) . . ?
C247 C245 C248 108.2(10) . . ?
C48D C245 C46D 109.7(10) . . ?
C47D C245 C46D 111.1(10) . . ?
C48D C245 C161 112.1(9) . . ?
C246 C245 C161 109.7(8) . . ?
C47D C245 C161 108.4(9) . . ?
C247 C245 C161 108.4(9) . . ?
C248 C245 C161 106.0(8) . . ?
C46D C245 C161 105.5(8) . . ?
C245 C246 H24P 109.5 . . ?
C245 C246 H24Q 109.5 . . ?
H24P C246 H24Q 109.5 . . ?
C245 C246 H24R 109.5 . . ?
H24P C246 H24R 109.5 . . ?
H24Q C246 H24R 109.5 . . ?
C245 C247 H24S 109.5 . . ?
C245 C247 H24T 109.5 . . ?
H24S C247 H24T 109.5 . . ?
C245 C247 H24U 109.5 . . ?
H24S C247 H24U 109.5 . . ?
H24T C247 H24U 109.5 . . ?
C245 C248 H24V 109.5 . . ?
C245 C248 H24W 109.5 . . ?
H24V C248 H24W 109.5 . . ?
C245 C248 H24X 109.5 . . ?
H24V C248 H24X 109.5 . . ?
H24W C248 H24X 109.5 . . ?
C251 C249 C250 111.3(10) . . ?
C50D C249 C52D 111.2(9) . . ?
C251 C249 C252 112.3(10) . . ?
C250 C249 C252 107.6(9) . . ?
C50D C249 C51D 112.3(10) . . ?
C52D C249 C51D 107.3(10) . . ?
C50D C249 C167 108.9(9) . . ?
C251 C249 C167 108.3(9) . . ?
C250 C249 C167 107.4(8) . . ?
C52D C249 C167 110.4(9) . . ?
C252 C249 C167 109.9(9) . . ?
C51D C249 C167 106.7(8) . . ?
C249 C250 H25D 109.5 . . ?
C249 C250 H25E 109.5 . . ?
H25D C250 H25E 109.5 . . ?
C249 C250 H25F 109.5 . . ?
H25D C250 H25F 109.5 . . ?
H25E C250 H25F 109.5 . . ?
C249 C251 H25G 109.5 . . ?
C249 C251 H25H 109.5 . . ?
H25G C251 H25H 109.5 . . ?
C249 C251 H25I 109.5 . . ?
H25G C251 H25I 109.5 . . ?
H25H C251 H25I 109.5 . . ?
C249 C252 H25J 109.5 . . ?
C249 C252 H25K 109.5 . . ?
H25J C252 H25K 109.5 . . ?
C249 C252 H25L 109.5 . . ?
H25J C252 H25L 109.5 . . ?
H25K C252 H25L 109.5 . . ?
C255 C253 C256 114.7(10) . . ?
C54D C253 C56D 113.6(9) . . ?
C54D C253 C55D 108.9(10) . . ?
C56D C253 C55D 107.7(10) . . ?
C255 C253 C254 110.3(10) . . ?
C256 C253 C254 104.8(9) . . ?
C54D C253 C173 109.3(9) . . ?
C255 C253 C173 108.8(9) . . ?
C256 C253 C173 110.7(8) . . ?
C56D C253 C173 109.4(8) . . ?
C55D C253 C173 107.8(8) . . ?
C254 C253 C173 107.4(9) . . ?
C253 C254 H25M 109.5 . . ?
C253 C254 H25N 109.5 . . ?
H25M C254 H25N 109.5 . . ?
C253 C254 H25O 109.5 . . ?
H25M C254 H25O 109.5 . . ?
H25N C254 H25O 109.5 . . ?
C253 C255 H25P 109.5 . . ?
C253 C255 H25Q 109.5 . . ?
H25P C255 H25Q 109.5 . . ?
C253 C255 H25R 109.5 . . ?
H25P C255 H25R 109.5 . . ?
H25Q C255 H25R 109.5 . . ?
C253 C256 H25S 109.5 . . ?
C253 C256 H25T 109.5 . . ?
H25S C256 H25T 109.5 . . ?
C253 C256 H25U 109.5 . . ?
H25S C256 H25U 109.5 . . ?
H25T C256 H25U 109.5 . . ?
C258 C257 C260 110.2(11) . . ?
C60D C257 C58D 110.2(11) . . ?
C60D C257 C59D 110.6(11) . . ?
C58D C257 C59D 108.7(10) . . ?
C258 C257 C259 108.5(11) . . ?
C260 C257 C259 110.2(11) . . ?
C60D C257 C179 108.2(8) . . ?
C258 C257 C179 111.6(9) . . ?
C260 C257 C179 108.5(10) . . ?
C58D C257 C179 110.1(10) . . ?
C59D C257 C179 109.1(10) . . ?
C259 C257 C179 107.9(10) . . ?
C257 C258 H25V 109.5 . . ?
C257 C258 H25W 109.5 . . ?
H25V C258 H25W 109.5 . . ?
C257 C258 H25X 109.5 . . ?
H25V C258 H25X 109.5 . . ?
H25W C258 H25X 109.5 . . ?
C257 C259 H25Y 109.5 . . ?
C257 C259 H25Z 109.5 . . ?
H25Y C259 H25Z 109.5 . . ?
C257 C259 H26B 109.5 . . ?
H25Y C259 H26B 109.5 . . ?
H25Z C259 H26B 109.5 . . ?
C257 C260 H26C 109.5 . . ?
C257 C260 H26D 109.5 . . ?
H26C C260 H26D 109.5 . . ?
C257 C260 H26E 109.5 . . ?
H26C C260 H26E 109.5 . . ?
H26D C260 H26E 109.5 . . ?
C62D C261 C63D 112.5(11) . . ?
C262 C261 C264 108.9(9) . . ?
C262 C261 C263 108.9(9) . . ?
C264 C261 C263 109.2(8) . . ?
C62D C261 C64D 109.6(11) . . ?
C63D C261 C64D 110.0(11) . . ?
C62D C261 C201 109.3(9) . . ?
C63D C261 C201 109.1(9) . . ?
C262 C261 C201 112.8(7) . . ?
C264 C261 C201 109.4(7) . . ?
C263 C261 C201 107.6(7) . . ?
C64D C261 C201 106.1(9) . . ?
C261 C262 H26F 109.5 . . ?
C261 C262 H26G 109.5 . . ?
H26F C262 H26G 109.5 . . ?
C261 C262 H26H 109.5 . . ?
H26F C262 H26H 109.5 . . ?
H26G C262 H26H 109.5 . . ?
C261 C263 H26I 109.5 . . ?
C261 C263 H26J 109.5 . . ?
H26I C263 H26J 109.5 . . ?
C261 C263 H26K 109.5 . . ?
H26I C263 H26K 109.5 . . ?
H26J C263 H26K 109.5 . . ?
C261 C264 H26L 109.5 . . ?
C261 C264 H26M 109.5 . . ?
H26L C264 H26M 109.5 . . ?
C261 C264 H26N 109.5 . . ?
H26L C264 H26N 109.5 . . ?
H26M C264 H26N 109.5 . . ?
C67D C265 C68D 114.7(12) . . ?
C268 C265 C266 115.2(12) . . ?
C67D C265 C66D 116.1(12) . . ?
C68D C265 C66D 111.5(12) . . ?
C268 C265 C267 114.5(12) . . ?
C266 C265 C267 111.4(12) . . ?
C268 C265 C207 109.8(11) . . ?
C67D C265 C207 108.8(11) . . ?
C68D C265 C207 103.3(11) . . ?
C266 C265 C207 102.8(10) . . ?
C66D C265 C207 100.6(10) . . ?
C267 C265 C207 101.6(11) . . ?
C265 C266 H26O 109.5 . . ?
C265 C266 H26P 109.5 . . ?
H26O C266 H26P 109.5 . . ?
C265 C266 H26Q 109.5 . . ?
H26O C266 H26Q 109.5 . . ?
H26P C266 H26Q 109.5 . . ?
C265 C267 H26R 109.5 . . ?
C265 C267 H26S 109.5 . . ?
H26R C267 H26S 109.5 . . ?
C265 C267 H26T 109.5 . . ?
H26R C267 H26T 109.5 . . ?
H26S C267 H26T 109.5 . . ?
C265 C268 H26U 109.5 . . ?
C265 C268 H26V 109.5 . . ?
H26U C268 H26V 109.5 . . ?
C265 C268 H26W 109.5 . . ?
H26U C268 H26W 109.5 . . ?
H26V C268 H26W 109.5 . . ?
C270 C269 C272 110.9(11) . . ?
C270 C269 C271 109.1(11) . . ?
C272 C269 C271 109.5(10) . . ?
C71D C269 C72D 109.7(10) . . ?
C71D C269 C70D 108.9(11) . . ?
C72D C269 C70D 110.5(11) . . ?
C71D C269 C213 111.7(10) . . ?
C270 C269 C213 108.0(10) . . ?
C272 C269 C213 109.1(8) . . ?
C271 C269 C213 110.1(10) . . ?
C72D C269 C213 108.4(10) . . ?
C70D C269 C213 107.6(9) . . ?
C269 C270 H27E 109.5 . . ?
C269 C270 H27F 109.5 . . ?
H27E C270 H27F 109.5 . . ?
C269 C270 H27G 109.5 . . ?
H27E C270 H27G 109.5 . . ?
H27F C270 H27G 109.5 . . ?
C269 C271 H27H 109.5 . . ?
C269 C271 H27I 109.5 . . ?
H27H C271 H27I 109.5 . . ?
C269 C271 H27J 109.5 . . ?
H27H C271 H27J 109.5 . . ?
H27I C271 H27J 109.5 . . ?
C269 C272 H27K 109.5 . . ?
C269 C272 H27L 109.5 . . ?
H27K C272 H27L 109.5 . . ?
C269 C272 H27M 109.5 . . ?
H27K C272 H27M 109.5 . . ?
H27L C272 H27M 109.5 . . ?
C276 C273 C274 109.3(9) . . ?
C276 C273 C275 111.7(9) . . ?
C274 C273 C275 108.1(8) . . ?
C76D C273 C74D 112.0(9) . . ?
C76D C273 C75D 109.1(9) . . ?
C74D C273 C75D 108.9(8) . . ?
C76D C273 C219 110.3(8) . . ?
C276 C273 C219 111.8(8) . . ?
C274 C273 C219 108.9(8) . . ?
C275 C273 C219 106.9(8) . . ?
C74D C273 C219 107.3(8) . . ?
C75D C273 C219 109.1(8) . . ?
C273 C274 H27N 109.5 . . ?
C273 C274 H27O 109.5 . . ?
H27N C274 H27O 109.5 . . ?
C273 C274 H27P 109.5 . . ?
H27N C274 H27P 109.5 . . ?
H27O C274 H27P 109.5 . . ?
C273 C275 H27Q 109.5 . . ?
C273 C275 H27R 109.5 . . ?
H27Q C275 H27R 109.5 . . ?
C273 C275 H27S 109.5 . . ?
H27Q C275 H27S 109.5 . . ?
H27R C275 H27S 109.5 . . ?
C273 C276 H27T 109.5 . . ?
C273 C276 H27U 109.5 . . ?
H27T C276 H27U 109.5 . . ?
C273 C276 H27V 109.5 . . ?
H27T C276 H27V 109.5 . . ?
H27U C276 H27V 109.5 . . ?
C79D C277 C78D 109.9(10) . . ?
C278 C277 C279 109.5(11) . . ?
C278 C277 C280 109.6(11) . . ?
C279 C277 C280 111.2(11) . . ?
C79D C277 C80D 109.9(11) . . ?
C78D C277 C80D 109.5(11) . . ?
C278 C277 C225 110.3(10) . . ?
C79D C277 C225 109.1(9) . . ?
C78D C277 C225 110.2(10) . . ?
C279 C277 C225 108.1(10) . . ?
C280 C277 C225 108.0(10) . . ?
C80D C277 C225 108.2(10) . . ?
C277 C278 H27W 109.5 . . ?
C277 C278 H27X 109.5 . . ?
H27W C278 H27X 109.5 . . ?
C277 C278 H27Y 109.5 . . ?
H27W C278 H27Y 109.5 . . ?
H27X C278 H27Y 109.5 . . ?
C277 C279 H27Z 109.5 . . ?
C277 C279 H28D 109.5 . . ?
H27Z C279 H28D 109.5 . . ?
C277 C279 H28E 109.5 . . ?
H27Z C279 H28E 109.5 . . ?
H28D C279 H28E 109.5 . . ?
C277 C280 H28F 109.5 . . ?
C277 C280 H28G 109.5 . . ?
H28F C280 H28G 109.5 . . ?
C277 C280 H28H 109.5 . . ?
H28F C280 H28H 109.5 . . ?
H28G C280 H28H 109.5 . . ?
Cl1 C281 Cl2 112.8(6) . . ?
Cl1 C281 H28I 109.0 . . ?
Cl2 C281 H28I 109.0 . . ?
Cl1 C281 H28J 109.0 . . ?
Cl2 C281 H28J 109.0 . . ?
H28I C281 H28J 107.8 . . ?
Cl2A C81D Cl1A 111.6(6) . . ?
Cl2A C81D H81B 109.3 . . ?
Cl1A C81D H81B 109.3 . . ?
Cl2A C81D H81C 109.3 . . ?
Cl1A C81D H81C 109.3 . . ?
H81B C81D H81C 108.0 . . ?
Cl4 C282 Cl3 107.5(6) . . ?
Cl4 C282 H28K 110.2 . . ?
Cl3 C282 H28K 110.2 . . ?
Cl4 C282 H28L 110.2 . . ?
Cl3 C282 H28L 110.2 . . ?
H28K C282 H28L 108.5 . . ?
Cl6 C283 Cl5 109.1(7) . . ?
Cl6 C283 H28M 109.9 . . ?
Cl5 C283 H28M 109.9 . . ?
Cl6 C283 H28N 109.9 . . ?
Cl5 C283 H28N 109.9 . . ?
H28M C283 H28N 108.3 . . ?
C42 O1 C93 119.9(5) . . ?
C88 O2 C95 116.1(5) . . ?
C187 O3 C238 131.5(9) . . ?
C187 O3 C38D 102.8(8) . . ?
C233 O4 C40D 110.9(10) . . ?
C233 O4 C240 122.8(9) . . ?

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
C6 C1 C2 C3 -5.2(10) . . . . ?
C7 C1 C2 C3 173.6(7) . . . . ?
C6 C1 C2 C13 164.7(6) . . . . ?
C7 C1 C2 C13 -16.5(10) . . . . ?
C1 C2 C3 C4 -3.8(10) . . . . ?
C13 C2 C3 C4 -173.6(6) . . . . ?
C1 C2 C3 C19 173.2(6) . . . . ?
C13 C2 C3 C19 3.4(10) . . . . ?
C2 C3 C4 C5 5.6(10) . . . . ?
C19 C3 C4 C5 -171.5(6) . . . . ?
C2 C3 C4 C25 177.3(6) . . . . ?
C19 C3 C4 C25 0.2(9) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
C25 C4 C5 C6 -169.5(6) . . . . ?
C3 C4 C5 C31 -175.2(6) . . . . ?
C25 C4 C5 C31 13.6(10) . . . . ?
C4 C5 C6 C1 -10.9(10) . . . . ?
C31 C5 C6 C1 166.2(6) . . . . ?
C4 C5 C6 C37 161.2(6) . . . . ?
C31 C5 C6 C37 -21.7(9) . . . . ?
C2 C1 C6 C5 12.6(10) . . . . ?
C7 C1 C6 C5 -166.3(6) . . . . ?
C2 C1 C6 C37 -159.7(6) . . . . ?
C7 C1 C6 C37 21.5(9) . . . . ?
C6 C1 C7 C8 -22.0(10) . . . . ?
C2 C1 C7 C8 159.2(7) . . . . ?
C6 C1 C7 C12 151.1(7) . . . . ?
C2 C1 C7 C12 -27.7(11) . . . . ?
C12 C7 C8 C9 -4.1(10) . . . . ?
C1 C7 C8 C9 169.5(7) . . . . ?
C12 C7 C8 C38 -174.5(6) . . . . ?
C1 C7 C8 C38 -0.9(10) . . . . ?
C7 C8 C9 C10 1.9(11) . . . . ?
C38 C8 C9 C10 171.9(7) . . . . ?
C8 C9 C10 C11 2.2(11) . . . . ?
C8 C9 C10 C96 -175.9(6) . . . . ?
C9 C10 C11 C12 -3.9(11) . . . . ?
C96 C10 C11 C12 174.2(7) . . . . ?
C10 C11 C12 C7 1.6(12) . . . . ?
C8 C7 C12 C11 2.4(11) . . . . ?
C1 C7 C12 C11 -171.0(7) . . . . ?
C3 C2 C13 C14 109.1(8) . . . . ?
C1 C2 C13 C14 -60.8(9) . . . . ?
C3 C2 C13 C18 -73.5(9) . . . . ?
C1 C2 C13 C18 116.6(7) . . . . ?
C18 C13 C14 C15 -1.2(10) . . . . ?
C2 C13 C14 C15 176.2(6) . . . . ?
C13 C14 C15 C16 -1.3(12) . . . . ?
C14 C15 C16 C17 3.3(12) . . . . ?
C14 C15 C16 C100 -176.4(7) . . . . ?
C15 C16 C17 C18 -3.0(12) . . . . ?
C100 C16 C17 C18 176.7(7) . . . . ?
C16 C17 C18 C13 0.6(11) . . . . ?
C14 C13 C18 C17 1.6(10) . . . . ?
C2 C13 C18 C17 -175.9(6) . . . . ?
C2 C3 C19 C24 -101.4(8) . . . . ?
C4 C3 C19 C24 75.7(9) . . . . ?
C2 C3 C19 C20 85.3(9) . . . . ?
C4 C3 C19 C20 -97.6(8) . . . . ?
C24 C19 C20 C21 -3.2(11) . . . . ?
C3 C19 C20 C21 170.2(7) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 4.1(11) . . . . ?
C20 C21 C22 C114 -172.6(6) . . . . ?
C21 C22 C23 C24 -3.5(11) . . . . ?
C114 C22 C23 C24 173.3(7) . . . . ?
C20 C19 C24 C23 3.7(11) . . . . ?
C3 C19 C24 C23 -169.9(7) . . . . ?
C22 C23 C24 C19 -0.3(12) . . . . ?
C5 C4 C25 C26 -123.5(7) . . . . ?
C3 C4 C25 C26 65.2(9) . . . . ?
C5 C4 C25 C30 56.9(10) . . . . ?
C3 C4 C25 C30 -114.4(7) . . . . ?
C30 C25 C26 C27 1.8(10) . . . . ?
C4 C25 C26 C27 -177.8(6) . . . . ?
C25 C26 C27 C28 -1.7(11) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C26 C27 C28 C118 -179.0(6) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C118 C28 C29 C30 179.5(7) . . . . ?
C26 C25 C30 C29 -1.3(10) . . . . ?
C4 C25 C30 C29 178.3(6) . . . . ?
C28 C29 C30 C25 0.7(11) . . . . ?
C4 C5 C31 C32 24.5(10) . . . . ?
C6 C5 C31 C32 -152.5(6) . . . . ?
C4 C5 C31 C36 -164.4(6) . . . . ?
C6 C5 C31 C36 18.7(9) . . . . ?
C36 C31 C32 C33 -4.2(10) . . . . ?
C5 C31 C32 C33 167.2(7) . . . . ?
C31 C32 C33 C34 -1.3(11) . . . . ?
C32 C33 C34 C35 4.4(10) . . . . ?
C32 C33 C34 C122 -175.7(6) . . . . ?
C33 C34 C35 C36 -1.8(10) . . . . ?
C122 C34 C35 C36 178.3(6) . . . . ?
C34 C35 C36 C31 -3.8(10) . . . . ?
C34 C35 C36 C46 -175.2(6) . . . . ?
C32 C31 C36 C35 6.7(9) . . . . ?
C5 C31 C36 C35 -165.3(6) . . . . ?
C32 C31 C36 C46 178.2(6) . . . . ?
C5 C31 C36 C46 6.2(9) . . . . ?
C5 C6 C37 C38 -170.3(6) . . . . ?
C1 C6 C37 C38 2.0(9) . . . . ?
C5 C6 C37 C46 -0.5(9) . . . . ?
C1 C6 C37 C46 171.9(6) . . . . ?
C46 C37 C38 C39 -11.9(9) . . . . ?
C6 C37 C38 C39 157.7(6) . . . . ?
C46 C37 C38 C8 165.0(6) . . . . ?
C6 C37 C38 C8 -25.3(9) . . . . ?
C9 C8 C38 C37 -145.9(7) . . . . ?
C7 C8 C38 C37 24.5(9) . . . . ?
C9 C8 C38 C39 31.0(10) . . . . ?
C7 C8 C38 C39 -158.6(6) . . . . ?
C37 C38 C39 C44 9.8(9) . . . . ?
C8 C38 C39 C44 -167.0(6) . . . . ?
C37 C38 C39 C40 -161.4(6) . . . . ?
C8 C38 C39 C40 21.8(10) . . . . ?
C44 C39 C40 C41 2.5(10) . . . . ?
C38 C39 C40 C41 173.7(6) . . . . ?
C39 C40 C41 C42 7.1(10) . . . . ?
C40 C41 C42 C43 -2.8(10) . . . . ?
C40 C41 C42 O1 -173.4(6) . . . . ?
O1 C42 C43 C44 160.3(5) . . . . ?
C41 C42 C43 C44 -10.4(9) . . . . ?
O1 C42 C43 C89 -17.7(10) . . . . ?
C41 C42 C43 C89 171.5(6) . . . . ?
C40 C39 C44 C45 163.4(6) . . . . ?
C38 C39 C44 C45 -8.2(9) . . . . ?
C40 C39 C44 C43 -16.1(9) . . . . ?
C38 C39 C44 C43 172.2(6) . . . . ?
C42 C43 C44 C39 20.0(9) . . . . ?
C89 C43 C44 C39 -161.8(6) . . . . ?
C42 C43 C44 C45 -159.5(6) . . . . ?
C89 C43 C44 C45 18.7(9) . . . . ?
C39 C44 C45 C46 8.8(9) . . . . ?
C43 C44 C45 C46 -171.7(6) . . . . ?
C39 C44 C45 C91 -166.2(6) . . . . ?
C43 C44 C45 C91 13.4(9) . . . . ?
C44 C45 C46 C37 -10.5(9) . . . . ?
C91 C45 C46 C37 164.1(6) . . . . ?
C44 C45 C46 C36 166.4(6) . . . . ?
C91 C45 C46 C36 -19.0(10) . . . . ?
C38 C37 C46 C45 12.4(9) . . . . ?
C6 C37 C46 C45 -157.5(6) . . . . ?
C38 C37 C46 C36 -164.7(6) . . . . ?
C6 C37 C46 C36 25.4(9) . . . . ?
C35 C36 C46 C45 -34.0(9) . . . . ?
C31 C36 C46 C45 154.6(6) . . . . ?
C35 C36 C46 C37 143.0(6) . . . . ?
C31 C36 C46 C37 -28.4(8) . . . . ?
C52 C47 C48 C49 5.6(9) . . . . ?
C53 C47 C48 C49 -171.6(6) . . . . ?
C52 C47 C48 C59 -174.0(6) . . . . ?
C53 C47 C48 C59 8.8(10) . . . . ?
C47 C48 C49 C50 -0.4(10) . . . . ?
C59 C48 C49 C50 179.2(6) . . . . ?
C47 C48 C49 C65 -178.9(6) . . . . ?
C59 C48 C49 C65 0.7(9) . . . . ?
C48 C49 C50 C51 -3.2(10) . . . . ?
C65 C49 C50 C51 175.4(6) . . . . ?
C48 C49 C50 C71 179.5(6) . . . . ?
C65 C49 C50 C71 -2.0(9) . . . . ?
C49 C50 C51 C52 1.3(10) . . . . ?
C71 C50 C51 C52 178.3(6) . . . . ?
C49 C50 C51 C77 -173.1(6) . . . . ?
C71 C50 C51 C77 3.8(11) . . . . ?
C50 C51 C52 C47 4.0(10) . . . . ?
C77 C51 C52 C47 178.7(6) . . . . ?
C50 C51 C52 C83 -173.9(6) . . . . ?
C77 C51 C52 C83 0.8(9) . . . . ?
C48 C47 C52 C51 -7.4(9) . . . . ?
C53 C47 C52 C51 169.9(6) . . . . ?
C48 C47 C52 C83 170.5(6) . . . . ?
C53 C47 C52 C83 -12.1(9) . . . . ?
C48 C47 C53 C58 18.4(10) . . . . ?
C52 C47 C53 C58 -158.8(6) . . . . ?
C48 C47 C53 C54 -166.4(6) . . . . ?
C52 C47 C53 C54 16.4(9) . . . . ?
C58 C53 C54 C55 -0.6(9) . . . . ?
C47 C53 C54 C55 -176.2(6) . . . . ?
C58 C53 C54 C84 174.0(6) . . . . ?
C47 C53 C54 C84 -1.6(9) . . . . ?
C53 C54 C55 C56 -2.0(10) . . . . ?
C84 C54 C55 C56 -176.5(6) . . . . ?
C54 C55 C56 C57 1.8(10) . . . . ?
C54 C55 C56 C126 -177.1(6) . . . . ?
C55 C56 C57 C58 1.0(11) . . . . ?
C126 C56 C57 C58 180.0(6) . . . . ?
C56 C57 C58 C53 -3.7(12) . . . . ?
C54 C53 C58 C57 3.4(10) . . . . ?
C47 C53 C58 C57 178.7(7) . . . . ?
C49 C48 C59 C64 70.5(9) . . . . ?
C47 C48 C59 C64 -109.9(8) . . . . ?
C49 C48 C59 C60 -110.0(7) . . . . ?
C47 C48 C59 C60 69.6(9) . . . . ?
C64 C59 C60 C61 3.1(10) . . . . ?
C48 C59 C60 C61 -176.4(6) . . . . ?
C59 C60 C61 C62 -0.2(11) . . . . ?
C60 C61 C62 C63 -2.6(11) . . . . ?
C60 C61 C62 C130 175.2(6) . . . . ?
C61 C62 C63 C64 2.4(11) . . . . ?
C130 C62 C63 C64 -175.6(7) . . . . ?
C60 C59 C64 C63 -3.3(11) . . . . ?
C48 C59 C64 C63 176.2(7) . . . . ?
C62 C63 C64 C59 0.6(12) . . . . ?
C48 C49 C65 C70 -101.7(8) . . . . ?
C50 C49 C65 C70 79.7(9) . . . . ?
C48 C49 C65 C66 78.0(9) . . . . ?
C50 C49 C65 C66 -100.6(8) . . . . ?
C70 C65 C66 C67 -0.6(11) . . . . ?
C49 C65 C66 C67 179.7(7) . . . . ?
C65 C66 C67 C68 1.1(12) . . . . ?
C66 C67 C68 C69 -0.3(12) . . . . ?
C66 C67 C68 C134 179.6(6) . . . . ?
C67 C68 C69 C70 -1.0(12) . . . . ?
C134 C68 C69 C70 179.1(7) . . . . ?
C66 C65 C70 C69 -0.7(11) . . . . ?
C49 C65 C70 C69 179.0(7) . . . . ?
C68 C69 C70 C65 1.5(12) . . . . ?
C49 C50 C71 C72 78.2(8) . . . . ?
C51 C50 C71 C72 -98.9(8) . . . . ?
C49 C50 C71 C76 -95.1(7) . . . . ?
C51 C50 C71 C76 87.8(9) . . . . ?
C76 C71 C72 C73 -0.1(10) . . . . ?
C50 C71 C72 C73 -173.7(6) . . . . ?
C71 C72 C73 C74 1.5(11) . . . . ?
C72 C73 C74 C75 -1.6(12) . . . . ?
C72 C73 C74 C138 179.0(7) . . . . ?
C73 C74 C75 C76 0.4(13) . . . . ?
C138 C74 C75 C76 179.8(7) . . . . ?
C74 C75 C76 C71 1.0(12) . . . . ?
C72 C71 C76 C75 -1.1(10) . . . . ?
C50 C71 C76 C75 172.4(6) . . . . ?
C50 C51 C77 C82 179.5(6) . . . . ?
C52 C51 C77 C82 5.0(9) . . . . ?
C50 C51 C77 C78 1.4(10) . . . . ?
C52 C51 C77 C78 -173.1(6) . . . . ?
C82 C77 C78 C79 -4.9(11) . . . . ?
C51 C77 C78 C79 173.3(7) . . . . ?
C77 C78 C79 C80 -0.2(12) . . . . ?
C78 C79 C80 C81 2.2(10) . . . . ?
C78 C79 C80 C142 -175.8(6) . . . . ?
C79 C80 C81 C82 1.1(10) . . . . ?
C142 C80 C81 C82 179.0(5) . . . . ?
C78 C77 C82 C81 7.8(9) . . . . ?
C51 C77 C82 C81 -170.4(6) . . . . ?
C78 C77 C82 C92 176.0(6) . . . . ?
C51 C77 C82 C92 -2.3(10) . . . . ?
C80 C81 C82 C77 -6.3(9) . . . . ?
C80 C81 C82 C92 -174.8(6) . . . . ?
C51 C52 C83 C84 170.8(6) . . . . ?
C47 C52 C83 C84 -7.1(9) . . . . ?
C51 C52 C83 C92 -9.5(10) . . . . ?
C47 C52 C83 C92 172.6(6) . . . . ?
C52 C83 C84 C85 -162.5(6) . . . . ?
C92 C83 C84 C85 17.8(9) . . . . ?
C52 C83 C84 C54 22.0(9) . . . . ?
C92 C83 C84 C54 -157.8(6) . . . . ?
C55 C54 C84 C85 -18.2(9) . . . . ?
C53 C54 C84 C85 167.2(6) . . . . ?
C55 C54 C84 C83 157.2(6) . . . . ?
C53 C54 C84 C83 -17.3(9) . . . . ?
C83 C84 C85 C86 155.6(7) . . . . ?
C54 C84 C85 C86 -29.0(10) . . . . ?
C83 C84 C85 C90 -21.3(9) . . . . ?
C54 C84 C85 C90 154.1(6) . . . . ?
C84 C85 C86 C87 178.7(7) . . . . ?
C90 C85 C86 C87 -4.3(10) . . . . ?
C85 C86 C87 C88 4.1(11) . . . . ?
C86 C87 C88 O2 -173.3(6) . . . . ?
C86 C87 C88 C89 2.9(11) . . . . ?
O2 C88 C89 C90 167.1(6) . . . . ?
C87 C88 C89 C90 -9.1(10) . . . . ?
O2 C88 C89 C43 -13.4(10) . . . . ?
C87 C88 C89 C43 170.4(6) . . . . ?
C42 C43 C89 C88 -30.0(10) . . . . ?
C44 C43 C89 C88 152.0(6) . . . . ?
C42 C43 C89 C90 149.5(6) . . . . ?
C44 C43 C89 C90 -28.5(9) . . . . ?
C88 C89 C90 C91 -175.8(6) . . . . ?
C43 C89 C90 C91 4.7(9) . . . . ?
C88 C89 C90 C85 8.8(10) . . . . ?
C43 C89 C90 C85 -170.7(6) . . . . ?
C84 C85 C90 C91 -0.4(10) . . . . ?
C86 C85 C90 C91 -177.6(6) . . . . ?
C84 C85 C90 C89 175.0(6) . . . . ?
C86 C85 C90 C89 -2.2(10) . . . . ?
C89 C90 C91 C92 -150.0(6) . . . . ?
C85 C90 C91 C92 25.4(10) . . . . ?
C89 C90 C91 C45 27.6(9) . . . . ?
C85 C90 C91 C45 -156.9(6) . . . . ?
C46 C45 C91 C92 -34.3(10) . . . . ?
C44 C45 C91 C92 140.4(7) . . . . ?
C46 C45 C91 C90 148.3(6) . . . . ?
C44 C45 C91 C90 -37.0(8) . . . . ?
C90 C91 C92 C83 -28.9(9) . . . . ?
C45 C91 C92 C83 153.8(6) . . . . ?
C90 C91 C92 C82 146.7(6) . . . . ?
C45 C91 C92 C82 -30.7(11) . . . . ?
C84 C83 C92 C91 7.5(9) . . . . ?
C52 C83 C92 C91 -172.2(6) . . . . ?
C84 C83 C92 C82 -168.3(6) . . . . ?
C52 C83 C92 C82 12.0(9) . . . . ?
C77 C82 C92 C91 178.3(6) . . . . ?
C81 C82 C92 C91 -13.5(10) . . . . ?
C77 C82 C92 C83 -6.1(9) . . . . ?
C81 C82 C92 C83 162.0(6) . . . . ?
O1 C93 C94 C95 -20.3(10) . . . . ?
C93 C94 C95 O2 73.8(9) . . . . ?
C11 C10 C96 C99 -48.1(12) . . . . ?
C9 C10 C96 C99 129.8(11) . . . . ?
C11 C10 C96 C97 -170.0(10) . . . . ?
C9 C10 C96 C97 7.9(12) . . . . ?
C11 C10 C96 C97A 172.3(11) . . . . ?
C9 C10 C96 C97A -9.8(13) . . . . ?
C11 C10 C96 C98A 50.8(12) . . . . ?
C9 C10 C96 C98A -131.3(11) . . . . ?
C11 C10 C96 C99A -68.5(11) . . . . ?
C9 C10 C96 C99A 109.5(11) . . . . ?
C11 C10 C96 C98 69.7(10) . . . . ?
C9 C10 C96 C98 -112.4(10) . . . . ?
C17 C16 C100 C103 141.4(13) . . . . ?
C15 C16 C100 C103 -38.8(14) . . . . ?
C17 C16 C100 C02B -37.3(14) . . . . ?
C15 C16 C100 C02B 142.5(12) . . . . ?
C17 C16 C100 C01B -165.7(12) . . . . ?
C15 C16 C100 C01B 14.1(13) . . . . ?
C17 C16 C100 C102 12.3(13) . . . . ?
C15 C16 C100 C102 -168.0(11) . . . . ?
C17 C16 C100 C101 -97.0(12) . . . . ?
C15 C16 C100 C101 82.8(12) . . . . ?
C17 C16 C100 C03B 82.7(12) . . . . ?
C15 C16 C100 C03B -97.5(12) . . . . ?
C21 C22 C114 C17B 117.8(11) . . . . ?
C23 C22 C114 C17B -58.8(12) . . . . ?
C21 C22 C114 C116 -143.3(12) . . . . ?
C23 C22 C114 C116 40.1(12) . . . . ?
C21 C22 C114 C15B -2.5(12) . . . . ?
C23 C22 C114 C15B -179.1(10) . . . . ?
C21 C22 C114 C115 -20.9(12) . . . . ?
C23 C22 C114 C115 162.5(11) . . . . ?
C21 C22 C114 C117 94.9(12) . . . . ?
C23 C22 C114 C117 -81.7(12) . . . . ?
C21 C22 C114 C16B -124.0(10) . . . . ?
C23 C22 C114 C16B 59.5(11) . . . . ?
C27 C28 C118 C119 -12.6(13) . . . . ?
C29 C28 C118 C119 167.4(12) . . . . ?
C27 C28 C118 C19B 9.9(13) . . . . ?
C29 C28 C118 C19B -170.1(12) . . . . ?
C27 C28 C118 C121 109.7(12) . . . . ?
C29 C28 C118 C121 -70.3(12) . . . . ?
C27 C28 C118 C20B -113.3(12) . . . . ?
C29 C28 C118 C20B 66.6(13) . . . . ?
C27 C28 C118 C21B 127.7(12) . . . . ?
C29 C28 C118 C21B -52.3(13) . . . . ?
C27 C28 C118 C120 -129.6(12) . . . . ?
C29 C28 C118 C120 50.3(12) . . . . ?
C35 C34 C122 C23B -123.4(15) . . . . ?
C33 C34 C122 C23B 56.7(15) . . . . ?
C35 C34 C122 C124 -13.7(16) . . . . ?
C33 C34 C122 C124 166.4(15) . . . . ?
C35 C34 C122 C123 -134.1(15) . . . . ?
C33 C34 C122 C123 46.0(15) . . . . ?
C35 C34 C122 C24B -3.4(16) . . . . ?
C33 C34 C122 C24B 176.8(15) . . . . ?
C35 C34 C122 C25B 116.6(16) . . . . ?
C33 C34 C122 C25B -63.2(16) . . . . ?
C35 C34 C122 C125 106.7(15) . . . . ?
C33 C34 C122 C125 -73.1(15) . . . . ?
C55 C56 C126 C129 -140.0(11) . . . . ?
C57 C56 C126 C129 41.0(12) . . . . ?
C55 C56 C126 C29B -123.3(11) . . . . ?
C57 C56 C126 C29B 57.8(12) . . . . ?
C55 C56 C126 C127 -18.6(13) . . . . ?
C57 C56 C126 C127 162.5(12) . . . . ?
C55 C56 C126 C28B 115.1(12) . . . . ?
C57 C56 C126 C28B -63.9(13) . . . . ?
C55 C56 C126 C27B -4.1(13) . . . . ?
C57 C56 C126 C27B 177.0(12) . . . . ?
C55 C56 C126 C128 100.3(12) . . . . ?
C57 C56 C126 C128 -78.6(12) . . . . ?
C61 C62 C130 C32B -103.3(13) . . . . ?
C63 C62 C130 C32B 74.5(13) . . . . ?
C61 C62 C130 C133 -3.7(14) . . . . ?
C63 C62 C130 C133 174.1(12) . . . . ?
C61 C62 C130 C131 116.9(12) . . . . ?
C63 C62 C130 C131 -65.3(12) . . . . ?
C61 C62 C130 C31B 134.1(12) . . . . ?
C63 C62 C130 C31B -48.1(13) . . . . ?
C61 C62 C130 C33B 16.2(13) . . . . ?
C63 C62 C130 C33B -166.0(12) . . . . ?
C61 C62 C130 C132 -122.4(12) . . . . ?
C63 C62 C130 C132 55.4(12) . . . . ?
C67 C68 C134 C137 -127.8(11) . . . . ?
C69 C68 C134 C137 52.1(12) . . . . ?
C67 C68 C134 C35B 12.6(13) . . . . ?
C69 C68 C134 C35B -167.5(11) . . . . ?
C67 C68 C134 C135 -6.5(12) . . . . ?
C69 C68 C134 C135 173.4(11) . . . . ?
C67 C68 C134 C36B 135.9(12) . . . . ?
C69 C68 C134 C36B -44.2(13) . . . . ?
C67 C68 C134 C37B -107.3(12) . . . . ?
C69 C68 C134 C37B 72.6(11) . . . . ?
C67 C68 C134 C136 111.7(12) . . . . ?
C69 C68 C134 C136 -68.4(12) . . . . ?
C73 C74 C138 C139 75.1(13) . . . . ?
C75 C74 C138 C139 -104.3(13) . . . . ?
C73 C74 C138 C41B 172.7(12) . . . . ?
C75 C74 C138 C41B -6.7(14) . . . . ?
C73 C74 C138 C141 -159.0(13) . . . . ?
C75 C74 C138 C141 21.6(14) . . . . ?
C73 C74 C138 C40B -65.3(13) . . . . ?
C75 C74 C138 C40B 115.3(13) . . . . ?
C73 C74 C138 C39B 54.7(12) . . . . ?
C75 C74 C138 C39B -124.7(12) . . . . ?
C73 C74 C138 C140 -42.6(13) . . . . ?
C75 C74 C138 C140 137.9(12) . . . . ?
C81 C80 C142 C143 -114.1(13) . . . . ?
C79 C80 C142 C143 63.7(14) . . . . ?
C81 C80 C142 C43B -127.4(13) . . . . ?
C79 C80 C142 C43B 50.4(14) . . . . ?
C81 C80 C142 C45B -5.3(14) . . . . ?
C79 C80 C142 C45B 172.5(13) . . . . ?
C81 C80 C142 C145 7.5(14) . . . . ?
C79 C80 C142 C145 -174.7(13) . . . . ?
C81 C80 C142 C144 125.9(13) . . . . ?
C79 C80 C142 C144 -56.3(14) . . . . ?
C81 C80 C142 C44B 113.3(13) . . . . ?
C79 C80 C142 C44B -68.9(13) . . . . ?
C151 C146 C147 C148 -12.3(10) . . . . ?
C152 C146 C147 C148 164.4(6) . . . . ?
C151 C146 C147 C158 166.2(6) . . . . ?
C152 C146 C147 C158 -17.0(10) . . . . ?
C146 C147 C148 C149 5.2(11) . . . . ?
C158 C147 C148 C149 -173.3(7) . . . . ?
C146 C147 C148 C164 -174.3(7) . . . . ?
C158 C147 C148 C164 7.2(10) . . . . ?
C147 C148 C149 C150 3.4(11) . . . . ?
C164 C148 C149 C150 -177.1(6) . . . . ?
C147 C148 C149 C170 -179.8(6) . . . . ?
C164 C148 C149 C170 -0.4(9) . . . . ?
C148 C149 C150 C151 -4.5(10) . . . . ?
C170 C149 C150 C151 179.2(6) . . . . ?
C148 C149 C150 C176 171.3(6) . . . . ?
C170 C149 C150 C176 -5.0(11) . . . . ?
C149 C150 C151 C146 -2.7(10) . . . . ?
C176 C150 C151 C146 -178.8(6) . . . . ?
C149 C150 C151 C182 177.2(6) . . . . ?
C176 C150 C151 C182 1.1(9) . . . . ?
C147 C146 C151 C150 11.1(10) . . . . ?
C152 C146 C151 C150 -165.8(6) . . . . ?
C147 C146 C151 C182 -168.8(6) . . . . ?
C152 C146 C151 C182 14.3(9) . . . . ?
C147 C146 C152 C153 164.4(6) . . . . ?
C151 C146 C152 C153 -18.8(9) . . . . ?
C147 C146 C152 C157 -25.1(10) . . . . ?
C151 C146 C152 C157 151.7(6) . . . . ?
C157 C152 C153 C154 3.3(9) . . . . ?
C146 C152 C153 C154 174.4(6) . . . . ?
C157 C152 C153 C191 -168.3(6) . . . . ?
C146 C152 C153 C191 2.8(9) . . . . ?
C152 C153 C154 C155 0.5(10) . . . . ?
C191 C153 C154 C155 172.0(6) . . . . ?
C153 C154 C155 C156 -2.2(10) . . . . ?
C153 C154 C155 C241 176.7(6) . . . . ?
C154 C155 C156 C157 -0.2(10) . . . . ?
C241 C155 C156 C157 -179.2(6) . . . . ?
C155 C156 C157 C152 4.3(11) . . . . ?
C153 C152 C157 C156 -5.8(10) . . . . ?
C146 C152 C157 C156 -176.5(6) . . . . ?
C148 C147 C158 C159 124.7(7) . . . . ?
C146 C147 C158 C159 -53.8(10) . . . . ?
C148 C147 C158 C163 -61.0(10) . . . . ?
C146 C147 C158 C163 120.5(8) . . . . ?
C163 C158 C159 C160 -7.0(11) . . . . ?
C147 C158 C159 C160 167.6(7) . . . . ?
C158 C159 C160 C161 0.0(12) . . . . ?
C159 C160 C161 C162 6.6(12) . . . . ?
C159 C160 C161 C245 -168.9(7) . . . . ?
C160 C161 C162 C163 -6.1(12) . . . . ?
C245 C161 C162 C163 169.3(7) . . . . ?
C159 C158 C163 C162 7.3(11) . . . . ?
C147 C158 C163 C162 -167.1(7) . . . . ?
C161 C162 C163 C158 -0.9(12) . . . . ?
C147 C148 C164 C165 -76.5(9) . . . . ?
C149 C148 C164 C165 104.0(8) . . . . ?
C147 C148 C164 C169 102.1(8) . . . . ?
C149 C148 C164 C169 -77.4(9) . . . . ?
C169 C164 C165 C166 -1.1(10) . . . . ?
C148 C164 C165 C166 177.6(6) . . . . ?
C164 C165 C166 C167 0.4(11) . . . . ?
C165 C166 C167 C168 0.2(12) . . . . ?
C165 C166 C167 C249 179.4(6) . . . . ?
C166 C167 C168 C169 0.0(13) . . . . ?
C249 C167 C168 C169 -179.3(7) . . . . ?
C167 C168 C169 C164 -0.7(13) . . . . ?
C165 C164 C169 C168 1.2(11) . . . . ?
C148 C164 C169 C168 -177.5(7) . . . . ?
C150 C149 C170 C171 101.6(8) . . . . ?
C148 C149 C170 C171 -75.0(8) . . . . ?
C150 C149 C170 C175 -81.1(9) . . . . ?
C148 C149 C170 C175 102.4(7) . . . . ?
C175 C170 C171 C172 -1.1(10) . . . . ?
C149 C170 C171 C172 176.3(6) . . . . ?
C170 C171 C172 C173 0.1(10) . . . . ?
C171 C172 C173 C174 0.5(11) . . . . ?
C171 C172 C173 C253 -179.9(6) . . . . ?
C172 C173 C174 C175 -0.2(12) . . . . ?
C253 C173 C174 C175 -179.7(7) . . . . ?
C171 C170 C175 C174 1.4(10) . . . . ?
C149 C170 C175 C174 -175.9(6) . . . . ?
C173 C174 C175 C170 -0.8(12) . . . . ?
C149 C150 C176 C177 -6.8(11) . . . . ?
C151 C150 C176 C177 169.0(7) . . . . ?
C149 C150 C176 C181 179.5(6) . . . . ?
C151 C150 C176 C181 -4.7(10) . . . . ?
C181 C176 C177 C178 1.5(11) . . . . ?
C150 C176 C177 C178 -172.6(7) . . . . ?
C176 C177 C178 C179 1.5(13) . . . . ?
C177 C178 C179 C180 -2.1(11) . . . . ?
C177 C178 C179 C257 173.6(7) . . . . ?
C178 C179 C180 C181 -0.3(10) . . . . ?
C257 C179 C180 C181 -175.8(6) . . . . ?
C179 C180 C181 C176 3.3(10) . . . . ?
C179 C180 C181 C183 174.1(6) . . . . ?
C177 C176 C181 C180 -3.7(9) . . . . ?
C150 C176 C181 C180 170.5(6) . . . . ?
C177 C176 C181 C183 -174.4(6) . . . . ?
C150 C176 C181 C183 -0.2(10) . . . . ?
C150 C151 C182 C191 -174.0(6) . . . . ?
C146 C151 C182 C191 6.0(9) . . . . ?
C150 C151 C182 C183 7.5(10) . . . . ?
C146 C151 C182 C183 -172.6(6) . . . . ?
C191 C182 C183 C184 -6.1(9) . . . . ?
C151 C182 C183 C184 172.5(6) . . . . ?
C191 C182 C183 C181 169.2(6) . . . . ?
C151 C182 C183 C181 -12.3(9) . . . . ?
C180 C181 C183 C184 13.0(10) . . . . ?
C176 C181 C183 C184 -176.3(6) . . . . ?
C180 C181 C183 C182 -162.0(6) . . . . ?
C176 C181 C183 C182 8.7(9) . . . . ?
C182 C183 C184 C185 27.9(9) . . . . ?
C181 C183 C184 C185 -147.1(6) . . . . ?
C182 C183 C184 C230 -154.4(6) . . . . ?
C181 C183 C184 C230 30.6(11) . . . . ?
C183 C184 C185 C186 153.2(6) . . . . ?
C230 C184 C185 C186 -24.8(9) . . . . ?
C183 C184 C185 C190 -25.0(10) . . . . ?
C230 C184 C185 C190 157.1(6) . . . . ?
C190 C185 C186 C187 -8.5(10) . . . . ?
C184 C185 C186 C187 173.4(6) . . . . ?
C190 C185 C186 C232 171.1(6) . . . . ?
C184 C185 C186 C232 -7.0(10) . . . . ?
C185 C186 C187 O3 -165.8(6) . . . . ?
C232 C186 C187 O3 14.7(11) . . . . ?
C185 C186 C187 C188 9.5(10) . . . . ?
C232 C186 C187 C188 -170.0(7) . . . . ?
O3 C187 C188 C189 171.2(7) . . . . ?
C186 C187 C188 C189 -4.0(11) . . . . ?
C187 C188 C189 C190 -3.0(12) . . . . ?
C186 C185 C190 C191 -178.2(6) . . . . ?
C184 C185 C190 C191 0.0(10) . . . . ?
C186 C185 C190 C189 1.9(10) . . . . ?
C184 C185 C190 C189 -179.9(6) . . . . ?
C188 C189 C190 C191 -176.0(7) . . . . ?
C188 C189 C190 C185 3.9(11) . . . . ?
C185 C190 C191 C182 21.9(10) . . . . ?
C189 C190 C191 C182 -158.2(7) . . . . ?
C185 C190 C191 C153 -153.3(6) . . . . ?
C189 C190 C191 C153 26.6(11) . . . . ?
C183 C182 C191 C190 -19.0(9) . . . . ?
C151 C182 C191 C190 162.5(6) . . . . ?
C183 C182 C191 C153 156.4(6) . . . . ?
C151 C182 C191 C153 -22.1(9) . . . . ?
C154 C153 C191 C190 21.4(10) . . . . ?
C152 C153 C191 C190 -167.2(6) . . . . ?
C154 C153 C191 C182 -153.8(6) . . . . ?
C152 C153 C191 C182 17.6(9) . . . . ?
C197 C192 C193 C194 6.3(11) . . . . ?
C198 C192 C193 C194 -171.4(7) . . . . ?
C197 C192 C193 C204 -166.2(7) . . . . ?
C198 C192 C193 C204 16.1(12) . . . . ?
C192 C193 C194 C195 1.9(11) . . . . ?
C204 C193 C194 C195 174.4(7) . . . . ?
C192 C193 C194 C210 -174.6(7) . . . . ?
C204 C193 C194 C210 -2.1(11) . . . . ?
C193 C194 C195 C196 -4.9(11) . . . . ?
C210 C194 C195 C196 171.8(6) . . . . ?
C193 C194 C195 C216 -179.7(7) . . . . ?
C210 C194 C195 C216 -3.0(10) . . . . ?
C194 C195 C196 C197 -0.6(10) . . . . ?
C216 C195 C196 C197 174.0(6) . . . . ?
C194 C195 C196 C222 176.4(6) . . . . ?
C216 C195 C196 C222 -9.0(11) . . . . ?
C195 C196 C197 C192 9.0(11) . . . . ?
C222 C196 C197 C192 -168.2(6) . . . . ?
C195 C196 C197 C228 -162.0(6) . . . . ?
C222 C196 C197 C228 20.8(10) . . . . ?
C193 C192 C197 C196 -11.8(11) . . . . ?
C198 C192 C197 C196 166.1(7) . . . . ?
C193 C192 C197 C228 159.4(7) . . . . ?
C198 C192 C197 C228 -22.8(10) . . . . ?
C197 C192 C198 C203 -154.7(8) . . . . ?
C193 C192 C198 C203 23.0(13) . . . . ?
C197 C192 C198 C199 20.7(11) . . . . ?
C193 C192 C198 C199 -161.6(7) . . . . ?
C203 C198 C199 C200 6.6(12) . . . . ?
C192 C198 C199 C200 -169.1(7) . . . . ?
C203 C198 C199 C237 178.6(7) . . . . ?
C192 C198 C199 C237 3.0(11) . . . . ?
C198 C199 C200 C201 -6.1(13) . . . . ?
C237 C199 C200 C201 -177.9(8) . . . . ?
C199 C200 C201 C202 1.1(13) . . . . ?
C199 C200 C201 C261 178.3(7) . . . . ?
C200 C201 C202 C203 3.2(14) . . . . ?
C261 C201 C202 C203 -173.9(8) . . . . ?
C201 C202 C203 C198 -2.5(15) . . . . ?
C199 C198 C203 C202 -2.5(13) . . . . ?
C192 C198 C203 C202 173.1(8) . . . . ?
C194 C193 C204 C209 -107.8(9) . . . . ?
C192 C193 C204 C209 64.7(11) . . . . ?
C194 C193 C204 C205 73.4(11) . . . . ?
C192 C193 C204 C205 -114.1(9) . . . . ?
C209 C204 C205 C206 -6.2(15) . . . . ?
C193 C204 C205 C206 172.6(10) . . . . ?
C204 C205 C206 C207 1.2(19) . . . . ?
C205 C206 C207 C208 7(2) . . . . ?
C205 C206 C207 C265 179.5(10) . . . . ?
C206 C207 C208 C209 -10.7(19) . . . . ?
C265 C207 C208 C209 176.8(10) . . . . ?
C205 C204 C209 C208 2.3(15) . . . . ?
C193 C204 C209 C208 -176.5(9) . . . . ?
C207 C208 C209 C204 6.1(18) . . . . ?
C193 C194 C210 C215 105.9(9) . . . . ?
C195 C194 C210 C215 -70.8(10) . . . . ?
C193 C194 C210 C211 -83.3(10) . . . . ?
C195 C194 C210 C211 99.9(8) . . . . ?
C215 C210 C211 C212 3.1(12) . . . . ?
C194 C210 C211 C212 -168.0(7) . . . . ?
C210 C211 C212 C213 1.1(12) . . . . ?
C211 C212 C213 C214 -4.6(11) . . . . ?
C211 C212 C213 C269 168.3(7) . . . . ?
C212 C213 C214 C215 3.8(12) . . . . ?
C269 C213 C214 C215 -168.8(7) . . . . ?
C211 C210 C215 C214 -3.9(12) . . . . ?
C194 C210 C215 C214 167.2(7) . . . . ?
C213 C214 C215 C210 0.5(13) . . . . ?
C196 C195 C216 C221 -62.9(10) . . . . ?
C194 C195 C216 C221 111.7(8) . . . . ?
C196 C195 C216 C217 116.5(8) . . . . ?
C194 C195 C216 C217 -68.9(9) . . . . ?
C221 C216 C217 C218 -0.8(10) . . . . ?
C195 C216 C217 C218 179.7(6) . . . . ?
C216 C217 C218 C219 2.8(10) . . . . ?
C217 C218 C219 C220 -3.4(10) . . . . ?
C217 C218 C219 C273 177.7(6) . . . . ?
C218 C219 C220 C221 2.2(11) . . . . ?
C273 C219 C220 C221 -178.9(6) . . . . ?
C219 C220 C221 C216 -0.3(11) . . . . ?
C217 C216 C221 C220 -0.4(10) . . . . ?
C195 C216 C221 C220 179.0(7) . . . . ?
C197 C196 C222 C223 151.9(7) . . . . ?
C195 C196 C222 C223 -25.1(10) . . . . ?
C197 C196 C222 C227 -20.6(9) . . . . ?
C195 C196 C222 C227 162.3(6) . . . . ?
C227 C222 C223 C224 2.2(10) . . . . ?
C196 C222 C223 C224 -170.5(7) . . . . ?
C222 C223 C224 C225 1.2(11) . . . . ?
C223 C224 C225 C226 -2.5(11) . . . . ?
C223 C224 C225 C277 176.8(6) . . . . ?
C224 C225 C226 C227 0.3(10) . . . . ?
C277 C225 C226 C227 -179.0(6) . . . . ?
C225 C226 C227 C222 3.3(9) . . . . ?
C225 C226 C227 C229 175.5(6) . . . . ?
C223 C222 C227 C226 -4.4(9) . . . . ?
C196 C222 C227 C226 168.7(6) . . . . ?
C223 C222 C227 C229 -176.7(6) . . . . ?
C196 C222 C227 C229 -3.6(9) . . . . ?
C196 C197 C228 C237 172.4(7) . . . . ?
C192 C197 C228 C237 1.1(10) . . . . ?
C196 C197 C228 C229 2.8(10) . . . . ?
C192 C197 C228 C229 -168.4(6) . . . . ?
C237 C228 C229 C230 -12.7(10) . . . . ?
C197 C228 C229 C230 156.7(6) . . . . ?
C237 C228 C229 C227 163.4(6) . . . . ?
C197 C228 C229 C227 -27.2(9) . . . . ?
C226 C227 C229 C230 31.2(9) . . . . ?
C222 C227 C229 C230 -156.5(6) . . . . ?
C226 C227 C229 C228 -144.7(6) . . . . ?
C222 C227 C229 C228 27.6(9) . . . . ?
C228 C229 C230 C231 13.8(9) . . . . ?
C227 C229 C230 C231 -162.0(6) . . . . ?
C228 C229 C230 C184 -163.2(6) . . . . ?
C227 C229 C230 C184 20.9(10) . . . . ?
C183 C184 C230 C231 -142.1(7) . . . . ?
C185 C184 C230 C231 35.7(9) . . . . ?
C183 C184 C230 C229 35.1(11) . . . . ?
C185 C184 C230 C229 -147.2(6) . . . . ?
C229 C230 C231 C232 168.8(6) . . . . ?
C184 C230 C231 C232 -13.9(9) . . . . ?
C229 C230 C231 C236 -12.7(10) . . . . ?
C184 C230 C231 C236 164.6(6) . . . . ?
C230 C231 C232 C233 161.9(6) . . . . ?
C236 C231 C232 C233 -16.6(9) . . . . ?
C230 C231 C232 C186 -18.0(9) . . . . ?
C236 C231 C232 C186 163.5(6) . . . . ?
C187 C186 C232 C233 28.5(11) . . . . ?
C185 C186 C232 C233 -151.0(7) . . . . ?
C187 C186 C232 C231 -151.7(7) . . . . ?
C185 C186 C232 C231 28.8(9) . . . . ?
C231 C232 C233 O4 -166.5(6) . . . . ?
C186 C232 C233 O4 13.3(10) . . . . ?
C231 C232 C233 C234 8.0(10) . . . . ?
C186 C232 C233 C234 -172.1(6) . . . . ?
C232 C233 C234 C235 3.1(10) . . . . ?
O4 C233 C234 C235 177.7(6) . . . . ?
C233 C234 C235 C236 -5.7(10) . . . . ?
C234 C235 C236 C237 -176.6(7) . . . . ?
C234 C235 C236 C231 -3.0(10) . . . . ?
C230 C231 C236 C235 -164.4(6) . . . . ?
C232 C231 C236 C235 14.1(9) . . . . ?
C230 C231 C236 C237 9.6(10) . . . . ?
C232 C231 C236 C237 -171.9(6) . . . . ?
C229 C228 C237 C236 9.8(10) . . . . ?
C197 C228 C237 C236 -159.4(6) . . . . ?
C229 C228 C237 C199 -168.1(6) . . . . ?
C197 C228 C237 C199 22.7(10) . . . . ?
C235 C236 C237 C228 165.6(7) . . . . ?
C231 C236 C237 C228 -8.0(10) . . . . ?
C235 C236 C237 C199 -16.6(11) . . . . ?
C231 C236 C237 C199 169.8(6) . . . . ?
C200 C199 C237 C228 147.1(7) . . . . ?
C198 C199 C237 C228 -24.9(10) . . . . ?
C200 C199 C237 C236 -30.8(11) . . . . ?
C198 C199 C237 C236 157.3(7) . . . . ?
O3 C238 C239 C240 29(2) . . . . ?
C238 C239 C240 O4 -64(2) . . . . ?
O3 C38D C39D C40D -40(3) . . . . ?
C38D C39D C40D O4 -35(3) . . . . ?
C154 C155 C241 C44D 138.4(13) . . . . ?
C156 C155 C241 C44D -42.6(14) . . . . ?
C154 C155 C241 C242 5.9(15) . . . . ?
C156 C155 C241 C242 -175.2(14) . . . . ?
C154 C155 C241 C244 126.3(14) . . . . ?
C156 C155 C241 C244 -54.8(14) . . . . ?
C154 C155 C241 C243 -114.7(14) . . . . ?
C156 C155 C241 C243 64.2(14) . . . . ?
C154 C155 C241 C43D -101.8(13) . . . . ?
C156 C155 C241 C43D 77.1(14) . . . . ?
C154 C155 C241 C42D 18.6(15) . . . . ?
C156 C155 C241 C42D -162.4(14) . . . . ?
C160 C161 C245 C48D 172.7(10) . . . . ?
C162 C161 C245 C48D -2.7(12) . . . . ?
C160 C161 C245 C246 80.1(12) . . . . ?
C162 C161 C245 C246 -95.3(11) . . . . ?
C160 C161 C245 C47D -65.7(12) . . . . ?
C162 C161 C245 C47D 118.9(11) . . . . ?
C160 C161 C245 C247 -43.5(12) . . . . ?
C162 C161 C245 C247 141.1(11) . . . . ?
C160 C161 C245 C248 -159.5(10) . . . . ?
C162 C161 C245 C248 25.1(11) . . . . ?
C160 C161 C245 C46D 53.4(11) . . . . ?
C162 C161 C245 C46D -122.0(10) . . . . ?
C166 C167 C249 C50D 134.7(10) . . . . ?
C168 C167 C249 C50D -46.0(11) . . . . ?
C166 C167 C249 C251 -130.4(11) . . . . ?
C168 C167 C249 C251 48.8(12) . . . . ?
C166 C167 C249 C250 109.3(11) . . . . ?
C168 C167 C249 C250 -71.5(11) . . . . ?
C166 C167 C249 C52D 12.4(12) . . . . ?
C168 C167 C249 C52D -168.4(10) . . . . ?
C166 C167 C249 C252 -7.5(12) . . . . ?
C168 C167 C249 C252 171.8(10) . . . . ?
C166 C167 C249 C51D -103.9(11) . . . . ?
C168 C167 C249 C51D 75.4(12) . . . . ?
C174 C173 C253 C54D 110.1(11) . . . . ?
C172 C173 C253 C54D -69.4(11) . . . . ?
C174 C173 C253 C255 -113.0(11) . . . . ?
C172 C173 C253 C255 67.5(12) . . . . ?
C174 C173 C253 C256 13.9(12) . . . . ?
C172 C173 C253 C256 -165.7(10) . . . . ?
C174 C173 C253 C56D -14.8(12) . . . . ?
C172 C173 C253 C56D 165.6(10) . . . . ?
C174 C173 C253 C55D -131.7(11) . . . . ?
C172 C173 C253 C55D 48.8(12) . . . . ?
C174 C173 C253 C254 127.7(10) . . . . ?
C172 C173 C253 C254 -51.8(11) . . . . ?
C180 C179 C257 C60D 110.0(13) . . . . ?
C178 C179 C257 C60D -65.4(14) . . . . ?
C180 C179 C257 C258 0.6(15) . . . . ?
C178 C179 C257 C258 -174.9(14) . . . . ?
C180 C179 C257 C260 122.1(14) . . . . ?
C178 C179 C257 C260 -53.4(15) . . . . ?
C180 C179 C257 C58D -10.5(15) . . . . ?
C178 C179 C257 C58D 174.0(14) . . . . ?
C180 C179 C257 C59D -129.6(15) . . . . ?
C178 C179 C257 C59D 54.9(15) . . . . ?
C180 C179 C257 C259 -118.5(15) . . . . ?
C178 C179 C257 C259 66.0(15) . . . . ?
C200 C201 C261 C62D 46.6(15) . . . . ?
C202 C201 C261 C62D -136.4(15) . . . . ?
C200 C201 C261 C63D 170.1(14) . . . . ?
C202 C201 C261 C63D -12.9(16) . . . . ?
C200 C201 C261 C262 0.4(12) . . . . ?
C202 C201 C261 C262 177.4(11) . . . . ?
C200 C201 C261 C264 -120.9(10) . . . . ?
C202 C201 C261 C264 56.1(12) . . . . ?
C200 C201 C261 C263 120.6(10) . . . . ?
C202 C201 C261 C263 -62.4(11) . . . . ?
C200 C201 C261 C64D -71.5(14) . . . . ?
C202 C201 C261 C64D 105.6(14) . . . . ?
C206 C207 C265 C268 179.4(17) . . . . ?
C208 C207 C265 C268 -8.6(17) . . . . ?
C206 C207 C265 C67D 8.2(19) . . . . ?
C208 C207 C265 C67D -179.8(16) . . . . ?
C206 C207 C265 C68D 130.4(17) . . . . ?
C208 C207 C265 C68D -57.5(17) . . . . ?
C206 C207 C265 C266 -57.5(18) . . . . ?
C208 C207 C265 C266 114.5(16) . . . . ?
C206 C207 C265 C66D -114.3(17) . . . . ?
C208 C207 C265 C66D 57.7(16) . . . . ?
C206 C207 C265 C267 57.8(18) . . . . ?
C208 C207 C265 C267 -130.2(16) . . . . ?
C214 C213 C269 C71D -17.3(14) . . . . ?
C212 C213 C269 C71D 170.1(13) . . . . ?
C214 C213 C269 C270 88.0(13) . . . . ?
C212 C213 C269 C270 -84.6(13) . . . . ?
C214 C213 C269 C272 -151.3(13) . . . . ?
C212 C213 C269 C272 36.1(14) . . . . ?
C214 C213 C269 C271 -31.1(14) . . . . ?
C212 C213 C269 C271 156.4(13) . . . . ?
C214 C213 C269 C72D -138.3(13) . . . . ?
C212 C213 C269 C72D 49.1(14) . . . . ?
C214 C213 C269 C70D 102.1(13) . . . . ?
C212 C213 C269 C70D -70.4(13) . . . . ?
C218 C219 C273 C76D 8.6(11) . . . . ?
C220 C219 C273 C76D -170.4(10) . . . . ?
C218 C219 C273 C276 -11.9(11) . . . . ?
C220 C219 C273 C276 169.2(10) . . . . ?
C218 C219 C273 C274 -132.8(10) . . . . ?
C220 C219 C273 C274 48.2(11) . . . . ?
C218 C219 C273 C275 110.7(9) . . . . ?
C220 C219 C273 C275 -68.3(10) . . . . ?
C218 C219 C273 C74D -113.7(9) . . . . ?
C220 C219 C273 C74D 67.3(10) . . . . ?
C218 C219 C273 C75D 128.3(9) . . . . ?
C220 C219 C273 C75D -50.6(10) . . . . ?
C226 C225 C277 C278 3.1(14) . . . . ?
C224 C225 C277 C278 -176.2(12) . . . . ?
C226 C225 C277 C79D 139.5(11) . . . . ?
C224 C225 C277 C79D -39.8(12) . . . . ?
C226 C225 C277 C78D 18.8(14) . . . . ?
C224 C225 C277 C78D -160.5(12) . . . . ?
C226 C225 C277 C279 122.8(12) . . . . ?
C224 C225 C277 C279 -56.4(13) . . . . ?
C226 C225 C277 C280 -116.7(12) . . . . ?
C224 C225 C277 C280 64.0(13) . . . . ?
C226 C225 C277 C80D -101.0(13) . . . . ?
C224 C225 C277 C80D 79.8(13) . . . . ?
C43 C42 O1 C93 139.5(6) . . . . ?
C41 C42 O1 C93 -49.6(8) . . . . ?
C94 C93 O1 C42 -99.4(7) . . . . ?
C89 C88 O2 C95 123.2(7) . . . . ?
C87 C88 O2 C95 -60.7(9) . . . . ?
C94 C95 O2 C88 -140.5(6) . . . . ?
C186 C187 O3 C238 -140.2(10) . . . . ?
C188 C187 O3 C238 44.5(13) . . . . ?
C186 C187 O3 C38D -127.6(9) . . . . ?
C188 C187 O3 C38D 57.2(10) . . . . ?
C239 C238 O3 C187 94.4(16) . . . . ?
C39D C38D O3 C187 143.3(15) . . . . ?
C232 C233 O4 C40D -121.6(10) . . . . ?
C234 C233 O4 C40D 63.7(11) . . . . ?
C232 C233 O4 C240 -132.0(10) . . . . ?
C234 C233 O4 C240 53.3(12) . . . . ?
C39D C40D O4 C233 138.4(18) . . . . ?
C239 C240 O4 C233 134.9(12) . . . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.076



