#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:30:58 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570373
loop_
_publ_author_name
'Weh, Manuel'
'Kroeger, Asja A.'
'Anhalt, Olga'
'Karton, Amir'
'Würthner, Frank'
_publ_section_title
;
 Mutual induced fit transition structure stabilization of corannulene's
 bowl-to-bowl inversion in a perylene bisimide cyclophane.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              609
_journal_page_last               617
_journal_paper_doi               10.1039/d3sc05341e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C100 H68 N4 O16, C24 H12, C12 H10 Cl2 [+ solvent]'
_chemical_formula_sum            'C136 H90 Cl2 N4 O16'
_chemical_formula_weight         2107.01
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-09 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.223(3)
_cell_angle_beta                 102.466(3)
_cell_angle_gamma                104.738(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2705(10)
_cell_length_b                   21.6957(16)
_cell_length_c                   22.1130(17)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      3.56
_cell_volume                     5394.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            435202
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         2.280
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 18674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3240
_refine_ls_number_reflns         41430
_refine_ls_number_restraints     2756
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1030P)²+1.5889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                40216
_reflns_number_total             41430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05341e2.cif
_cod_data_source_block           coronene_1-PP
_cod_depositor_comments          'Adding full bibliography for 1570373.cif.'
_cod_database_code               1570373
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.2077(2) -0.09464(16) 0.13179(16) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.6825(3) 0.28189(17) 0.32288(18) 0.0451(7) Uani 1 1 d . . . . .
N3 N 0.8430(2) 0.14086(16) 0.51800(16) 0.0392(6) Uani 1 1 d . . . . .
N4 N -0.0540(3) -0.22914(17) 0.32935(16) 0.0438(7) Uani 1 1 d . . . . .
O1 O -0.1742(2) -0.17451(14) 0.04678(14) 0.0482(6) Uani 1 1 d . . . . .
O2 O 0.7131(2) 0.20442(16) 0.23376(16) 0.0567(7) Uani 1 1 d . . . . .
O3 O 0.6515(2) 0.35648(15) 0.41289(16) 0.0549(7) Uani 1 1 d . . . . .
O4 O -0.2410(2) -0.01311(14) 0.21603(15) 0.0499(7) Uani 1 1 d . . . . .
O5 O 0.8225(2) 0.21249(13) 0.61538(13) 0.0426(5) Uani 1 1 d . . . . .
O6 O -0.0838(2) -0.14581(18) 0.41393(15) 0.0636(9) Uani 1 1 d . . . . .
O7 O -0.0243(2) -0.30889(14) 0.24187(15) 0.0484(6) Uani 1 1 d . . . . .
O8 O 0.8664(2) 0.06561(16) 0.42355(16) 0.0546(7) Uani 1 1 d . . . . .
O9 O 0.3452(2) 0.01855(13) 0.07718(13) 0.0422(5) Uani 1 1 d . . . . .
O10 O 0.1463(4) 0.1335(2) -0.02187(18) 0.0749(10) Uani 1 1 d . . . . .
O11 O -0.0235(4) 0.2727(2) 0.1402(2) 0.0761(10) Uani 1 1 d . . . . .
O12 O 0.09297(19) 0.21010(12) 0.32171(12) 0.0373(5) Uani 1 1 d . . . . .
O13 O 0.43922(19) 0.09678(12) 0.60379(11) 0.0343(5) Uani 1 1 d D . . . .
O16 O 0.3818(2) -0.21835(12) 0.28477(12) 0.0372(5) Uani 1 1 d . . . . .
C1 C -0.1403(3) -0.11557(19) 0.09440(18) 0.0403(7) Uani 1 1 d . . . . .
C2 C -0.0271(3) -0.06367(18) 0.11623(17) 0.0359(7) Uani 1 1 d . . . . .
C3 C 0.0457(3) -0.08439(18) 0.08516(18) 0.0382(7) Uani 1 1 d . . . . .
H3 H 0.022684 -0.131296 0.049825 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1531(3) -0.03687(18) 0.10530(17) 0.0364(7) Uani 1 1 d . . . . .
H4 H 0.202296 -0.052094 0.083341 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1904(3) 0.03262(17) 0.15693(16) 0.0327(6) Uani 1 1 d . . . . .
C6 C 0.3029(3) 0.08377(17) 0.17839(17) 0.0340(6) Uani 1 1 d . . . . .
C7 C 0.3763(3) 0.07384(18) 0.14230(19) 0.0392(7) Uani 1 1 d . . . . .
C8 C 0.4878(3) 0.1174(2) 0.1700(2) 0.0431(8) Uani 1 1 d . . . . .
H8 H 0.536224 0.106460 0.145388 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5279(3) 0.17565(19) 0.2322(2) 0.0409(7) Uani 1 1 d . . . . .
C10 C 0.6473(3) 0.2199(2) 0.2613(2) 0.0455(8) Uani 1 1 d . . . . .
C11 C 0.6135(3) 0.30245(19) 0.3592(2) 0.0426(8) Uani 1 1 d . . . . .
C12 C 0.4960(3) 0.25581(18) 0.33062(19) 0.0383(7) Uani 1 1 d . . . . .
C13 C 0.4270(3) 0.27248(18) 0.36686(19) 0.0395(7) Uani 1 1 d . . . . .
H13 H 0.455368 0.313370 0.410064 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3156(3) 0.22935(18) 0.34012(18) 0.0373(7) Uani 1 1 d . . . . .
H14 H 0.268626 0.241865 0.365478 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2700(3) 0.16806(17) 0.27711(17) 0.0329(6) Uani 1 1 d . . . . .
C16 C 0.1523(3) 0.12299(17) 0.24841(17) 0.0327(6) Uani 1 1 d . . . . .
C17 C 0.0700(3) 0.14170(17) 0.27277(17) 0.0346(6) Uani 1 1 d . . . . .
C18 C -0.0367(3) 0.09324(18) 0.25184(18) 0.0375(7) Uani 1 1 d . . . . .
H18 H -0.088675 0.107506 0.271616 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0671(3) 0.02527(19) 0.20298(18) 0.0374(7) Uani 1 1 d . . . . .
C20 C -0.1780(3) -0.02660(19) 0.18586(19) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.0071(3) 0.00509(17) 0.16982(17) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.1176(3) 0.05440(17) 0.19203(16) 0.0316(6) Uani 1 1 d . . . . .
C23 C 0.3421(3) 0.14774(17) 0.24085(17) 0.0334(6) Uani 1 1 d . . . . .
C24 C 0.4550(3) 0.19337(18) 0.26798(18) 0.0359(7) Uani 1 1 d . . . . .
C25 C 0.8026(3) 0.3238(2) 0.3566(2) 0.0484(9) Uani 1 1 d . . . . .
H25C H 0.814857 0.374557 0.382559 0.058 Uiso 1 1 calc R U . . .
H25D H 0.838582 0.319387 0.321199 0.058 Uiso 1 1 calc R U . . .
C26 C 0.8529(3) 0.29718(19) 0.4050(2) 0.0453(9) Uani 1 1 d . . . . .
C27 C 0.8505(3) 0.3211(2) 0.4725(2) 0.0454(8) Uani 1 1 d . . . . .
H27 H 0.823625 0.358165 0.489568 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8865(3) 0.2916(2) 0.5141(2) 0.0473(9) Uani 1 1 d . . . . .
H28 H 0.884590 0.308837 0.559732 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9263(3) 0.23609(19) 0.4902(2) 0.0434(8) Uani 1 1 d . . . . .
C30 C 0.9344(3) 0.2154(2) 0.4248(2) 0.0470(9) Uani 1 1 d . . . . .
H30 H 0.965404 0.180293 0.408633 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8978(3) 0.2453(2) 0.3825(2) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.903623 0.230180 0.337790 0.055 Uiso 1 1 calc R U . . .
C32 C 0.9492(3) 0.1967(2) 0.5321(2) 0.0451(8) Uani 1 1 d . . . . .
H32A H 1.002998 0.174636 0.519453 0.054 Uiso 1 1 calc R U . . .
H32B H 0.981432 0.230068 0.581870 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7834(3) 0.15737(18) 0.56181(17) 0.0352(7) Uani 1 1 d . . . . .
C34 C 0.6695(3) 0.10604(17) 0.54033(16) 0.0318(6) Uani 1 1 d . . . . .
C35 C 0.6058(3) 0.12072(16) 0.58065(16) 0.0317(6) Uani 1 1 d . . . . .
H35 H 0.636595 0.161797 0.623806 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4954(3) 0.07544(16) 0.55863(16) 0.0308(6) Uani 1 1 d . . . . .
C37 C 0.4453(3) 0.01407(16) 0.49570(16) 0.0291(6) Uani 1 1 d . . . . .
C38 C 0.3264(3) -0.03072(17) 0.46756(16) 0.0321(6) Uani 1 1 d . . . . .
C39 C 0.2504(3) -0.00952(19) 0.49579(17) 0.0382(7) Uani 1 1 d . . . . .
H39 H 0.274773 0.035708 0.534054 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1382(3) -0.0534(2) 0.46909(19) 0.0448(8) Uani 1 1 d . . . . .
H40 H 0.087823 -0.037456 0.489313 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1006(3) -0.1188(2) 0.41435(18) 0.0401(7) Uani 1 1 d . . . . .
C42 C -0.0181(3) -0.1640(2) 0.38765(19) 0.0456(8) Uani 1 1 d . . . . .
C43 C 0.0142(3) -0.25389(19) 0.29449(19) 0.0399(7) Uani 1 1 d . . . . .
C44 C 0.1338(3) -0.20854(18) 0.32410(17) 0.0360(7) Uani 1 1 d . . . . .
C45 C 0.2046(3) -0.23211(17) 0.29379(17) 0.0364(7) Uani 1 1 d . . . . .
H45 H 0.177663 -0.277785 0.255819 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3166(3) -0.18917(17) 0.31851(17) 0.0339(6) Uani 1 1 d . . . . .
C47 C 0.3606(3) -0.12023(17) 0.37284(16) 0.0317(6) Uani 1 1 d . . . . .
C48 C 0.4746(3) -0.07042(17) 0.39441(16) 0.0312(6) Uani 1 1 d . . . . .
C49 C 0.5442(3) -0.08285(17) 0.35634(17) 0.0359(7) Uani 1 1 d . . . . .
H49 H 0.517508 -0.125339 0.314665 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6520(3) -0.03498(19) 0.37729(18) 0.0393(7) Uani 1 1 d . . . . .
H50 H 0.696978 -0.044919 0.349721 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6933(3) 0.02692(18) 0.43816(17) 0.0350(7) Uani 1 1 d . . . . .
C52 C 0.8059(3) 0.0771(2) 0.45769(19) 0.0415(8) Uani 1 1 d . . . . .
C53 C 0.6258(3) 0.04219(17) 0.47812(16) 0.0304(6) Uani 1 1 d . . . . .
C54 C 0.5147(3) -0.00462(16) 0.45643(16) 0.0296(6) Uani 1 1 d . . . . .
C55 C 0.2879(3) -0.09765(17) 0.40749(16) 0.0311(6) Uani 1 1 d . . . . .
C56 C 0.1741(3) -0.14167(18) 0.38256(17) 0.0343(7) Uani 1 1 d . . . . .
C57 C -0.1747(3) -0.2708(2) 0.2985(2) 0.0483(9) Uani 1 1 d . . . . .
H57A H -0.208072 -0.263867 0.335284 0.058 Uiso 1 1 calc R U . . .
H57B H -0.188023 -0.321967 0.274254 0.058 Uiso 1 1 calc R U . . .
C58 C -0.2273(3) -0.24642(19) 0.24824(19) 0.0421(8) Uani 1 1 d . . . . .
C59 C -0.2632(3) -0.1889(2) 0.2712(2) 0.0461(9) Uani 1 1 d . . . . .
H59 H -0.263587 -0.169330 0.317156 0.055 Uiso 1 1 calc R U . . .
C60 C -0.2977(3) -0.1611(2) 0.2273(2) 0.0459(9) Uani 1 1 d . . . . .
H60 H -0.322700 -0.122838 0.243005 0.055 Uiso 1 1 calc R U . . .
C61 C -0.2965(3) -0.18850(19) 0.15963(19) 0.0414(8) Uani 1 1 d . . . . .
C62 C -0.2684(3) -0.24797(19) 0.13617(18) 0.0406(8) Uani 1 1 d . . . . .
H62 H -0.273220 -0.269509 0.089292 0.049 Uiso 1 1 calc R U . . .
C63 C -0.2334(3) -0.27676(19) 0.17983(19) 0.0427(8) Uani 1 1 d . . . . .
H63 H -0.213570 -0.317231 0.162879 0.051 Uiso 1 1 calc R U . . .
C64 C -0.3147(3) -0.1498(2) 0.1172(2) 0.0428(8) Uani 1 1 d . . . . .
H64A H -0.345538 -0.183668 0.067580 0.051 Uiso 1 1 calc R U . . .
H64B H -0.368674 -0.127227 0.128248 0.051 Uiso 1 1 calc R U . . .
C65 C 0.2743(3) 0.0202(2) 0.02259(19) 0.0478(9) Uani 1 1 d . . . . .
C66 C 0.2358(4) -0.0414(3) -0.0397(2) 0.0604(11) Uani 1 1 d . . . . .
H66 H 0.257639 -0.080478 -0.042400 0.073 Uiso 1 1 calc R U . . .
C67 C 0.1652(5) -0.0437(3) -0.0968(3) 0.0777(15) Uani 1 1 d . . . . .
H67 H 0.137688 -0.085416 -0.139287 0.093 Uiso 1 1 calc R U . . .
C68 C 0.1333(5) 0.0127(4) -0.0942(3) 0.0784(15) Uani 1 1 d . . . . .
H68 H 0.085122 0.009935 -0.134583 0.094 Uiso 1 1 calc R U . . .
C69 C 0.1723(5) 0.0739(3) -0.0319(3) 0.0671(12) Uani 1 1 d . . . . .
C70 C 0.2425(4) 0.0771(2) 0.0271(2) 0.0521(9) Uani 1 1 d . . . . .
H70 H 0.268143 0.118130 0.070022 0.062 Uiso 1 1 calc R U . . .
C71 C 0.0774(7) 0.1335(4) -0.0816(3) 0.092(2) Uani 1 1 d . . . . .
H71A H 0.005752 0.093054 -0.102252 0.111 Uiso 1 1 calc R U . . .
H71B H 0.114222 0.128653 -0.116620 0.111 Uiso 1 1 calc R U . . .
C72 C 0.0581(6) 0.2024(4) -0.0595(3) 0.0855(18) Uani 1 1 d . . . . .
H72A H 0.018939 0.205439 -0.101200 0.103 Uiso 1 1 calc R U . . .
H72B H 0.130973 0.242021 -0.036373 0.103 Uiso 1 1 calc R U . . .
C73 C -0.0082(5) 0.2124(3) -0.0112(3) 0.0772(15) Uani 1 1 d . . . . .
H73A H 0.038390 0.221412 0.034845 0.093 Uiso 1 1 calc R U . . .
H73B H -0.073054 0.168084 -0.028873 0.093 Uiso 1 1 calc R U . . .
C74 C -0.0482(6) 0.2736(4) -0.0039(4) 0.0847(17) Uani 1 1 d . . . . .
H74A H 0.017379 0.317595 0.014141 0.102 Uiso 1 1 calc R U . . .
H74B H -0.092556 0.264735 -0.050431 0.102 Uiso 1 1 calc R U . . .
C75 C -0.1163(6) 0.2862(4) 0.0418(4) 0.0897(19) Uani 1 1 d . . . . .
H75A H -0.171674 0.239847 0.030710 0.108 Uiso 1 1 calc R U . . .
H75B H -0.157429 0.315139 0.030688 0.108 Uiso 1 1 calc R U . . .
C76 C -0.0524(6) 0.3231(4) 0.1187(4) 0.0860(18) Uani 1 1 d . . . . .
H76A H 0.015771 0.362721 0.129201 0.103 Uiso 1 1 calc R U . . .
H76B H -0.098298 0.342910 0.144171 0.103 Uiso 1 1 calc R U . . .
C77 C 0.0284(4) 0.2953(2) 0.2081(3) 0.0586(10) Uani 1 1 d . . . . .
C78 C 0.0735(5) 0.3655(2) 0.2563(3) 0.0678(13) Uani 1 1 d . . . . .
H78 H 0.069489 0.401976 0.242825 0.081 Uiso 1 1 calc R U . . .
C79 C 0.1242(5) 0.3817(2) 0.3236(3) 0.0644(12) Uani 1 1 d . . . . .
H79 H 0.155725 0.430197 0.356515 0.077 Uiso 1 1 calc R U . . .
C80 C 0.1317(4) 0.3304(2) 0.3463(2) 0.0522(9) Uani 1 1 d . . . . .
H80 H 0.166269 0.342844 0.393605 0.063 Uiso 1 1 calc R U . . .
C81 C 0.0866(3) 0.26032(18) 0.2967(2) 0.0410(7) Uani 1 1 d . . . . .
C82 C 0.0365(4) 0.2421(2) 0.2286(2) 0.0511(9) Uani 1 1 d . . . . .
H82 H 0.007270 0.193768 0.195376 0.061 Uiso 1 1 calc R U . . .
O14 O 0.5444(5) -0.0533(3) 0.6952(3) 0.0675(14) Uani 0.670(5) 1 d D U P A 1
O15 O 0.4513(8) -0.3250(5) 0.4379(4) 0.103(2) Uani 0.670(5) 1 d D U P A 1
C83 C 0.4376(7) 0.0642(6) 0.6479(5) 0.0346(14) Uani 0.670(5) 1 d D U P A 1
C84 C 0.3754(7) 0.0805(5) 0.6900(5) 0.0415(16) Uani 0.670(5) 1 d D U P A 1
H84 H 0.337938 0.112040 0.688038 0.050 Uiso 0.670(5) 1 calc R U P A 1
C85 C 0.3687(6) 0.0503(4) 0.7351(4) 0.0516(14) Uani 0.670(5) 1 d D U P A 1
H85 H 0.324821 0.060594 0.763339 0.062 Uiso 0.670(5) 1 calc R U P A 1
C86 C 0.4242(6) 0.0055(4) 0.7400(4) 0.0553(14) Uani 0.670(5) 1 d D U P A 1
H86 H 0.420521 -0.014268 0.771768 0.066 Uiso 0.670(5) 1 calc R U P A 1
C87 C 0.4858(6) -0.0098(3) 0.6968(3) 0.0493(13) Uani 0.670(5) 1 d D U P A 1
C88 C 0.4928(7) 0.0188(5) 0.6502(5) 0.0412(16) Uani 0.670(5) 1 d D U P A 1
H88 H 0.534569 0.007410 0.620789 0.049 Uiso 0.670(5) 1 calc R U P A 1
C89 C 0.5343(10) -0.0964(5) 0.7290(5) 0.085(2) Uani 0.670(5) 1 d D U P A 1
H89A H 0.457387 -0.112790 0.728653 0.102 Uiso 0.670(5) 1 calc R U P A 1
H89B H 0.584644 -0.069119 0.777577 0.102 Uiso 0.670(5) 1 calc R U P A 1
C90 C 0.5641(11) -0.1603(5) 0.6922(5) 0.088(2) Uani 0.670(5) 1 d D U P A 1
H90A H 0.633961 -0.145017 0.683209 0.105 Uiso 0.670(5) 1 calc R U P A 1
H90B H 0.572761 -0.186499 0.720323 0.105 Uiso 0.670(5) 1 calc R U P A 1
C91 C 0.4667(10) -0.2066(5) 0.6245(4) 0.091(2) Uani 0.670(5) 1 d D U P A 1
H91A H 0.396332 -0.214611 0.634281 0.109 Uiso 0.670(5) 1 calc R U P A 1
H91B H 0.465148 -0.181898 0.594695 0.109 Uiso 0.670(5) 1 calc R U P A 1
C92 C 0.4770(11) -0.2776(5) 0.5872(5) 0.102(3) Uani 0.670(5) 1 d D U P A 1
H92A H 0.487731 -0.299022 0.619623 0.122 Uiso 0.670(5) 1 calc R U P A 1
H92B H 0.544103 -0.269090 0.574000 0.122 Uiso 0.670(5) 1 calc R U P A 1
C93 C 0.3769(10) -0.3311(6) 0.5222(5) 0.097(2) Uani 0.670(5) 1 d D U P A 1
H93A H 0.382892 -0.378520 0.507984 0.116 Uiso 0.670(5) 1 calc R U P A 1
H93B H 0.308601 -0.334347 0.534118 0.116 Uiso 0.670(5) 1 calc R U P A 1
C94 C 0.3647(8) -0.3135(7) 0.4609(6) 0.095(2) Uani 0.670(5) 1 d D U P A 1
H94A H 0.292077 -0.344877 0.424053 0.114 Uiso 0.670(5) 1 calc R U P A 1
H94B H 0.370853 -0.263508 0.475142 0.114 Uiso 0.670(5) 1 calc R U P A 1
O514 O 0.4608(12) -0.0694(7) 0.7003(7) 0.084(3) Uani 0.330(5) 1 d D U P A 2
O515 O 0.3875(14) -0.3615(13) 0.4062(11) 0.126(4) Uani 0.330(5) 1 d D U P A 2
C583 C 0.4123(19) 0.0626(13) 0.6440(12) 0.0346(14) Uani 0.330(5) 1 d D U P A 2
C584 C 0.3420(15) 0.0810(10) 0.6789(10) 0.045(3) Uani 0.330(5) 1 d D U P A 2
H584 H 0.313215 0.115910 0.675428 0.054 Uiso 0.330(5) 1 calc R U P A 2
C585 C 0.3141(16) 0.0480(7) 0.7190(8) 0.062(3) Uani 0.330(5) 1 d D U P A 2
H585 H 0.263386 0.059107 0.741695 0.074 Uiso 0.330(5) 1 calc R U P A 2
C586 C 0.3583(14) -0.0010(8) 0.7268(8) 0.067(3) Uani 0.330(5) 1 d D U P A 2
H586 H 0.341155 -0.022063 0.756024 0.081 Uiso 0.330(5) 1 calc R U P A 2
C587 C 0.4282(14) -0.0183(8) 0.6909(8) 0.064(2) Uani 0.330(5) 1 d D U P A 2
C588 C 0.4589(15) 0.0137(10) 0.6499(10) 0.042(3) Uani 0.330(5) 1 d D U P A 2
H588 H 0.509442 0.002637 0.627094 0.051 Uiso 0.330(5) 1 calc R U P A 2
C589 C 0.5162(19) -0.0972(12) 0.6576(12) 0.087(3) Uani 0.330(5) 1 d D U P A 2
H58A H 0.584069 -0.060369 0.663030 0.105 Uiso 0.330(5) 1 calc R U P A 2
H58B H 0.468162 -0.123468 0.608438 0.105 Uiso 0.330(5) 1 calc R U P A 2
C590 C 0.543(3) -0.1467(15) 0.6882(14) 0.101(4) Uani 0.330(5) 1 d D U P A 2
H59A H 0.474343 -0.177281 0.689617 0.121 Uiso 0.330(5) 1 calc R U P A 2
H59B H 0.596859 -0.118892 0.735738 0.121 Uiso 0.330(5) 1 calc R U P A 2
C591 C 0.5911(19) -0.1921(11) 0.6405(9) 0.098(4) Uani 0.330(5) 1 d D U P A 2
H59C H 0.650829 -0.160030 0.633700 0.117 Uiso 0.330(5) 1 calc R U P A 2
H59D H 0.625184 -0.216736 0.663810 0.117 Uiso 0.330(5) 1 calc R U P A 2
C592 C 0.508(2) -0.2474(13) 0.5697(11) 0.115(6) Uani 0.330(5) 1 d D U P A 2
H59E H 0.491852 -0.221430 0.542402 0.138 Uiso 0.330(5) 1 calc R U P A 2
H59F H 0.438060 -0.267375 0.577121 0.138 Uiso 0.330(5) 1 calc R U P A 2
C593 C 0.531(2) -0.3109(12) 0.5235(12) 0.122(6) Uani 0.330(5) 1 d D U P A 2
H59G H 0.565042 -0.329600 0.553811 0.147 Uiso 0.330(5) 1 calc R U P A 2
H59H H 0.588152 -0.291658 0.506115 0.147 Uiso 0.330(5) 1 calc R U P A 2
C594 C 0.438(2) -0.3749(11) 0.4608(10) 0.102(4) Uani 0.330(5) 1 d D U P A 2
H59I H 0.468752 -0.411827 0.442259 0.122 Uiso 0.330(5) 1 calc R U P A 2
H59J H 0.379548 -0.394779 0.477164 0.122 Uiso 0.330(5) 1 calc R U P A 2
C95 C 0.4467(8) -0.3201(5) 0.3789(4) 0.105(2) Uani 1 1 d D . . . .
C96 C 0.4020(6) -0.2755(4) 0.3594(3) 0.0848(18) Uani 1 1 d . . . . .
H96 H 0.355959 -0.255922 0.381513 0.102 Uiso 1 1 calc R U . . .
C97 C 0.4258(3) -0.26050(19) 0.3076(2) 0.0445(7) Uani 1 1 d . . . . .
C98 C 0.4954(3) -0.28615(19) 0.2753(2) 0.0450(8) Uani 1 1 d . . . . .
H98 H 0.510598 -0.274605 0.239876 0.054 Uiso 1 1 calc R U . . .
C99 C 0.5420(3) -0.3287(2) 0.2956(3) 0.0605(10) Uani 1 1 d . . . . .
H99 H 0.589703 -0.346723 0.274068 0.073 Uiso 1 1 calc R U . . .
C100 C 0.5189(7) -0.3454(4) 0.3482(4) 0.096(2) Uani 1 1 d . . . . .
H100 H 0.552253 -0.373788 0.362828 0.115 Uiso 1 1 calc R U . . .
C101 C 0.2224(3) -0.04091(17) 0.27745(16) 0.0304(6) Uani 1 1 d . . . . .
C102 C 0.3267(3) -0.02751(16) 0.26647(16) 0.0296(6) Uani 1 1 d . . . . .
C103 C 0.4173(2) 0.03696(17) 0.31283(17) 0.0312(6) Uani 1 1 d . . . . .
C104 C 0.4052(3) 0.08755(16) 0.37082(17) 0.0311(6) Uani 1 1 d . . . . .
C105 C 0.3008(3) 0.07502(17) 0.38043(16) 0.0318(6) Uani 1 1 d . . . . .
C106 C 0.2088(3) 0.01153(17) 0.33346(18) 0.0324(6) Uani 1 1 d . . . . .
C107 C 0.1043(3) -0.0005(2) 0.3416(2) 0.0400(7) Uani 1 1 d . . . . .
C108 C 0.0930(3) 0.0529(2) 0.3983(2) 0.0502(9) Uani 1 1 d . . . . .
H108 H 0.022708 0.046547 0.403968 0.060 Uiso 1 1 calc R U . . .
C109 C 0.1815(4) 0.1124(2) 0.4439(2) 0.0512(10) Uani 1 1 d . . . . .
H109 H 0.171834 0.146472 0.481518 0.061 Uiso 1 1 calc R U . . .
C110 C 0.2881(3) 0.12552(18) 0.43748(19) 0.0406(7) Uani 1 1 d . . . . .
C111 C 0.3822(3) 0.18707(19) 0.4852(2) 0.0465(8) Uani 1 1 d . . . . .
H111 H 0.375394 0.220649 0.524451 0.056 Uiso 1 1 calc R U . . .
C112 C 0.4826(3) 0.19879(19) 0.4755(2) 0.0451(8) Uani 1 1 d . . . . .
H112 H 0.544048 0.240579 0.507968 0.054 Uiso 1 1 calc R U . . .
C113 C 0.4965(3) 0.14998(18) 0.41816(19) 0.0372(7) Uani 1 1 d . . . . .
C114 C 0.5997(3) 0.16145(19) 0.4055(2) 0.0420(8) Uani 1 1 d . . . . .
H114 H 0.662090 0.203072 0.437200 0.050 Uiso 1 1 calc R U . . .
C115 C 0.6102(3) 0.1140(2) 0.3492(2) 0.0432(8) Uani 1 1 d . . . . .
H115 H 0.679492 0.123445 0.341985 0.052 Uiso 1 1 calc R U . . .
C116 C 0.5194(3) 0.05044(18) 0.30075(18) 0.0355(7) Uani 1 1 d . . . . .
C117 C 0.5285(3) -0.0004(2) 0.2416(2) 0.0435(8) Uani 1 1 d . . . . .
H117 H 0.596498 0.008799 0.232875 0.052 Uiso 1 1 calc R U . . .
C118 C 0.4415(3) -0.0620(2) 0.1975(2) 0.0441(8) Uani 1 1 d . . . . .
H118 H 0.449630 -0.094592 0.158140 0.053 Uiso 1 1 calc R U . . .
C119 C 0.3382(3) -0.07865(18) 0.20919(18) 0.0359(7) Uani 1 1 d . . . . .
C120 C 0.2477(3) -0.14332(19) 0.16648(19) 0.0428(8) Uani 1 1 d . . . . .
H120 H 0.255855 -0.178399 0.128990 0.051 Uiso 1 1 calc R U . . .
C121 C 0.1487(3) -0.15681(18) 0.17757(18) 0.0396(7) Uani 1 1 d . . . . .
H121 H 0.089884 -0.201136 0.148285 0.048 Uiso 1 1 calc R U . . .
C122 C 0.1329(3) -0.10501(18) 0.23266(18) 0.0349(6) Uani 1 1 d . . . . .
C123 C 0.0292(3) -0.1158(2) 0.2433(2) 0.0422(8) Uani 1 1 d . . . . .
H123 H -0.031235 -0.159240 0.213724 0.051 Uiso 1 1 calc R U . . .
C124 C 0.0151(3) -0.0647(2) 0.2952(2) 0.0430(8) Uani 1 1 d . . . . .
H124 H -0.055718 -0.072308 0.300179 0.052 Uiso 1 1 calc R U . . .
N201 N 0.4467(3) 0.5021(2) 0.57035(18) 0.0586(10) Uani 1 1 d . . . . .
N202 N 1.3405(2) 0.73258(16) 0.92131(16) 0.0410(6) Uani 1 1 d . . . . .
N203 N 1.1946(2) 0.54059(16) 1.07113(15) 0.0389(6) Uani 1 1 d . . . . .
N204 N 0.2928(2) 0.32619(17) 0.73291(17) 0.0425(7) Uani 1 1 d . . . . .
O201 O 0.4745(3) 0.4020(2) 0.50959(19) 0.0902(15) Uani 1 1 d . . . . .
O202 O 1.3741(2) 0.64353(15) 0.84590(15) 0.0499(6) Uani 1 1 d . . . . .
O203 O 1.3049(2) 0.82084(14) 0.99731(14) 0.0475(6) Uani 1 1 d . . . . .
O204 O 0.4175(3) 0.5985(2) 0.63570(19) 0.0722(10) Uani 1 1 d . . . . .
O205 O 1.1631(2) 0.62767(15) 1.15044(14) 0.0509(7) Uani 1 1 d . . . . .
O206 O 0.2731(2) 0.42307(15) 0.80741(14) 0.0488(6) Uani 1 1 d . . . . .
O207 O 0.3137(2) 0.22893(14) 0.65958(15) 0.0525(7) Uani 1 1 d . . . . .
O208 O 1.2256(2) 0.45271(14) 0.99202(15) 0.0495(7) Uani 1 1 d . . . . .
O209 O 1.0390(2) 0.51496(13) 0.63519(13) 0.0412(5) Uani 1 1 d . . . . .
O212 O 0.7876(2) 0.77152(14) 0.80734(15) 0.0496(6) Uani 1 1 d . . . . .
O213 O 0.75140(17) 0.56124(11) 1.07667(11) 0.0324(4) Uani 1 1 d D . . . .
O215 O 0.5935(3) 0.13060(18) 0.8929(2) 0.0658(8) Uani 1 1 d D . . . .
O216 O 0.69997(17) 0.24864(11) 0.76035(11) 0.0315(4) Uani 1 1 d D . . . .
C201 C 0.5141(3) 0.4623(3) 0.5547(2) 0.0619(13) Uani 1 1 d . . . . .
C202 C 0.6333(3) 0.4971(2) 0.5957(2) 0.0504(9) Uani 1 1 d . . . . .
C203 C 0.7038(3) 0.4617(2) 0.5816(2) 0.0523(10) Uani 1 1 d . . . . .
H203 H 0.675631 0.415197 0.544762 0.063 Uiso 1 1 calc R U . . .
C204 C 0.8168(3) 0.4934(2) 0.62083(19) 0.0449(8) Uani 1 1 d . . . . .
H204 H 0.864242 0.467938 0.610171 0.054 Uiso 1 1 calc R U . . .
C205 C 0.8611(3) 0.56125(18) 0.67509(17) 0.0366(7) Uani 1 1 d . . . . .
C206 C 0.9792(3) 0.59530(17) 0.71688(17) 0.0337(6) Uani 1 1 d . . . . .
C207 C 1.0611(3) 0.57051(18) 0.69917(18) 0.0368(7) Uani 1 1 d . . . . .
C208 C 1.1683(3) 0.59635(19) 0.74424(18) 0.0381(7) Uani 1 1 d . . . . .
H208 H 1.220368 0.576410 0.730704 0.046 Uiso 1 1 calc R U . . .
C209 C 1.1992(3) 0.65131(19) 0.80906(19) 0.0379(7) Uani 1 1 d . . . . .
C210 C 1.3113(3) 0.67397(19) 0.8584(2) 0.0408(7) Uani 1 1 d . . . . .
C211 C 1.2717(3) 0.76996(19) 0.9414(2) 0.0409(7) Uani 1 1 d . . . . .
C212 C 1.1590(3) 0.74309(18) 0.89139(18) 0.0352(7) Uani 1 1 d . . . . .
C213 C 1.0856(3) 0.77516(18) 0.91000(19) 0.0372(7) Uani 1 1 d . . . . .
H213 H 1.108611 0.814276 0.954014 0.045 Uiso 1 1 calc R U . . .
C214 C 0.9785(3) 0.75032(17) 0.86457(19) 0.0358(7) Uani 1 1 d . . . . .
H214 H 0.929422 0.773300 0.877992 0.043 Uiso 1 1 calc R U . . .
C215 C 0.9407(3) 0.69272(17) 0.79986(17) 0.0329(6) Uani 1 1 d . . . . .
C216 C 0.8283(3) 0.66584(18) 0.75089(18) 0.0359(7) Uani 1 1 d . . . . .
C217 C 0.7554(3) 0.7020(2) 0.7573(2) 0.0444(8) Uani 1 1 d . . . . .
C218 C 0.6445(3) 0.6705(2) 0.7154(2) 0.0508(9) Uani 1 1 d . . . . .
H218 H 0.597207 0.696758 0.722619 0.061 Uiso 1 1 calc R U . . .
C219 C 0.6026(3) 0.6034(2) 0.6647(2) 0.0497(9) Uani 1 1 d . . . . .
C220 C 0.4824(3) 0.5691(3) 0.6231(2) 0.0571(11) Uani 1 1 d . . . . .
C221 C 0.6746(3) 0.5662(2) 0.65082(19) 0.0411(7) Uani 1 1 d . . . . .
C222 C 0.7886(3) 0.59810(19) 0.69257(17) 0.0366(7) Uani 1 1 d . . . . .
C223 C 1.0138(3) 0.65715(17) 0.78097(17) 0.0325(6) Uani 1 1 d . . . . .
C224 C 1.1242(3) 0.68399(17) 0.82725(18) 0.0343(6) Uani 1 1 d . . . . .
C225 C 1.4484(3) 0.75277(19) 0.9742(2) 0.0430(8) Uani 1 1 d . . . . .
H22A H 1.477640 0.804392 1.004858 0.052 Uiso 1 1 calc R U . . .
H22B H 1.502578 0.741918 0.951569 0.052 Uiso 1 1 calc R U . . .
C226 C 1.4321(3) 0.71175(18) 1.01596(19) 0.0409(8) Uani 1 1 d . . . . .
C227 C 1.4370(3) 0.64340(19) 0.99419(19) 0.0412(8) Uani 1 1 d . . . . .
H227 H 1.462541 0.625619 0.956815 0.049 Uiso 1 1 calc R U . . .
C228 C 1.4053(3) 0.60216(19) 1.02648(18) 0.0404(8) Uani 1 1 d . . . . .
H228 H 1.410377 0.556463 1.011362 0.048 Uiso 1 1 calc R U . . .
C229 C 1.3657(3) 0.62590(18) 1.08130(18) 0.0390(7) Uani 1 1 d . . . . .
C230 C 1.3669(3) 0.69614(19) 1.10555(18) 0.0406(8) Uani 1 1 d . . . . .
H230 H 1.345044 0.715035 1.144359 0.049 Uiso 1 1 calc R U . . .
C231 C 1.3999(3) 0.73747(19) 1.07301(19) 0.0422(8) Uani 1 1 d . . . . .
H231 H 1.400536 0.784591 1.090122 0.051 Uiso 1 1 calc R U . . .
C232 C 1.3161(3) 0.5767(2) 1.10891(19) 0.0420(8) Uani 1 1 d . . . . .
H23A H 1.351193 0.540779 1.103574 0.050 Uiso 1 1 calc R U . . .
H23B H 1.330067 0.603830 1.158699 0.050 Uiso 1 1 calc R U . . .
C233 C 1.1250(3) 0.57269(19) 1.09681(17) 0.0379(7) Uani 1 1 d . . . . .
C234 C 1.0054(3) 0.53791(17) 1.05638(17) 0.0340(6) Uani 1 1 d . . . . .
C235 C 0.9321(3) 0.56515(17) 1.08297(16) 0.0333(6) Uani 1 1 d . . . . .
H235 H 0.958259 0.604091 1.127411 0.040 Uiso 1 1 calc R U . . .
C236 C 0.8205(2) 0.53481(16) 1.04388(16) 0.0302(6) Uani 1 1 d . . . . .
C237 C 0.7784(2) 0.48177(15) 0.97597(16) 0.0286(6) Uani 1 1 d . . . . .
C238 C 0.6650(2) 0.45810(16) 0.92942(16) 0.0288(6) Uani 1 1 d . . . . .
C239 C 0.5973(3) 0.49765(17) 0.94354(17) 0.0341(6) Uani 1 1 d . . . . .
H239 H 0.625456 0.541061 0.984412 0.041 Uiso 1 1 calc R U . . .
C240 C 0.4892(3) 0.47455(17) 0.89869(17) 0.0345(6) Uani 1 1 d . . . . .
H240 H 0.445311 0.502778 0.908836 0.041 Uiso 1 1 calc R U . . .
C241 C 0.4462(3) 0.41153(18) 0.84031(17) 0.0344(6) Uani 1 1 d . . . . .
C242 C 0.3319(3) 0.38872(19) 0.79381(19) 0.0400(7) Uani 1 1 d . . . . .
C243 C 0.3535(3) 0.28303(19) 0.7135(2) 0.0411(8) Uani 1 1 d . . . . .
C244 C 0.4681(3) 0.30753(17) 0.76075(18) 0.0347(7) Uani 1 1 d . . . . .
C245 C 0.5321(3) 0.26840(16) 0.74285(17) 0.0321(6) Uani 1 1 d . . . . .
H245 H 0.501306 0.224857 0.701961 0.039 Uiso 1 1 calc R U . . .
C246 C 0.6430(2) 0.29222(16) 0.78455(16) 0.0287(6) Uani 1 1 d . . . . .
C247 C 0.6935(2) 0.35594(15) 0.84479(16) 0.0280(6) Uani 1 1 d . . . . .
C248 C 0.8125(2) 0.38686(15) 0.88653(15) 0.0272(6) Uani 1 1 d . . . . .
C249 C 0.8901(2) 0.35930(15) 0.86521(16) 0.0291(6) Uani 1 1 d . . . . .
H249 H 0.865878 0.319303 0.821682 0.035 Uiso 1 1 calc R U . . .
C250 C 1.0012(2) 0.38857(16) 0.90562(16) 0.0309(6) Uani 1 1 d . . . . .
H250 H 1.051363 0.368026 0.889754 0.037 Uiso 1 1 calc R U . . .
C251 C 1.0398(3) 0.44735(17) 0.96877(17) 0.0322(6) Uani 1 1 d . . . . .
C252 C 1.1588(3) 0.47810(18) 1.00961(18) 0.0369(7) Uani 1 1 d . . . . .
C253 C 0.9652(2) 0.47784(16) 0.99197(16) 0.0294(6) Uani 1 1 d . . . . .
C254 C 0.8515(2) 0.44886(15) 0.95107(16) 0.0274(6) Uani 1 1 d . . . . .
C255 C 0.6246(2) 0.39495(16) 0.86592(16) 0.0285(6) Uani 1 1 d . . . . .
C256 C 0.5129(3) 0.37099(17) 0.82271(17) 0.0316(6) Uani 1 1 d . . . . .
C257 C 0.1850(3) 0.3087(2) 0.6821(2) 0.0466(9) Uani 1 1 d . . . . .
H25A H 0.135292 0.325168 0.706215 0.056 Uiso 1 1 calc R U . . .
H25B H 0.149372 0.256676 0.653694 0.056 Uiso 1 1 calc R U . . .
C258 C 0.2041(3) 0.3447(2) 0.6370(2) 0.0463(9) Uani 1 1 d . . . . .
C259 C 0.2255(3) 0.3118(2) 0.5770(2) 0.0487(10) Uani 1 1 d . . . . .
H259 H 0.216546 0.263047 0.560334 0.058 Uiso 1 1 calc R U . . .
C260 C 0.2595(3) 0.3486(3) 0.5413(2) 0.0593(13) Uani 1 1 d . . . . .
H260 H 0.272980 0.324488 0.500277 0.071 Uiso 1 1 calc R U . . .
C261 C 0.2746(3) 0.4202(2) 0.5633(2) 0.0517(10) Uani 1 1 d . . . . .
C262 C 0.2469(3) 0.4525(2) 0.6218(2) 0.0519(10) Uani 1 1 d . . . . .
H262 H 0.252919 0.500701 0.637258 0.062 Uiso 1 1 calc R U . . .
C263 C 0.2109(3) 0.4152(2) 0.6570(2) 0.0477(9) Uani 1 1 d . . . . .
H263 H 0.190327 0.437721 0.695416 0.057 Uiso 1 1 calc R U . . .
C264 C 0.3256(3) 0.4646(3) 0.5313(2) 0.0625(12) Uani 1 1 d . . . . .
H26A H 0.313347 0.433926 0.482624 0.075 Uiso 1 1 calc R U . . .
H26B H 0.290110 0.499774 0.532150 0.075 Uiso 1 1 calc R U . . .
C265 C 1.0539(3) 0.5311(2) 0.58263(19) 0.0446(8) Uani 1 1 d . . . . .
C266 C 1.0450(3) 0.4743(2) 0.5236(2) 0.0522(10) Uani 1 1 d . . . . .
H266 H 1.031991 0.428390 0.521764 0.063 Uiso 1 1 calc R U . . .
C267 C 1.0557(4) 0.4864(4) 0.4684(2) 0.0724(15) Uani 1 1 d . . . . .
H267 H 1.047486 0.447994 0.427010 0.087 Uiso 1 1 calc R U . . .
C268 C 1.0779(7) 0.5533(5) 0.4715(3) 0.094(2) Uani 1 1 d . . . . .
H268 H 1.083045 0.560301 0.432098 0.113 Uiso 1 1 calc R U . . .
C269 C 1.0928(8) 0.6097(4) 0.5313(4) 0.101(2) Uani 1 1 d D . . . .
C270 C 1.0787(5) 0.5985(3) 0.5874(3) 0.0669(12) Uani 1 1 d . . . . .
H270 H 1.086027 0.636940 0.628486 0.080 Uiso 1 1 calc R U . . .
O210 O 1.1254(7) 0.6817(4) 0.5448(4) 0.150(3) Uani 1 1 d D U . . .
O211 O 1.0001(9) 0.8808(6) 0.6986(6) 0.097(3) Uani 0.471(7) 1 d D U P B 1
C271 C 1.1844(17) 0.7088(8) 0.5042(9) 0.120(4) Uani 0.471(7) 1 d D U P B 1
H27A H 1.249541 0.694418 0.504782 0.144 Uiso 0.471(7) 1 calc R U P B 1
H27B H 1.134353 0.686349 0.455682 0.144 Uiso 0.471(7) 1 calc R U P B 1
C272 C 1.2220(15) 0.7863(8) 0.5302(11) 0.123(4) Uani 0.471(7) 1 d D U P B 1
H27C H 1.273383 0.806723 0.578167 0.147 Uiso 0.471(7) 1 calc R U P B 1
H27D H 1.267205 0.798527 0.503084 0.147 Uiso 0.471(7) 1 calc R U P B 1
C273 C 1.1474(19) 0.8255(11) 0.5319(12) 0.124(4) Uani 0.471(7) 1 d D U P B 1
H27E H 1.096293 0.803291 0.483661 0.149 Uiso 0.471(7) 1 calc R U P B 1
H27F H 1.194543 0.873310 0.540394 0.149 Uiso 0.471(7) 1 calc R U P B 1
C274 C 1.0767(15) 0.8391(9) 0.5737(8) 0.099(4) Uani 0.471(7) 1 d D U P B 1
H27G H 1.062764 0.801794 0.589820 0.119 Uiso 0.471(7) 1 calc R U P B 1
H27H H 1.004441 0.831827 0.542344 0.119 Uiso 0.471(7) 1 calc R U P B 1
C275 C 1.1117(15) 0.9081(8) 0.6346(9) 0.115(4) Uani 0.471(7) 1 d D U P B 1
H27I H 1.174097 0.909948 0.669935 0.138 Uiso 0.471(7) 1 calc R U P B 1
H27J H 1.142758 0.945262 0.620673 0.138 Uiso 0.471(7) 1 calc R U P B 1
C276 C 1.0364(16) 0.9305(8) 0.6697(9) 0.102(4) Uani 0.471(7) 1 d D U P B 1
H27K H 0.971668 0.929492 0.636644 0.122 Uiso 0.471(7) 1 calc R U P B 1
H27L H 1.075081 0.979567 0.707061 0.122 Uiso 0.471(7) 1 calc R U P B 1
O411 O 0.9479(8) 0.8518(4) 0.6637(5) 0.075(2) Uani 0.529(7) 1 d D U P B 2
C471 C 1.0533(15) 0.6807(9) 0.4825(7) 0.141(5) Uani 0.529(7) 1 d D U P B 2
H47A H 1.044663 0.639918 0.439976 0.169 Uiso 0.529(7) 1 calc R U P B 2
H47B H 0.979032 0.678233 0.485386 0.169 Uiso 0.529(7) 1 calc R U P B 2
C472 C 1.1130(17) 0.7482(8) 0.4836(8) 0.131(4) Uani 0.529(7) 1 d D U P B 2
H47C H 1.060503 0.756268 0.450720 0.157 Uiso 0.529(7) 1 calc R U P B 2
H47D H 1.172185 0.741081 0.464305 0.157 Uiso 0.529(7) 1 calc R U P B 2
C473 C 1.1648(14) 0.8145(8) 0.5477(8) 0.112(4) Uani 0.529(7) 1 d D U P B 2
H47E H 1.230446 0.810456 0.574900 0.134 Uiso 0.529(7) 1 calc R U P B 2
H47F H 1.193829 0.852347 0.534042 0.134 Uiso 0.529(7) 1 calc R U P B 2
C474 C 1.1113(17) 0.8423(10) 0.5953(9) 0.116(4) Uani 0.529(7) 1 d D U P B 2
H47G H 1.172183 0.875197 0.639589 0.139 Uiso 0.529(7) 1 calc R U P B 2
H47H H 1.071776 0.801518 0.602415 0.139 Uiso 0.529(7) 1 calc R U P B 2
C475 C 1.0336(13) 0.8789(8) 0.5890(8) 0.104(3) Uani 0.529(7) 1 d D U P B 2
H47I H 0.965886 0.844764 0.549157 0.124 Uiso 0.529(7) 1 calc R U P B 2
H47J H 1.067377 0.917500 0.577493 0.124 Uiso 0.529(7) 1 calc R U P B 2
C476 C 0.9988(14) 0.9101(7) 0.6483(8) 0.092(3) Uani 0.529(7) 1 d D U P B 2
H47K H 1.063546 0.947297 0.688674 0.110 Uiso 0.529(7) 1 calc R U P B 2
H47L H 0.944699 0.931764 0.636756 0.110 Uiso 0.529(7) 1 calc R U P B 2
C277 C 0.9235(9) 0.8848(6) 0.7317(6) 0.083(3) Uani 0.471(7) 1 d DG U P B 1
C278 C 0.8689(10) 0.9325(5) 0.7414(6) 0.097(3) Uani 0.471(7) 1 d G U P B 1
H278 H 0.885676 0.968411 0.726214 0.117 Uiso 0.471(7) 1 calc R U P B 1
C279 C 0.7897(11) 0.9277(5) 0.7734(6) 0.112(3) Uani 0.471(7) 1 d G U P B 1
H279 H 0.752407 0.960355 0.780019 0.134 Uiso 0.471(7) 1 calc R U P B 1
C280 C 0.7652(10) 0.8752(5) 0.7956(6) 0.098(3) Uani 0.471(7) 1 d G U P B 1
H280 H 0.711092 0.871944 0.817454 0.118 Uiso 0.471(7) 1 calc R U P B 1
C281 C 0.8198(9) 0.8275(4) 0.7859(5) 0.067(3) Uani 0.471(7) 1 d G U P B 1
C282 C 0.8990(8) 0.8323(5) 0.7539(6) 0.069(3) Uani 0.471(7) 1 d G U P B 1
H282 H 0.936313 0.799643 0.747279 0.083 Uiso 0.471(7) 1 calc R U P B 1
C477 C 0.9087(6) 0.8685(4) 0.7172(4) 0.0551(19) Uani 0.529(7) 1 d DG U P B 2
C478 C 0.8997(6) 0.9333(4) 0.7526(4) 0.065(2) Uani 0.529(7) 1 d G U P B 2
H478 H 0.925749 0.971559 0.741640 0.079 Uiso 0.529(7) 1 calc R U P B 2
C479 C 0.8526(7) 0.9421(3) 0.8040(4) 0.076(2) Uani 0.529(7) 1 d G U P B 2
H479 H 0.846414 0.986381 0.828238 0.091 Uiso 0.529(7) 1 calc R U P B 2
C480 C 0.8145(6) 0.8861(4) 0.8200(4) 0.066(2) Uani 0.529(7) 1 d G U P B 2
H480 H 0.782277 0.892157 0.855206 0.079 Uiso 0.529(7) 1 calc R U P B 2
C481 C 0.8235(6) 0.8214(3) 0.7846(4) 0.046(2) Uani 0.529(7) 1 d G U P B 2
C482 C 0.8706(6) 0.8126(3) 0.7332(4) 0.049(2) Uani 0.529(7) 1 d G U P B 2
H482 H 0.876810 0.768286 0.708979 0.059 Uiso 0.529(7) 1 calc R U P B 2
O214 O 0.6225(6) 0.3489(3) 1.0983(4) 0.061(2) Uani 0.496(8) 1 d D U P C 1
C283 C 0.682(3) 0.5198(14) 1.098(2) 0.0350(18) Uani 0.496(8) 1 d D U P C 1
C284 C 0.6064(19) 0.5449(12) 1.1224(16) 0.037(3) Uani 0.496(8) 1 d D U P C 1
H284 H 0.600876 0.588410 1.124688 0.044 Uiso 0.496(8) 1 calc R U P C 1
C285 C 0.5384(13) 0.5032(8) 1.1438(9) 0.041(3) Uani 0.496(8) 1 d D U P C 1
H285 H 0.486440 0.519479 1.161947 0.050 Uiso 0.496(8) 1 calc R U P C 1
C286 C 0.5433(8) 0.4387(7) 1.1396(5) 0.044(2) Uani 0.496(8) 1 d D U P C 1
H286 H 0.497260 0.412021 1.155807 0.052 Uiso 0.496(8) 1 calc R U P C 1
C287 C 0.6166(8) 0.4144(4) 1.1113(5) 0.046(2) Uani 0.496(8) 1 d D U P C 1
C288 C 0.6865(8) 0.4543(6) 1.0893(6) 0.038(2) Uani 0.496(8) 1 d D U P C 1
H288 H 0.735740 0.436926 1.068892 0.046 Uiso 0.496(8) 1 calc R U P C 1
C289 C 0.5466(11) 0.3037(6) 1.1162(7) 0.073(3) Uani 0.496(8) 1 d D U P C 1
H28A H 0.469083 0.294064 1.090250 0.088 Uiso 0.496(8) 1 calc R U P C 1
H28B H 0.558773 0.327019 1.166174 0.088 Uiso 0.496(8) 1 calc R U P C 1
C290 C 0.5680(13) 0.2347(6) 1.0977(6) 0.071(3) Uani 0.496(8) 1 d D U P C 1
H29A H 0.648512 0.246549 1.118201 0.086 Uiso 0.496(8) 1 calc R U P C 1
H29B H 0.529806 0.208115 1.119489 0.086 Uiso 0.496(8) 1 calc R U P C 1
C291 C 0.5313(11) 0.1860(5) 1.0211(6) 0.060(3) Uani 0.496(8) 1 d D U P C 1
H29C H 0.452810 0.177379 0.998457 0.072 Uiso 0.496(8) 1 calc R U P C 1
H29D H 0.576808 0.208614 0.999439 0.072 Uiso 0.496(8) 1 calc R U P C 1
C292 C 0.5446(8) 0.1168(4) 1.0118(5) 0.055(2) Uani 0.496(8) 1 d D U P C 1
H29E H 0.503309 0.097477 1.037279 0.067 Uiso 0.496(8) 1 calc R U P C 1
H29F H 0.623959 0.127010 1.034095 0.067 Uiso 0.496(8) 1 calc R U P C 1
C293 C 0.5072(14) 0.0589(6) 0.9387(7) 0.060(3) Uani 0.496(8) 1 d D U P C 1
H29G H 0.490918 0.012340 0.940115 0.072 Uiso 0.496(8) 1 calc R U P C 1
H29H H 0.437358 0.058685 0.911316 0.072 Uiso 0.496(8) 1 calc R U P C 1
C294 C 0.5905(12) 0.0667(6) 0.9027(8) 0.061(3) Uani 0.496(8) 1 d D U P C 1
H29I H 0.664261 0.073075 0.931427 0.074 Uiso 0.496(8) 1 calc R U P C 1
H29J H 0.566445 0.024624 0.857732 0.074 Uiso 0.496(8) 1 calc R U P C 1
O414 O 0.7082(8) 0.3711(5) 1.1418(5) 0.080(3) Uani 0.504(8) 1 d D U P C 2
C483 C 0.696(3) 0.5151(14) 1.099(2) 0.0350(18) Uani 0.504(8) 1 d D U P C 2
C484 C 0.612(2) 0.5316(13) 1.1215(18) 0.041(4) Uani 0.504(8) 1 d D U P C 2
H484 H 0.594448 0.570580 1.119081 0.049 Uiso 0.504(8) 1 calc R U P C 2
C485 C 0.5549(16) 0.4900(11) 1.1474(12) 0.055(4) Uani 0.504(8) 1 d D U P C 2
H485 H 0.497622 0.501502 1.162790 0.066 Uiso 0.504(8) 1 calc R U P C 2
C486 C 0.5775(12) 0.4323(9) 1.1518(9) 0.066(4) Uani 0.504(8) 1 d D U P C 2
H486 H 0.533599 0.402354 1.166295 0.079 Uiso 0.504(8) 1 calc R U P C 2
C487 C 0.6670(10) 0.4206(6) 1.1340(7) 0.063(3) Uani 0.504(8) 1 d D U P C 2
C488 C 0.7266(9) 0.4619(7) 1.1087(7) 0.046(3) Uani 0.504(8) 1 d D U P C 2
H488 H 0.788827 0.453572 1.097866 0.055 Uiso 0.504(8) 1 calc R U P C 2
C489 C 0.6528(10) 0.3243(6) 1.1668(6) 0.081(3) Uani 0.504(8) 1 d D U P C 2
H48A H 0.627068 0.350958 1.203103 0.098 Uiso 0.504(8) 1 calc R U P C 2
H48B H 0.705671 0.306431 1.187449 0.098 Uiso 0.504(8) 1 calc R U P C 2
C490 C 0.5554(10) 0.2626(6) 1.1091(7) 0.074(3) Uani 0.504(8) 1 d D U P C 2
H49A H 0.511424 0.280292 1.081826 0.088 Uiso 0.504(8) 1 calc R U P C 2
H49B H 0.507165 0.238853 1.128783 0.088 Uiso 0.504(8) 1 calc R U P C 2
C491 C 0.5927(9) 0.2087(6) 1.0615(7) 0.069(3) Uani 0.504(8) 1 d D U P C 2
H49C H 0.643316 0.232313 1.042854 0.082 Uiso 0.504(8) 1 calc R U P C 2
H49D H 0.632759 0.188413 1.087573 0.082 Uiso 0.504(8) 1 calc R U P C 2
C492 C 0.4909(9) 0.1504(6) 1.0030(7) 0.073(3) Uani 0.504(8) 1 d D U P C 2
H49E H 0.463356 0.169456 0.971083 0.088 Uiso 0.504(8) 1 calc R U P C 2
H49F H 0.432473 0.137991 1.022491 0.088 Uiso 0.504(8) 1 calc R U P C 2
C493 C 0.5070(10) 0.0828(6) 0.9616(8) 0.072(3) Uani 0.504(8) 1 d D U P C 2
H49G H 0.518223 0.058153 0.990977 0.086 Uiso 0.504(8) 1 calc R U P C 2
H49H H 0.437787 0.051249 0.921862 0.086 Uiso 0.504(8) 1 calc R U P C 2
C494 C 0.6023(9) 0.0923(6) 0.9345(6) 0.055(3) Uani 0.504(8) 1 d D U P C 2
H49I H 0.673155 0.118649 0.973761 0.066 Uiso 0.504(8) 1 calc R U P C 2
H49J H 0.602729 0.045062 0.906189 0.066 Uiso 0.504(8) 1 calc R U P C 2
C295 C 0.6592(4) 0.1397(2) 0.8542(3) 0.0561(10) Uani 1 1 d D . . . .
C296 C 0.7322(5) 0.1050(3) 0.8394(4) 0.0755(15) Uani 1 1 d . . . . .
H296 H 0.742010 0.072632 0.857629 0.091 Uiso 1 1 calc R U . . .
C297 C 0.7900(5) 0.1186(3) 0.7978(4) 0.0784(17) Uani 1 1 d . . . . .
H297 H 0.839063 0.094454 0.787289 0.094 Uiso 1 1 calc R U . . .
C298 C 0.7793(3) 0.1662(2) 0.7708(3) 0.0543(10) Uani 1 1 d . . . . .
H298 H 0.819269 0.174446 0.741899 0.065 Uiso 1 1 calc R U . . .
C299 C 0.7076(3) 0.20140(16) 0.78772(18) 0.0361(7) Uani 1 1 d D . . . .
C300 C 0.6484(3) 0.18912(18) 0.8292(2) 0.0398(7) Uani 1 1 d . . . . .
H300 H 0.600678 0.214117 0.840605 0.048 Uiso 1 1 calc R U . . .
C301 C 0.7217(2) 0.47468(17) 0.76413(16) 0.0301(6) Uani 1 1 d . . . . .
C302 C 0.8230(2) 0.46190(16) 0.77053(15) 0.0286(6) Uani 1 1 d . . . . .
C303 C 0.9205(2) 0.51185(16) 0.82742(16) 0.0294(6) Uani 1 1 d . . . . .
C304 C 0.9156(2) 0.57191(16) 0.87971(16) 0.0288(6) Uani 1 1 d . . . . .
C305 C 0.8143(3) 0.58437(16) 0.87350(16) 0.0300(6) Uani 1 1 d . . . . .
C306 C 0.7183(2) 0.53679(17) 0.81498(16) 0.0294(6) Uani 1 1 d . . . . .
C307 C 0.6185(3) 0.55053(17) 0.80697(17) 0.0338(6) Uani 1 1 d . . . . .
C308 C 0.6175(3) 0.61337(19) 0.85844(18) 0.0382(7) Uani 1 1 d . . . . .
H308 H 0.551900 0.623998 0.852880 0.046 Uiso 1 1 calc R U . . .
C309 C 0.7092(3) 0.65834(18) 0.91544(19) 0.0379(7) Uani 1 1 d . . . . .
H309 H 0.706053 0.699374 0.949159 0.045 Uiso 1 1 calc R U . . .
C310 C 0.8099(3) 0.64476(17) 0.92523(16) 0.0326(6) Uani 1 1 d . . . . .
C311 C 0.9066(3) 0.69007(18) 0.98444(18) 0.0385(7) Uani 1 1 d . . . . .
H311 H 0.904109 0.729929 1.020072 0.046 Uiso 1 1 calc R U . . .
C312 C 1.0024(3) 0.67716(19) 0.99075(19) 0.0401(7) Uani 1 1 d . . . . .
H312 H 1.065264 0.707844 1.031173 0.048 Uiso 1 1 calc R U . . .
C313 C 1.0110(3) 0.61854(17) 0.93806(18) 0.0351(7) Uani 1 1 d . . . . .
C314 C 1.1119(3) 0.60622(18) 0.94196(19) 0.0375(7) Uani 1 1 d . . . . .
H314 H 1.176659 0.637891 0.980829 0.045 Uiso 1 1 calc R U . . .
C315 C 1.1174(3) 0.54974(19) 0.8909(2) 0.0388(7) Uani 1 1 d . . . . .
H315 H 1.186293 0.543309 0.894350 0.047 Uiso 1 1 calc R U . . .
C316 C 1.0221(3) 0.50053(17) 0.83291(17) 0.0323(6) Uani 1 1 d . . . . .
C317 C 1.0235(3) 0.43882(18) 0.78032(17) 0.0345(6) Uani 1 1 d . . . . .
H317 H 1.091675 0.431634 0.782617 0.041 Uiso 1 1 calc R U . . .
C318 C 0.9301(3) 0.39027(18) 0.72724(17) 0.0358(7) Uani 1 1 d . . . . .
H318 H 0.933343 0.348921 0.694007 0.043 Uiso 1 1 calc R U . . .
C319 C 0.8266(3) 0.40049(17) 0.72060(17) 0.0331(6) Uani 1 1 d . . . . .
C320 C 0.7280(3) 0.35094(18) 0.66597(18) 0.0383(7) Uani 1 1 d . . . . .
H320 H 0.729156 0.308648 0.632930 0.046 Uiso 1 1 calc R U . . .
C321 C 0.6301(3) 0.3629(2) 0.65980(18) 0.0407(7) Uani 1 1 d . . . . .
H321 H 0.564867 0.328693 0.622540 0.049 Uiso 1 1 calc R U . . .
C322 C 0.6248(3) 0.42531(18) 0.70789(17) 0.0352(7) Uani 1 1 d . . . . .
C323 C 0.5256(3) 0.4402(2) 0.70189(18) 0.0391(7) Uani 1 1 d . . . . .
H323 H 0.459857 0.407363 0.664273 0.047 Uiso 1 1 calc R U . . .
C324 C 0.5232(3) 0.50108(19) 0.74934(18) 0.0389(7) Uani 1 1 d . . . . .
H324 H 0.456319 0.510204 0.743395 0.047 Uiso 1 1 calc R U . . .
C1A C 0.2304(4) 0.2582(3) 0.8444(3) 0.0614(11) Uani 1 1 d . . . . .
C2A C 0.2833(4) 0.3182(2) 0.9038(2) 0.0567(10) Uani 1 1 d . . . . .
H2A H 0.247767 0.351363 0.916736 0.068 Uiso 1 1 calc R U . . .
C3A C 0.3868(5) 0.3329(3) 0.9460(3) 0.0676(12) Uani 1 1 d . . . . .
H3A H 0.423130 0.376035 0.987218 0.081 Uiso 1 1 calc R U . . .
C4A C 0.4395(5) 0.2828(3) 0.9277(3) 0.0634(11) Uani 1 1 d . . . . .
H4A H 0.511347 0.291745 0.956295 0.076 Uiso 1 1 calc R U . . .
C5A C 0.3841(4) 0.2216(3) 0.8679(3) 0.0600(11) Uani 1 1 d . . . . .
H5A H 0.417910 0.187401 0.855345 0.072 Uiso 1 1 calc R U . . .
C6A C 0.2779(4) 0.2076(3) 0.8241(3) 0.0619(11) Uani 1 1 d . . . . .
H6A H 0.240393 0.165084 0.782384 0.074 Uiso 1 1 calc R U . . .
Cl1A Cl 0.09815(11) 0.24114(8) 0.79170(7) 0.0757(3) Uani 1 1 d . . . . .
C1B C 0.9183(3) 1.03021(17) 0.58525(18) 0.0672(12) Uani 1 1 d G . . . .
C2B C 0.8628(4) 0.9663(2) 0.52590(16) 0.0831(16) Uani 1 1 d G . . . .
H2B H 0.895755 0.953119 0.491458 0.100 Uiso 1 1 calc R U . . .
C3B C 0.7592(3) 0.92177(17) 0.51694(17) 0.089(2) Uani 1 1 d G . . . .
H3B H 0.721312 0.878109 0.476375 0.107 Uiso 1 1 calc R U . . .
C4B C 0.7110(3) 0.9411(2) 0.5673(2) 0.0875(18) Uani 1 1 d G . . . .
H4B H 0.640203 0.910640 0.561212 0.105 Uiso 1 1 calc R U . . .
C5B C 0.7665(3) 1.0050(2) 0.6267(2) 0.0788(15) Uani 1 1 d G . . . .
H5B H 0.733537 1.018182 0.661130 0.095 Uiso 1 1 calc R U . . .
C6B C 0.8701(3) 1.04953(16) 0.63565(15) 0.084(2) Uani 1 1 d G . . . .
H6B H 0.907981 1.093193 0.676214 0.101 Uiso 1 1 calc R U . . .
Cl1B Cl 1.04732(13) 1.08671(8) 0.59975(8) 0.0765(3) Uani 1 1 d . . . . .
C1E C 0.2919(5) 0.8040(3) 0.7722(3) 0.0609(19) Uani 0.685(5) 1 d G U P D 1
C2E C 0.3648(6) 0.8592(3) 0.8353(4) 0.069(3) Uani 0.685(5) 1 d G U P D 1
H2E H 0.344585 0.898104 0.858127 0.083 Uiso 0.685(5) 1 calc R U P D 1
C3E C 0.4671(6) 0.8576(4) 0.8648(3) 0.073(3) Uani 0.685(5) 1 d G U P D 1
H3E H 0.516894 0.895328 0.907911 0.087 Uiso 0.685(5) 1 calc R U P D 1
C4E C 0.4966(5) 0.8007(5) 0.8314(4) 0.084(3) Uani 0.685(5) 1 d G U P D 1
H4E H 0.566570 0.799623 0.851593 0.101 Uiso 0.685(5) 1 calc R U P D 1
C5E C 0.4238(6) 0.7455(3) 0.7684(4) 0.082(3) Uani 0.685(5) 1 d G U P D 1
H5E H 0.443937 0.706692 0.745491 0.098 Uiso 0.685(5) 1 calc R U P D 1
C6E C 0.3214(5) 0.7472(3) 0.7388(3) 0.069(3) Uani 0.685(5) 1 d G U P D 1
H6E H 0.271626 0.709466 0.695706 0.083 Uiso 0.685(5) 1 calc R U P D 1
Cl1E Cl 0.16405(17) 0.80549(12) 0.73729(10) 0.0775(7) Uani 0.685(5) 1 d . U P D
1
C1F C 0.4461(13) 0.7965(9) 0.8155(7) 0.070(4) Uani 0.315(5) 1 d G U P D 2
C2F C 0.3741(16) 0.7531(8) 0.7481(7) 0.073(5) Uani 0.315(5) 1 d G U P D 2
H2F H 0.387248 0.713164 0.719808 0.088 Uiso 0.315(5) 1 calc R U P D 2
C3F C 0.2829(14) 0.7679(10) 0.7221(7) 0.093(6) Uani 0.315(5) 1 d G U P D 2
H3F H 0.233756 0.738224 0.676015 0.112 Uiso 0.315(5) 1 calc R U P D 2
C4F C 0.2637(13) 0.8263(11) 0.7635(10) 0.093(6) Uani 0.315(5) 1 d G U P D 2
H4F H 0.201409 0.836491 0.745671 0.111 Uiso 0.315(5) 1 calc R U P D 2
C5F C 0.3357(17) 0.8698(9) 0.8308(10) 0.094(7) Uani 0.315(5) 1 d G U P D 2
H5F H 0.322555 0.909698 0.859119 0.113 Uiso 0.315(5) 1 calc R U P D 2
C6F C 0.4269(15) 0.8549(9) 0.8569(7) 0.074(6) Uani 0.315(5) 1 d G U P D 2
H6F H 0.476048 0.884638 0.902913 0.089 Uiso 0.315(5) 1 calc R U P D 2
Cl1F Cl 0.5581(5) 0.7844(3) 0.8477(3) 0.0862(17) Uani 0.315(5) 1 d . U P D 2
C1G C 0.7079(3) -0.0044(2) 0.0451(2) 0.0602(15) Uani 0.799(8) 1 d G U P E 1
C2G C 0.7759(4) 0.0666(2) 0.0725(2) 0.0784(19) Uani 0.799(8) 1 d G U P E 1
H2G H 0.756405 0.102571 0.101737 0.094 Uiso 0.799(8) 1 calc R U P E 1
C3G C 0.8722(4) 0.0849(3) 0.0573(3) 0.095(2) Uani 0.799(8) 1 d G U P E 1
H3G H 0.918659 0.133369 0.076060 0.114 Uiso 0.799(8) 1 calc R U P E 1
C4G C 0.9007(3) 0.0322(4) 0.0146(3) 0.100(2) Uani 0.799(8) 1 d G U P E 1
H4G H 0.966564 0.044716 0.004166 0.120 Uiso 0.799(8) 1 calc R U P E 1
C5G C 0.8328(4) -0.0387(3) -0.0129(3) 0.090(2) Uani 0.799(8) 1 d G U P E 1
H5G H 0.852215 -0.074737 -0.042051 0.108 Uiso 0.799(8) 1 calc R U P E 1
C6G C 0.7364(4) -0.0570(2) 0.0024(2) 0.0670(15) Uani 0.799(8) 1 d G U P E 1
H6G H 0.689960 -0.105537 -0.016376 0.080 Uiso 0.799(8) 1 calc R U P E 1
Cl1G Cl 0.5863(4) -0.0283(3) 0.0620(3) 0.0640(8) Uani 0.799(8) 1 d . U P E 1
C1H C 0.6754(14) 0.0049(10) 0.0495(12) 0.068(4) Uani 0.201(8) 1 d G U P E 2
C2H C 0.7264(17) 0.0766(10) 0.0953(10) 0.072(4) Uani 0.201(8) 1 d G U P E 2
H2H H 0.692801 0.098305 0.126571 0.087 Uiso 0.201(8) 1 calc R U P E 2
C3H C 0.8267(17) 0.1166(9) 0.0954(11) 0.087(4) Uani 0.201(8) 1 d G U P E 2
H3H H 0.861552 0.165621 0.126756 0.104 Uiso 0.201(8) 1 calc R U P E 2
C4H C 0.8759(14) 0.0849(12) 0.0497(12) 0.091(5) Uani 0.201(8) 1 d G U P E 2
H4H H 0.944364 0.112233 0.049764 0.109 Uiso 0.201(8) 1 calc R U P E 2
C5H C 0.8248(17) 0.0132(13) 0.0038(11) 0.090(4) Uani 0.201(8) 1 d G U P E 2
H5H H 0.858426 -0.008472 -0.027415 0.108 Uiso 0.201(8) 1 calc R U P E 2
C6H C 0.7246(17) -0.0268(9) 0.0037(10) 0.074(4) Uani 0.201(8) 1 d G U P E 2
H6H H 0.689674 -0.075789 -0.027601 0.089 Uiso 0.201(8) 1 calc R U P E 2
Cl1H Cl 0.5529(18) -0.0415(12) 0.0484(13) 0.073(4) Uani 0.201(8) 1 d . U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C20 124.7(3) . . ?
C1 N1 C64 117.4(3) . . ?
C20 N1 C64 117.7(3) . . ?
C11 N2 C10 124.4(3) . . ?
C11 N2 C25 117.1(3) . . ?
C10 N2 C25 118.1(3) . . ?
C33 N3 C52 124.4(3) . . ?
C33 N3 C32 118.1(3) . . ?
C52 N3 C32 117.3(3) . . ?
C43 N4 C42 124.6(3) . . ?
C43 N4 C57 117.9(3) . . ?
C42 N4 C57 117.1(3) . . ?
C65 O9 C7 117.9(3) . . ?
C69 O10 C71 116.7(5) . . ?
C77 O11 C76 117.6(4) . . ?
C17 O12 C81 116.4(3) . . ?
C36 O13 C583 122.8(8) . . ?
C36 O13 C83 113.8(4) . . ?
C97 O16 C46 117.0(3) . . ?
O1 C1 N1 120.4(3) . . ?
O1 C1 C2 122.5(3) . . ?
N1 C1 C2 117.2(3) . . ?
C3 C2 C21 120.3(3) . . ?
C3 C2 C1 119.1(3) . . ?
C21 C2 C1 120.5(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C22 118.9(3) . . ?
C4 C5 C6 122.6(3) . . ?
C22 C5 C6 118.4(3) . . ?
C7 C6 C23 116.9(3) . . ?
C7 C6 C5 124.4(3) . . ?
C23 C6 C5 118.7(3) . . ?
O9 C7 C8 114.6(3) . . ?
O9 C7 C6 122.9(3) . . ?
C8 C7 C6 122.4(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C24 119.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
C24 C9 C10 120.9(3) . . ?
O2 C10 N2 120.6(3) . . ?
O2 C10 C9 122.6(3) . . ?
N2 C10 C9 116.8(3) . . ?
O3 C11 N2 119.9(3) . . ?
O3 C11 C12 122.4(3) . . ?
N2 C11 C12 117.6(3) . . ?
C13 C12 C24 120.1(3) . . ?
C13 C12 C11 119.2(3) . . ?
C24 C12 C11 120.7(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C23 118.5(3) . . ?
C14 C15 C16 122.4(3) . . ?
C23 C15 C16 119.0(3) . . ?
C17 C16 C22 116.8(3) . . ?
C17 C16 C15 124.8(3) . . ?
C22 C16 C15 118.4(3) . . ?
O12 C17 C18 116.3(3) . . ?
O12 C17 C16 121.0(3) . . ?
C18 C17 C16 122.7(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C21 120.2(3) . . ?
C18 C19 C20 119.0(3) . . ?
C21 C19 C20 120.9(3) . . ?
O4 C20 N1 120.4(3) . . ?
O4 C20 C19 123.1(3) . . ?
N1 C20 C19 116.4(3) . . ?
C2 C21 C19 120.0(3) . . ?
C2 C21 C22 120.3(3) . . ?
C19 C21 C22 119.6(3) . . ?
C16 C22 C21 119.6(3) . . ?
C16 C22 C5 122.1(3) . . ?
C21 C22 C5 118.3(3) . . ?
C24 C23 C6 120.0(3) . . ?
C24 C23 C15 118.3(3) . . ?
C6 C23 C15 121.7(3) . . ?
C12 C24 C9 119.5(3) . . ?
C12 C24 C23 120.8(3) . . ?
C9 C24 C23 119.6(3) . . ?
N2 C25 C26 109.6(3) . . ?
N2 C25 H25C 109.8 . . ?
C26 C25 H25C 109.8 . . ?
N2 C25 H25D 109.8 . . ?
C26 C25 H25D 109.8 . . ?
H25C C25 H25D 108.2 . . ?
C31 C26 C27 118.4(4) . . ?
C31 C26 C25 120.4(4) . . ?
C27 C26 C25 121.1(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 C32 121.4(3) . . ?
C28 C29 C32 120.5(4) . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N3 C32 C29 108.7(3) . . ?
N3 C32 H32A 110.0 . . ?
C29 C32 H32A 110.0 . . ?
N3 C32 H32B 110.0 . . ?
C29 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
O5 C33 N3 121.3(3) . . ?
O5 C33 C34 121.6(3) . . ?
N3 C33 C34 117.2(3) . . ?
C35 C34 C53 119.7(3) . . ?
C35 C34 C33 119.6(3) . . ?
C53 C34 C33 120.7(3) . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
O13 C36 C37 122.7(3) . . ?
O13 C36 C35 114.7(3) . . ?
C37 C36 C35 122.6(3) . . ?
C36 C37 C54 117.0(3) . . ?
C36 C37 C38 124.1(3) . . ?
C54 C37 C38 119.0(3) . . ?
C39 C38 C55 119.0(3) . . ?
C39 C38 C37 122.3(3) . . ?
C55 C38 C37 118.7(3) . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C56 119.9(3) . . ?
C40 C41 C42 119.4(3) . . ?
C56 C41 C42 120.7(3) . . ?
O6 C42 N4 120.3(3) . . ?
O6 C42 C41 122.3(3) . . ?
N4 C42 C41 117.4(3) . . ?
O7 C43 N4 120.7(3) . . ?
O7 C43 C44 122.6(3) . . ?
N4 C43 C44 116.7(3) . . ?
C45 C44 C56 120.3(3) . . ?
C45 C44 C43 118.8(3) . . ?
C56 C44 C43 120.9(3) . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
O16 C46 C45 115.6(3) . . ?
O16 C46 C47 121.8(3) . . ?
C45 C46 C47 122.6(3) . . ?
C46 C47 C55 117.0(3) . . ?
C46 C47 C48 123.9(3) . . ?
C55 C47 C48 119.1(3) . . ?
C49 C48 C54 118.4(3) . . ?
C49 C48 C47 122.9(3) . . ?
C54 C48 C47 118.7(3) . . ?
C48 C49 C50 122.2(3) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C53 119.8(3) . . ?
C50 C51 C52 118.7(3) . . ?
C53 C51 C52 121.4(3) . . ?
O8 C52 N3 120.0(3) . . ?
O8 C52 C51 123.0(3) . . ?
N3 C52 C51 117.0(3) . . ?
C51 C53 C54 120.9(3) . . ?
C51 C53 C34 119.1(3) . . ?
C54 C53 C34 120.0(3) . . ?
C53 C54 C37 120.0(3) . . ?
C53 C54 C48 118.5(3) . . ?
C37 C54 C48 121.6(3) . . ?
C56 C55 C47 120.0(3) . . ?
C56 C55 C38 118.2(3) . . ?
C47 C55 C38 121.8(3) . . ?
C41 C56 C44 119.7(3) . . ?
C41 C56 C55 120.7(3) . . ?
C44 C56 C55 119.7(3) . . ?
N4 C57 C58 109.1(3) . . ?
N4 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
N4 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C63 C58 C59 119.0(4) . . ?
C63 C58 C57 120.4(3) . . ?
C59 C58 C57 120.5(3) . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 121.0(3) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C62 C61 C60 118.4(4) . . ?
C62 C61 C64 121.5(3) . . ?
C60 C61 C64 119.9(3) . . ?
C61 C62 C63 121.3(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 120.0(3) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
N1 C64 C61 109.6(3) . . ?
N1 C64 H64A 109.8 . . ?
C61 C64 H64A 109.8 . . ?
N1 C64 H64B 109.8 . . ?
C61 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
O9 C65 C70 124.1(3) . . ?
O9 C65 C66 114.5(4) . . ?
C70 C65 C66 121.4(4) . . ?
C67 C66 C65 118.1(5) . . ?
C67 C66 H66 121.0 . . ?
C65 C66 H66 121.0 . . ?
C66 C67 C68 122.0(5) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C69 119.4(5) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
O10 C69 C68 125.6(5) . . ?
O10 C69 C70 114.7(4) . . ?
C68 C69 C70 119.7(5) . . ?
C65 C70 C69 119.4(4) . . ?
C65 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
O10 C71 C72 108.2(5) . . ?
O10 C71 H71A 110.1 . . ?
C72 C71 H71A 110.1 . . ?
O10 C71 H71B 110.1 . . ?
C72 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C71 C72 C73 114.8(5) . . ?
C71 C72 H72A 108.6 . . ?
C73 C72 H72A 108.6 . . ?
C71 C72 H72B 108.6 . . ?
C73 C72 H72B 108.6 . . ?
H72A C72 H72B 107.5 . . ?
C72 C73 C74 112.5(5) . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C75 C74 C73 116.0(5) . . ?
C75 C74 H74A 108.3 . . ?
C73 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
C73 C74 H74B 108.3 . . ?
H74A C74 H74B 107.4 . . ?
C74 C75 C76 115.7(6) . . ?
C74 C75 H75A 108.4 . . ?
C76 C75 H75A 108.4 . . ?
C74 C75 H75B 108.4 . . ?
C76 C75 H75B 108.4 . . ?
H75A C75 H75B 107.4 . . ?
O11 C76 C75 109.4(5) . . ?
O11 C76 H76A 109.8 . . ?
C75 C76 H76A 109.8 . . ?
O11 C76 H76B 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.3 . . ?
O11 C77 C78 124.3(4) . . ?
O11 C77 C82 115.8(4) . . ?
C78 C77 C82 119.9(5) . . ?
C79 C78 C77 118.8(4) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 123.0(4) . . ?
C78 C79 H79 118.5 . . ?
C80 C79 H79 118.5 . . ?
C81 C80 C79 116.9(4) . . ?
C81 C80 H80 121.6 . . ?
C79 C80 H80 121.6 . . ?
C82 C81 C80 121.7(4) . . ?
C82 C81 O12 123.0(3) . . ?
C80 C81 O12 115.3(4) . . ?
C81 C82 C77 119.6(4) . . ?
C81 C82 H82 120.2 . . ?
C77 C82 H82 120.2 . . ?
C87 O14 C89 122.7(6) . . ?
C95 O15 C94 113.7(6) . . ?
C88 C83 C84 121.3(5) . . ?
C88 C83 O13 123.6(6) . . ?
C84 C83 O13 115.1(6) . . ?
C85 C84 C83 119.0(6) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C86 C85 C84 121.6(6) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C86 C87 117.7(6) . . ?
C85 C86 H86 121.1 . . ?
C87 C86 H86 121.1 . . ?
O14 C87 C88 113.4(5) . . ?
O14 C87 C86 124.6(5) . . ?
C88 C87 C86 122.0(6) . . ?
C83 C88 C87 118.4(6) . . ?
C83 C88 H88 120.8 . . ?
C87 C88 H88 120.8 . . ?
O14 C89 C90 109.1(7) . . ?
O14 C89 H89A 109.9 . . ?
C90 C89 H89A 109.9 . . ?
O14 C89 H89B 109.9 . . ?
C90 C89 H89B 109.9 . . ?
H89A C89 H89B 108.3 . . ?
C91 C90 C89 104.8(9) . . ?
C91 C90 H90A 110.8 . . ?
C89 C90 H90A 110.8 . . ?
C91 C90 H90B 110.8 . . ?
C89 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C92 C91 C90 110.5(8) . . ?
C92 C91 H91A 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C91 C92 C93 114.6(10) . . ?
C91 C92 H92A 108.6 . . ?
C93 C92 H92A 108.6 . . ?
C91 C92 H92B 108.6 . . ?
C93 C92 H92B 108.6 . . ?
H92A C92 H92B 107.6 . . ?
C94 C93 C92 115.1(9) . . ?
C94 C93 H93A 108.5 . . ?
C92 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
O15 C94 C93 105.0(8) . . ?
O15 C94 H94A 110.7 . . ?
C93 C94 H94A 110.7 . . ?
O15 C94 H94B 110.7 . . ?
C93 C94 H94B 110.7 . . ?
H94A C94 H94B 108.8 . . ?
C587 O514 C589 114.8(12) . . ?
C594 O515 C95 124.3(16) . . ?
C584 C583 C588 122.0(11) . . ?
C584 C583 O13 117.9(11) . . ?
C588 C583 O13 120.1(11) . . ?
C585 C584 C583 119.0(13) . . ?
C585 C584 H584 120.5 . . ?
C583 C584 H584 120.5 . . ?
C584 C585 C586 121.3(14) . . ?
C584 C585 H585 119.3 . . ?
C586 C585 H585 119.3 . . ?
C585 C586 C587 118.0(13) . . ?
C585 C586 H586 121.0 . . ?
C587 C586 H586 121.0 . . ?
O514 C587 C586 111.9(12) . . ?
O514 C587 C588 125.5(13) . . ?
C586 C587 C588 122.6(12) . . ?
C583 C588 C587 116.9(12) . . ?
C583 C588 H588 121.6 . . ?
C587 C588 H588 121.6 . . ?
O514 C589 C590 97.1(14) . . ?
O514 C589 H58A 112.3 . . ?
C590 C589 H58A 112.3 . . ?
O514 C589 H58B 112.3 . . ?
C590 C589 H58B 112.3 . . ?
H58A C589 H58B 109.9 . . ?
C589 C590 C591 105.9(17) . . ?
C589 C590 H59A 110.6 . . ?
C591 C590 H59A 110.6 . . ?
C589 C590 H59B 110.6 . . ?
C591 C590 H59B 110.6 . . ?
H59A C590 H59B 108.7 . . ?
C592 C591 C590 115(2) . . ?
C592 C591 H59C 108.5 . . ?
C590 C591 H59C 108.5 . . ?
C592 C591 H59D 108.5 . . ?
C590 C591 H59D 108.5 . . ?
H59C C591 H59D 107.5 . . ?
C591 C592 C593 122.3(19) . . ?
C591 C592 H59E 106.8 . . ?
C593 C592 H59E 106.8 . . ?
C591 C592 H59F 106.8 . . ?
C593 C592 H59F 106.8 . . ?
H59E C592 H59F 106.6 . . ?
C592 C593 C594 122(2) . . ?
C592 C593 H59G 106.9 . . ?
C594 C593 H59G 106.9 . . ?
C592 C593 H59H 106.9 . . ?
C594 C593 H59H 106.9 . . ?
H59G C593 H59H 106.7 . . ?
O515 C594 C593 116(2) . . ?
O515 C594 H59I 108.2 . . ?
C593 C594 H59I 108.2 . . ?
O515 C594 H59J 108.2 . . ?
C593 C594 H59J 108.2 . . ?
H59I C594 H59J 107.3 . . ?
O15 C95 C100 114.1(6) . . ?
O15 C95 C96 123.6(7) . . ?
C100 C95 C96 119.7(6) . . ?
C100 C95 O515 116.9(11) . . ?
C96 C95 O515 118.6(10) . . ?
C97 C96 C95 118.8(5) . . ?
C97 C96 H96 120.6 . . ?
C95 C96 H96 120.6 . . ?
C96 C97 O16 121.6(4) . . ?
C96 C97 C98 122.5(4) . . ?
O16 C97 C98 115.9(4) . . ?
C99 C98 C97 118.9(4) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C100 120.1(5) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C95 C100 C99 120.0(5) . . ?
C95 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C122 C101 C106 120.0(3) . . ?
C122 C101 C102 120.2(3) . . ?
C106 C101 C102 119.8(3) . . ?
C119 C102 C103 120.8(3) . . ?
C119 C102 C101 119.4(3) . . ?
C103 C102 C101 119.8(3) . . ?
C116 C103 C102 119.4(3) . . ?
C116 C103 C104 120.3(3) . . ?
C102 C103 C104 120.3(3) . . ?
C113 C104 C105 120.2(3) . . ?
C113 C104 C103 120.1(3) . . ?
C105 C104 C103 119.7(3) . . ?
C110 C105 C104 119.9(3) . . ?
C110 C105 C106 119.6(3) . . ?
C104 C105 C106 120.5(3) . . ?
C107 C106 C105 120.8(3) . . ?
C107 C106 C101 119.4(3) . . ?
C105 C106 C101 119.8(3) . . ?
C106 C107 C124 119.6(3) . . ?
C106 C107 C108 118.2(3) . . ?
C124 C107 C108 122.1(3) . . ?
C109 C108 C107 120.8(3) . . ?
C109 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C108 C109 C110 122.2(3) . . ?
C108 C109 H109 118.9 . . ?
C110 C109 H109 118.9 . . ?
C105 C110 C109 118.3(3) . . ?
C105 C110 C111 118.6(3) . . ?
C109 C110 C111 123.1(3) . . ?
C112 C111 C110 121.1(3) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C111 C112 C113 121.2(3) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 H112 119.4 . . ?
C104 C113 C112 119.0(3) . . ?
C104 C113 C114 118.4(3) . . ?
C112 C113 C114 122.7(3) . . ?
C115 C114 C113 121.4(3) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C116 121.2(3) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C103 C116 C115 118.5(3) . . ?
C103 C116 C117 119.1(3) . . ?
C115 C116 C117 122.3(3) . . ?
C118 C117 C116 121.1(3) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C117 C118 C119 121.4(3) . . ?
C117 C118 H118 119.3 . . ?
C119 C118 H118 119.3 . . ?
C120 C119 C102 118.8(3) . . ?
C120 C119 C118 123.1(3) . . ?
C102 C119 C118 118.1(3) . . ?
C121 C120 C119 121.9(3) . . ?
C121 C120 H120 119.1 . . ?
C119 C120 H120 119.1 . . ?
C120 C121 C122 120.6(3) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.7 . . ?
C101 C122 C123 119.0(3) . . ?
C101 C122 C121 119.0(3) . . ?
C123 C122 C121 122.0(3) . . ?
C124 C123 C122 121.0(3) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C123 C124 C107 120.9(3) . . ?
C123 C124 H124 119.5 . . ?
C107 C124 H124 119.5 . . ?
C220 N201 C201 124.9(3) . . ?
C220 N201 C264 118.3(4) . . ?
C201 N201 C264 116.4(4) . . ?
C210 N202 C211 125.5(3) . . ?
C210 N202 C225 117.3(3) . . ?
C211 N202 C225 117.0(3) . . ?
C233 N203 C252 124.5(3) . . ?
C233 N203 C232 118.1(3) . . ?
C252 N203 C232 117.3(3) . . ?
C242 N204 C243 124.6(3) . . ?
C242 N204 C257 117.4(3) . . ?
C243 N204 C257 117.6(3) . . ?
C265 O209 C207 118.5(3) . . ?
C481 O212 C217 113.2(4) . . ?
C217 O212 C281 116.6(5) . . ?
C283 O213 C236 119.7(7) . . ?
C483 O213 C236 111.3(7) . . ?
C295 O215 C494 125.0(6) . . ?
C295 O215 C294 109.5(5) . . ?
C299 O216 C246 116.9(2) . . ?
O201 C201 N201 120.6(4) . . ?
O201 C201 C202 122.3(4) . . ?
N201 C201 C202 117.2(4) . . ?
C203 C202 C221 120.0(3) . . ?
C203 C202 C201 119.9(4) . . ?
C221 C202 C201 120.2(4) . . ?
C202 C203 C204 120.7(4) . . ?
C202 C203 H203 119.7 . . ?
C204 C203 H203 119.7 . . ?
C205 C204 C203 121.3(4) . . ?
C205 C204 H204 119.3 . . ?
C203 C204 H204 119.3 . . ?
C204 C205 C222 119.0(3) . . ?
C204 C205 C206 122.2(3) . . ?
C222 C205 C206 118.8(3) . . ?
C207 C206 C223 117.2(3) . . ?
C207 C206 C205 124.3(3) . . ?
C223 C206 C205 118.5(3) . . ?
C208 C207 O209 114.7(3) . . ?
C208 C207 C206 123.1(3) . . ?
O209 C207 C206 122.2(3) . . ?
C209 C208 C207 119.6(3) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C208 C209 C224 120.1(3) . . ?
C208 C209 C210 118.5(3) . . ?
C224 C209 C210 121.4(3) . . ?
O202 C210 N202 121.4(3) . . ?
O202 C210 C209 122.6(3) . . ?
N202 C210 C209 116.0(3) . . ?
O203 C211 N202 120.7(3) . . ?
O203 C211 C212 123.1(3) . . ?
N202 C211 C212 116.2(3) . . ?
C213 C212 C224 120.0(3) . . ?
C213 C212 C211 118.8(3) . . ?
C224 C212 C211 121.1(3) . . ?
C212 C213 C214 120.1(3) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C213 C214 C215 122.0(3) . . ?
C213 C214 H214 119.0 . . ?
C215 C214 H214 119.0 . . ?
C214 C215 C223 118.7(3) . . ?
C214 C215 C216 122.9(3) . . ?
C223 C215 C216 118.4(3) . . ?
C217 C216 C222 116.7(3) . . ?
C217 C216 C215 124.2(3) . . ?
C222 C216 C215 119.1(3) . . ?
C218 C217 C216 122.3(3) . . ?
C218 C217 O212 115.3(3) . . ?
C216 C217 O212 122.4(3) . . ?
C219 C218 C217 121.4(4) . . ?
C219 C218 H218 119.3 . . ?
C217 C218 H218 119.3 . . ?
C218 C219 C221 119.3(3) . . ?
C218 C219 C220 120.7(4) . . ?
C221 C219 C220 120.1(4) . . ?
O204 C220 N201 120.9(4) . . ?
O204 C220 C219 121.7(4) . . ?
N201 C220 C219 117.4(4) . . ?
C219 C221 C202 120.1(3) . . ?
C219 C221 C222 119.9(3) . . ?
C202 C221 C222 120.0(3) . . ?
C221 C222 C216 119.8(3) . . ?
C221 C222 C205 118.9(3) . . ?
C216 C222 C205 121.4(3) . . ?
C224 C223 C215 118.9(3) . . ?
C224 C223 C206 119.1(3) . . ?
C215 C223 C206 122.0(3) . . ?
C212 C224 C209 119.6(3) . . ?
C212 C224 C223 120.2(3) . . ?
C209 C224 C223 120.2(3) . . ?
N202 C225 C226 109.0(3) . . ?
N202 C225 H22A 109.9 . . ?
C226 C225 H22A 109.9 . . ?
N202 C225 H22B 109.9 . . ?
C226 C225 H22B 109.9 . . ?
H22A C225 H22B 108.3 . . ?
C231 C226 C227 118.1(4) . . ?
C231 C226 C225 120.3(3) . . ?
C227 C226 C225 121.2(3) . . ?
C228 C227 C226 120.6(3) . . ?
C228 C227 H227 119.7 . . ?
C226 C227 H227 119.7 . . ?
C227 C228 C229 121.6(3) . . ?
C227 C228 H228 119.2 . . ?
C229 C228 H228 119.2 . . ?
C228 C229 C230 117.4(4) . . ?
C228 C229 C232 120.8(3) . . ?
C230 C229 C232 121.6(3) . . ?
C231 C230 C229 120.3(3) . . ?
C231 C230 H230 119.8 . . ?
C229 C230 H230 119.8 . . ?
C230 C231 C226 121.6(3) . . ?
C230 C231 H231 119.2 . . ?
C226 C231 H231 119.2 . . ?
N203 C232 C229 110.0(3) . . ?
N203 C232 H23A 109.7 . . ?
C229 C232 H23A 109.7 . . ?
N203 C232 H23B 109.7 . . ?
C229 C232 H23B 109.7 . . ?
H23A C232 H23B 108.2 . . ?
O205 C233 N203 120.4(3) . . ?
O205 C233 C234 122.5(3) . . ?
N203 C233 C234 117.1(3) . . ?
C235 C234 C253 120.1(3) . . ?
C235 C234 C233 118.9(3) . . ?
C253 C234 C233 121.0(3) . . ?
C236 C235 C234 119.1(3) . . ?
C236 C235 H235 120.4 . . ?
C234 C235 H235 120.4 . . ?
C235 C236 O213 115.4(3) . . ?
C235 C236 C237 123.0(3) . . ?
O213 C236 C237 121.5(3) . . ?
C236 C237 C254 117.4(3) . . ?
C236 C237 C238 124.0(3) . . ?
C254 C237 C238 118.6(3) . . ?
C239 C238 C255 119.1(3) . . ?
C239 C238 C237 121.8(3) . . ?
C255 C238 C237 118.9(3) . . ?
C240 C239 C238 121.3(3) . . ?
C240 C239 H239 119.3 . . ?
C238 C239 H239 119.3 . . ?
C241 C240 C239 120.3(3) . . ?
C241 C240 H240 119.8 . . ?
C239 C240 H240 119.8 . . ?
C240 C241 C256 120.3(3) . . ?
C240 C241 C242 119.0(3) . . ?
C256 C241 C242 120.6(3) . . ?
O206 C242 N204 120.6(3) . . ?
O206 C242 C241 121.9(3) . . ?
N204 C242 C241 117.5(3) . . ?
O207 C243 N204 120.9(3) . . ?
O207 C243 C244 122.4(3) . . ?
N204 C243 C244 116.7(3) . . ?
C245 C244 C256 119.8(3) . . ?
C245 C244 C243 118.9(3) . . ?
C256 C244 C243 121.3(3) . . ?
C244 C245 C246 120.3(3) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
O216 C246 C247 122.3(3) . . ?
O216 C246 C245 114.9(3) . . ?
C247 C246 C245 122.7(3) . . ?
C246 C247 C255 117.0(3) . . ?
C246 C247 C248 124.7(3) . . ?
C255 C247 C248 118.2(3) . . ?
C249 C248 C254 118.1(3) . . ?
C249 C248 C247 123.0(3) . . ?
C254 C248 C247 118.9(3) . . ?
C250 C249 C248 122.0(3) . . ?
C250 C249 H249 119.0 . . ?
C248 C249 H249 119.0 . . ?
C251 C250 C249 120.6(3) . . ?
C251 C250 H250 119.7 . . ?
C249 C250 H250 119.7 . . ?
C250 C251 C253 119.5(3) . . ?
C250 C251 C252 119.1(3) . . ?
C253 C251 C252 121.3(3) . . ?
O208 C252 N203 119.9(3) . . ?
O208 C252 C251 123.4(3) . . ?
N203 C252 C251 116.7(3) . . ?
C251 C253 C234 119.1(3) . . ?
C251 C253 C254 120.6(3) . . ?
C234 C253 C254 120.3(3) . . ?
C253 C254 C237 119.0(3) . . ?
C253 C254 C248 119.1(3) . . ?
C237 C254 C248 121.9(3) . . ?
C256 C255 C238 118.3(3) . . ?
C256 C255 C247 119.7(3) . . ?
C238 C255 C247 122.1(3) . . ?
C244 C256 C241 119.3(3) . . ?
C244 C256 C255 120.3(3) . . ?
C241 C256 C255 120.4(3) . . ?
N204 C257 C258 108.6(3) . . ?
N204 C257 H25A 110.0 . . ?
C258 C257 H25A 110.0 . . ?
N204 C257 H25B 110.0 . . ?
C258 C257 H25B 110.0 . . ?
H25A C257 H25B 108.4 . . ?
C259 C258 C263 117.4(4) . . ?
C259 C258 C257 121.3(4) . . ?
C263 C258 C257 121.1(3) . . ?
C260 C259 C258 121.1(4) . . ?
C260 C259 H259 119.5 . . ?
C258 C259 H259 119.5 . . ?
C259 C260 C261 122.1(4) . . ?
C259 C260 H260 118.9 . . ?
C261 C260 H260 118.9 . . ?
C260 C261 C262 116.9(5) . . ?
C260 C261 C264 123.7(4) . . ?
C262 C261 C264 119.3(4) . . ?
C263 C262 C261 121.0(4) . . ?
C263 C262 H262 119.5 . . ?
C261 C262 H262 119.5 . . ?
C262 C263 C258 121.2(4) . . ?
C262 C263 H263 119.4 . . ?
C258 C263 H263 119.4 . . ?
N201 C264 C261 109.7(4) . . ?
N201 C264 H26A 109.7 . . ?
C261 C264 H26A 109.7 . . ?
N201 C264 H26B 109.7 . . ?
C261 C264 H26B 109.7 . . ?
H26A C264 H26B 108.2 . . ?
O209 C265 C270 123.4(3) . . ?
O209 C265 C266 115.0(4) . . ?
C270 C265 C266 121.6(4) . . ?
C267 C266 C265 118.0(5) . . ?
C267 C266 H266 121.0 . . ?
C265 C266 H266 121.0 . . ?
C266 C267 C268 121.3(5) . . ?
C266 C267 H267 119.3 . . ?
C268 C267 H267 119.3 . . ?
C269 C268 C267 120.1(5) . . ?
C269 C268 H268 119.9 . . ?
C267 C268 H268 119.9 . . ?
C268 C269 C270 119.7(6) . . ?
C268 C269 O210 127.1(6) . . ?
C270 C269 O210 113.2(6) . . ?
C265 C270 C269 119.1(5) . . ?
C265 C270 H270 120.4 . . ?
C269 C270 H270 120.4 . . ?
C269 O210 C471 103.7(9) . . ?
C269 O210 C271 121.4(8) . . ?
C277 O211 C276 122.1(11) . . ?
C272 C271 O210 113.7(12) . . ?
C272 C271 H27A 108.8 . . ?
O210 C271 H27A 108.8 . . ?
C272 C271 H27B 108.8 . . ?
O210 C271 H27B 108.8 . . ?
H27A C271 H27B 107.7 . . ?
C273 C272 C271 123.9(15) . . ?
C273 C272 H27C 106.4 . . ?
C271 C272 H27C 106.4 . . ?
C273 C272 H27D 106.4 . . ?
C271 C272 H27D 106.4 . . ?
H27C C272 H27D 106.4 . . ?
C272 C273 C274 131.4(15) . . ?
C272 C273 H27E 104.4 . . ?
C274 C273 H27E 104.4 . . ?
C272 C273 H27F 104.4 . . ?
C274 C273 H27F 104.4 . . ?
H27E C273 H27F 105.6 . . ?
C273 C274 C275 120.8(14) . . ?
C273 C274 H27G 107.1 . . ?
C275 C274 H27G 107.1 . . ?
C273 C274 H27H 107.1 . . ?
C275 C274 H27H 107.1 . . ?
H27G C274 H27H 106.8 . . ?
C276 C275 C274 123.3(14) . . ?
C276 C275 H27I 106.5 . . ?
C274 C275 H27I 106.5 . . ?
C276 C275 H27J 106.5 . . ?
C274 C275 H27J 106.5 . . ?
H27I C275 H27J 106.5 . . ?
C275 C276 O211 107.4(12) . . ?
C275 C276 H27K 110.2 . . ?
O211 C276 H27K 110.2 . . ?
C275 C276 H27L 110.2 . . ?
O211 C276 H27L 110.2 . . ?
H27K C276 H27L 108.5 . . ?
C477 O411 C476 116.7(8) . . ?
C472 C471 O210 103.5(11) . . ?
C472 C471 H47A 111.1 . . ?
O210 C471 H47A 111.1 . . ?
C472 C471 H47B 111.1 . . ?
O210 C471 H47B 111.1 . . ?
H47A C471 H47B 109.0 . . ?
C471 C472 C473 121.7(12) . . ?
C471 C472 H47C 106.9 . . ?
C473 C472 H47C 106.9 . . ?
C471 C472 H47D 106.9 . . ?
C473 C472 H47D 106.9 . . ?
H47C C472 H47D 106.7 . . ?
C474 C473 C472 125.7(13) . . ?
C474 C473 H47E 105.9 . . ?
C472 C473 H47E 105.9 . . ?
C474 C473 H47F 105.9 . . ?
C472 C473 H47F 105.9 . . ?
H47E C473 H47F 106.2 . . ?
C473 C474 C475 128.4(13) . . ?
C473 C474 H47G 105.2 . . ?
C475 C474 H47G 105.2 . . ?
C473 C474 H47H 105.2 . . ?
C475 C474 H47H 105.2 . . ?
H47G C474 H47H 105.9 . . ?
C474 C475 C476 118.7(12) . . ?
C474 C475 H47I 107.6 . . ?
C476 C475 H47I 107.6 . . ?
C474 C475 H47J 107.6 . . ?
C476 C475 H47J 107.6 . . ?
H47I C475 H47J 107.1 . . ?
O411 C476 C475 106.4(10) . . ?
O411 C476 H47K 110.4 . . ?
C475 C476 H47K 110.4 . . ?
O411 C476 H47L 110.4 . . ?
C475 C476 H47L 110.4 . . ?
H47K C476 H47L 108.6 . . ?
O211 C277 C278 126.9(9) . . ?
O211 C277 C282 113.1(9) . . ?
C278 C277 C282 120.0 . . ?
C277 C278 C279 120.0 . . ?
C277 C278 H278 120.0 . . ?
C279 C278 H278 120.0 . . ?
C280 C279 C278 120.0 . . ?
C280 C279 H279 120.0 . . ?
C278 C279 H279 120.0 . . ?
C281 C280 C279 120.0 . . ?
C281 C280 H280 120.0 . . ?
C279 C280 H280 120.0 . . ?
C280 C281 C282 120.0 . . ?
C280 C281 O212 117.8(7) . . ?
C282 C281 O212 122.1(7) . . ?
C281 C282 C277 120.0 . . ?
C281 C282 H282 120.0 . . ?
C277 C282 H282 120.0 . . ?
O411 C477 C478 125.9(6) . . ?
O411 C477 C482 114.0(6) . . ?
C478 C477 C482 120.0 . . ?
C477 C478 C479 120.0 . . ?
C477 C478 H478 120.0 . . ?
C479 C478 H478 120.0 . . ?
C478 C479 C480 120.0 . . ?
C478 C479 H479 120.0 . . ?
C480 C479 H479 120.0 . . ?
C481 C480 C479 120.0 . . ?
C481 C480 H480 120.0 . . ?
C479 C480 H480 120.0 . . ?
O212 C481 C482 125.6(5) . . ?
O212 C481 C480 114.4(5) . . ?
C482 C481 C480 120.0 . . ?
C481 C482 C477 120.0 . . ?
C481 C482 H482 120.0 . . ?
C477 C482 H482 120.0 . . ?
C287 O214 C289 116.7(7) . . ?
C288 C283 C284 122.7(10) . . ?
C288 C283 O213 119.9(11) . . ?
C284 C283 O213 117.3(11) . . ?
C283 C284 C285 116.7(14) . . ?
C283 C284 H284 121.7 . . ?
C285 C284 H284 121.7 . . ?
C286 C285 C284 122.7(13) . . ?
C286 C285 H285 118.7 . . ?
C284 C285 H285 118.7 . . ?
C287 C286 C285 118.3(10) . . ?
C287 C286 H286 120.8 . . ?
C285 C286 H286 120.8 . . ?
O214 C287 C286 124.1(8) . . ?
O214 C287 C288 114.7(8) . . ?
C286 C287 C288 121.1(9) . . ?
C283 C288 C287 118.4(8) . . ?
C283 C288 H288 120.8 . . ?
C287 C288 H288 120.8 . . ?
O214 C289 C290 107.6(9) . . ?
O214 C289 H28A 110.2 . . ?
C290 C289 H28A 110.2 . . ?
O214 C289 H28B 110.2 . . ?
C290 C289 H28B 110.2 . . ?
H28A C289 H28B 108.5 . . ?
C291 C290 C289 116.1(10) . . ?
C291 C290 H29A 108.3 . . ?
C289 C290 H29A 108.3 . . ?
C291 C290 H29B 108.3 . . ?
C289 C290 H29B 108.3 . . ?
H29A C290 H29B 107.4 . . ?
C292 C291 C290 109.4(10) . . ?
C292 C291 H29C 109.8 . . ?
C290 C291 H29C 109.8 . . ?
C292 C291 H29D 109.8 . . ?
C290 C291 H29D 109.8 . . ?
H29C C291 H29D 108.2 . . ?
C291 C292 C293 117.9(10) . . ?
C291 C292 H29E 107.8 . . ?
C293 C292 H29E 107.8 . . ?
C291 C292 H29F 107.8 . . ?
C293 C292 H29F 107.8 . . ?
H29E C292 H29F 107.2 . . ?
C294 C293 C292 114.2(11) . . ?
C294 C293 H29G 108.7 . . ?
C292 C293 H29G 108.7 . . ?
C294 C293 H29H 108.7 . . ?
C292 C293 H29H 108.7 . . ?
H29G C293 H29H 107.6 . . ?
O215 C294 C293 103.9(9) . . ?
O215 C294 H29I 111.0 . . ?
C293 C294 H29I 111.0 . . ?
O215 C294 H29J 111.0 . . ?
C293 C294 H29J 111.0 . . ?
H29I C294 H29J 109.0 . . ?
C487 O414 C489 119.3(8) . . ?
C488 C483 C484 119.3(11) . . ?
C488 C483 O213 125.8(11) . . ?
C484 C483 O213 114.4(11) . . ?
C483 C484 C485 118.6(14) . . ?
C483 C484 H484 120.7 . . ?
C485 C484 H484 120.7 . . ?
C486 C485 C484 123.0(14) . . ?
C486 C485 H485 118.5 . . ?
C484 C485 H485 118.5 . . ?
C487 C486 C485 116.7(12) . . ?
C487 C486 H486 121.6 . . ?
C485 C486 H486 121.6 . . ?
O414 C487 C486 124.8(9) . . ?
O414 C487 C488 113.9(8) . . ?
C486 C487 C488 121.2(9) . . ?
C483 C488 C487 120.7(8) . . ?
C483 C488 H488 119.7 . . ?
C487 C488 H488 119.7 . . ?
O414 C489 C490 110.9(9) . . ?
O414 C489 H48A 109.5 . . ?
C490 C489 H48A 109.5 . . ?
O414 C489 H48B 109.5 . . ?
C490 C489 H48B 109.5 . . ?
H48A C489 H48B 108.1 . . ?
C489 C490 C491 111.5(11) . . ?
C489 C490 H49A 109.3 . . ?
C491 C490 H49A 109.3 . . ?
C489 C490 H49B 109.3 . . ?
C491 C490 H49B 109.3 . . ?
H49A C490 H49B 108.0 . . ?
C492 C491 C490 108.3(10) . . ?
C492 C491 H49C 110.0 . . ?
C490 C491 H49C 110.0 . . ?
C492 C491 H49D 110.0 . . ?
C490 C491 H49D 110.0 . . ?
H49C C491 H49D 108.4 . . ?
C491 C492 C493 115.8(9) . . ?
C491 C492 H49E 108.3 . . ?
C493 C492 H49E 108.3 . . ?
C491 C492 H49F 108.3 . . ?
C493 C492 H49F 108.3 . . ?
H49E C492 H49F 107.4 . . ?
C494 C493 C492 116.0(9) . . ?
C494 C493 H49G 108.3 . . ?
C492 C493 H49G 108.3 . . ?
C494 C493 H49H 108.3 . . ?
C492 C493 H49H 108.3 . . ?
H49G C493 H49H 107.4 . . ?
O215 C494 C493 111.3(9) . . ?
O215 C494 H49I 109.4 . . ?
C493 C494 H49I 109.4 . . ?
O215 C494 H49J 109.4 . . ?
C493 C494 H49J 109.4 . . ?
H49I C494 H49J 108.0 . . ?
O215 C295 C296 126.0(4) . . ?
O215 C295 C300 113.9(4) . . ?
C296 C295 C300 120.1(4) . . ?
C297 C296 C295 118.9(4) . . ?
C297 C296 H296 120.6 . . ?
C295 C296 H296 120.6 . . ?
C296 C297 C298 122.5(4) . . ?
C296 C297 H297 118.7 . . ?
C298 C297 H297 118.7 . . ?
C297 C298 C299 117.4(5) . . ?
C297 C298 H298 121.3 . . ?
C299 C298 H298 121.3 . . ?
O216 C299 C300 122.8(3) . . ?
O216 C299 C298 115.6(3) . . ?
C300 C299 C298 121.6(3) . . ?
C299 C300 C295 119.5(3) . . ?
C299 C300 H300 120.3 . . ?
C295 C300 H300 120.3 . . ?
C322 C301 C306 120.2(3) . . ?
C322 C301 C302 119.8(3) . . ?
C306 C301 C302 120.0(3) . . ?
C319 C302 C303 120.2(3) . . ?
C319 C302 C301 120.2(3) . . ?
C303 C302 C301 119.6(3) . . ?
C316 C303 C304 120.0(3) . . ?
C316 C303 C302 119.8(3) . . ?
C304 C303 C302 120.2(3) . . ?
C313 C304 C303 119.7(3) . . ?
C313 C304 C305 120.2(3) . . ?
C303 C304 C305 120.1(3) . . ?
C310 C305 C306 120.1(3) . . ?
C310 C305 C304 120.0(3) . . ?
C306 C305 C304 119.9(3) . . ?
C307 C306 C305 120.2(3) . . ?
C307 C306 C301 119.7(3) . . ?
C305 C306 C301 120.1(3) . . ?
C324 C307 C306 119.0(3) . . ?
C324 C307 C308 122.4(3) . . ?
C306 C307 C308 118.6(3) . . ?
C309 C308 C307 121.1(3) . . ?
C309 C308 H308 119.4 . . ?
C307 C308 H308 119.4 . . ?
C308 C309 C310 121.1(3) . . ?
C308 C309 H309 119.4 . . ?
C310 C309 H309 119.4 . . ?
C305 C310 C311 118.7(3) . . ?
C305 C310 C309 118.7(3) . . ?
C311 C310 C309 122.6(3) . . ?
C312 C311 C310 121.0(3) . . ?
C312 C311 H311 119.5 . . ?
C310 C311 H311 119.5 . . ?
C311 C312 C313 121.7(3) . . ?
C311 C312 H312 119.2 . . ?
C313 C312 H312 119.2 . . ?
C304 C313 C314 119.1(3) . . ?
C304 C313 C312 118.3(3) . . ?
C314 C313 C312 122.6(3) . . ?
C315 C314 C313 121.2(3) . . ?
C315 C314 H314 119.4 . . ?
C313 C314 H314 119.4 . . ?
C314 C315 C316 121.0(3) . . ?
C314 C315 H315 119.5 . . ?
C316 C315 H315 119.5 . . ?
C315 C316 C303 119.0(3) . . ?
C315 C316 C317 122.5(3) . . ?
C303 C316 C317 118.5(3) . . ?
C318 C317 C316 121.7(3) . . ?
C318 C317 H317 119.2 . . ?
C316 C317 H317 119.2 . . ?
C317 C318 C319 120.8(3) . . ?
C317 C318 H318 119.6 . . ?
C319 C318 H318 119.6 . . ?
C302 C319 C320 118.9(3) . . ?
C302 C319 C318 118.9(3) . . ?
C320 C319 C318 122.1(3) . . ?
C321 C320 C319 121.0(3) . . ?
C321 C320 H320 119.5 . . ?
C319 C320 H320 119.5 . . ?
C320 C321 C322 121.4(3) . . ?
C320 C321 H321 119.3 . . ?
C322 C321 H321 119.3 . . ?
C301 C322 C321 118.7(3) . . ?
C301 C322 C323 118.6(3) . . ?
C321 C322 C323 122.7(3) . . ?
C324 C323 C322 121.3(3) . . ?
C324 C323 H323 119.4 . . ?
C322 C323 H323 119.4 . . ?
C323 C324 C307 121.2(3) . . ?
C323 C324 H324 119.4 . . ?
C307 C324 H324 119.4 . . ?
C2A C1A C6A 121.1(5) . . ?
C2A C1A Cl1A 120.7(4) . . ?
C6A C1A Cl1A 118.2(4) . . ?
C1A C2A C3A 121.8(5) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A C4A 119.4(5) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C5A C4A C3A 118.2(5) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
C4A C5A C6A 121.9(5) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C1A C6A C5A 117.5(5) . . ?
C1A C6A H6A 121.2 . . ?
C5A C6A H6A 121.2 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Cl1B 122.1(2) . . ?
C6B C1B Cl1B 117.9(2) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E Cl1E 119.6(4) . . ?
C6E C1E Cl1E 120.4(4) . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F Cl1F 122.3(10) . . ?
C6F C1F Cl1F 117.6(11) . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G Cl1G 120.8(3) . . ?
C6G C1G Cl1G 119.2(3) . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H Cl1H 119.2(15) . . ?
C6H C1H Cl1H 120.8(15) . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.394(4) . ?
N1 C20 1.409(4) . ?
N1 C64 1.487(4) . ?
N2 C11 1.396(5) . ?
N2 C10 1.401(5) . ?
N2 C25 1.477(5) . ?
N3 C33 1.385(4) . ?
N3 C52 1.403(4) . ?
N3 C32 1.490(4) . ?
N4 C43 1.397(5) . ?
N4 C42 1.400(5) . ?
N4 C57 1.481(5) . ?
O1 C1 1.214(4) . ?
O2 C10 1.215(5) . ?
O3 C11 1.213(5) . ?
O4 C20 1.206(4) . ?
O5 C33 1.223(4) . ?
O6 C42 1.216(5) . ?
O7 C43 1.211(4) . ?
O8 C52 1.226(4) . ?
O9 C65 1.379(5) . ?
O9 C7 1.387(4) . ?
O10 C69 1.375(7) . ?
O10 C71 1.436(7) . ?
O11 C77 1.349(6) . ?
O11 C76 1.440(6) . ?
O12 C17 1.390(4) . ?
O12 C81 1.401(4) . ?
O13 C36 1.389(4) . ?
O13 C583 1.396(10) . ?
O13 C83 1.397(6) . ?
O16 C97 1.382(4) . ?
O16 C46 1.386(4) . ?
C1 C2 1.480(5) . ?
C2 C3 1.376(5) . ?
C2 C21 1.407(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C5 C22 1.432(4) . ?
C5 C6 1.468(5) . ?
C6 C7 1.396(5) . ?
C6 C23 1.428(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.362(5) . ?
C8 H8 0.9500 . ?
C9 C24 1.417(5) . ?
C9 C10 1.478(5) . ?
C11 C12 1.471(5) . ?
C12 C13 1.374(5) . ?
C12 C24 1.411(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 H14 0.9500 . ?
C15 C23 1.430(4) . ?
C15 C16 1.464(4) . ?
C16 C17 1.404(4) . ?
C16 C22 1.428(4) . ?
C17 C18 1.390(5) . ?
C18 C19 1.364(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.413(5) . ?
C19 C20 1.478(5) . ?
C21 C22 1.430(4) . ?
C23 C24 1.418(5) . ?
C25 C26 1.503(6) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C31 1.391(6) . ?
C26 C27 1.401(5) . ?
C27 C28 1.368(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 C32 1.506(6) . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.483(4) . ?
C34 C35 1.366(4) . ?
C34 C53 1.419(4) . ?
C35 C36 1.402(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(4) . ?
C37 C54 1.431(4) . ?
C37 C38 1.476(4) . ?
C38 C39 1.385(5) . ?
C38 C55 1.438(4) . ?
C39 C40 1.401(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(5) . ?
C40 H40 0.9500 . ?
C41 C56 1.408(5) . ?
C41 C42 1.478(5) . ?
C43 C44 1.485(5) . ?
C44 C45 1.364(5) . ?
C44 C56 1.418(5) . ?
C45 C46 1.397(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(4) . ?
C47 C55 1.430(4) . ?
C47 C48 1.473(4) . ?
C48 C49 1.390(4) . ?
C48 C54 1.443(4) . ?
C49 C50 1.396(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C53 1.405(4) . ?
C51 C52 1.469(5) . ?
C53 C54 1.419(4) . ?
C55 C56 1.422(4) . ?
C57 C58 1.511(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.388(5) . ?
C58 C59 1.411(5) . ?
C59 C60 1.374(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.401(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(5) . ?
C61 C64 1.489(6) . ?
C62 C63 1.389(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.381(6) . ?
C65 C66 1.400(6) . ?
C66 C67 1.376(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.395(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.503(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.515(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.520(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.493(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.517(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.378(7) . ?
C77 C82 1.403(6) . ?
C78 C79 1.364(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.385(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.367(6) . ?
C82 H82 0.9500 . ?
O14 C87 1.363(7) . ?
O14 C89 1.389(8) . ?
O15 C95 1.336(8) . ?
O15 C94 1.396(10) . ?
C83 C88 1.376(7) . ?
C83 C84 1.385(7) . ?
C84 C85 1.383(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.392(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.531(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.528(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.519(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.537(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.524(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
O514 C587 1.353(11) . ?
O514 C589 1.382(13) . ?
O515 C594 1.412(12) . ?
O515 C95 1.424(12) . ?
C583 C584 1.380(10) . ?
C583 C588 1.386(10) . ?
C584 C585 1.379(10) . ?
C584 H584 0.9500 . ?
C585 C586 1.381(10) . ?
C585 H585 0.9500 . ?
C586 C587 1.383(10) . ?
C586 H586 0.9500 . ?
C587 C588 1.394(10) . ?
C588 H588 0.9500 . ?
C589 C590 1.534(12) . ?
C589 H58A 0.9900 . ?
C589 H58B 0.9900 . ?
C590 C591 1.537(12) . ?
C590 H59A 0.9900 . ?
C590 H59B 0.9900 . ?
C591 C592 1.527(12) . ?
C591 H59C 0.9900 . ?
C591 H59D 0.9900 . ?
C592 C593 1.538(12) . ?
C592 H59E 0.9900 . ?
C592 H59F 0.9900 . ?
C593 C594 1.539(12) . ?
C593 H59G 0.9900 . ?
C593 H59H 0.9900 . ?
C594 H59I 0.9900 . ?
C594 H59J 0.9900 . ?
C95 C100 1.399(10) . ?
C95 C96 1.401(7) . ?
C96 C97 1.374(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.390(5) . ?
C98 C99 1.381(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.406(9) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C122 1.407(5) . ?
C101 C106 1.429(4) . ?
C101 C102 1.432(4) . ?
C102 C119 1.418(4) . ?
C102 C103 1.424(4) . ?
C103 C116 1.416(4) . ?
C103 C104 1.426(4) . ?
C104 C113 1.410(5) . ?
C104 C105 1.420(4) . ?
C105 C110 1.416(4) . ?
C105 C106 1.424(5) . ?
C106 C107 1.407(4) . ?
C107 C124 1.412(5) . ?
C107 C108 1.434(5) . ?
C108 C109 1.355(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.419(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.421(5) . ?
C111 C112 1.370(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.411(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.435(5) . ?
C114 C115 1.361(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.425(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.426(5) . ?
C117 C118 1.362(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.430(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.413(5) . ?
C120 C121 1.366(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.425(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.421(5) . ?
C123 C124 1.363(6) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
N201 C220 1.371(6) . ?
N201 C201 1.406(6) . ?
N201 C264 1.489(5) . ?
N202 C210 1.392(5) . ?
N202 C211 1.407(4) . ?
N202 C225 1.482(5) . ?
N203 C233 1.388(4) . ?
N203 C252 1.405(4) . ?
N203 C232 1.487(4) . ?
N204 C242 1.393(5) . ?
N204 C243 1.396(4) . ?
N204 C257 1.475(4) . ?
O201 C201 1.209(6) . ?
O202 C210 1.206(4) . ?
O203 C211 1.212(5) . ?
O204 C220 1.218(5) . ?
O205 C233 1.223(4) . ?
O206 C242 1.221(4) . ?
O207 C243 1.215(4) . ?
O208 C252 1.218(4) . ?
O209 C265 1.368(5) . ?
O209 C207 1.395(4) . ?
O212 C481 1.372(7) . ?
O212 C217 1.393(4) . ?
O212 C281 1.457(9) . ?
O213 C283 1.390(9) . ?
O213 C483 1.392(8) . ?
O213 C236 1.396(3) . ?
O215 C295 1.374(6) . ?
O215 C494 1.451(8) . ?
O215 C294 1.470(9) . ?
O216 C299 1.379(4) . ?
O216 C246 1.387(3) . ?
C201 C202 1.474(5) . ?
C202 C203 1.372(6) . ?
C202 C221 1.415(5) . ?
C203 C204 1.398(5) . ?
C203 H203 0.9500 . ?
C204 C205 1.389(5) . ?
C204 H204 0.9500 . ?
C205 C222 1.429(5) . ?
C205 C206 1.465(5) . ?
C206 C207 1.397(5) . ?
C206 C223 1.431(5) . ?
C207 C208 1.382(5) . ?
C208 C209 1.380(5) . ?
C208 H208 0.9500 . ?
C209 C224 1.406(5) . ?
C209 C210 1.479(5) . ?
C211 C212 1.475(5) . ?
C212 C213 1.383(5) . ?
C212 C224 1.403(5) . ?
C213 C214 1.386(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.392(5) . ?
C214 H214 0.9500 . ?
C215 C223 1.425(4) . ?
C215 C216 1.463(5) . ?
C216 C217 1.392(5) . ?
C216 C222 1.429(5) . ?
C217 C218 1.390(5) . ?
C218 C219 1.350(6) . ?
C218 H218 0.9500 . ?
C219 C221 1.415(6) . ?
C219 C220 1.487(5) . ?
C221 C222 1.421(5) . ?
C223 C224 1.422(5) . ?
C225 C226 1.508(6) . ?
C225 H22A 0.9900 . ?
C225 H22B 0.9900 . ?
C226 C231 1.389(5) . ?
C226 C227 1.407(5) . ?
C227 C228 1.374(6) . ?
C227 H227 0.9500 . ?
C228 C229 1.405(5) . ?
C228 H228 0.9500 . ?
C229 C230 1.415(5) . ?
C229 C232 1.495(6) . ?
C230 C231 1.385(6) . ?
C230 H230 0.9500 . ?
C231 H231 0.9500 . ?
C232 H23A 0.9900 . ?
C232 H23B 0.9900 . ?
C233 C234 1.476(4) . ?
C234 C235 1.389(4) . ?
C234 C253 1.409(4) . ?
C235 C236 1.383(4) . ?
C235 H235 0.9500 . ?
C236 C237 1.397(4) . ?
C237 C254 1.432(4) . ?
C237 C238 1.465(4) . ?
C238 C239 1.399(4) . ?
C238 C255 1.430(4) . ?
C239 C240 1.398(5) . ?
C239 H239 0.9500 . ?
C240 C241 1.367(5) . ?
C240 H240 0.9500 . ?
C241 C256 1.416(4) . ?
C241 C242 1.477(4) . ?
C243 C244 1.480(4) . ?
C244 C245 1.366(4) . ?
C244 C256 1.412(4) . ?
C245 C246 1.402(4) . ?
C245 H245 0.9500 . ?
C246 C247 1.395(4) . ?
C247 C255 1.436(4) . ?
C247 C248 1.476(4) . ?
C248 C249 1.400(4) . ?
C248 C254 1.432(4) . ?
C249 C250 1.386(4) . ?
C249 H249 0.9500 . ?
C250 C251 1.382(4) . ?
C250 H250 0.9500 . ?
C251 C253 1.409(4) . ?
C251 C252 1.472(4) . ?
C253 C254 1.417(4) . ?
C255 C256 1.421(4) . ?
C257 C258 1.496(7) . ?
C257 H25A 0.9900 . ?
C257 H25B 0.9900 . ?
C258 C259 1.391(5) . ?
C258 C263 1.403(6) . ?
C259 C260 1.376(7) . ?
C259 H259 0.9500 . ?
C260 C261 1.393(7) . ?
C260 H260 0.9500 . ?
C261 C262 1.407(5) . ?
C261 C264 1.501(8) . ?
C262 C263 1.383(7) . ?
C262 H262 0.9500 . ?
C263 H263 0.9500 . ?
C264 H26A 0.9900 . ?
C264 H26B 0.9900 . ?
C265 C270 1.373(7) . ?
C265 C266 1.390(5) . ?
C266 C267 1.368(7) . ?
C266 H266 0.9500 . ?
C267 C268 1.377(10) . ?
C267 H267 0.9500 . ?
C268 C269 1.372(10) . ?
C268 H268 0.9500 . ?
C269 C270 1.388(8) . ?
C269 O210 1.406(8) . ?
C270 H270 0.9500 . ?
O210 C471 1.490(12) . ?
O210 C271 1.490(11) . ?
O211 C277 1.377(11) . ?
O211 C276 1.474(11) . ?
C271 C272 1.468(11) . ?
C271 H27A 0.9900 . ?
C271 H27B 0.9900 . ?
C272 C273 1.457(11) . ?
C272 H27C 0.9900 . ?
C272 H27D 0.9900 . ?
C273 C274 1.462(11) . ?
C273 H27E 0.9900 . ?
C273 H27F 0.9900 . ?
C274 C275 1.478(11) . ?
C274 H27G 0.9900 . ?
C274 H27H 0.9900 . ?
C275 C276 1.465(11) . ?
C275 H27I 0.9900 . ?
C275 H27J 0.9900 . ?
C276 H27K 0.9900 . ?
C276 H27L 0.9900 . ?
O411 C477 1.361(8) . ?
O411 C476 1.465(10) . ?
C471 C472 1.465(11) . ?
C471 H47A 0.9900 . ?
C471 H47B 0.9900 . ?
C472 C473 1.467(11) . ?
C472 H47C 0.9900 . ?
C472 H47D 0.9900 . ?
C473 C474 1.436(10) . ?
C473 H47E 0.9900 . ?
C473 H47F 0.9900 . ?
C474 C475 1.467(11) . ?
C474 H47G 0.9900 . ?
C474 H47H 0.9900 . ?
C475 C476 1.473(10) . ?
C475 H47I 0.9900 . ?
C475 H47J 0.9900 . ?
C476 H47K 0.9900 . ?
C476 H47L 0.9900 . ?
C277 C278 1.3900 . ?
C277 C282 1.3900 . ?
C278 C279 1.3900 . ?
C278 H278 0.9500 . ?
C279 C280 1.3900 . ?
C279 H279 0.9500 . ?
C280 C281 1.3900 . ?
C280 H280 0.9500 . ?
C281 C282 1.3900 . ?
C282 H282 0.9500 . ?
C477 C478 1.3900 . ?
C477 C482 1.3900 . ?
C478 C479 1.3900 . ?
C478 H478 0.9500 . ?
C479 C480 1.3900 . ?
C479 H479 0.9500 . ?
C480 C481 1.3900 . ?
C480 H480 0.9500 . ?
C481 C482 1.3900 . ?
C482 H482 0.9500 . ?
O214 C287 1.372(9) . ?
O214 C289 1.443(9) . ?
C283 C288 1.381(10) . ?
C283 C284 1.383(9) . ?
C284 C285 1.390(9) . ?
C284 H284 0.9500 . ?
C285 C286 1.386(9) . ?
C285 H285 0.9500 . ?
C286 C287 1.380(9) . ?
C286 H286 0.9500 . ?
C287 C288 1.392(8) . ?
C288 H288 0.9500 . ?
C289 C290 1.520(10) . ?
C289 H28A 0.9900 . ?
C289 H28B 0.9900 . ?
C290 C291 1.519(10) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C291 C292 1.501(9) . ?
C291 H29C 0.9900 . ?
C291 H29D 0.9900 . ?
C292 C293 1.517(9) . ?
C292 H29E 0.9900 . ?
C292 H29F 0.9900 . ?
C293 C294 1.508(10) . ?
C293 H29G 0.9900 . ?
C293 H29H 0.9900 . ?
C294 H29I 0.9900 . ?
C294 H29J 0.9900 . ?
O414 C487 1.367(9) . ?
O414 C489 1.441(9) . ?
C483 C488 1.383(10) . ?
C483 C484 1.385(9) . ?
C484 C485 1.393(9) . ?
C484 H484 0.9500 . ?
C485 C486 1.390(9) . ?
C485 H485 0.9500 . ?
C486 C487 1.383(9) . ?
C486 H486 0.9500 . ?
C487 C488 1.391(9) . ?
C488 H488 0.9500 . ?
C489 C490 1.504(11) . ?
C489 H48A 0.9900 . ?
C489 H48B 0.9900 . ?
C490 C491 1.533(9) . ?
C490 H49A 0.9900 . ?
C490 H49B 0.9900 . ?
C491 C492 1.512(10) . ?
C491 H49C 0.9900 . ?
C491 H49D 0.9900 . ?
C492 C493 1.520(10) . ?
C492 H49E 0.9900 . ?
C492 H49F 0.9900 . ?
C493 C494 1.512(10) . ?
C493 H49G 0.9900 . ?
C493 H49H 0.9900 . ?
C494 H49I 0.9900 . ?
C494 H49J 0.9900 . ?
C295 C296 1.393(7) . ?
C295 C300 1.396(5) . ?
C296 C297 1.382(9) . ?
C296 H296 0.9500 . ?
C297 C298 1.388(7) . ?
C297 H297 0.9500 . ?
C298 C299 1.395(5) . ?
C298 H298 0.9500 . ?
C299 C300 1.383(5) . ?
C300 H300 0.9500 . ?
C301 C322 1.412(4) . ?
C301 C306 1.428(4) . ?
C301 C302 1.428(4) . ?
C302 C319 1.410(4) . ?
C302 C303 1.424(4) . ?
C303 C316 1.419(4) . ?
C303 C304 1.423(4) . ?
C304 C313 1.411(5) . ?
C304 C305 1.425(4) . ?
C305 C310 1.418(4) . ?
C305 C306 1.419(4) . ?
C306 C307 1.418(4) . ?
C307 C324 1.414(5) . ?
C307 C308 1.431(4) . ?
C308 C309 1.366(5) . ?
C308 H308 0.9500 . ?
C309 C310 1.428(5) . ?
C309 H309 0.9500 . ?
C310 C311 1.424(5) . ?
C311 C312 1.359(5) . ?
C311 H311 0.9500 . ?
C312 C313 1.430(5) . ?
C312 H312 0.9500 . ?
C313 C314 1.421(5) . ?
C314 C315 1.364(5) . ?
C314 H314 0.9500 . ?
C315 C316 1.417(5) . ?
C315 H315 0.9500 . ?
C316 C317 1.428(5) . ?
C317 C318 1.355(5) . ?
C317 H317 0.9500 . ?
C318 C319 1.432(4) . ?
C318 H318 0.9500 . ?
C319 C320 1.410(5) . ?
C320 C321 1.376(5) . ?
C320 H320 0.9500 . ?
C321 C322 1.417(5) . ?
C321 H321 0.9500 . ?
C322 C323 1.423(4) . ?
C323 C324 1.371(5) . ?
C323 H323 0.9500 . ?
C324 H324 0.9500 . ?
C1A C2A 1.347(7) . ?
C1A C6A 1.386(7) . ?
C1A Cl1A 1.746(5) . ?
C2A C3A 1.367(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.422(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.366(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.413(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B Cl1B 1.717(4) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E Cl1E 1.719(6) . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F Cl1F 1.633(17) . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9500 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9500 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G Cl1G 1.729(6) . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9500 . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H Cl1H 1.67(3) . ?
C2H C3H 1.3900 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9500 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9500 . ?
C5H C6H 1.3900 . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 N1 C1 O1 -177.2(4) . . . . ?
C64 N1 C1 O1 7.9(5) . . . . ?
C20 N1 C1 C2 3.9(5) . . . . ?
C64 N1 C1 C2 -171.0(3) . . . . ?
O1 C1 C2 C3 -5.1(6) . . . . ?
N1 C1 C2 C3 173.8(3) . . . . ?
O1 C1 C2 C21 177.3(4) . . . . ?
N1 C1 C2 C21 -3.8(5) . . . . ?
C21 C2 C3 C4 -1.6(5) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C22 2.8(5) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 C7 12.4(5) . . . . ?
C22 C5 C6 C7 -169.7(3) . . . . ?
C4 C5 C6 C23 -166.5(3) . . . . ?
C22 C5 C6 C23 11.4(5) . . . . ?
C65 O9 C7 C8 -112.7(4) . . . . ?
C65 O9 C7 C6 69.4(4) . . . . ?
C23 C6 C7 O9 -172.2(3) . . . . ?
C5 C6 C7 O9 8.9(5) . . . . ?
C23 C6 C7 C8 10.1(5) . . . . ?
C5 C6 C7 C8 -168.8(3) . . . . ?
O9 C7 C8 C9 176.8(3) . . . . ?
C6 C7 C8 C9 -5.3(6) . . . . ?
C7 C8 C9 C24 -2.1(6) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C11 N2 C10 O2 -177.7(4) . . . . ?
C25 N2 C10 O2 -5.8(6) . . . . ?
C11 N2 C10 C9 2.6(6) . . . . ?
C25 N2 C10 C9 174.5(4) . . . . ?
C8 C9 C10 O2 -4.2(6) . . . . ?
C24 C9 C10 O2 176.3(4) . . . . ?
C8 C9 C10 N2 175.5(4) . . . . ?
C24 C9 C10 N2 -4.0(6) . . . . ?
C10 N2 C11 O3 178.7(4) . . . . ?
C25 N2 C11 O3 6.7(6) . . . . ?
C10 N2 C11 C12 -0.1(6) . . . . ?
C25 N2 C11 C12 -172.0(3) . . . . ?
O3 C11 C12 C13 -2.1(6) . . . . ?
N2 C11 C12 C13 176.6(3) . . . . ?
O3 C11 C12 C24 -180.0(4) . . . . ?
N2 C11 C12 C24 -1.2(5) . . . . ?
C24 C12 C13 C14 -2.9(5) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C23 2.9(5) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C17 12.1(5) . . . . ?
C23 C15 C16 C17 -170.0(3) . . . . ?
C14 C15 C16 C22 -167.0(3) . . . . ?
C23 C15 C16 C22 10.8(4) . . . . ?
C81 O12 C17 C18 -98.2(4) . . . . ?
C81 O12 C17 C16 84.1(4) . . . . ?
C22 C16 C17 O12 -172.3(3) . . . . ?
C15 C16 C17 O12 8.6(5) . . . . ?
C22 C16 C17 C18 10.2(5) . . . . ?
C15 C16 C17 C18 -169.0(3) . . . . ?
O12 C17 C18 C19 178.7(3) . . . . ?
C16 C17 C18 C19 -3.6(5) . . . . ?
C17 C18 C19 C21 -4.5(5) . . . . ?
C17 C18 C19 C20 175.1(3) . . . . ?
C1 N1 C20 O4 -179.3(4) . . . . ?
C64 N1 C20 O4 -4.4(5) . . . . ?
C1 N1 C20 C19 0.1(5) . . . . ?
C64 N1 C20 C19 175.0(3) . . . . ?
C18 C19 C20 O4 -4.8(6) . . . . ?
C21 C19 C20 O4 174.8(4) . . . . ?
C18 C19 C20 N1 175.9(3) . . . . ?
C21 C19 C20 N1 -4.6(5) . . . . ?
C3 C2 C21 C19 -178.0(3) . . . . ?
C1 C2 C21 C19 -0.4(5) . . . . ?
C3 C2 C21 C22 0.7(5) . . . . ?
C1 C2 C21 C22 178.3(3) . . . . ?
C18 C19 C21 C2 -175.7(3) . . . . ?
C20 C19 C21 C2 4.7(5) . . . . ?
C18 C19 C21 C22 5.6(5) . . . . ?
C20 C19 C21 C22 -174.0(3) . . . . ?
C17 C16 C22 C21 -8.8(4) . . . . ?
C15 C16 C22 C21 170.5(3) . . . . ?
C17 C16 C22 C5 171.9(3) . . . . ?
C15 C16 C22 C5 -8.9(5) . . . . ?
C2 C21 C22 C16 -177.4(3) . . . . ?
C19 C21 C22 C16 1.3(5) . . . . ?
C2 C21 C22 C5 2.0(5) . . . . ?
C19 C21 C22 C5 -179.4(3) . . . . ?
C4 C5 C22 C16 175.7(3) . . . . ?
C6 C5 C22 C16 -2.2(5) . . . . ?
C4 C5 C22 C21 -3.6(5) . . . . ?
C6 C5 C22 C21 178.4(3) . . . . ?
C7 C6 C23 C24 -7.8(5) . . . . ?
C5 C6 C23 C24 171.2(3) . . . . ?
C7 C6 C23 C15 171.5(3) . . . . ?
C5 C6 C23 C15 -9.6(5) . . . . ?
C14 C15 C23 C24 -4.4(5) . . . . ?
C16 C15 C23 C24 177.6(3) . . . . ?
C14 C15 C23 C6 176.3(3) . . . . ?
C16 C15 C23 C6 -1.6(5) . . . . ?
C13 C12 C24 C9 -178.0(3) . . . . ?
C11 C12 C24 C9 -0.2(5) . . . . ?
C13 C12 C24 C23 1.2(5) . . . . ?
C11 C12 C24 C23 179.0(3) . . . . ?
C8 C9 C24 C12 -176.7(4) . . . . ?
C10 C9 C24 C12 2.9(5) . . . . ?
C8 C9 C24 C23 4.1(5) . . . . ?
C10 C9 C24 C23 -176.4(3) . . . . ?
C6 C23 C24 C12 -178.2(3) . . . . ?
C15 C23 C24 C12 2.5(5) . . . . ?
C6 C23 C24 C9 1.0(5) . . . . ?
C15 C23 C24 C9 -178.3(3) . . . . ?
C11 N2 C25 C26 83.7(4) . . . . ?
C10 N2 C25 C26 -88.7(4) . . . . ?
N2 C25 C26 C31 92.4(4) . . . . ?
N2 C25 C26 C27 -84.3(4) . . . . ?
C31 C26 C27 C28 -3.2(5) . . . . ?
C25 C26 C27 C28 173.5(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 4.0(5) . . . . ?
C27 C28 C29 C32 -170.7(3) . . . . ?
C28 C29 C30 C31 -4.0(5) . . . . ?
C32 C29 C30 C31 170.6(3) . . . . ?
C29 C30 C31 C26 0.5(5) . . . . ?
C27 C26 C31 C30 3.2(5) . . . . ?
C25 C26 C31 C30 -173.6(3) . . . . ?
C33 N3 C32 C29 -93.7(4) . . . . ?
C52 N3 C32 C29 81.1(4) . . . . ?
C30 C29 C32 N3 -92.0(4) . . . . ?
C28 C29 C32 N3 82.5(4) . . . . ?
C52 N3 C33 O5 176.5(4) . . . . ?
C32 N3 C33 O5 -9.2(5) . . . . ?
C52 N3 C33 C34 -4.6(5) . . . . ?
C32 N3 C33 C34 169.7(3) . . . . ?
O5 C33 C34 C35 0.8(5) . . . . ?
N3 C33 C34 C35 -178.1(3) . . . . ?
O5 C33 C34 C53 -179.7(3) . . . . ?
N3 C33 C34 C53 1.4(5) . . . . ?
C53 C34 C35 C36 -4.3(5) . . . . ?
C33 C34 C35 C36 175.2(3) . . . . ?
C583 O13 C36 C37 73.7(14) . . . . ?
C83 O13 C36 C37 84.4(6) . . . . ?
C583 O13 C36 C35 -107.1(14) . . . . ?
C83 O13 C36 C35 -96.4(6) . . . . ?
C34 C35 C36 O13 -179.1(3) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
O13 C36 C37 C54 -175.5(3) . . . . ?
C35 C36 C37 C54 5.3(5) . . . . ?
O13 C36 C37 C38 5.8(5) . . . . ?
C35 C36 C37 C38 -173.4(3) . . . . ?
C36 C37 C38 C39 10.7(5) . . . . ?
C54 C37 C38 C39 -168.0(3) . . . . ?
C36 C37 C38 C55 -171.2(3) . . . . ?
C54 C37 C38 C55 10.1(4) . . . . ?
C55 C38 C39 C40 3.2(5) . . . . ?
C37 C38 C39 C40 -178.8(3) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C40 C41 C56 -2.3(6) . . . . ?
C39 C40 C41 C42 179.7(4) . . . . ?
C43 N4 C42 O6 178.3(4) . . . . ?
C57 N4 C42 O6 5.2(6) . . . . ?
C43 N4 C42 C41 -0.7(6) . . . . ?
C57 N4 C42 C41 -173.9(4) . . . . ?
C40 C41 C42 O6 -2.0(7) . . . . ?
C56 C41 C42 O6 180.0(4) . . . . ?
C40 C41 C42 N4 176.9(4) . . . . ?
C56 C41 C42 N4 -1.0(6) . . . . ?
C42 N4 C43 O7 -175.4(4) . . . . ?
C57 N4 C43 O7 -2.3(6) . . . . ?
C42 N4 C43 C44 2.9(6) . . . . ?
C57 N4 C43 C44 176.0(3) . . . . ?
O7 C43 C44 C45 -4.9(6) . . . . ?
N4 C43 C44 C45 176.9(3) . . . . ?
O7 C43 C44 C56 174.7(4) . . . . ?
N4 C43 C44 C56 -3.5(5) . . . . ?
C56 C44 C45 C46 -2.6(5) . . . . ?
C43 C44 C45 C46 177.0(3) . . . . ?
C97 O16 C46 C45 -86.3(4) . . . . ?
C97 O16 C46 C47 95.2(4) . . . . ?
C44 C45 C46 O16 179.2(3) . . . . ?
C44 C45 C46 C47 -2.3(5) . . . . ?
O16 C46 C47 C55 -175.2(3) . . . . ?
C45 C46 C47 C55 6.4(5) . . . . ?
O16 C46 C47 C48 6.3(5) . . . . ?
C45 C46 C47 C48 -172.1(3) . . . . ?
C46 C47 C48 C49 10.2(5) . . . . ?
C55 C47 C48 C49 -168.3(3) . . . . ?
C46 C47 C48 C54 -172.1(3) . . . . ?
C55 C47 C48 C54 9.4(4) . . . . ?
C54 C48 C49 C50 2.0(5) . . . . ?
C47 C48 C49 C50 179.7(3) . . . . ?
C48 C49 C50 C51 0.7(6) . . . . ?
C49 C50 C51 C53 -1.3(5) . . . . ?
C49 C50 C51 C52 -178.3(3) . . . . ?
C33 N3 C52 O8 -176.8(4) . . . . ?
C32 N3 C52 O8 8.8(5) . . . . ?
C33 N3 C52 C51 3.9(5) . . . . ?
C32 N3 C52 C51 -170.4(3) . . . . ?
C50 C51 C52 O8 -2.3(6) . . . . ?
C53 C51 C52 O8 -179.2(4) . . . . ?
C50 C51 C52 N3 176.9(3) . . . . ?
C53 C51 C52 N3 0.0(5) . . . . ?
C50 C51 C53 C54 -0.9(5) . . . . ?
C52 C51 C53 C54 176.0(3) . . . . ?
C50 C51 C53 C34 -179.8(3) . . . . ?
C52 C51 C53 C34 -2.9(5) . . . . ?
C35 C34 C53 C51 -178.3(3) . . . . ?
C33 C34 C53 C51 2.2(5) . . . . ?
C35 C34 C53 C54 2.8(5) . . . . ?
C33 C34 C53 C54 -176.7(3) . . . . ?
C51 C53 C54 C37 -176.1(3) . . . . ?
C34 C53 C54 C37 2.8(4) . . . . ?
C51 C53 C54 C48 3.6(5) . . . . ?
C34 C53 C54 C48 -177.5(3) . . . . ?
C36 C37 C54 C53 -6.6(4) . . . . ?
C38 C37 C54 C53 172.2(3) . . . . ?
C36 C37 C54 C48 173.6(3) . . . . ?
C38 C37 C54 C48 -7.6(4) . . . . ?
C49 C48 C54 C53 -4.1(4) . . . . ?
C47 C48 C54 C53 178.1(3) . . . . ?
C49 C48 C54 C37 175.6(3) . . . . ?
C47 C48 C54 C37 -2.2(4) . . . . ?
C46 C47 C55 C56 -5.8(4) . . . . ?
C48 C47 C55 C56 172.8(3) . . . . ?
C46 C47 C55 C38 174.5(3) . . . . ?
C48 C47 C55 C38 -6.9(5) . . . . ?
C39 C38 C55 C56 -4.4(5) . . . . ?
C37 C38 C55 C56 177.4(3) . . . . ?
C39 C38 C55 C47 175.3(3) . . . . ?
C37 C38 C55 C47 -2.8(5) . . . . ?
C40 C41 C56 C44 -177.6(4) . . . . ?
C42 C41 C56 C44 0.3(5) . . . . ?
C40 C41 C56 C55 0.9(5) . . . . ?
C42 C41 C56 C55 178.9(3) . . . . ?
C45 C44 C56 C41 -178.4(3) . . . . ?
C43 C44 C56 C41 2.0(5) . . . . ?
C45 C44 C56 C55 3.0(5) . . . . ?
C43 C44 C56 C55 -176.5(3) . . . . ?
C47 C55 C56 C41 -177.3(3) . . . . ?
C38 C55 C56 C41 2.5(5) . . . . ?
C47 C55 C56 C44 1.3(5) . . . . ?
C38 C55 C56 C44 -179.0(3) . . . . ?
C43 N4 C57 C58 -87.4(4) . . . . ?
C42 N4 C57 C58 86.2(4) . . . . ?
N4 C57 C58 C63 87.8(4) . . . . ?
N4 C57 C58 C59 -87.3(4) . . . . ?
C63 C58 C59 C60 -3.6(5) . . . . ?
C57 C58 C59 C60 171.6(3) . . . . ?
C58 C59 C60 C61 -0.9(5) . . . . ?
C59 C60 C61 C62 5.2(5) . . . . ?
C59 C60 C61 C64 -169.1(3) . . . . ?
C60 C61 C62 C63 -5.2(5) . . . . ?
C64 C61 C62 C63 169.0(3) . . . . ?
C59 C58 C63 C62 3.6(5) . . . . ?
C57 C58 C63 C62 -171.6(3) . . . . ?
C61 C62 C63 C58 0.8(5) . . . . ?
C1 N1 C64 C61 85.9(4) . . . . ?
C20 N1 C64 C61 -89.4(4) . . . . ?
C62 C61 C64 N1 -88.7(4) . . . . ?
C60 C61 C64 N1 85.5(4) . . . . ?
C7 O9 C65 C70 7.8(5) . . . . ?
C7 O9 C65 C66 -172.4(3) . . . . ?
O9 C65 C66 C67 -179.5(4) . . . . ?
C70 C65 C66 C67 0.3(7) . . . . ?
C65 C66 C67 C68 0.7(9) . . . . ?
C66 C67 C68 C69 -0.7(10) . . . . ?
C71 O10 C69 C68 -3.1(8) . . . . ?
C71 O10 C69 C70 178.0(5) . . . . ?
C67 C68 C69 O10 -179.3(6) . . . . ?
C67 C68 C69 C70 -0.4(9) . . . . ?
O9 C65 C70 C69 178.4(4) . . . . ?
C66 C65 C70 C69 -1.4(6) . . . . ?
O10 C69 C70 C65 -179.6(4) . . . . ?
C68 C69 C70 C65 1.4(7) . . . . ?
C69 O10 C71 C72 179.4(5) . . . . ?
O10 C71 C72 C73 -65.5(8) . . . . ?
C71 C72 C73 C74 -166.5(6) . . . . ?
C72 C73 C74 C75 178.8(6) . . . . ?
C73 C74 C75 C76 76.7(8) . . . . ?
C77 O11 C76 C75 -176.2(5) . . . . ?
C74 C75 C76 O11 -77.6(7) . . . . ?
C76 O11 C77 C78 -12.5(8) . . . . ?
C76 O11 C77 C82 168.5(5) . . . . ?
O11 C77 C78 C79 -179.9(5) . . . . ?
C82 C77 C78 C79 -0.9(8) . . . . ?
C77 C78 C79 C80 -0.5(8) . . . . ?
C78 C79 C80 C81 1.1(7) . . . . ?
C79 C80 C81 C82 -0.3(6) . . . . ?
C79 C80 C81 O12 -178.2(4) . . . . ?
C17 O12 C81 C82 15.0(5) . . . . ?
C17 O12 C81 C80 -167.0(3) . . . . ?
C80 C81 C82 C77 -1.1(6) . . . . ?
O12 C81 C82 C77 176.7(4) . . . . ?
O11 C77 C82 C81 -179.2(4) . . . . ?
C78 C77 C82 C81 1.7(7) . . . . ?
C36 O13 C83 C88 4.4(11) . . . . ?
C36 O13 C83 C84 -175.5(6) . . . . ?
C88 C83 C84 C85 -0.2(14) . . . . ?
O13 C83 C84 C85 179.6(9) . . . . ?
C83 C84 C85 C86 1.3(12) . . . . ?
C84 C85 C86 C87 -1.4(11) . . . . ?
C89 O14 C87 C88 -169.2(9) . . . . ?
C89 O14 C87 C86 10.7(12) . . . . ?
C85 C86 C87 O14 -179.5(7) . . . . ?
C85 C86 C87 C88 0.4(12) . . . . ?
C84 C83 C88 C87 -0.8(14) . . . . ?
O13 C83 C88 C87 179.4(9) . . . . ?
O14 C87 C88 C83 -179.4(8) . . . . ?
C86 C87 C88 C83 0.7(13) . . . . ?
C87 O14 C89 C90 153.9(8) . . . . ?
O14 C89 C90 C91 -72.1(11) . . . . ?
C89 C90 C91 C92 -171.7(9) . . . . ?
C90 C91 C92 C93 174.0(9) . . . . ?
C91 C92 C93 C94 71.5(14) . . . . ?
C95 O15 C94 C93 172.7(10) . . . . ?
C92 C93 C94 O15 70.7(14) . . . . ?
C36 O13 C583 C584 -170.2(14) . . . . ?
C36 O13 C583 C588 12(3) . . . . ?
C588 C583 C584 C585 -2(3) . . . . ?
O13 C583 C584 C585 180(2) . . . . ?
C583 C584 C585 C586 2(3) . . . . ?
C584 C585 C586 C587 -3(3) . . . . ?
C589 O514 C587 C586 170.3(18) . . . . ?
C589 O514 C587 C588 -9(3) . . . . ?
C585 C586 C587 O514 -176.7(15) . . . . ?
C585 C586 C587 C588 3(3) . . . . ?
C584 C583 C588 C587 2(3) . . . . ?
O13 C583 C588 C587 -180(2) . . . . ?
O514 C587 C588 C583 176.8(19) . . . . ?
C586 C587 C588 C583 -3(3) . . . . ?
C587 O514 C589 C590 176.6(19) . . . . ?
O514 C589 C590 C591 172(2) . . . . ?
C589 C590 C591 C592 -71(3) . . . . ?
C590 C591 C592 C593 -162(3) . . . . ?
C591 C592 C593 C594 166(2) . . . . ?
C95 O515 C594 C593 45(3) . . . . ?
C592 C593 C594 O515 65(4) . . . . ?
C94 O15 C95 C100 -167.7(10) . . . . ?
C94 O15 C95 C96 31.0(15) . . . . ?
C594 O515 C95 C100 63(3) . . . . ?
C594 O515 C95 C96 -142(2) . . . . ?
O15 C95 C96 C97 163.7(9) . . . . ?
C100 C95 C96 C97 3.3(13) . . . . ?
O515 C95 C96 C97 -151.4(12) . . . . ?
C95 C96 C97 O16 178.3(6) . . . . ?
C95 C96 C97 C98 -2.0(10) . . . . ?
C46 O16 C97 C96 2.8(6) . . . . ?
C46 O16 C97 C98 -176.8(3) . . . . ?
C96 C97 C98 C99 0.4(7) . . . . ?
O16 C97 C98 C99 -179.9(3) . . . . ?
C97 C98 C99 C100 -0.1(7) . . . . ?
O15 C95 C100 C99 -165.1(8) . . . . ?
C96 C95 C100 C99 -3.0(13) . . . . ?
O515 C95 C100 C99 152.1(11) . . . . ?
C98 C99 C100 C95 1.4(11) . . . . ?
C122 C101 C102 C119 1.4(5) . . . . ?
C106 C101 C102 C119 -177.6(3) . . . . ?
C122 C101 C102 C103 -178.8(3) . . . . ?
C106 C101 C102 C103 2.2(4) . . . . ?
C119 C102 C103 C116 1.0(5) . . . . ?
C101 C102 C103 C116 -178.7(3) . . . . ?
C119 C102 C103 C104 -179.1(3) . . . . ?
C101 C102 C103 C104 1.2(4) . . . . ?
C116 C103 C104 C113 -2.7(5) . . . . ?
C102 C103 C104 C113 177.4(3) . . . . ?
C116 C103 C104 C105 176.9(3) . . . . ?
C102 C103 C104 C105 -3.0(5) . . . . ?
C113 C104 C105 C110 0.3(5) . . . . ?
C103 C104 C105 C110 -179.2(3) . . . . ?
C113 C104 C105 C106 -178.9(3) . . . . ?
C103 C104 C105 C106 1.5(5) . . . . ?
C110 C105 C106 C107 2.3(5) . . . . ?
C104 C105 C106 C107 -178.4(3) . . . . ?
C110 C105 C106 C101 -177.4(3) . . . . ?
C104 C105 C106 C101 1.9(5) . . . . ?
C122 C101 C106 C107 -2.4(5) . . . . ?
C102 C101 C106 C107 176.5(3) . . . . ?
C122 C101 C106 C105 177.3(3) . . . . ?
C102 C101 C106 C105 -3.7(4) . . . . ?
C105 C106 C107 C124 -178.6(3) . . . . ?
C101 C106 C107 C124 1.2(5) . . . . ?
C105 C106 C107 C108 0.1(5) . . . . ?
C101 C106 C107 C108 179.9(3) . . . . ?
C106 C107 C108 C109 -1.9(6) . . . . ?
C124 C107 C108 C109 176.7(4) . . . . ?
C107 C108 C109 C110 1.2(7) . . . . ?
C104 C105 C110 C109 177.7(3) . . . . ?
C106 C105 C110 C109 -3.0(5) . . . . ?
C104 C105 C110 C111 -1.8(5) . . . . ?
C106 C105 C110 C111 177.5(3) . . . . ?
C108 C109 C110 C105 1.3(7) . . . . ?
C108 C109 C110 C111 -179.2(4) . . . . ?
C105 C110 C111 C112 1.9(6) . . . . ?
C109 C110 C111 C112 -177.5(4) . . . . ?
C110 C111 C112 C113 -0.5(6) . . . . ?
C105 C104 C113 C112 1.1(5) . . . . ?
C103 C104 C113 C112 -179.3(3) . . . . ?
C105 C104 C113 C114 -178.4(3) . . . . ?
C103 C104 C113 C114 1.2(5) . . . . ?
C111 C112 C113 C104 -1.0(6) . . . . ?
C111 C112 C113 C114 178.4(4) . . . . ?
C104 C113 C114 C115 0.5(5) . . . . ?
C112 C113 C114 C115 -178.9(4) . . . . ?
C113 C114 C115 C116 -0.8(6) . . . . ?
C102 C103 C116 C115 -177.7(3) . . . . ?
C104 C103 C116 C115 2.5(5) . . . . ?
C102 C103 C116 C117 1.1(5) . . . . ?
C104 C103 C116 C117 -178.8(3) . . . . ?
C114 C115 C116 C103 -0.7(6) . . . . ?
C114 C115 C116 C117 -179.4(4) . . . . ?
C103 C116 C117 C118 -1.1(6) . . . . ?
C115 C116 C117 C118 177.6(4) . . . . ?
C116 C117 C118 C119 -1.0(6) . . . . ?
C103 C102 C119 C120 177.0(3) . . . . ?
C101 C102 C119 C120 -3.3(5) . . . . ?
C103 C102 C119 C118 -3.1(5) . . . . ?
C101 C102 C119 C118 176.7(3) . . . . ?
C117 C118 C119 C120 -177.0(4) . . . . ?
C117 C118 C119 C102 3.0(6) . . . . ?
C102 C119 C120 C121 2.1(6) . . . . ?
C118 C119 C120 C121 -177.8(4) . . . . ?
C119 C120 C121 C122 0.9(6) . . . . ?
C106 C101 C122 C123 1.3(5) . . . . ?
C102 C101 C122 C123 -177.7(3) . . . . ?
C106 C101 C122 C121 -179.4(3) . . . . ?
C102 C101 C122 C121 1.6(5) . . . . ?
C120 C121 C122 C101 -2.8(5) . . . . ?
C120 C121 C122 C123 176.4(4) . . . . ?
C101 C122 C123 C124 1.1(5) . . . . ?
C121 C122 C123 C124 -178.2(4) . . . . ?
C122 C123 C124 C107 -2.4(6) . . . . ?
C106 C107 C124 C123 1.2(6) . . . . ?
C108 C107 C124 C123 -177.4(4) . . . . ?
C220 N201 C201 O201 175.8(5) . . . . ?
C264 N201 C201 O201 3.1(8) . . . . ?
C220 N201 C201 C202 -3.7(8) . . . . ?
C264 N201 C201 C202 -176.4(4) . . . . ?
O201 C201 C202 C203 2.3(8) . . . . ?
N201 C201 C202 C203 -178.2(4) . . . . ?
O201 C201 C202 C221 -175.9(5) . . . . ?
N201 C201 C202 C221 3.6(7) . . . . ?
C221 C202 C203 C204 -0.5(7) . . . . ?
C201 C202 C203 C204 -178.8(4) . . . . ?
C202 C203 C204 C205 0.1(7) . . . . ?
C203 C204 C205 C222 2.4(6) . . . . ?
C203 C204 C205 C206 179.9(4) . . . . ?
C204 C205 C206 C207 13.1(5) . . . . ?
C222 C205 C206 C207 -169.5(3) . . . . ?
C204 C205 C206 C223 -165.4(3) . . . . ?
C222 C205 C206 C223 12.0(5) . . . . ?
C265 O209 C207 C208 -91.4(4) . . . . ?
C265 O209 C207 C206 91.5(4) . . . . ?
C223 C206 C207 C208 9.4(5) . . . . ?
C205 C206 C207 C208 -169.1(3) . . . . ?
C223 C206 C207 O209 -173.7(3) . . . . ?
C205 C206 C207 O209 7.7(5) . . . . ?
O209 C207 C208 C209 -179.9(3) . . . . ?
C206 C207 C208 C209 -2.9(5) . . . . ?
C207 C208 C209 C224 -4.4(5) . . . . ?
C207 C208 C209 C210 174.9(3) . . . . ?
C211 N202 C210 O202 -177.8(4) . . . . ?
C225 N202 C210 O202 -4.5(6) . . . . ?
C211 N202 C210 C209 1.5(6) . . . . ?
C225 N202 C210 C209 174.8(3) . . . . ?
C208 C209 C210 O202 -4.8(6) . . . . ?
C224 C209 C210 O202 174.5(4) . . . . ?
C208 C209 C210 N202 175.9(3) . . . . ?
C224 C209 C210 N202 -4.8(5) . . . . ?
C210 N202 C211 O203 -179.5(4) . . . . ?
C225 N202 C211 O203 7.2(5) . . . . ?
C210 N202 C211 C212 1.1(6) . . . . ?
C225 N202 C211 C212 -172.2(3) . . . . ?
O203 C211 C212 C213 -3.1(6) . . . . ?
N202 C211 C212 C213 176.3(3) . . . . ?
O203 C211 C212 C224 179.9(4) . . . . ?
N202 C211 C212 C224 -0.7(5) . . . . ?
C224 C212 C213 C214 -1.9(5) . . . . ?
C211 C212 C213 C214 -178.9(3) . . . . ?
C212 C213 C214 C215 0.7(5) . . . . ?
C213 C214 C215 C223 1.9(5) . . . . ?
C213 C214 C215 C216 -179.6(3) . . . . ?
C214 C215 C216 C217 13.0(5) . . . . ?
C223 C215 C216 C217 -168.6(3) . . . . ?
C214 C215 C216 C222 -166.5(3) . . . . ?
C223 C215 C216 C222 11.9(5) . . . . ?
C222 C216 C217 C218 8.9(6) . . . . ?
C215 C216 C217 C218 -170.6(4) . . . . ?
C222 C216 C217 O212 -172.8(3) . . . . ?
C215 C216 C217 O212 7.7(6) . . . . ?
C481 O212 C217 C218 -89.7(5) . . . . ?
C281 O212 C217 C218 -85.7(6) . . . . ?
C481 O212 C217 C216 91.9(5) . . . . ?
C281 O212 C217 C216 95.9(6) . . . . ?
C216 C217 C218 C219 -1.9(7) . . . . ?
O212 C217 C218 C219 179.7(4) . . . . ?
C217 C218 C219 C221 -4.4(7) . . . . ?
C217 C218 C219 C220 176.3(4) . . . . ?
C201 N201 C220 O204 -175.9(5) . . . . ?
C264 N201 C220 O204 -3.3(8) . . . . ?
C201 N201 C220 C219 3.0(7) . . . . ?
C264 N201 C220 C219 175.6(4) . . . . ?
C218 C219 C220 O204 -4.1(8) . . . . ?
C221 C219 C220 O204 176.7(5) . . . . ?
C218 C219 C220 N201 177.0(5) . . . . ?
C221 C219 C220 N201 -2.3(7) . . . . ?
C218 C219 C221 C202 -176.9(4) . . . . ?
C220 C219 C221 C202 2.4(6) . . . . ?
C218 C219 C221 C222 3.4(6) . . . . ?
C220 C219 C221 C222 -177.4(4) . . . . ?
C203 C202 C221 C219 178.8(4) . . . . ?
C201 C202 C221 C219 -3.0(6) . . . . ?
C203 C202 C221 C222 -1.5(6) . . . . ?
C201 C202 C221 C222 176.7(4) . . . . ?
C219 C221 C222 C216 3.8(5) . . . . ?
C202 C221 C222 C216 -175.9(3) . . . . ?
C219 C221 C222 C205 -176.3(3) . . . . ?
C202 C221 C222 C205 3.9(5) . . . . ?
C217 C216 C222 C221 -9.7(5) . . . . ?
C215 C216 C222 C221 169.9(3) . . . . ?
C217 C216 C222 C205 170.5(3) . . . . ?
C215 C216 C222 C205 -10.0(5) . . . . ?
C204 C205 C222 C221 -4.4(5) . . . . ?
C206 C205 C222 C221 178.1(3) . . . . ?
C204 C205 C222 C216 175.5(3) . . . . ?
C206 C205 C222 C216 -2.1(5) . . . . ?
C214 C215 C223 C224 -3.3(5) . . . . ?
C216 C215 C223 C224 178.2(3) . . . . ?
C214 C215 C223 C206 176.7(3) . . . . ?
C216 C215 C223 C206 -1.8(5) . . . . ?
C207 C206 C223 C224 -8.7(5) . . . . ?
C205 C206 C223 C224 169.9(3) . . . . ?
C207 C206 C223 C215 171.3(3) . . . . ?
C205 C206 C223 C215 -10.1(5) . . . . ?
C213 C212 C224 C209 -179.4(3) . . . . ?
C211 C212 C224 C209 -2.5(5) . . . . ?
C213 C212 C224 C223 0.4(5) . . . . ?
C211 C212 C224 C223 177.3(3) . . . . ?
C208 C209 C224 C212 -175.4(3) . . . . ?
C210 C209 C224 C212 5.3(5) . . . . ?
C208 C209 C224 C223 4.7(5) . . . . ?
C210 C209 C224 C223 -174.5(3) . . . . ?
C215 C223 C224 C212 2.2(5) . . . . ?
C206 C223 C224 C212 -177.8(3) . . . . ?
C215 C223 C224 C209 -178.0(3) . . . . ?
C206 C223 C224 C209 2.0(5) . . . . ?
C210 N202 C225 C226 -87.5(4) . . . . ?
C211 N202 C225 C226 86.4(4) . . . . ?
N202 C225 C226 C231 -86.4(4) . . . . ?
N202 C225 C226 C227 86.5(4) . . . . ?
C231 C226 C227 C228 3.3(5) . . . . ?
C225 C226 C227 C228 -169.8(3) . . . . ?
C226 C227 C228 C229 0.9(5) . . . . ?
C227 C228 C229 C230 -4.5(5) . . . . ?
C227 C228 C229 C232 170.9(3) . . . . ?
C228 C229 C230 C231 3.9(5) . . . . ?
C232 C229 C230 C231 -171.5(3) . . . . ?
C229 C230 C231 C226 0.3(5) . . . . ?
C227 C226 C231 C230 -3.9(5) . . . . ?
C225 C226 C231 C230 169.3(3) . . . . ?
C233 N203 C232 C229 -90.3(4) . . . . ?
C252 N203 C232 C229 86.3(4) . . . . ?
C228 C229 C232 N203 -89.9(4) . . . . ?
C230 C229 C232 N203 85.2(4) . . . . ?
C252 N203 C233 O205 -179.1(4) . . . . ?
C232 N203 C233 O205 -2.7(6) . . . . ?
C252 N203 C233 C234 0.4(5) . . . . ?
C232 N203 C233 C234 176.8(3) . . . . ?
O205 C233 C234 C235 -5.5(6) . . . . ?
N203 C233 C234 C235 175.0(3) . . . . ?
O205 C233 C234 C253 174.8(4) . . . . ?
N203 C233 C234 C253 -4.7(5) . . . . ?
C253 C234 C235 C236 -3.3(5) . . . . ?
C233 C234 C235 C236 177.0(3) . . . . ?
C234 C235 C236 O213 174.7(3) . . . . ?
C234 C235 C236 C237 -5.9(5) . . . . ?
C283 O213 C236 C235 -107(2) . . . . ?
C483 O213 C236 C235 -102(2) . . . . ?
C283 O213 C236 C237 73(2) . . . . ?
C483 O213 C236 C237 78(2) . . . . ?
C235 C236 C237 C254 11.9(5) . . . . ?
O213 C236 C237 C254 -168.7(3) . . . . ?
C235 C236 C237 C238 -168.3(3) . . . . ?
O213 C236 C237 C238 11.2(5) . . . . ?
C236 C237 C238 C239 15.2(5) . . . . ?
C254 C237 C238 C239 -165.0(3) . . . . ?
C236 C237 C238 C255 -168.5(3) . . . . ?
C254 C237 C238 C255 11.4(4) . . . . ?
C255 C238 C239 C240 3.6(5) . . . . ?
C237 C238 C239 C240 180.0(3) . . . . ?
C238 C239 C240 C241 1.3(5) . . . . ?
C239 C240 C241 C256 -3.5(5) . . . . ?
C239 C240 C241 C242 -179.7(3) . . . . ?
C243 N204 C242 O206 -179.1(4) . . . . ?
C257 N204 C242 O206 8.0(6) . . . . ?
C243 N204 C242 C241 1.3(6) . . . . ?
C257 N204 C242 C241 -171.6(3) . . . . ?
C240 C241 C242 O206 -3.0(6) . . . . ?
C256 C241 C242 O206 -179.2(4) . . . . ?
C240 C241 C242 N204 176.6(3) . . . . ?
C256 C241 C242 N204 0.4(5) . . . . ?
C242 N204 C243 O207 179.7(4) . . . . ?
C257 N204 C243 O207 -7.5(6) . . . . ?
C242 N204 C243 C244 -1.8(6) . . . . ?
C257 N204 C243 C244 171.1(3) . . . . ?
O207 C243 C244 C245 0.7(6) . . . . ?
N204 C243 C244 C245 -177.8(3) . . . . ?
O207 C243 C244 C256 179.3(4) . . . . ?
N204 C243 C244 C256 0.8(5) . . . . ?
C256 C244 C245 C246 -2.2(5) . . . . ?
C243 C244 C245 C246 176.4(3) . . . . ?
C299 O216 C246 C247 84.6(4) . . . . ?
C299 O216 C246 C245 -97.2(3) . . . . ?
C244 C245 C246 O216 -178.8(3) . . . . ?
C244 C245 C246 C247 -0.7(5) . . . . ?
O216 C246 C247 C255 -177.6(3) . . . . ?
C245 C246 C247 C255 4.4(5) . . . . ?
O216 C246 C247 C248 4.6(5) . . . . ?
C245 C246 C247 C248 -173.5(3) . . . . ?
C246 C247 C248 C249 7.9(5) . . . . ?
C255 C247 C248 C249 -169.9(3) . . . . ?
C246 C247 C248 C254 -173.6(3) . . . . ?
C255 C247 C248 C254 8.6(4) . . . . ?
C254 C248 C249 C250 2.4(4) . . . . ?
C247 C248 C249 C250 -179.1(3) . . . . ?
C248 C249 C250 C251 -0.9(5) . . . . ?
C249 C250 C251 C253 -0.3(5) . . . . ?
C249 C250 C251 C252 -178.5(3) . . . . ?
C233 N203 C252 O208 -178.1(4) . . . . ?
C232 N203 C252 O208 5.6(5) . . . . ?
C233 N203 C252 C251 3.0(5) . . . . ?
C232 N203 C252 C251 -173.4(3) . . . . ?
C250 C251 C252 O208 -3.1(6) . . . . ?
C253 C251 C252 O208 178.7(4) . . . . ?
C250 C251 C252 N203 175.8(3) . . . . ?
C253 C251 C252 N203 -2.4(5) . . . . ?
C250 C251 C253 C234 -179.8(3) . . . . ?
C252 C251 C253 C234 -1.6(5) . . . . ?
C250 C251 C253 C254 -0.1(5) . . . . ?
C252 C251 C253 C254 178.1(3) . . . . ?
C235 C234 C253 C251 -174.5(3) . . . . ?
C233 C234 C253 C251 5.2(5) . . . . ?
C235 C234 C253 C254 5.8(5) . . . . ?
C233 C234 C253 C254 -174.5(3) . . . . ?
C251 C253 C254 C237 -179.3(3) . . . . ?
C234 C253 C254 C237 0.4(4) . . . . ?
C251 C253 C254 C248 1.7(4) . . . . ?
C234 C253 C254 C248 -178.6(3) . . . . ?
C236 C237 C254 C253 -8.9(4) . . . . ?
C238 C237 C254 C253 171.2(3) . . . . ?
C236 C237 C254 C248 170.1(3) . . . . ?
C238 C237 C254 C248 -9.7(4) . . . . ?
C249 C248 C254 C253 -2.7(4) . . . . ?
C247 C248 C254 C253 178.7(3) . . . . ?
C249 C248 C254 C237 178.2(3) . . . . ?
C247 C248 C254 C237 -0.3(4) . . . . ?
C239 C238 C255 C256 -6.2(4) . . . . ?
C237 C238 C255 C256 177.3(3) . . . . ?
C239 C238 C255 C247 173.3(3) . . . . ?
C237 C238 C255 C247 -3.1(4) . . . . ?
C246 C247 C255 C256 -5.3(4) . . . . ?
C248 C247 C255 C256 172.7(3) . . . . ?
C246 C247 C255 C238 175.2(3) . . . . ?
C248 C247 C255 C238 -6.9(4) . . . . ?
C245 C244 C256 C241 179.2(3) . . . . ?
C243 C244 C256 C241 0.7(5) . . . . ?
C245 C244 C256 C255 1.1(5) . . . . ?
C243 C244 C256 C255 -177.5(3) . . . . ?
C240 C241 C256 C244 -177.5(3) . . . . ?
C242 C241 C256 C244 -1.3(5) . . . . ?
C240 C241 C256 C255 0.7(5) . . . . ?
C242 C241 C256 C255 176.9(3) . . . . ?
C238 C255 C256 C244 -177.7(3) . . . . ?
C247 C255 C256 C244 2.7(5) . . . . ?
C238 C255 C256 C241 4.1(5) . . . . ?
C247 C255 C256 C241 -175.4(3) . . . . ?
C242 N204 C257 C258 86.4(4) . . . . ?
C243 N204 C257 C258 -87.0(4) . . . . ?
N204 C257 C258 C259 89.0(4) . . . . ?
N204 C257 C258 C263 -85.3(4) . . . . ?
C263 C258 C259 C260 4.4(5) . . . . ?
C257 C258 C259 C260 -170.1(3) . . . . ?
C258 C259 C260 C261 0.3(5) . . . . ?
C259 C260 C261 C262 -3.9(5) . . . . ?
C259 C260 C261 C264 171.6(4) . . . . ?
C260 C261 C262 C263 2.7(6) . . . . ?
C264 C261 C262 C263 -173.0(4) . . . . ?
C261 C262 C263 C258 2.0(6) . . . . ?
C259 C258 C263 C262 -5.6(5) . . . . ?
C257 C258 C263 C262 168.9(3) . . . . ?
C220 N201 C264 C261 -92.3(5) . . . . ?
C201 N201 C264 C261 80.9(5) . . . . ?
C260 C261 C264 N201 -93.8(5) . . . . ?
C262 C261 C264 N201 81.7(5) . . . . ?
C207 O209 C265 C270 -6.8(6) . . . . ?
C207 O209 C265 C266 171.6(3) . . . . ?
O209 C265 C266 C267 178.0(4) . . . . ?
C270 C265 C266 C267 -3.6(6) . . . . ?
C265 C266 C267 C268 2.0(8) . . . . ?
C266 C267 C268 C269 1.7(11) . . . . ?
C267 C268 C269 C270 -3.9(13) . . . . ?
C267 C268 C269 O210 174.0(8) . . . . ?
O209 C265 C270 C269 179.7(6) . . . . ?
C266 C265 C270 C269 1.4(8) . . . . ?
C268 C269 C270 C265 2.4(11) . . . . ?
O210 C269 C270 C265 -175.8(7) . . . . ?
C268 C269 O210 C471 47.0(14) . . . . ?
C270 C269 O210 C471 -134.9(10) . . . . ?
C268 C269 O210 C271 -21.1(17) . . . . ?
C270 C269 O210 C271 156.9(12) . . . . ?
C269 O210 C271 C272 -174.0(12) . . . . ?
O210 C271 C272 C273 -63(2) . . . . ?
C271 C272 C273 C274 69(3) . . . . ?
C272 C273 C274 C275 101(2) . . . . ?
C273 C274 C275 C276 166.9(14) . . . . ?
C274 C275 C276 O211 64(2) . . . . ?
C277 O211 C276 C275 -176.3(13) . . . . ?
C269 O210 C471 C472 -159.2(12) . . . . ?
O210 C471 C472 C473 -43(2) . . . . ?
C471 C472 C473 C474 -52(3) . . . . ?
C472 C473 C474 C475 -77(3) . . . . ?
C473 C474 C475 C476 -173.0(17) . . . . ?
C477 O411 C476 C475 -179.7(11) . . . . ?
C474 C475 C476 O411 -58(2) . . . . ?
C276 O211 C277 C278 1.6(17) . . . . ?
C276 O211 C277 C282 178.8(11) . . . . ?
O211 C277 C278 C279 177.1(12) . . . . ?
C282 C277 C278 C279 0.0 . . . . ?
C277 C278 C279 C280 0.0 . . . . ?
C278 C279 C280 C281 0.0 . . . . ?
C279 C280 C281 C282 0.0 . . . . ?
C279 C280 C281 O212 -177.3(8) . . . . ?
C217 O212 C281 C280 124.7(6) . . . . ?
C217 O212 C281 C282 -52.5(8) . . . . ?
C280 C281 C282 C277 0.0 . . . . ?
O212 C281 C282 C277 177.2(8) . . . . ?
O211 C277 C282 C281 -177.5(10) . . . . ?
C278 C277 C282 C281 0.0 . . . . ?
C476 O411 C477 C478 8.8(14) . . . . ?
C476 O411 C477 C482 -174.5(9) . . . . ?
O411 C477 C478 C479 176.5(9) . . . . ?
C482 C477 C478 C479 0.0 . . . . ?
C477 C478 C479 C480 0.0 . . . . ?
C478 C479 C480 C481 0.0 . . . . ?
C217 O212 C481 C482 -27.2(6) . . . . ?
C217 O212 C481 C480 155.8(4) . . . . ?
C479 C480 C481 O212 177.2(6) . . . . ?
C479 C480 C481 C482 0.0 . . . . ?
O212 C481 C482 C477 -176.8(7) . . . . ?
C480 C481 C482 C477 0.0 . . . . ?
O411 C477 C482 C481 -176.9(8) . . . . ?
C478 C477 C482 C481 0.0 . . . . ?
C236 O213 C283 C288 3(4) . . . . ?
C236 O213 C283 C284 -172(2) . . . . ?
C288 C283 C284 C285 5(5) . . . . ?
O213 C283 C284 C285 -180(3) . . . . ?
C283 C284 C285 C286 -1(4) . . . . ?
C284 C285 C286 C287 -2(3) . . . . ?
C289 O214 C287 C286 -0.3(15) . . . . ?
C289 O214 C287 C288 -176.1(10) . . . . ?
C285 C286 C287 O214 -173.8(12) . . . . ?
C285 C286 C287 C288 1.9(17) . . . . ?
C284 C283 C288 C287 -5(5) . . . . ?
O213 C283 C288 C287 180(2) . . . . ?
O214 C287 C288 C283 177(2) . . . . ?
C286 C287 C288 C283 1(3) . . . . ?
C287 O214 C289 C290 -179.9(10) . . . . ?
O214 C289 C290 C291 -71.3(15) . . . . ?
C289 C290 C291 C292 -172.7(10) . . . . ?
C290 C291 C292 C293 177.1(11) . . . . ?
C291 C292 C293 C294 81.9(14) . . . . ?
C295 O215 C294 C293 -174.2(8) . . . . ?
C292 C293 C294 O215 -67.9(15) . . . . ?
C236 O213 C483 C488 19(4) . . . . ?
C236 O213 C483 C484 -169(3) . . . . ?
C488 C483 C484 C485 -5(5) . . . . ?
O213 C483 C484 C485 -178(3) . . . . ?
C483 C484 C485 C486 0(5) . . . . ?
C484 C485 C486 C487 5(3) . . . . ?
C489 O414 C487 C486 4(2) . . . . ?
C489 O414 C487 C488 -179.2(12) . . . . ?
C485 C486 C487 O414 173.0(17) . . . . ?
C485 C486 C487 C488 -4(2) . . . . ?
C484 C483 C488 C487 6(5) . . . . ?
O213 C483 C488 C487 178(3) . . . . ?
O414 C487 C488 C483 -179(2) . . . . ?
C486 C487 C488 C483 -1(3) . . . . ?
C487 O414 C489 C490 82.1(14) . . . . ?
O414 C489 C490 C491 74.5(11) . . . . ?
C489 C490 C491 C492 -177.2(8) . . . . ?
C490 C491 C492 C493 -164.2(10) . . . . ?
C491 C492 C493 C494 -51.4(15) . . . . ?
C295 O215 C494 C493 -171.4(7) . . . . ?
C492 C493 C494 O215 -55.9(15) . . . . ?
C494 O215 C295 C296 10.9(10) . . . . ?
C294 O215 C295 C296 -13.7(9) . . . . ?
C494 O215 C295 C300 -168.9(7) . . . . ?
C294 O215 C295 C300 166.6(7) . . . . ?
O215 C295 C296 C297 178.0(5) . . . . ?
C300 C295 C296 C297 -2.3(8) . . . . ?
C295 C296 C297 C298 0.8(9) . . . . ?
C296 C297 C298 C299 0.6(8) . . . . ?
C246 O216 C299 C300 9.7(4) . . . . ?
C246 O216 C299 C298 -170.4(3) . . . . ?
C297 C298 C299 O216 179.5(4) . . . . ?
C297 C298 C299 C300 -0.6(6) . . . . ?
O216 C299 C300 C295 179.1(3) . . . . ?
C298 C299 C300 C295 -0.8(5) . . . . ?
O215 C295 C300 C299 -178.0(3) . . . . ?
C296 C295 C300 C299 2.3(7) . . . . ?
C322 C301 C302 C319 0.5(5) . . . . ?
C306 C301 C302 C319 179.7(3) . . . . ?
C322 C301 C302 C303 -179.9(3) . . . . ?
C306 C301 C302 C303 -0.7(4) . . . . ?
C319 C302 C303 C316 1.5(5) . . . . ?
C301 C302 C303 C316 -178.1(3) . . . . ?
C319 C302 C303 C304 -176.7(3) . . . . ?
C301 C302 C303 C304 3.7(4) . . . . ?
C316 C303 C304 C313 -2.3(4) . . . . ?
C302 C303 C304 C313 175.9(3) . . . . ?
C316 C303 C304 C305 178.4(3) . . . . ?
C302 C303 C304 C305 -3.3(4) . . . . ?
C313 C304 C305 C310 1.5(4) . . . . ?
C303 C304 C305 C310 -179.2(3) . . . . ?
C313 C304 C305 C306 -179.3(3) . . . . ?
C303 C304 C305 C306 -0.1(4) . . . . ?
C310 C305 C306 C307 1.9(5) . . . . ?
C304 C305 C306 C307 -177.3(3) . . . . ?
C310 C305 C306 C301 -177.8(3) . . . . ?
C304 C305 C306 C301 3.1(4) . . . . ?
C322 C301 C306 C307 -3.1(5) . . . . ?
C302 C301 C306 C307 177.6(3) . . . . ?
C322 C301 C306 C305 176.5(3) . . . . ?
C302 C301 C306 C305 -2.7(4) . . . . ?
C305 C306 C307 C324 -178.0(3) . . . . ?
C301 C306 C307 C324 1.7(5) . . . . ?
C305 C306 C307 C308 0.7(5) . . . . ?
C301 C306 C307 C308 -179.6(3) . . . . ?
C324 C307 C308 C309 176.6(3) . . . . ?
C306 C307 C308 C309 -2.1(5) . . . . ?
C307 C308 C309 C310 0.9(5) . . . . ?
C306 C305 C310 C311 177.8(3) . . . . ?
C304 C305 C310 C311 -3.1(5) . . . . ?
C306 C305 C310 C309 -3.1(5) . . . . ?
C304 C305 C310 C309 176.0(3) . . . . ?
C308 C309 C310 C305 1.8(5) . . . . ?
C308 C309 C310 C311 -179.2(3) . . . . ?
C305 C310 C311 C312 1.8(5) . . . . ?
C309 C310 C311 C312 -177.2(3) . . . . ?
C310 C311 C312 C313 1.0(6) . . . . ?
C303 C304 C313 C314 2.7(5) . . . . ?
C305 C304 C313 C314 -178.0(3) . . . . ?
C303 C304 C313 C312 -178.0(3) . . . . ?
C305 C304 C313 C312 1.2(5) . . . . ?
C311 C312 C313 C304 -2.5(5) . . . . ?
C311 C312 C313 C314 176.6(3) . . . . ?
C304 C313 C314 C315 -0.9(5) . . . . ?
C312 C313 C314 C315 179.9(3) . . . . ?
C313 C314 C315 C316 -1.4(5) . . . . ?
C314 C315 C316 C303 1.8(5) . . . . ?
C314 C315 C316 C317 -176.7(3) . . . . ?
C304 C303 C316 C315 0.0(5) . . . . ?
C302 C303 C316 C315 -178.2(3) . . . . ?
C304 C303 C316 C317 178.6(3) . . . . ?
C302 C303 C316 C317 0.3(4) . . . . ?
C315 C316 C317 C318 176.2(3) . . . . ?
C303 C316 C317 C318 -2.3(5) . . . . ?
C316 C317 C318 C319 2.3(5) . . . . ?
C303 C302 C319 C320 178.1(3) . . . . ?
C301 C302 C319 C320 -2.3(5) . . . . ?
C303 C302 C319 C318 -1.5(5) . . . . ?
C301 C302 C319 C318 178.0(3) . . . . ?
C317 C318 C319 C302 -0.4(5) . . . . ?
C317 C318 C319 C320 -180.0(3) . . . . ?
C302 C319 C320 C321 2.1(5) . . . . ?
C318 C319 C320 C321 -178.3(3) . . . . ?
C319 C320 C321 C322 0.0(6) . . . . ?
C306 C301 C322 C321 -177.7(3) . . . . ?
C302 C301 C322 C321 1.6(5) . . . . ?
C306 C301 C322 C323 2.3(5) . . . . ?
C302 C301 C322 C323 -178.5(3) . . . . ?
C320 C321 C322 C301 -1.9(6) . . . . ?
C320 C321 C322 C323 178.2(4) . . . . ?
C301 C322 C323 C324 0.1(5) . . . . ?
C321 C322 C323 C324 180.0(4) . . . . ?
C322 C323 C324 C307 -1.5(6) . . . . ?
C306 C307 C324 C323 0.7(5) . . . . ?
C308 C307 C324 C323 -178.0(4) . . . . ?
C6A C1A C2A C3A 1.5(8) . . . . ?
Cl1A C1A C2A C3A 179.9(4) . . . . ?
C1A C2A C3A C4A -1.3(8) . . . . ?
C2A C3A C4A C5A 0.2(7) . . . . ?
C3A C4A C5A C6A 0.8(7) . . . . ?
C2A C1A C6A C5A -0.4(7) . . . . ?
Cl1A C1A C6A C5A -178.9(4) . . . . ?
C4A C5A C6A C1A -0.7(7) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Cl1B C1B C2B C3B 179.0(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Cl1B C1B C6B C5B -179.0(3) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
Cl1E C1E C2E C3E 178.2(5) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
Cl1E C1E C6E C5E -178.2(5) . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
Cl1F C1F C2F C3F -176.7(13) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
Cl1F C1F C6F C5F 176.8(12) . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
Cl1G C1G C2G C3G -178.8(4) . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C4G C5G C6G C1G 0.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
Cl1G C1G C6G C5G 178.8(4) . . . . ?
C6H C1H C2H C3H 0.0 . . . . ?
Cl1H C1H C2H C3H -178.0(19) . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H C6H 0.0 . . . . ?
C4H C5H C6H C1H 0.0 . . . . ?
C2H C1H C6H C5H 0.0 . . . . ?
Cl1H C1H C6H C5H 177.9(19) . . . . ?
