#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:53:05 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569355.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_1569355
loop_
_publ_author_name
'Xie, Meiling'
'Shi, Yanan'
'Zhu, Lingyun'
'Zhang, Jianqi'
'Cheng, Qian'
'Zhang, Hao'
'Yan, Yangjun'
'Zhu, Mingquan'
'Zhou, Huiqiong'
'Lu, Kun'
'Wei, Zhixiang'
_publ_section_title
;
 Selective halogenation of central and end-units of nonfullerene acceptors
 enables enhanced molecular packing and photovoltaic performance
;
_journal_issue                   8
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              3543
_journal_page_last               3551
_journal_paper_doi               10.1039/D3EE01333B
_journal_volume                  16
_journal_year                    2023
_chemical_formula_sum            'C104 H110 F6 N8 O2 S4'
_chemical_formula_weight         1884.10
_chemical_name_systematic        Qx-o-4F
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-04-01 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0928(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0344(4)
_cell_length_b                   27.1704(4)
_cell_length_c                   38.5671(7)
_cell_measurement_reflns_used    44521
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.6780
_cell_measurement_theta_min      1.5060
_cell_volume                     22859.5(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            111895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.499
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             7928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2429
_refine_ls_number_reflns         40359
_refine_ls_number_restraints     1371
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29508
_reflns_number_total             40359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ee01333b2.cif
_cod_data_source_block           150_sq
_cod_depositor_comments
'Adding full bibliography for 1569354--1569355.cif.'
_cod_original_cell_volume        22859.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569355
_shelx_shelxl_version_number     2014/7
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.845
_oxdiff_exptl_absorpt_empirical_full_max 1.230
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.8505(2) 0.64090(14) 0.35264(12) 0.242(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7894(3) 0.60093(19) 0.40488(12) 0.299(3) Uani 1 1 d . . . . .
Cl3 Cl 0.78221(16) 0.70640(12) 0.38939(9) 0.1866(13) Uani 1 1 d . . . . .
C401 C 0.7897(6) 0.6456(4) 0.3751(2) 0.173(5) Uani 1 1 d . . . . .
H401 H 0.7527 0.6396 0.3574 0.207 Uiso 1 1 calc R U . . .
Cl4 Cl 0.558(2) 1.4382(9) 0.2559(8) 0.160(2) Uani 0.256(4) 1 d D . P A 2
Cl5 Cl 0.5261(5) 1.3340(4) 0.2596(3) 0.160(2) Uani 0.256(4) 1 d D . P A 2
Cl6 Cl 0.5416(6) 1.3842(5) 0.3182(3) 0.160(2) Uani 0.256(4) 1 d D . P A 2
C402 C 0.5204(19) 1.3921(8) 0.2742(6) 0.164(5) Uani 0.256(4) 1 d D . P A 2
H402 H 0.4758 1.4008 0.2706 0.197 Uiso 0.256(4) 1 calc R U P A 2
Cl7A Cl 0.7021(10) 1.1825(10) 0.3491(6) 0.171(5) Uani 0.198(4) 1 d D U P B 3
Cl7B Cl 0.6920(6) 1.1651(6) 0.3673(4) 0.171(5) Uani 0.302(4) 1 d D U P B 4
Cl8A Cl 0.7954(10) 1.1464(9) 0.3141(6) 0.205(5) Uani 0.198(4) 1 d D U P B 3
Cl8B Cl 0.8180(6) 1.1483(6) 0.3409(5) 0.205(5) Uani 0.302(4) 1 d D U P B 4
Cl9A Cl 0.8150(9) 1.1467(9) 0.3840(6) 0.213(4) Uani 0.198(4) 1 d D U P B 3
Cl9B Cl 0.7277(5) 1.1580(5) 0.2987(4) 0.213(4) Uani 0.302(4) 1 d D U P B 4
S1 S 0.57106(5) 1.05686(4) 0.39352(3) 0.0467(3) Uani 1 1 d . U . . .
S2 S 0.59195(5) 0.96611(4) 0.48325(3) 0.0423(2) Uani 1 1 d . U . . .
S3 S 0.63949(6) 0.85592(5) 0.23353(3) 0.0602(3) Uani 1 1 d . U . . .
S4 S 0.67772(6) 0.72494(5) 0.29124(3) 0.0607(3) Uani 1 1 d . U . . .
F1 F 0.46692(16) 1.06688(13) 0.21856(8) 0.0868(10) Uani 1 1 d . U . . .
F2 F 0.6387(2) 1.10993(18) 0.22965(13) 0.1335(16) Uani 1 1 d . U . . .
F3 F 0.59163(15) 0.87132(13) 0.67923(8) 0.0857(10) Uani 1 1 d . U . . .
F4 F 0.57989(14) 0.95606(13) 0.71188(7) 0.0833(10) Uani 1 1 d . U . . .
F5 F 0.7146(3) 0.43789(17) 0.33291(16) 0.155(2) Uani 1 1 d . U . . .
F6 F 0.7286(3) 0.40340(15) 0.27086(17) 0.163(2) Uani 1 1 d . U . . .
O1 O 0.58859(15) 0.93233(11) 0.54754(8) 0.0561(8) Uani 1 1 d . U . . .
O2 O 0.6980(2) 0.63035(16) 0.30813(11) 0.1054(16) Uani 1 1 d . U . . .
N1 N 0.56810(17) 1.03522(14) 0.30678(9) 0.0516(9) Uani 1 1 d . U . . .
N2 N 0.60412(19) 0.97235(15) 0.25517(9) 0.0593(10) Uani 1 1 d . U . . .
N3 N 0.61317(16) 0.91864(12) 0.39634(8) 0.0432(8) Uani 1 1 d . U . . .
N4 N 0.63642(17) 0.83901(13) 0.33278(9) 0.0496(9) Uani 1 1 d . U . . .
N5 N 0.5368(3) 1.11770(19) 0.66571(12) 0.0870(15) Uani 1 1 d . U . . .
N6 N 0.5110(3) 1.15340(18) 0.55711(13) 0.0943(17) Uani 1 1 d . U . . .
N7 N 0.7589(3) 0.4926(2) 0.1633(2) 0.146(3) Uani 1 1 d . U . . .
N8 N 0.7273(2) 0.6456(2) 0.14991(14) 0.0841(16) Uani 1 1 d . U . . .
C1 C 0.5358(2) 1.09832(19) 0.26546(12) 0.0610(13) Uani 1 1 d . U . . .
C2 C 0.4886(3) 1.1061(2) 0.23865(13) 0.0669(14) Uani 1 1 d . U . . .
C3 C 0.4602(3) 1.1511(2) 0.23224(15) 0.0788(17) Uani 1 1 d . U . . .
H3 H 0.4279 1.1549 0.2134 0.095 Uiso 1 1 calc R U . . .
C4 C 0.4794(3) 1.1900(2) 0.25342(17) 0.0833(17) Uani 1 1 d . U . . .
H4 H 0.4606 1.2212 0.2492 0.100 Uiso 1 1 calc R U . . .
C5 C 0.5256(3) 1.1840(2) 0.28073(16) 0.0799(16) Uani 1 1 d . U . . .
H5 H 0.5385 1.2110 0.2956 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5537(3) 1.1386(2) 0.28676(14) 0.0690(14) Uani 1 1 d . U . . .
H6 H 0.5858 1.1348 0.3058 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5648(2) 1.04935(18) 0.27329(12) 0.0565(12) Uani 1 1 d . U . . .
C8 C 0.5868(2) 1.01875(19) 0.24784(12) 0.0614(13) Uani 1 1 d . U . . .
C9 C 0.5921(3) 1.0350(2) 0.21134(13) 0.0769(16) Uani 1 1 d . U . . .
C10 C 0.6154(4) 1.0792(3) 0.20367(17) 0.094(2) Uani 1 1 d . U . . .
C11 C 0.6213(4) 1.0961(3) 0.1707(2) 0.126(3) Uani 1 1 d . U . . .
H11 H 0.6374 1.1278 0.1670 0.151 Uiso 1 1 calc R U . . .
C12 C 0.6029(5) 1.0650(4) 0.1437(2) 0.154(4) Uani 1 1 d . U . . .
H12 H 0.6063 1.0751 0.1205 0.184 Uiso 1 1 calc R U . . .
C13 C 0.5789(5) 1.0183(4) 0.14921(19) 0.141(3) Uani 1 1 d . U . . .
H13 H 0.5662 0.9976 0.1297 0.169 Uiso 1 1 calc R U . . .
C14 C 0.5732(4) 1.0012(3) 0.18338(15) 0.119(3) Uani 1 1 d . U . . .
H14 H 0.5578 0.9694 0.1875 0.143 Uiso 1 1 calc R U . . .
C15 C 0.6033(2) 0.95681(17) 0.28861(11) 0.0511(11) Uani 1 1 d . U . . .
C16 C 0.5886(2) 0.98926(16) 0.31463(11) 0.0481(10) Uani 1 1 d . U . . .
C17 C 0.59507(19) 0.97183(16) 0.34993(10) 0.0448(10) Uani 1 1 d . U . . .
C18 C 0.61157(19) 0.92296(16) 0.35996(10) 0.0446(10) Uani 1 1 d . U . . .
C19 C 0.6213(2) 0.88889(16) 0.33301(11) 0.0473(10) Uani 1 1 d . U . . .
C20 C 0.6184(2) 0.90750(17) 0.29811(11) 0.0499(10) Uani 1 1 d . U . . .
C21 C 0.58776(19) 0.99778(15) 0.38095(10) 0.0437(9) Uani 1 1 d . U . . .
C22 C 0.59859(18) 0.96473(15) 0.40844(10) 0.0412(9) Uani 1 1 d . U . . .
C23 C 0.59129(18) 0.98623(15) 0.44085(10) 0.0418(9) Uani 1 1 d . U . . .
C24 C 0.57593(19) 1.03595(15) 0.43694(10) 0.0433(9) Uani 1 1 d . U . . .
C25 C 0.56544(19) 1.05922(15) 0.46803(11) 0.0442(9) Uani 1 1 d . U . . .
C26 C 0.57254(19) 1.02591(15) 0.49641(10) 0.0422(9) Uani 1 1 d . U . . .
C27 C 0.56493(19) 1.04086(15) 0.53062(10) 0.0438(9) Uani 1 1 d . U . . .
H27 H 0.5551 1.0748 0.5321 0.053 Uiso 1 1 calc R U . . .
C28 C 0.56864(19) 1.01683(15) 0.56244(10) 0.0432(9) Uani 1 1 d . U . . .
C29 C 0.58093(19) 0.96424(16) 0.56885(11) 0.0466(10) Uani 1 1 d . U . . .
C30 C 0.5823(2) 0.95581(17) 0.60686(11) 0.0500(10) Uani 1 1 d . U . . .
C31 C 0.5895(2) 0.91138(19) 0.62463(12) 0.0580(12) Uani 1 1 d . U . . .
H31 H 0.5963 0.8815 0.6130 0.070 Uiso 1 1 calc R U . . .
C32 C 0.5864(2) 0.9129(2) 0.66015(13) 0.0659(14) Uani 1 1 d . U . . .
C33 C 0.5791(2) 0.9568(2) 0.67684(12) 0.0647(14) Uani 1 1 d . U . . .
C34 C 0.5715(2) 1.0011(2) 0.65963(12) 0.0590(12) Uani 1 1 d . U . . .
H34 H 0.5656 1.0309 0.6717 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5730(2) 1.00037(17) 0.62333(11) 0.0506(11) Uani 1 1 d . U . . .
C36 C 0.56152(19) 1.03955(16) 0.59616(11) 0.0469(10) Uani 1 1 d . U . . .
C37 C 0.5446(2) 1.08665(17) 0.60289(11) 0.0528(11) Uani 1 1 d . U . . .
C38 C 0.5403(3) 1.1037(2) 0.63793(13) 0.0653(13) Uani 1 1 d . U . . .
C39 C 0.5268(3) 1.12329(19) 0.57687(13) 0.0643(13) Uani 1 1 d . U . . .
C40 C 0.6327(2) 0.86772(17) 0.27721(11) 0.0517(11) Uani 1 1 d . U . . .
C41 C 0.6430(2) 0.82711(17) 0.29855(11) 0.0519(11) Uani 1 1 d . U . . .
C42 C 0.6583(2) 0.78473(17) 0.28061(12) 0.0550(11) Uani 1 1 d . U . . .
C43 C 0.6573(2) 0.79472(18) 0.24493(12) 0.0563(12) Uani 1 1 d . U . . .
C44 C 0.6721(2) 0.75414(19) 0.22538(12) 0.0597(12) Uani 1 1 d D U . . .
C45 C 0.6842(2) 0.71242(19) 0.24673(13) 0.0610(13) Uani 1 1 d . U . . .
C46 C 0.6984(2) 0.66594(19) 0.23310(14) 0.0643(13) Uani 1 1 d . U . . .
H46 H 0.7012 0.6671 0.2088 0.077 Uiso 1 1 calc R U . . .
C47 C 0.7088(2) 0.6201(2) 0.24676(14) 0.0682(14) Uani 1 1 d . U . . .
C48 C 0.7063(3) 0.6046(2) 0.28287(17) 0.0826(17) Uani 1 1 d . U . . .
C49 C 0.7146(3) 0.5506(2) 0.28410(18) 0.0860(18) Uani 1 1 d . U . . .
C50 C 0.7120(4) 0.5199(3) 0.3130(2) 0.110(2) Uani 1 1 d . U . . .
H50 H 0.7070 0.5323 0.3354 0.132 Uiso 1 1 calc R U . . .
C51 C 0.7175(4) 0.4698(3) 0.3063(3) 0.118(3) Uani 1 1 d . U . . .
C52 C 0.7250(4) 0.4531(3) 0.2737(3) 0.117(3) Uani 1 1 d . U . . .
C53 C 0.7283(3) 0.4832(2) 0.2457(2) 0.102(2) Uani 1 1 d . U . . .
H53 H 0.7339 0.4703 0.2235 0.123 Uiso 1 1 calc R U . . .
C54 C 0.7229(3) 0.5342(2) 0.25103(18) 0.0833(18) Uani 1 1 d . U . . .
C55 C 0.7220(2) 0.5760(2) 0.22689(16) 0.0713(15) Uani 1 1 d . U . . .
C56 C 0.7325(2) 0.5740(2) 0.19218(17) 0.0768(17) Uani 1 1 d . U . . .
C57 C 0.7468(3) 0.5271(3) 0.1769(2) 0.100(2) Uani 1 1 d . U . . .
C58 C 0.7306(3) 0.6146(3) 0.16928(18) 0.0702(16) Uani 1 1 d . U . . .
C59 C 0.6495(2) 0.88381(16) 0.42029(11) 0.0485(10) Uani 1 1 d D U . . .
H59A H 0.6280(17) 0.8529(10) 0.4185(10) 0.058 Uiso 1 1 d D U . . .
H59B H 0.6463(19) 0.8947(14) 0.4439(6) 0.058 Uiso 1 1 d D U . . .
C60 C 0.7175(2) 0.88376(16) 0.41734(12) 0.0524(11) Uani 1 1 d D U . . .
H60 H 0.7193 0.8671 0.3944 0.063 Uiso 0.5 1 calc R U P C 1
H60A H 0.7254 0.8803 0.3926 0.063 Uiso 0.5 1 calc R U P D 2
C61A C 0.7459(4) 0.9344(3) 0.4123(2) 0.0525(17) Uani 0.5 1 d D U P E 1
H61A H 0.7867 0.9295 0.4049 0.063 Uiso 0.5 1 calc R U P E 1
H61B H 0.7199 0.9519 0.3932 0.063 Uiso 0.5 1 calc R U P E 1
C61B C 0.7435(9) 0.8396(7) 0.4406(7) 0.055(4) Uani 0.5 1 d D U P E 2
H61C H 0.7393 0.8465 0.4653 0.066 Uiso 0.5 1 calc R U P E 2
H61D H 0.7194 0.8096 0.4333 0.066 Uiso 0.5 1 calc R U P E 2
C62A C 0.7532(5) 0.9667(4) 0.4452(3) 0.0642(18) Uani 0.5 1 d D U P E 1
H62A H 0.7169 0.9623 0.4573 0.077 Uiso 0.5 1 calc R U P E 1
H62B H 0.7896 0.9555 0.4613 0.077 Uiso 0.5 1 calc R U P E 1
C62B C 0.8103(14) 0.830(2) 0.4375(13) 0.065(3) Uani 0.5 1 d D U P E 2
H62C H 0.8333 0.8617 0.4416 0.079 Uiso 0.5 1 calc R U P E 2
H62D H 0.8137 0.8195 0.4133 0.079 Uiso 0.5 1 calc R U P E 2
C63A C 0.7603(16) 1.0209(5) 0.4374(4) 0.087(4) Uani 0.5 1 d D U P E 1
H63A H 0.8000 1.0253 0.4286 0.105 Uiso 0.5 1 calc R U P E 1
H63B H 0.7277 1.0300 0.4182 0.105 Uiso 0.5 1 calc R U P E 1
C63B C 0.8395(12) 0.7916(12) 0.4634(11) 0.088(5) Uani 0.5 1 d D U P E 2
H63C H 0.8329 0.8011 0.4874 0.105 Uiso 0.5 1 calc R U P E 2
H63D H 0.8189 0.7596 0.4578 0.105 Uiso 0.5 1 calc R U P E 2
C64A C 0.7580(8) 1.0566(6) 0.4666(5) 0.137(4) Uani 0.5 1 d D U P E 1
H64A H 0.7188 1.0534 0.4755 0.205 Uiso 0.5 1 calc R U P E 1
H64B H 0.7622 1.0902 0.4579 0.205 Uiso 0.5 1 calc R U P E 1
H64C H 0.7916 1.0498 0.4854 0.205 Uiso 0.5 1 calc R U P E 1
C64B C 0.9078(13) 0.7858(13) 0.4624(9) 0.104(6) Uani 0.5 1 d D U P E 2
H64D H 0.9145 0.7744 0.4391 0.156 Uiso 0.5 1 calc R U P E 2
H64E H 0.9247 0.7616 0.4800 0.156 Uiso 0.5 1 calc R U P E 2
H64F H 0.9283 0.8175 0.4674 0.156 Uiso 0.5 1 calc R U P E 2
C65A C 0.7553(9) 0.8503(7) 0.4434(7) 0.055(4) Uani 0.5 1 d D U P E 1
H65A H 0.7310 0.8201 0.4459 0.066 Uiso 0.5 1 calc R U P E 1
H65B H 0.7611 0.8670 0.4664 0.066 Uiso 0.5 1 calc R U P E 1
C65B C 0.7442(4) 0.9327(3) 0.4344(3) 0.0525(17) Uani 0.5 1 d D U P E 2
H65C H 0.7172 0.9446 0.4511 0.063 Uiso 0.5 1 calc R U P E 2
H65D H 0.7851 0.9260 0.4479 0.063 Uiso 0.5 1 calc R U P E 2
C66A C 0.8177(15) 0.835(2) 0.4352(13) 0.065(3) Uani 0.5 1 d D U P E 1
H66A H 0.8430 0.8644 0.4331 0.079 Uiso 0.5 1 calc R U P E 1
H66B H 0.8127 0.8175 0.4123 0.079 Uiso 0.5 1 calc R U P E 1
C66B C 0.7502(5) 0.9723(3) 0.4077(3) 0.0642(18) Uani 0.5 1 d D U P E 2
H66C H 0.7125 0.9727 0.3903 0.077 Uiso 0.5 1 calc R U P E 2
H66D H 0.7851 0.9642 0.3951 0.077 Uiso 0.5 1 calc R U P E 2
C67A C 0.8516(12) 0.8006(12) 0.4633(10) 0.088(5) Uani 0.5 1 d D U P E 1
H67A H 0.8623 0.8199 0.4850 0.105 Uiso 0.5 1 calc R U P E 1
H67B H 0.8229 0.7744 0.4683 0.105 Uiso 0.5 1 calc R U P E 1
C67B C 0.7604(16) 1.0240(5) 0.4240(4) 0.087(4) Uani 0.5 1 d D U P E 2
H67C H 0.7249 1.0317 0.4362 0.105 Uiso 0.5 1 calc R U P E 2
H67D H 0.7971 1.0226 0.4420 0.105 Uiso 0.5 1 calc R U P E 2
C68A C 0.9091(15) 0.7765(13) 0.4545(9) 0.104(6) Uani 0.5 1 d D U P E 1
H68A H 0.9401 0.8024 0.4525 0.125 Uiso 0.5 1 calc R U P E 1
H68B H 0.8998 0.7605 0.4313 0.125 Uiso 0.5 1 calc R U P E 1
C68B C 0.7685(8) 1.0659(5) 0.3999(5) 0.137(4) Uani 0.5 1 d D U P E 2
H68C H 0.7298 1.0702 0.3838 0.164 Uiso 0.5 1 calc R U P E 2
H68D H 0.8007 1.0567 0.3856 0.164 Uiso 0.5 1 calc R U P E 2
C69A C 0.9370(8) 0.7381(6) 0.4812(5) 0.137(4) Uani 0.5 1 d D U P E 1
H69A H 0.9412 0.7536 0.5046 0.164 Uiso 0.5 1 calc R U P E 1
H69B H 0.9069 0.7111 0.4812 0.164 Uiso 0.5 1 calc R U P E 1
C69B C 0.7861(8) 1.1160(6) 0.4177(5) 0.137(4) Uani 0.5 1 d D U P E 2
H69C H 0.7517 1.1272 0.4296 0.164 Uiso 0.5 1 calc R U P E 2
H69D H 0.8220 1.1110 0.4358 0.164 Uiso 0.5 1 calc R U P E 2
C70A C 0.9970(9) 0.7155(9) 0.4771(7) 0.213(4) Uani 0.5 1 d D U P E 1
H70A H 1.0292 0.7405 0.4811 0.319 Uiso 0.5 1 calc R U P E 1
H70B H 0.9953 0.7022 0.4534 0.319 Uiso 0.5 1 calc R U P E 1
H70C H 1.0059 0.6888 0.4942 0.319 Uiso 0.5 1 calc R U P E 1
C70B C 0.8007(14) 1.1550(9) 0.3942(8) 0.213(4) Uani 0.5 1 d D U P E 2
H70D H 0.8347 1.1445 0.3821 0.319 Uiso 0.5 1 calc R U P E 2
H70E H 0.8125 1.1848 0.4079 0.319 Uiso 0.5 1 calc R U P E 2
H70F H 0.7646 1.1620 0.3770 0.319 Uiso 0.5 1 calc R U P E 2
C71 C 0.6344(2) 0.79966(16) 0.35874(12) 0.0596(12) Uani 1 1 d D U . . .
H71A H 0.6582 0.8103 0.3812 0.072 Uiso 1 1 calc DR U . . .
H71B H 0.6547 0.7701 0.3508 0.072 Uiso 1 1 calc R U . . .
C72 C 0.5692(3) 0.78540(19) 0.36530(14) 0.0728(15) Uani 1 1 d D U . . .
H72 H 0.5518 0.8148 0.3761 0.087 Uiso 0.439(8) 1 calc R U P F 1
H72A H 0.5517 0.8135 0.3774 0.087 Uiso 0.561(8) 1 calc R U P F 2
C73A C 0.574(2) 0.7449(9) 0.3924(9) 0.108(3) Uani 0.439(8) 1 d D U P F 1
H73A H 0.5321 0.7387 0.3983 0.130 Uiso 0.439(8) 1 calc R U P F 1
H73B H 0.5990 0.7572 0.4139 0.130 Uiso 0.439(8) 1 calc R U P F 1
C73B C 0.5265(13) 0.775(3) 0.3315(5) 0.0875(19) Uani 0.561(8) 1 d D U P F 2
H73C H 0.5441 0.7486 0.3181 0.105 Uiso 0.561(8) 1 calc R U P F 2
H73D H 0.5215 0.8048 0.3167 0.105 Uiso 0.561(8) 1 calc R U P F 2
C74A C 0.6003(15) 0.6959(8) 0.3832(7) 0.120(6) Uani 0.439(8) 1 d D U P F 1
H74A H 0.5799 0.6870 0.3595 0.144 Uiso 0.439(8) 1 calc R U P F 1
H74B H 0.6440 0.7016 0.3812 0.144 Uiso 0.439(8) 1 calc R U P F 1
C74B C 0.4631(10) 0.7582(16) 0.3410(6) 0.103(4) Uani 0.561(8) 1 d D U P F 2
H74C H 0.4679 0.7270 0.3543 0.124 Uiso 0.561(8) 1 calc R U P F 2
H74D H 0.4473 0.7834 0.3560 0.124 Uiso 0.561(8) 1 calc R U P F 2
C75A C 0.5975(18) 0.6521(8) 0.4057(8) 0.176(8) Uani 0.439(8) 1 d D U P F 1
H75A H 0.5574 0.6514 0.4145 0.211 Uiso 0.439(8) 1 calc R U P F 1
H75B H 0.6299 0.6545 0.4262 0.211 Uiso 0.439(8) 1 calc R U P F 1
C75B C 0.4170(9) 0.7509(10) 0.3073(5) 0.130(6) Uani 0.561(8) 1 d D U P F 2
H75C H 0.4186 0.7800 0.2920 0.155 Uiso 0.561(8) 1 calc R U P F 2
H75D H 0.4294 0.7218 0.2945 0.155 Uiso 0.561(8) 1 calc R U P F 2
C76A C 0.6063(17) 0.6011(9) 0.3850(8) 0.155(7) Uani 0.439(8) 1 d D U P F 1
H76A H 0.5979 0.6069 0.3597 0.232 Uiso 0.439(8) 1 calc R U P F 1
H76B H 0.5778 0.5763 0.3916 0.232 Uiso 0.439(8) 1 calc R U P F 1
H76C H 0.6485 0.5893 0.3911 0.232 Uiso 0.439(8) 1 calc R U P F 1
C76B C 0.3507(9) 0.7437(14) 0.3148(7) 0.176(8) Uani 0.561(8) 1 d D U P F 2
H76D H 0.3236 0.7384 0.2927 0.264 Uiso 0.561(8) 1 calc R U P F 2
H76E H 0.3375 0.7731 0.3264 0.264 Uiso 0.561(8) 1 calc R U P F 2
H76F H 0.3489 0.7150 0.3300 0.264 Uiso 0.561(8) 1 calc R U P F 2
C77A C 0.5271(16) 0.775(3) 0.3310(7) 0.0875(19) Uani 0.439(8) 1 d D U P F 1
H77A H 0.5458 0.7475 0.3194 0.105 Uiso 0.439(8) 1 calc R U P F 1
H77B H 0.5290 0.8043 0.3159 0.105 Uiso 0.439(8) 1 calc R U P F 1
C77B C 0.5739(18) 0.7411(6) 0.3896(7) 0.108(3) Uani 0.561(8) 1 d D U P F 2
H77C H 0.5367 0.7397 0.4014 0.130 Uiso 0.561(8) 1 calc R U P F 2
H77D H 0.6097 0.7455 0.4080 0.130 Uiso 0.561(8) 1 calc R U P F 2
C78A C 0.4590(13) 0.762(2) 0.3303(8) 0.103(4) Uani 0.439(8) 1 d D U P F 1
H78A H 0.4429 0.7833 0.3480 0.124 Uiso 0.439(8) 1 calc R U P F 1
H78B H 0.4564 0.7278 0.3380 0.124 Uiso 0.439(8) 1 calc R U P F 1
C78B C 0.5806(12) 0.6918(6) 0.3705(6) 0.120(6) Uani 0.561(8) 1 d D U P F 2
H78C H 0.5498 0.6912 0.3492 0.144 Uiso 0.561(8) 1 calc R U P F 2
H78D H 0.6216 0.6911 0.3628 0.144 Uiso 0.561(8) 1 calc R U P F 2
C79A C 0.4156(11) 0.7683(13) 0.2952(7) 0.130(6) Uani 0.439(8) 1 d D U P F 1
H79A H 0.4134 0.8036 0.2888 0.155 Uiso 0.439(8) 1 calc R U P F 1
H79B H 0.4334 0.7504 0.2767 0.155 Uiso 0.439(8) 1 calc R U P F 1
C79B C 0.5732(13) 0.6459(6) 0.3909(6) 0.176(8) Uani 0.561(8) 1 d D U P F 2
H79C H 0.5307 0.6442 0.3963 0.211 Uiso 0.561(8) 1 calc R U P F 2
H79D H 0.6011 0.6475 0.4134 0.211 Uiso 0.561(8) 1 calc R U P F 2
C80A C 0.3505(11) 0.7493(18) 0.2964(9) 0.176(8) Uani 0.439(8) 1 d D U P F 1
H80A H 0.3534 0.7131 0.2994 0.211 Uiso 0.439(8) 1 calc R U P F 1
H80B H 0.3370 0.7626 0.3179 0.211 Uiso 0.439(8) 1 calc R U P F 1
C80B C 0.5880(14) 0.5957(7) 0.3701(6) 0.155(7) Uani 0.561(8) 1 d D U P F 2
H80C H 0.5588 0.5925 0.3482 0.186 Uiso 0.561(8) 1 calc R U P F 2
H80D H 0.6300 0.5973 0.3638 0.186 Uiso 0.561(8) 1 calc R U P F 2
C81A C 0.3004(13) 0.7592(15) 0.2670(8) 0.274(8) Uani 0.439(8) 1 d D U P F 1
H81A H 0.3005 0.7324 0.2496 0.328 Uiso 0.439(8) 1 calc R U P F 1
H81B H 0.3102 0.7901 0.2554 0.328 Uiso 0.439(8) 1 calc R U P F 1
C81B C 0.5823(14) 0.5512(8) 0.3937(7) 0.274(8) Uani 0.561(8) 1 d D U P F 2
H81C H 0.5438 0.5536 0.4041 0.328 Uiso 0.561(8) 1 calc R U P F 2
H81D H 0.6170 0.5508 0.4130 0.328 Uiso 0.561(8) 1 calc R U P F 2
C82A C 0.2342(12) 0.7637(14) 0.2768(9) 0.274(8) Uani 0.439(8) 1 d D U P F 1
H82A H 0.2043 0.7624 0.2555 0.410 Uiso 0.439(8) 1 calc R U P F 1
H82B H 0.2302 0.7950 0.2889 0.410 Uiso 0.439(8) 1 calc R U P F 1
H82C H 0.2267 0.7364 0.2923 0.410 Uiso 0.439(8) 1 calc R U P F 1
C82B C 0.5823(13) 0.5030(9) 0.3721(7) 0.274(8) Uani 0.561(8) 1 d D U P F 2
H82D H 0.5755 0.5109 0.3470 0.410 Uiso 0.561(8) 1 calc R U P F 2
H82E H 0.5494 0.4813 0.3776 0.410 Uiso 0.561(8) 1 calc R U P F 2
H82F H 0.6218 0.4863 0.3779 0.410 Uiso 0.561(8) 1 calc R U P F 2
C83 C 0.5498(2) 1.11292(15) 0.46945(12) 0.0541(11) Uani 1 1 d D U . . .
H83A H 0.5248 1.1185 0.4885 0.065 Uiso 0.765(4) 1 calc R U P G 1
H83B H 0.5250 1.1227 0.4471 0.065 Uiso 0.765(4) 1 calc R U P G 1
H83C H 0.5194 1.1174 0.4858 0.065 Uiso 0.235(4) 1 calc R U P G 2
H83D H 0.5303 1.1235 0.4459 0.065 Uiso 0.235(4) 1 calc R U P G 2
C84A C 0.6076(5) 1.1450(4) 0.4758(7) 0.081(3) Uani 0.765(4) 1 d D U P G 1
H84A H 0.6256 1.1422 0.5007 0.097 Uiso 0.765(4) 1 calc R U P G 1
H84B H 0.6380 1.1323 0.4615 0.097 Uiso 0.765(4) 1 calc R U P G 1
C84B C 0.6049(15) 1.1461(12) 0.481(3) 0.081(3) Uani 0.235(4) 1 d D U P G 2
H84C H 0.6283 1.1321 0.5026 0.097 Uiso 0.235(4) 1 calc R U P G 2
H84D H 0.6320 1.1457 0.4627 0.097 Uiso 0.235(4) 1 calc R U P G 2
C85A C 0.5951(6) 1.1989(3) 0.4670(3) 0.119(4) Uani 0.765(4) 1 d D U P G 1
H85A H 0.6311 1.2190 0.4766 0.143 Uiso 0.765(4) 1 calc R U P G 1
H85B H 0.5593 1.2103 0.4776 0.143 Uiso 0.765(4) 1 calc R U P G 1
C85B C 0.5888(16) 1.1991(10) 0.4883(11) 0.119(4) Uani 0.235(4) 1 d D U P G 2
H85C H 0.5698 1.2005 0.5100 0.143 Uiso 0.235(4) 1 calc R U P G 2
H85D H 0.5583 1.2112 0.4689 0.143 Uiso 0.235(4) 1 calc R U P G 2
C86A C 0.5819(6) 1.2054(4) 0.4256(3) 0.135(4) Uani 0.765(4) 1 d D U P G 1
H86A H 0.6141 1.1876 0.4152 0.162 Uiso 0.765(4) 1 calc R U P G 1
H86B H 0.5423 1.1893 0.4171 0.162 Uiso 0.765(4) 1 calc R U P G 1
C86B C 0.6451(13) 1.2334(8) 0.4922(10) 0.135(4) Uani 0.235(4) 1 d D U P G 2
H86C H 0.6758 1.2217 0.5117 0.162 Uiso 0.235(4) 1 calc R U P G 2
H86D H 0.6641 1.2325 0.4704 0.162 Uiso 0.235(4) 1 calc R U P G 2
C87A C 0.5792(7) 1.2587(4) 0.4117(4) 0.182(6) Uani 0.765(4) 1 d D U P G 1
H87A H 0.5504 1.2777 0.4240 0.219 Uiso 0.765(4) 1 calc R U P G 1
H87B H 0.6203 1.2737 0.4175 0.219 Uiso 0.765(4) 1 calc R U P G 1
C87B C 0.6267(18) 1.2863(9) 0.4994(10) 0.182(6) Uani 0.235(4) 1 d D U P G 2
H87C H 0.6050 1.2858 0.5203 0.219 Uiso 0.235(4) 1 calc R U P G 2
H87D H 0.6647 1.3057 0.5057 0.219 Uiso 0.235(4) 1 calc R U P G 2
C88A C 0.5594(7) 1.2632(4) 0.3728(3) 0.148(4) Uani 0.765(4) 1 d D U P G 1
H88A H 0.5162 1.2525 0.3669 0.177 Uiso 0.765(4) 1 calc R U P G 1
H88B H 0.5852 1.2418 0.3601 0.177 Uiso 0.765(4) 1 calc R U P G 1
C88B C 0.5869(19) 1.3133(10) 0.4707(8) 0.148(4) Uani 0.235(4) 1 d D U P G 2
H88C H 0.5496 1.2936 0.4631 0.177 Uiso 0.235(4) 1 calc R U P G 2
H88D H 0.6094 1.3169 0.4503 0.177 Uiso 0.235(4) 1 calc R U P G 2
C89A C 0.5660(8) 1.3182(5) 0.3617(4) 0.187(6) Uani 0.765(4) 1 d D U P G 1
H89A H 0.5364 1.3386 0.3723 0.224 Uiso 0.765(4) 1 calc R U P G 1
H89B H 0.6078 1.3299 0.3708 0.224 Uiso 0.765(4) 1 calc R U P G 1
C89B C 0.568(2) 1.3650(12) 0.4825(9) 0.187(6) Uani 0.235(4) 1 d D U P G 2
H89C H 0.5370 1.3611 0.4986 0.224 Uiso 0.235(4) 1 calc R U P G 2
H89D H 0.6043 1.3814 0.4956 0.224 Uiso 0.235(4) 1 calc R U P G 2
C90A C 0.5547(6) 1.3250(4) 0.3212(3) 0.152(4) Uani 0.765(4) 1 d D U P G 1
H90A H 0.5107 1.3195 0.3128 0.183 Uiso 0.765(4) 1 calc R U P G 1
H90B H 0.5782 1.2996 0.3104 0.183 Uiso 0.765(4) 1 calc R U P G 1
C90B C 0.5421(18) 1.3971(11) 0.4526(8) 0.152(4) Uani 0.235(4) 1 d D U P G 2
H90C H 0.5099 1.3788 0.4374 0.183 Uiso 0.235(4) 1 calc R U P G 2
H90D H 0.5749 1.4054 0.4385 0.183 Uiso 0.235(4) 1 calc R U P G 2
C91A C 0.5734(7) 1.3768(5) 0.3088(4) 0.160(2) Uani 0.765(4) 1 d D U P G 1
H91A H 0.5562 1.4028 0.3226 0.191 Uiso 0.765(4) 1 calc R U P G 1
H91B H 0.6186 1.3801 0.3124 0.191 Uiso 0.765(4) 1 calc R U P G 1
C91B C 0.5146(18) 1.4447(11) 0.4649(8) 0.160(2) Uani 0.235(4) 1 d D U P G 2
H91C H 0.4825 1.4570 0.4464 0.191 Uiso 0.235(4) 1 calc R U P G 2
H91D H 0.5469 1.4701 0.4693 0.191 Uiso 0.235(4) 1 calc R U P G 2
C92A C 0.5481(7) 1.3827(5) 0.2694(4) 0.164(5) Uani 0.765(4) 1 d D U P G 1
H92A H 0.5691 1.3591 0.2556 0.197 Uiso 0.765(4) 1 calc R U P G 1
H92B H 0.5038 1.3750 0.2657 0.197 Uiso 0.765(4) 1 calc R U P G 1
C92B C 0.4869(16) 1.4347(15) 0.4985(8) 0.164(5) Uani 0.235(4) 1 d D U P G 2
H92C H 0.4475 1.4526 0.4970 0.197 Uiso 0.235(4) 1 calc R U P G 2
H92D H 0.4780 1.3991 0.4997 0.197 Uiso 0.235(4) 1 calc R U P G 2
C93A C 0.558(2) 1.4354(10) 0.2566(10) 0.160(2) Uani 0.765(4) 1 d D U P G 1
H93A H 0.5544 1.4588 0.2755 0.239 Uiso 0.765(4) 1 calc R U P G 1
H93B H 0.5269 1.4430 0.2365 0.239 Uiso 0.765(4) 1 calc R U P G 1
H93C H 0.5989 1.4381 0.2496 0.239 Uiso 0.765(4) 1 calc R U P G 1
C93B C 0.5270(18) 1.4498(16) 0.5322(8) 0.160(2) Uani 0.235(4) 1 d D U P G 2
H93D H 0.5372 1.4206 0.5468 0.239 Uiso 0.235(4) 1 calc R U P G 2
H93E H 0.5049 1.4735 0.5449 0.239 Uiso 0.235(4) 1 calc R U P G 2
H93F H 0.5648 1.4649 0.5266 0.239 Uiso 0.235(4) 1 calc R U P G 2
C94A C 0.6780(7) 0.7564(13) 0.1868(7) 0.062(3) Uani 0.571(5) 1 d D U P H 1
H94A H 0.7013 0.7276 0.1802 0.074 Uiso 0.571(5) 1 calc R U P H 1
H94B H 0.7007 0.7865 0.1819 0.074 Uiso 0.571(5) 1 calc R U P H 1
C94B C 0.6605(10) 0.7564(18) 0.1855(10) 0.062(3) Uani 0.429(5) 1 d D U P H 2
H94C H 0.6870 0.7322 0.1756 0.074 Uiso 0.429(5) 1 calc R U P H 2
H94D H 0.6708 0.7896 0.1775 0.074 Uiso 0.429(5) 1 calc R U P H 2
C95A C 0.6134(6) 0.7569(6) 0.1649(3) 0.085(3) Uani 0.571(5) 1 d D U P H 1
H95A H 0.5884 0.7301 0.1731 0.102 Uiso 0.571(5) 1 calc R U P H 1
H95B H 0.5930 0.7886 0.1686 0.102 Uiso 0.571(5) 1 calc R U P H 1
C95B C 0.5927(8) 0.7449(9) 0.1725(4) 0.085(3) Uani 0.429(5) 1 d D U P H 2
H95C H 0.5668 0.7711 0.1805 0.102 Uiso 0.429(5) 1 calc R U P H 2
H95D H 0.5815 0.7134 0.1829 0.102 Uiso 0.429(5) 1 calc R U P H 2
C96A C 0.6171(12) 0.7502(10) 0.1262(5) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H96A H 0.5766 0.7570 0.1125 0.272 Uiso 0.571(5) 1 calc R U P H 1
H96B H 0.6284 0.7157 0.1217 0.272 Uiso 0.571(5) 1 calc R U P H 1
C96B C 0.5795(15) 0.7411(11) 0.1321(6) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H96C H 0.5933 0.7089 0.1241 0.272 Uiso 0.429(5) 1 calc R U P H 2
H96D H 0.5351 0.7446 0.1240 0.272 Uiso 0.429(5) 1 calc R U P H 2
C97A C 0.6669(12) 0.7866(8) 0.1143(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H97A H 0.6804 0.7983 0.1385 0.272 Uiso 0.571(5) 1 calc R U P H 1
H97B H 0.6961 0.7596 0.1116 0.272 Uiso 0.571(5) 1 calc R U P H 1
C97B C 0.6138(17) 0.7814(10) 0.1180(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H97C H 0.6130 0.7679 0.0941 0.272 Uiso 0.429(5) 1 calc R U P H 2
H97D H 0.6549 0.7722 0.1300 0.272 Uiso 0.429(5) 1 calc R U P H 2
C98A C 0.7012(11) 0.8209(8) 0.0998(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H98A H 0.6921 0.8188 0.0740 0.272 Uiso 0.571(5) 1 calc R U P H 1
H98B H 0.7452 0.8134 0.1066 0.272 Uiso 0.571(5) 1 calc R U P H 1
C98B C 0.6291(17) 0.8345(10) 0.1094(7) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H98C H 0.6697 0.8349 0.1012 0.272 Uiso 0.429(5) 1 calc R U P H 2
H98D H 0.5985 0.8461 0.0899 0.272 Uiso 0.429(5) 1 calc R U P H 2
C99A C 0.6889(13) 0.8718(8) 0.1110(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H99A H 0.7277 0.8849 0.1238 0.272 Uiso 0.571(5) 1 calc R U P H 1
H99B H 0.6594 0.8695 0.1281 0.272 Uiso 0.571(5) 1 calc R U P H 1
C99B C 0.6304(15) 0.8693(10) 0.1388(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H99C H 0.5899 0.8856 0.1364 0.272 Uiso 0.429(5) 1 calc R U P H 2
H99D H 0.6342 0.8495 0.1606 0.272 Uiso 0.429(5) 1 calc R U P H 2
C100 C 0.6642(11) 0.9099(8) 0.0835(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H10A H 0.6565 0.8936 0.0603 0.272 Uiso 0.571(5) 1 calc R U P H 1
H10B H 0.6244 0.9223 0.0890 0.272 Uiso 0.571(5) 1 calc R U P H 1
C101 C 0.7061(12) 0.9527(8) 0.0811(7) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H10C H 0.7372 0.9401 0.0672 0.272 Uiso 0.571(5) 1 calc R U P H 1
H10D H 0.7277 0.9566 0.1053 0.272 Uiso 0.571(5) 1 calc R U P H 1
C102 C 0.6945(11) 1.0055(8) 0.0682(7) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H10E H 0.6821 1.0255 0.0875 0.272 Uiso 0.571(5) 1 calc R U P H 1
H10F H 0.6599 1.0054 0.0488 0.272 Uiso 0.571(5) 1 calc R U P H 1
C103 C 0.7517(10) 1.0305(8) 0.0550(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H10G H 0.7885 1.0292 0.0730 0.272 Uiso 0.571(5) 1 calc R U P H 1
H10H H 0.7612 1.0153 0.0331 0.272 Uiso 0.571(5) 1 calc R U P H 1
C104 C 0.7282(11) 1.0836(8) 0.0489(6) 0.227(3) Uani 0.571(5) 1 d D U P H 1
H10I H 0.7195 1.0900 0.0237 0.340 Uiso 0.571(5) 1 calc R U P H 1
H10J H 0.7594 1.1067 0.0596 0.340 Uiso 0.571(5) 1 calc R U P H 1
H10K H 0.6906 1.0878 0.0594 0.340 Uiso 0.571(5) 1 calc R U P H 1
C200 C 0.6720(14) 0.9039(11) 0.1436(7) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H20A H 0.7114 0.8896 0.1547 0.272 Uiso 0.429(5) 1 calc R U P H 2
H20B H 0.6593 0.9292 0.1596 0.272 Uiso 0.429(5) 1 calc R U P H 2
C201 C 0.6813(13) 0.9287(11) 0.1076(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H20C H 0.6440 0.9228 0.0906 0.272 Uiso 0.429(5) 1 calc R U P H 2
H20D H 0.6850 0.9647 0.1112 0.272 Uiso 0.429(5) 1 calc R U P H 2
C202 C 0.7364(13) 0.9113(12) 0.0913(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H20E H 0.7223 0.9033 0.0665 0.272 Uiso 0.429(5) 1 calc R U P H 2
H20F H 0.7512 0.8803 0.1031 0.272 Uiso 0.429(5) 1 calc R U P H 2
C203 C 0.7926(12) 0.9475(11) 0.0927(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H20G H 0.7811 0.9779 0.1044 0.272 Uiso 0.429(5) 1 calc R U P H 2
H20H H 0.7959 0.9565 0.0682 0.272 Uiso 0.429(5) 1 calc R U P H 2
C204 C 0.8615(12) 0.9332(12) 0.1111(8) 0.227(3) Uani 0.429(5) 1 d D U P H 2
H20I H 0.8871 0.9258 0.0929 0.340 Uiso 0.429(5) 1 calc R U P H 2
H20J H 0.8597 0.9043 0.1261 0.340 Uiso 0.429(5) 1 calc R U P H 2
H20K H 0.8792 0.9610 0.1252 0.340 Uiso 0.429(5) 1 calc R U P H 2
C403 C 0.7561(13) 1.1359(14) 0.3503(8) 0.181(10) Uani 0.198(4) 1 d D U P B 3
H403 H 0.7382 1.1022 0.3507 0.217 Uiso 0.198(4) 1 calc R U P B 3
C404 C 0.7409(9) 1.1392(12) 0.3420(6) 0.181(10) Uani 0.302(4) 1 d D U P B 4
H404 H 0.7340 1.1028 0.3422 0.217 Uiso 0.302(4) 1 calc R U P B 4
Cl10 Cl 0.6994(3) 0.3771(3) 0.1717(3) 0.269(3) Uani 0.552(5) 1 d D . P I 1
Cl11 Cl 0.6889(6) 0.3636(4) 0.0936(4) 0.269(3) Uani 0.552(5) 1 d D . P I 1
Cl12 Cl 0.8059(3) 0.3670(3) 0.1337(3) 0.269(3) Uani 0.552(5) 1 d D . P I 1
S5 S 0.92909(5) 0.45088(4) 0.10519(3) 0.0483(3) Uani 1 1 d . . . . .
S6 S 0.90781(5) 0.53278(4) 0.01122(3) 0.0432(2) Uani 1 1 d . . . . .
S7 S 0.86502(6) 0.66487(5) 0.25656(3) 0.0596(3) Uani 1 1 d . . . . .
S8 S 0.82996(6) 0.79388(5) 0.19604(3) 0.0598(3) Uani 1 1 d . . . . .
F7 F 1.02980(15) 0.45569(13) 0.28116(8) 0.0808(9) Uani 1 1 d . . . . .
F8A F 0.8548(3) 0.41363(19) 0.26923(14) 0.1004(15) Uani 0.738(6) 1 d . . P J 1
F8B F 0.9462(7) 0.5669(5) 0.3076(4) 0.1004(15) Uani 0.262(6) 1 d . . P J 2
F9 F 0.90758(14) 0.60253(11) -0.19123(8) 0.0761(9) Uani 1 1 d . . . . .
F10 F 0.92157(15) 0.51390(12) -0.21801(7) 0.0779(9) Uani 1 1 d . . . . .
F11 F 0.7787(4) 1.0793(2) 0.1493(2) 0.215(3) Uani 1 1 d . . . . .
F12 F 0.7614(3) 1.11472(16) 0.21045(19) 0.182(3) Uani 1 1 d . . . . .
O3 O 0.91130(15) 0.55943(11) -0.05563(8) 0.0571(8) Uani 1 1 d . . . . .
O4 O 0.8088(3) 0.88833(17) 0.17817(12) 0.125(2) Uani 1 1 d . . . . .
N9 N 0.93061(17) 0.47992(14) 0.19079(9) 0.0518(9) Uani 1 1 d . . . . .
N10 N 0.89517(19) 0.54841(15) 0.23926(9) 0.0565(10) Uani 1 1 d . . . . .
N11 N 0.88604(16) 0.58867(12) 0.09594(8) 0.0427(8) Uani 1 1 d . . . . .
N12 N 0.86571(16) 0.67507(13) 0.15664(9) 0.0465(8) Uani 1 1 d . . . . .
N13 N 0.9690(2) 0.35794(17) -0.15997(12) 0.0808(14) Uani 1 1 d . . . . .
N14 N 0.9977(3) 0.33950(17) -0.04992(12) 0.0885(16) Uani 1 1 d . . . . .
N15 N 0.7367(3) 1.0272(3) 0.3204(2) 0.156(3) Uani 1 1 d . . . . .
N16 N 0.7736(3) 0.8763(3) 0.33607(15) 0.0905(18) Uani 1 1 d . . . . .
C105 C 0.9601(2) 0.42050(19) 0.23572(12) 0.0599(12) Uani 1 1 d . . . . .
C106 C 0.9402(3) 0.3778(2) 0.21756(15) 0.0763(16) Uani 1 1 d . . . . .
H106 H 0.9092 0.3800 0.1978 0.092 Uiso 1 1 calc R U . . .
C107 C 0.9647(3) 0.3325(2) 0.22775(17) 0.0891(19) Uani 1 1 d . . . . .
H107 H 0.9502 0.3036 0.2154 0.107 Uiso 1 1 calc R U . . .
C108 C 1.0107(3) 0.3294(2) 0.25618(17) 0.0873(19) Uani 1 1 d . . . . .
H108 H 1.0274 0.2982 0.2633 0.105 Uiso 1 1 calc R U . . .
C109 C 1.0323(3) 0.3702(2) 0.27400(15) 0.0803(17) Uani 1 1 d . . . . .
H109 H 1.0643 0.3679 0.2932 0.096 Uiso 1 1 calc R U . . .
C110 C 1.0071(3) 0.4148(2) 0.26377(13) 0.0663(14) Uani 1 1 d . . . . .
C111 C 0.9045(3) 0.4894(2) 0.28552(13) 0.0724(15) Uani 1 1 d . . . . .
C112 C 0.9211(4) 0.5234(3) 0.31249(14) 0.096(2) Uani 1 1 d . . . . .
H112 H 0.9385 0.5540 0.3073 0.115 Uiso 0.738(6) 1 calc R U P J 1
C113 C 0.9125(5) 0.5126(3) 0.34714(17) 0.126(3) Uani 1 1 d . . . . .
H113 H 0.9245 0.5357 0.3653 0.152 Uiso 1 1 calc R U . . .
C114 C 0.8867(5) 0.4688(4) 0.35446(19) 0.131(4) Uani 1 1 d . . . . .
H114 H 0.8805 0.4618 0.3778 0.158 Uiso 1 1 calc R U . . .
C115 C 0.8695(4) 0.4346(3) 0.3285(2) 0.112(3) Uani 1 1 d . . . . .
H115 H 0.8522 0.4040 0.3340 0.135 Uiso 1 1 calc R U . . .
C116 C 0.8780(3) 0.4457(3) 0.29416(16) 0.0839(18) Uani 1 1 d . . . . .
H116 H 0.8653 0.4225 0.2762 0.101 Uiso 0.262(6) 1 calc R U P J 2
C117 C 0.9332(2) 0.46889(18) 0.22493(12) 0.0582(12) Uani 1 1 d . . . . .
C118 C 0.9113(2) 0.50275(19) 0.24879(12) 0.0593(12) Uani 1 1 d . . . . .
C119 C 0.8969(2) 0.56033(17) 0.20517(11) 0.0495(10) Uani 1 1 d . . . . .
C120 C 0.9111(2) 0.52546(16) 0.18082(11) 0.0483(10) Uani 1 1 d . . . . .
C121 C 0.9047(2) 0.53946(16) 0.14475(10) 0.0458(10) Uani 1 1 d . . . . .
C122 C 0.88785(19) 0.58767(15) 0.13248(10) 0.0449(10) Uani 1 1 d . . . . .
C123 C 0.8788(2) 0.62489(16) 0.15792(11) 0.0462(10) Uani 1 1 d . . . . .
C124 C 0.8825(2) 0.60907(16) 0.19349(11) 0.0498(10) Uani 1 1 d . . . . .
C125 C 0.91194(19) 0.51081(15) 0.11500(10) 0.0448(10) Uani 1 1 d . . . . .
C126 C 0.90070(19) 0.54148(15) 0.08594(10) 0.0431(9) Uani 1 1 d . . . . .
C127 C 0.90865(19) 0.51700(15) 0.05440(10) 0.0431(9) Uani 1 1 d . . . . .
C128 C 0.92414(19) 0.46775(15) 0.06084(10) 0.0446(10) Uani 1 1 d . . . . .
C129 C 0.9351(2) 0.44139(15) 0.03120(11) 0.0460(10) Uani 1 1 d . . . . .
C130 C 0.92796(19) 0.47197(15) 0.00113(11) 0.0445(10) Uani 1 1 d . . . . .
C131 C 0.93665(19) 0.45360(15) -0.03211(10) 0.0444(10) Uani 1 1 d . . . . .
H131 H 0.9474 0.4197 -0.0315 0.053 Uiso 1 1 calc R U . . .
C132 C 0.93307(19) 0.47357(15) -0.06505(11) 0.0441(9) Uani 1 1 d . . . . .
C133 C 0.9196(2) 0.52513(15) -0.07501(11) 0.0468(10) Uani 1 1 d . . . . .
C134 C 0.9181(2) 0.52816(16) -0.11323(11) 0.0478(10) Uani 1 1 d . . . . .
C135 C 0.9101(2) 0.56972(17) -0.13413(12) 0.0555(11) Uani 1 1 d . . . . .
H135 H 0.9031 0.6011 -0.1246 0.067 Uiso 1 1 calc R U . . .
C136 C 0.9129(2) 0.56346(19) -0.16940(13) 0.0602(13) Uani 1 1 d . . . . .
C137 C 0.9216(2) 0.5174(2) -0.18326(12) 0.0604(13) Uani 1 1 d . . . . .
C138 C 0.9298(2) 0.47596(18) -0.16277(11) 0.0549(11) Uani 1 1 d . . . . .
H138 H 0.9357 0.4446 -0.1726 0.066 Uiso 1 1 calc R U . . .
C139 C 0.9290(2) 0.48180(16) -0.12673(11) 0.0476(10) Uani 1 1 d . . . . .
C140 C 0.94154(19) 0.44666(15) -0.09728(11) 0.0452(10) Uani 1 1 d . . . . .
C141 C 0.9602(2) 0.39881(16) -0.10047(11) 0.0499(10) Uani 1 1 d . . . . .
C142 C 0.9648(2) 0.37651(18) -0.13383(13) 0.0591(12) Uani 1 1 d . . . . .
C143 C 0.9799(3) 0.36624(18) -0.07170(13) 0.0604(13) Uani 1 1 d . . . . .
C144 C 0.8706(2) 0.65045(17) 0.21318(11) 0.0526(11) Uani 1 1 d . . . . .
C145 C 0.8605(2) 0.68996(16) 0.19041(11) 0.0498(10) Uani 1 1 d . . . . .
C146 C 0.8473(2) 0.73416(17) 0.20749(11) 0.0537(11) Uani 1 1 d . . . . .
C147 C 0.8486(2) 0.72575(18) 0.24345(12) 0.0570(12) Uani 1 1 d . . . . .
C148 C 0.8355(2) 0.7676(2) 0.26214(13) 0.0614(13) Uani 1 1 d . . . . .
C149 C 0.8236(2) 0.80880(19) 0.24006(13) 0.0607(12) Uani 1 1 d . . . . .
C150 C 0.8081(2) 0.8554(2) 0.25298(14) 0.0656(14) Uani 1 1 d . . . . .
H150 H 0.8056 0.8549 0.2774 0.079 Uiso 1 1 calc R U . . .
C151 C 0.7962(3) 0.9004(2) 0.23863(16) 0.0744(15) Uani 1 1 d . . . . .
C152 C 0.7987(3) 0.9149(2) 0.20229(18) 0.095(2) Uani 1 1 d . . . . .
C153 C 0.7872(4) 0.9685(3) 0.1996(2) 0.103(2) Uani 1 1 d . . . . .
C154 C 0.7882(5) 0.9983(3) 0.1714(3) 0.141(3) Uani 1 1 d . . . . .
H154 H 0.7956 0.9858 0.1494 0.169 Uiso 1 1 calc R U . . .
C155 C 0.7780(5) 1.0477(3) 0.1765(3) 0.151(4) Uani 1 1 d . . . . .
C156 C 0.7694(5) 1.0659(3) 0.2083(3) 0.136(4) Uani 1 1 d . . . . .
C157 C 0.7688(4) 1.0367(3) 0.2363(3) 0.118(3) Uani 1 1 d . . . . .
H157 H 0.7625 1.0500 0.2583 0.142 Uiso 1 1 calc R U . . .
C158 C 0.7776(3) 0.9863(2) 0.2324(2) 0.094(2) Uani 1 1 d . . . . .
C159 C 0.7797(3) 0.9445(2) 0.25718(17) 0.0796(17) Uani 1 1 d . . . . .
C160 C 0.7677(3) 0.9472(3) 0.2916(2) 0.087(2) Uani 1 1 d . . . . .
C161 C 0.7504(3) 0.9932(3) 0.3067(2) 0.109(3) Uani 1 1 d . . . . .
C162 C 0.7702(3) 0.9067(3) 0.3158(2) 0.079(2) Uani 1 1 d . . . . .
C163 C 0.8498(2) 0.62122(15) 0.07036(10) 0.0457(10) Uani 1 1 d . . . . .
H16A H 0.8560 0.6109 0.0465 0.055 Uiso 1 1 calc R U . . .
H16B H 0.8655 0.6553 0.0740 0.055 Uiso 1 1 calc R U . . .
C164 C 0.7812(2) 0.62118(16) 0.07269(12) 0.0541(11) Uani 1 1 d D . . . .
H164 H 0.7782 0.6390 0.0951 0.065 Uiso 0.629(4) 1 calc R U P K 1
H16C H 0.7716 0.6266 0.0970 0.065 Uiso 0.371(4) 1 calc R U P K 2
C165 C 0.7529(3) 0.5718(3) 0.0779(2) 0.0524(16) Uani 0.629(4) 1 d D . P K 1
H16D H 0.7114 0.5769 0.0843 0.063 Uiso 0.629(4) 1 calc R U P K 1
H16E H 0.7779 0.5548 0.0977 0.063 Uiso 0.629(4) 1 calc R U P K 1
C166 C 0.7480(4) 0.5387(3) 0.0453(2) 0.0655(19) Uani 0.629(4) 1 d D . P K 1
H16F H 0.7118 0.5489 0.0287 0.079 Uiso 0.629(4) 1 calc R U P K 1
H16G H 0.7848 0.5435 0.0337 0.079 Uiso 0.629(4) 1 calc R U P K 1
C167 C 0.7421(10) 0.4845(4) 0.0540(4) 0.093(4) Uani 0.629(4) 1 d D . P K 1
H16H H 0.7767 0.4753 0.0721 0.111 Uiso 0.629(4) 1 calc R U P K 1
H16I H 0.7037 0.4796 0.0641 0.111 Uiso 0.629(4) 1 calc R U P K 1
C168 C 0.7418(6) 0.4506(5) 0.0234(4) 0.143(5) Uani 0.629(4) 1 d D . P K 1
H16J H 0.7327 0.4694 0.0016 0.215 Uiso 0.629(4) 1 calc R U P K 1
H16K H 0.7104 0.4252 0.0242 0.215 Uiso 0.629(4) 1 calc R U P K 1
H16L H 0.7821 0.4349 0.0244 0.215 Uiso 0.629(4) 1 calc R U P K 1
C169 C 0.7458(9) 0.6544(8) 0.0446(7) 0.060(4) Uani 0.629(4) 1 d D . P K 1
H16M H 0.7697 0.6850 0.0436 0.072 Uiso 0.629(4) 1 calc R U P K 1
H16N H 0.7454 0.6377 0.0217 0.072 Uiso 0.629(4) 1 calc R U P K 1
C170 C 0.6810(9) 0.6688(10) 0.0476(7) 0.062(4) Uani 0.629(4) 1 d D . P K 1
H17A H 0.6802 0.6851 0.0705 0.074 Uiso 0.629(4) 1 calc R U P K 1
H17B H 0.6556 0.6387 0.0471 0.074 Uiso 0.629(4) 1 calc R U P K 1
C171 C 0.6535(10) 0.7030(9) 0.0189(4) 0.098(5) Uani 0.629(4) 1 d D . P K 1
H17C H 0.6498 0.6849 -0.0036 0.117 Uiso 0.629(4) 1 calc R U P K 1
H17D H 0.6824 0.7305 0.0174 0.117 Uiso 0.629(4) 1 calc R U P K 1
C172 C 0.5917(9) 0.7242(7) 0.0228(5) 0.113(5) Uani 0.629(4) 1 d D . P K 1
H17E H 0.5930 0.7375 0.0468 0.136 Uiso 0.629(4) 1 calc R U P K 1
H17F H 0.5608 0.6975 0.0198 0.136 Uiso 0.629(4) 1 calc R U P K 1
C173 C 0.5717(9) 0.7651(7) -0.0037(6) 0.269(3) Uani 0.629(4) 1 d D . P K 1
H17G H 0.6056 0.7892 -0.0019 0.323 Uiso 0.629(4) 1 calc R U P K 1
H17H H 0.5686 0.7502 -0.0273 0.323 Uiso 0.629(4) 1 calc R U P K 1
C174 C 0.5144(8) 0.7936(8) -0.0026(7) 0.269(3) Uani 0.629(4) 1 d D . P K 1
H17I H 0.4950 0.8004 -0.0266 0.403 Uiso 0.629(4) 1 calc R U P K 1
H17J H 0.5242 0.8247 0.0098 0.403 Uiso 0.629(4) 1 calc R U P K 1
H17K H 0.4863 0.7744 0.0097 0.403 Uiso 0.629(4) 1 calc R U P K 1
C175 C 0.8585(2) 0.71110(16) 0.12793(11) 0.0534(11) Uani 1 1 d . . . . .
H17L H 0.8373 0.7404 0.1356 0.064 Uiso 1 1 calc R U . . .
H17M H 0.8316 0.6966 0.1078 0.064 Uiso 1 1 calc R U . . .
C176 C 0.9176(2) 0.72786(17) 0.11544(12) 0.0610(12) Uani 1 1 d D . . . .
H176 H 0.9385 0.6972 0.1090 0.073 Uiso 0.561(8) 1 calc R U P L 1
H17N H 0.9388 0.6981 0.1077 0.073 Uiso 0.439(8) 1 calc R U P L 2
C177 C 0.902(3) 0.7573(14) 0.0811(7) 0.090(3) Uani 0.561(8) 1 d D . P L 1
H17O H 0.9387 0.7594 0.0694 0.107 Uiso 0.561(8) 1 calc R U P L 1
H17P H 0.8700 0.7390 0.0654 0.107 Uiso 0.561(8) 1 calc R U P L 1
C178 C 0.878(2) 0.8090(14) 0.0863(11) 0.141(11) Uani 0.561(8) 1 d D . P L 1
H17Q H 0.9107 0.8287 0.1003 0.169 Uiso 0.561(8) 1 calc R U P L 1
H17R H 0.8424 0.8077 0.0991 0.169 Uiso 0.561(8) 1 calc R U P L 1
C179 C 0.860(3) 0.8337(16) 0.0495(14) 0.201(15) Uani 0.561(8) 1 d D . P L 1
H17S H 0.8659 0.8697 0.0516 0.241 Uiso 0.561(8) 1 calc R U P L 1
H17T H 0.8865 0.8211 0.0330 0.241 Uiso 0.561(8) 1 calc R U P L 1
C180 C 0.794(3) 0.824(2) 0.0350(15) 0.31(2) Uani 0.561(8) 1 d D . P L 1
H18A H 0.7894 0.8241 0.0093 0.470 Uiso 0.561(8) 1 calc R U P L 1
H18B H 0.7678 0.8489 0.0432 0.470 Uiso 0.561(8) 1 calc R U P L 1
H18C H 0.7822 0.7912 0.0429 0.470 Uiso 0.561(8) 1 calc R U P L 1
C181 C 0.9628(17) 0.753(3) 0.1434(8) 0.069(3) Uani 0.561(8) 1 d D . P L 1
H18D H 0.9723 0.7307 0.1636 0.083 Uiso 0.561(8) 1 calc R U P L 1
H18E H 0.9431 0.7829 0.1516 0.083 Uiso 0.561(8) 1 calc R U P L 1
C182 C 1.0232(17) 0.768(3) 0.1305(8) 0.084(5) Uani 0.561(8) 1 d D . P L 1
H18F H 1.0151 0.7961 0.1139 0.101 Uiso 0.561(8) 1 calc R U P L 1
H18G H 1.0386 0.7404 0.1177 0.101 Uiso 0.561(8) 1 calc R U P L 1
C183 C 1.0731(10) 0.7837(17) 0.1609(6) 0.119(6) Uani 0.561(8) 1 d D U P L 1
H18H H 1.0599 0.8143 0.1716 0.142 Uiso 0.561(8) 1 calc R U P L 1
H18I H 1.0769 0.7577 0.1790 0.142 Uiso 0.561(8) 1 calc R U P L 1
C184 C 1.1361(10) 0.792(2) 0.1492(7) 0.160(7) Uani 0.561(8) 1 d D U P L 1
H18J H 1.1348 0.8229 0.1353 0.192 Uiso 0.561(8) 1 calc R U P L 1
H18K H 1.1455 0.7647 0.1341 0.192 Uiso 0.561(8) 1 calc R U P L 1
C185 C 1.1878(9) 0.7965(8) 0.1811(5) 0.189(7) Uani 0.561(8) 1 d D . P L 1
H18L H 1.1906 0.7656 0.1948 0.227 Uiso 0.561(8) 1 calc R U P L 1
H18M H 1.1788 0.8238 0.1966 0.227 Uiso 0.561(8) 1 calc R U P L 1
C186 C 1.2509(9) 0.8066(9) 0.1663(7) 0.234(9) Uani 0.561(8) 1 d D U P L 1
H18N H 1.2437 0.8065 0.1407 0.352 Uiso 0.561(8) 1 calc R U P L 1
H18O H 1.2805 0.7807 0.1746 0.352 Uiso 0.561(8) 1 calc R U P L 1
H18P H 1.2672 0.8386 0.1747 0.352 Uiso 0.561(8) 1 calc R U P L 1
C187 C 0.9514(2) 0.38776(16) 0.03207(12) 0.0587(12) Uani 1 1 d D . . . .
H18Q H 0.9704 0.3781 0.0559 0.070 Uiso 0.545(9) 1 calc R U P M 1
H18R H 0.9809 0.3809 0.0156 0.070 Uiso 0.545(9) 1 calc R U P M 1
H18S H 0.9768 0.3810 0.0549 0.070 Uiso 0.455(9) 1 calc R U P M 2
H18T H 0.9776 0.3818 0.0136 0.070 Uiso 0.455(9) 1 calc R U P M 2
C188 C 0.8913(12) 0.3585(9) 0.0214(13) 0.100(5) Uani 0.545(9) 1 d D . P M 1
H18U H 0.8714 0.3692 -0.0020 0.121 Uiso 0.545(9) 1 calc R U P M 1
H18V H 0.8626 0.3642 0.0385 0.121 Uiso 0.545(9) 1 calc R U P M 1
C189 C 0.9089(16) 0.3029(10) 0.0207(10) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H18W H 0.9376 0.2975 0.0034 0.518 Uiso 0.545(9) 1 calc R U P M 1
H18X H 0.9296 0.2927 0.0440 0.518 Uiso 0.545(9) 1 calc R U P M 1
C190 C 0.8507(19) 0.2719(12) 0.0105(9) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19A H 0.8580 0.2385 0.0205 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19B H 0.8169 0.2868 0.0213 0.518 Uiso 0.545(9) 1 calc R U P M 1
C191 C 0.831(2) 0.2673(12) -0.0283(9) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19C H 0.8103 0.2986 -0.0363 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19D H 0.8683 0.2650 -0.0396 0.518 Uiso 0.545(9) 1 calc R U P M 1
C192 C 0.789(2) 0.2262(13) -0.0427(10) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19E H 0.7473 0.2398 -0.0491 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19F H 0.7870 0.2019 -0.0237 0.518 Uiso 0.545(9) 1 calc R U P M 1
C193 C 0.8068(19) 0.1985(11) -0.0747(10) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19G H 0.8078 0.2219 -0.0943 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19H H 0.8483 0.1842 -0.0688 0.518 Uiso 0.545(9) 1 calc R U P M 1
C194 C 0.7615(17) 0.1585(10) -0.0857(10) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19I H 0.7520 0.1580 -0.1116 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19J H 0.7230 0.1651 -0.0761 0.518 Uiso 0.545(9) 1 calc R U P M 1
C195 C 0.7872(18) 0.1077(10) -0.0727(12) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19K H 0.8251 0.1026 -0.0834 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19L H 0.8002 0.1111 -0.0472 0.518 Uiso 0.545(9) 1 calc R U P M 1
C196 C 0.7519(18) 0.0611(11) -0.0777(12) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19M H 0.7331 0.0595 -0.1026 0.518 Uiso 0.545(9) 1 calc R U P M 1
H19N H 0.7179 0.0632 -0.0635 0.518 Uiso 0.545(9) 1 calc R U P M 1
C197 C 0.7852(19) 0.0129(11) -0.0689(12) 0.431(8) Uani 0.545(9) 1 d D . P M 1
H19O H 0.7945 -0.0027 -0.0904 0.647 Uiso 0.545(9) 1 calc R U P M 1
H19P H 0.7592 -0.0091 -0.0572 0.647 Uiso 0.545(9) 1 calc R U P M 1
H19Q H 0.8234 0.0193 -0.0532 0.647 Uiso 0.545(9) 1 calc R U P M 1
C198 C 0.8407(3) 0.7675(2) 0.30189(13) 0.0726(15) Uani 1 1 d . . . . .
H19R H 0.8258 0.7357 0.3099 0.087 Uiso 1 1 calc R U . . .
H19S H 0.8148 0.7940 0.3096 0.087 Uiso 1 1 calc R U . . .
C199 C 0.9081(3) 0.7755(2) 0.31817(15) 0.093(2) Uani 1 1 d . . . . .
H19T H 0.9326 0.7472 0.3117 0.111 Uiso 1 1 calc R U . . .
H19U H 0.9236 0.8054 0.3076 0.111 Uiso 1 1 calc R U . . .
C265 C 0.7548(17) 0.6614(14) 0.0465(12) 0.060(4) Uani 0.371(4) 1 d D . P K 2
H26A H 0.7810 0.6912 0.0495 0.072 Uiso 0.371(4) 1 calc R U P K 2
H26B H 0.7538 0.6494 0.0222 0.072 Uiso 0.371(4) 1 calc R U P K 2
C266 C 0.6909(17) 0.6737(18) 0.0533(14) 0.062(4) Uani 0.371(4) 1 d D . P K 2
H26C H 0.6667 0.6429 0.0521 0.074 Uiso 0.371(4) 1 calc R U P K 2
H26D H 0.6933 0.6866 0.0775 0.074 Uiso 0.371(4) 1 calc R U P K 2
C267 C 0.6569(16) 0.7106(17) 0.0287(9) 0.098(5) Uani 0.371(4) 1 d D . P K 2
H26E H 0.6624 0.7029 0.0042 0.117 Uiso 0.371(4) 1 calc R U P K 2
H26F H 0.6729 0.7441 0.0343 0.117 Uiso 0.371(4) 1 calc R U P K 2
C268 C 0.5893(15) 0.7079(13) 0.0328(10) 0.113(5) Uani 0.371(4) 1 d D . P K 2
H26G H 0.5645 0.7081 0.0096 0.170 Uiso 0.371(4) 1 calc R U P K 2
H26H H 0.5785 0.7364 0.0463 0.170 Uiso 0.371(4) 1 calc R U P K 2
H26I H 0.5815 0.6776 0.0452 0.170 Uiso 0.371(4) 1 calc R U P K 2
C269 C 0.7562(6) 0.5691(4) 0.0560(3) 0.0524(16) Uani 0.371(4) 1 d D . P K 2
H26J H 0.7159 0.5744 0.0415 0.063 Uiso 0.371(4) 1 calc R U P K 2
H26K H 0.7849 0.5570 0.0403 0.063 Uiso 0.371(4) 1 calc R U P K 2
C270 C 0.7495(6) 0.5305(4) 0.0829(3) 0.0655(19) Uani 0.371(4) 1 d D . P K 2
H27A H 0.7165 0.5404 0.0965 0.079 Uiso 0.371(4) 1 calc R U P K 2
H27B H 0.7881 0.5284 0.0994 0.079 Uiso 0.371(4) 1 calc R U P K 2
C271 C 0.7346(18) 0.4804(7) 0.0670(7) 0.093(4) Uani 0.371(4) 1 d D . P K 2
H27C H 0.7677 0.4713 0.0533 0.111 Uiso 0.371(4) 1 calc R U P K 2
H27D H 0.6964 0.4834 0.0502 0.111 Uiso 0.371(4) 1 calc R U P K 2
C272 C 0.7265(10) 0.4383(7) 0.0916(6) 0.143(5) Uani 0.371(4) 1 d D . P K 2
H27E H 0.6858 0.4402 0.0996 0.172 Uiso 0.371(4) 1 calc R U P K 2
H27F H 0.7585 0.4395 0.1124 0.172 Uiso 0.371(4) 1 calc R U P K 2
C273 C 0.7321(16) 0.3897(10) 0.0705(11) 0.269(3) Uani 0.371(4) 1 d D . P K 2
H27G H 0.7210 0.3948 0.0450 0.323 Uiso 0.371(4) 1 calc R U P K 2
H27H H 0.7738 0.3755 0.0753 0.323 Uiso 0.371(4) 1 calc R U P K 2
C274 C 0.684(3) 0.3577(18) 0.0859(16) 0.269(3) Uani 0.371(4) 1 d D . P K 2
H27I H 0.6587 0.3403 0.0669 0.403 Uiso 0.371(4) 1 calc R U P K 2
H27J H 0.6582 0.3788 0.0983 0.403 Uiso 0.371(4) 1 calc R U P K 2
H27K H 0.7053 0.3336 0.1023 0.403 Uiso 0.371(4) 1 calc R U P K 2
C277 C 0.959(2) 0.751(3) 0.1462(10) 0.069(3) Uani 0.439(8) 1 d D . P L 2
H27L H 0.9630 0.7273 0.1661 0.083 Uiso 0.439(8) 1 calc R U P L 2
H27M H 0.9389 0.7808 0.1537 0.083 Uiso 0.439(8) 1 calc R U P L 2
C278 C 1.022(2) 0.764(4) 0.1379(10) 0.084(5) Uani 0.439(8) 1 d D . P L 2
H27N H 1.0189 0.7917 0.1212 0.101 Uiso 0.439(8) 1 calc R U P L 2
H27O H 1.0393 0.7354 0.1264 0.101 Uiso 0.439(8) 1 calc R U P L 2
C279 C 1.0669(15) 0.778(2) 0.1709(8) 0.119(6) Uani 0.439(8) 1 d D . P L 2
H27P H 1.0506 0.8068 0.1825 0.142 Uiso 0.439(8) 1 calc R U P L 2
H27Q H 1.0712 0.7503 0.1877 0.142 Uiso 0.439(8) 1 calc R U P L 2
C280 C 1.1289(14) 0.791(3) 0.1602(10) 0.160(7) Uani 0.439(8) 1 d D . P L 2
H28A H 1.1259 0.7902 0.1346 0.240 Uiso 0.439(8) 1 calc R U P L 2
H28B H 1.1593 0.7663 0.1702 0.240 Uiso 0.439(8) 1 calc R U P L 2
H28C H 1.1416 0.8234 0.1689 0.240 Uiso 0.439(8) 1 calc R U P L 2
C281 C 0.902(4) 0.7622(19) 0.0837(10) 0.090(3) Uani 0.439(8) 1 d D . P L 2
H28D H 0.9411 0.7752 0.0773 0.107 Uiso 0.439(8) 1 calc R U P L 2
H28E H 0.8828 0.7422 0.0636 0.107 Uiso 0.439(8) 1 calc R U P L 2
C282 C 0.860(3) 0.8053(19) 0.0881(14) 0.141(11) Uani 0.439(8) 1 d D . P L 2
H28F H 0.8801 0.8260 0.1076 0.169 Uiso 0.439(8) 1 calc R U P L 2
H28G H 0.8216 0.7925 0.0948 0.169 Uiso 0.439(8) 1 calc R U P L 2
C283 C 0.845(4) 0.838(2) 0.0551(17) 0.201(15) Uani 0.439(8) 1 d D . P L 2
H28H H 0.8273 0.8690 0.0623 0.241 Uiso 0.439(8) 1 calc R U P L 2
H28I H 0.8844 0.8464 0.0466 0.241 Uiso 0.439(8) 1 calc R U P L 2
C284 C 0.803(4) 0.817(2) 0.025(2) 0.31(2) Uani 0.439(8) 1 d D . P L 2
H28J H 0.7692 0.7998 0.0339 0.376 Uiso 0.439(8) 1 calc R U P L 2
H28K H 0.8258 0.7931 0.0125 0.376 Uiso 0.439(8) 1 calc R U P L 2
C285 C 0.7755(13) 0.8565(10) -0.0017(7) 0.189(7) Uani 0.439(8) 1 d D . P L 2
H28L H 0.7683 0.8873 0.0108 0.227 Uiso 0.439(8) 1 calc R U P L 2
H28M H 0.8046 0.8636 -0.0184 0.227 Uiso 0.439(8) 1 calc R U P L 2
C286 C 0.7149(11) 0.8376(11) -0.0215(9) 0.234(9) Uani 0.439(8) 1 d D . P L 2
H28N H 0.7159 0.8400 -0.0468 0.352 Uiso 0.439(8) 1 calc R U P L 2
H28O H 0.6810 0.8575 -0.0153 0.352 Uiso 0.439(8) 1 calc R U P L 2
H28P H 0.7089 0.8032 -0.0152 0.352 Uiso 0.439(8) 1 calc R U P L 2
C288 C 0.8991(16) 0.3496(12) 0.0271(16) 0.100(5) Uani 0.455(9) 1 d D . P M 2
H28Q H 0.9178 0.3165 0.0263 0.121 Uiso 0.455(9) 1 calc R U P M 2
H28R H 0.8782 0.3506 0.0482 0.121 Uiso 0.455(9) 1 calc R U P M 2
C289 C 0.8513(17) 0.3547(13) -0.0043(11) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H28S H 0.8706 0.3496 -0.0257 0.518 Uiso 0.455(9) 1 calc R U P M 2
H28T H 0.8346 0.3885 -0.0051 0.518 Uiso 0.455(9) 1 calc R U P M 2
C290 C 0.7980(16) 0.3176(12) -0.0043(13) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29A H 0.7760 0.3243 0.0159 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29B H 0.7686 0.3215 -0.0260 0.518 Uiso 0.455(9) 1 calc R U P M 2
C291 C 0.823(2) 0.2650(12) -0.0019(14) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29C H 0.8406 0.2579 0.0226 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29D H 0.8568 0.2624 -0.0164 0.518 Uiso 0.455(9) 1 calc R U P M 2
C292 C 0.774(2) 0.2265(13) -0.0144(13) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29E H 0.7584 0.2134 0.0066 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29F H 0.7391 0.2442 -0.0282 0.518 Uiso 0.455(9) 1 calc R U P M 2
C293 C 0.789(2) 0.1825(13) -0.0363(14) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29G H 0.8050 0.1949 -0.0574 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29H H 0.8222 0.1633 -0.0224 0.518 Uiso 0.455(9) 1 calc R U P M 2
C294 C 0.7355(19) 0.1481(12) -0.0479(14) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29I H 0.7094 0.1630 -0.0681 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29J H 0.7104 0.1451 -0.0286 0.518 Uiso 0.455(9) 1 calc R U P M 2
C295 C 0.754(2) 0.0966(12) -0.0581(15) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29K H 0.7674 0.0988 -0.0816 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29L H 0.7908 0.0868 -0.0415 0.518 Uiso 0.455(9) 1 calc R U P M 2
C296 C 0.708(2) 0.0552(13) -0.0592(15) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29M H 0.6675 0.0676 -0.0706 0.518 Uiso 0.455(9) 1 calc R U P M 2
H29N H 0.7030 0.0461 -0.0348 0.518 Uiso 0.455(9) 1 calc R U P M 2
C297 C 0.724(3) 0.0087(13) -0.0785(14) 0.431(8) Uani 0.455(9) 1 d D . P M 2
H29O H 0.7142 0.0139 -0.1038 0.647 Uiso 0.455(9) 1 calc R U P M 2
H29P H 0.6998 -0.0192 -0.0716 0.647 Uiso 0.455(9) 1 calc R U P M 2
H29Q H 0.7676 0.0016 -0.0724 0.647 Uiso 0.455(9) 1 calc R U P M 2
C300 C 0.9187(4) 0.7809(3) 0.35692(16) 0.107(2) Uani 1 1 d . . . . .
H30A H 0.9080 0.7497 0.3678 0.129 Uiso 1 1 calc R U . . .
H30B H 0.8914 0.8069 0.3639 0.129 Uiso 1 1 calc R U . . .
C301 C 0.9867(4) 0.7945(4) 0.3709(2) 0.144(4) Uani 1 1 d D . . . .
H30C H 0.9897 0.8024 0.3961 0.173 Uiso 1 1 calc R U . . .
H30D H 0.9977 0.8246 0.3587 0.173 Uiso 1 1 calc R U . . .
C302 C 1.0351(4) 0.7536(4) 0.3662(3) 0.151(4) Uani 1 1 d D . . . .
H30E H 1.0226 0.7226 0.3767 0.182 Uiso 1 1 calc R U . . .
H30F H 1.0349 0.7477 0.3409 0.182 Uiso 1 1 calc R U . . .
C303 C 1.0999(5) 0.7662(6) 0.3826(3) 0.239(8) Uani 1 1 d D . . . .
H30G H 1.1114 0.7977 0.3724 0.287 Uiso 1 1 calc R U . . .
H30H H 1.0995 0.7719 0.4079 0.287 Uiso 1 1 calc R U . . .
C304 C 1.1496(7) 0.7291(7) 0.3788(5) 0.336(5) Uani 1 1 d D . . . .
H30I H 1.1540 0.7272 0.3536 0.403 Uiso 1 1 calc R U . . .
H30J H 1.1350 0.6965 0.3856 0.403 Uiso 1 1 calc R U . . .
C305 C 1.2132(7) 0.7374(8) 0.3992(5) 0.336(5) Uani 1 1 d D . . . .
H30K H 1.2257 0.7710 0.3932 0.403 Uiso 1 1 calc R U . . .
H30L H 1.2080 0.7380 0.4242 0.403 Uiso 1 1 calc R U . . .
C306 C 1.2677(7) 0.7043(8) 0.3964(5) 0.336(5) Uani 1 1 d D . . . .
H30M H 1.2585 0.6707 0.4041 0.403 Uiso 1 1 calc R U . . .
H30N H 1.2743 0.7023 0.3716 0.403 Uiso 1 1 calc R U . . .
C307 C 1.3256(7) 0.7223(8) 0.4180(5) 0.336(5) Uani 1 1 d D . . . .
H30O H 1.3332 0.7568 0.4114 0.403 Uiso 1 1 calc R U . . .
H30P H 1.3199 0.7222 0.4430 0.403 Uiso 1 1 calc R U . . .
C308 C 1.3800(7) 0.6921(8) 0.4137(5) 0.336(5) Uani 1 1 d . . . . .
H30Q H 1.3817 0.6871 0.3887 0.504 Uiso 1 1 calc R U . . .
H30R H 1.3770 0.6602 0.4251 0.504 Uiso 1 1 calc R U . . .
H30S H 1.4172 0.7091 0.4244 0.504 Uiso 1 1 calc R U . . .
C405 C 0.7301(7) 0.3836(10) 0.1324(5) 0.269(3) Uani 0.552(5) 1 d D . P I 1
H405 H 0.7312 0.4201 0.1292 0.323 Uiso 0.552(5) 1 calc R U P I 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
Cl2 C401 Cl1 112.0(8) . . ?
Cl2 C401 Cl3 117.2(6) . . ?
Cl1 C401 Cl3 110.3(6) . . ?
Cl2 C401 H401 105.4 . . ?
Cl1 C401 H401 105.4 . . ?
Cl3 C401 H401 105.4 . . ?
Cl5 C402 Cl4 119(2) . . ?
Cl5 C402 Cl6 101.0(14) . . ?
Cl4 C402 Cl6 114.9(19) . . ?
Cl5 C402 H402 107.0 . . ?
Cl4 C402 H402 107.0 . . ?
Cl6 C402 H402 107.0 . . ?
C404 Cl8B Cl9B 46.1(8) . . ?
C404 Cl9B Cl8B 45.8(7) . . ?
C21 S1 C24 88.86(19) . . ?
C23 S2 C26 90.62(19) . . ?
C40 S3 C43 88.8(2) . . ?
C42 S4 C45 90.1(2) . . ?
C7 N1 C16 116.9(4) . . ?
C8 N2 C15 116.9(4) . . ?
C22 N3 C18 106.6(3) . . ?
C22 N3 C59 119.9(3) . . ?
C18 N3 C59 127.9(3) . . ?
C41 N4 C19 106.8(4) . . ?
C41 N4 C71 119.7(4) . . ?
C19 N4 C71 132.2(4) . . ?
C2 C1 C6 116.4(5) . . ?
C2 C1 C7 123.2(5) . . ?
C6 C1 C7 120.3(5) . . ?
F1 C2 C1 118.3(5) . . ?
F1 C2 C3 118.5(5) . . ?
C1 C2 C3 123.1(6) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
N1 C7 C8 121.4(4) . . ?
N1 C7 C1 114.5(4) . . ?
C8 C7 C1 124.1(4) . . ?
N2 C8 C7 121.4(4) . . ?
N2 C8 C9 114.8(4) . . ?
C7 C8 C9 123.9(5) . . ?
C10 C9 C14 118.8(6) . . ?
C10 C9 C8 123.3(6) . . ?
C14 C9 C8 117.8(6) . . ?
F2 C10 C9 120.2(6) . . ?
F2 C10 C11 113.9(7) . . ?
C9 C10 C11 125.8(7) . . ?
C12 C11 C10 116.4(8) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 121.7(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 121.4(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 115.9(8) . . ?
C13 C14 H14 122.1 . . ?
C9 C14 H14 122.1 . . ?
N2 C15 C16 121.1(4) . . ?
N2 C15 C20 120.3(4) . . ?
C16 C15 C20 118.5(4) . . ?
N1 C16 C15 121.6(4) . . ?
N1 C16 C17 120.4(4) . . ?
C15 C16 C17 118.0(4) . . ?
C18 C17 C21 106.9(4) . . ?
C18 C17 C16 123.9(4) . . ?
C21 C17 C16 129.1(4) . . ?
N3 C18 C17 108.7(3) . . ?
N3 C18 C19 133.4(4) . . ?
C17 C18 C19 117.9(4) . . ?
N4 C19 C18 133.9(4) . . ?
N4 C19 C20 108.4(4) . . ?
C18 C19 C20 117.6(4) . . ?
C40 C20 C15 129.8(4) . . ?
C40 C20 C19 106.4(4) . . ?
C15 C20 C19 123.7(4) . . ?
C22 C21 C17 107.2(4) . . ?
C22 C21 S1 114.1(3) . . ?
C17 C21 S1 138.7(3) . . ?
C21 C22 N3 110.5(3) . . ?
C21 C22 C23 112.4(4) . . ?
N3 C22 C23 137.0(4) . . ?
C24 C23 C22 111.2(4) . . ?
C24 C23 S2 112.3(3) . . ?
C22 C23 S2 136.4(3) . . ?
C23 C24 C25 114.2(4) . . ?
C23 C24 S1 113.4(3) . . ?
C25 C24 S1 132.3(3) . . ?
C24 C25 C26 111.1(4) . . ?
C24 C25 C83 122.3(4) . . ?
C26 C25 C83 126.6(4) . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 S2 111.7(3) . . ?
C27 C26 S2 126.6(3) . . ?
C28 C27 C26 133.9(4) . . ?
C28 C27 H27 113.1 . . ?
C26 C27 H27 113.1 . . ?
C27 C28 C36 126.0(4) . . ?
C27 C28 C29 126.5(4) . . ?
C36 C28 C29 107.5(4) . . ?
O1 C29 C28 128.0(4) . . ?
O1 C29 C30 124.8(4) . . ?
C28 C29 C30 107.1(4) . . ?
C31 C30 C35 123.0(4) . . ?
C31 C30 C29 127.5(4) . . ?
C35 C30 C29 109.4(4) . . ?
C32 C31 C30 116.5(5) . . ?
C32 C31 H31 121.8 . . ?
C30 C31 H31 121.8 . . ?
F3 C32 C33 118.7(4) . . ?
F3 C32 C31 120.3(5) . . ?
C33 C32 C31 121.0(5) . . ?
F4 C33 C34 118.7(5) . . ?
F4 C33 C32 118.0(5) . . ?
C34 C33 C32 123.3(4) . . ?
C33 C34 C35 116.7(5) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C30 C35 C34 119.4(4) . . ?
C30 C35 C36 108.7(4) . . ?
C34 C35 C36 131.7(4) . . ?
C37 C36 C28 128.9(4) . . ?
C37 C36 C35 124.0(4) . . ?
C28 C36 C35 107.1(4) . . ?
C36 C37 C39 125.0(4) . . ?
C36 C37 C38 122.3(4) . . ?
C39 C37 C38 112.7(4) . . ?
N5 C38 C37 179.5(6) . . ?
N6 C39 C37 176.9(6) . . ?
C41 C40 C20 107.7(4) . . ?
C41 C40 S3 113.7(3) . . ?
C20 C40 S3 138.6(4) . . ?
C40 C41 N4 110.6(4) . . ?
C40 C41 C42 113.1(4) . . ?
N4 C41 C42 136.3(4) . . ?
C43 C42 C41 110.7(4) . . ?
C43 C42 S4 112.8(3) . . ?
C41 C42 S4 136.5(4) . . ?
C44 C43 C42 113.8(5) . . ?
C44 C43 S3 132.4(4) . . ?
C42 C43 S3 113.8(3) . . ?
C43 C44 C45 111.1(4) . . ?
C43 C44 C94A 123.8(14) . . ?
C45 C44 C94A 125.0(13) . . ?
C43 C44 C94B 119.6(18) . . ?
C45 C44 C94B 127.9(19) . . ?
C44 C45 C46 122.3(5) . . ?
C44 C45 S4 112.2(3) . . ?
C46 C45 S4 125.5(4) . . ?
C47 C46 C45 134.9(5) . . ?
C47 C46 H46 112.5 . . ?
C45 C46 H46 112.5 . . ?
C46 C47 C48 127.3(5) . . ?
C46 C47 C55 125.4(5) . . ?
C48 C47 C55 107.3(5) . . ?
O2 C48 C47 128.1(6) . . ?
O2 C48 C49 124.7(6) . . ?
C47 C48 C49 107.2(5) . . ?
C54 C49 C50 124.4(6) . . ?
C54 C49 C48 108.7(6) . . ?
C50 C49 C48 126.8(6) . . ?
C51 C50 C49 115.0(8) . . ?
C51 C50 H50 122.5 . . ?
C49 C50 H50 122.5 . . ?
F5 C51 C52 120.5(8) . . ?
F5 C51 C50 118.3(9) . . ?
C52 C51 C50 121.1(8) . . ?
F6 C52 C53 121.7(8) . . ?
F6 C52 C51 114.8(9) . . ?
C53 C52 C51 123.6(7) . . ?
C52 C53 C54 117.5(7) . . ?
C52 C53 H53 121.2 . . ?
C54 C53 H53 121.2 . . ?
C49 C54 C53 118.3(7) . . ?
C49 C54 C55 110.1(5) . . ?
C53 C54 C55 131.6(7) . . ?
C56 C55 C54 126.3(5) . . ?
C56 C55 C47 127.0(6) . . ?
C54 C55 C47 106.6(5) . . ?
C55 C56 C58 125.4(5) . . ?
C55 C56 C57 119.9(7) . . ?
C58 C56 C57 114.7(6) . . ?
N7 C57 C56 175.6(9) . . ?
N8 C58 C56 176.8(7) . . ?
N3 C59 C60 114.1(3) . . ?
N3 C59 H59A 107(3) . . ?
C60 C59 H59A 118(2) . . ?
N3 C59 H59B 107(3) . . ?
C60 C59 H59B 106(3) . . ?
H59A C59 H59B 103(2) . . ?
C65A C60 C59 114.0(9) . . ?
C65A C60 C61A 115.2(9) . . ?
C59 C60 C61A 115.7(5) . . ?
C59 C60 C61B 104.1(9) . . ?
C59 C60 C65B 106.6(5) . . ?
C61B C60 C65B 109.1(10) . . ?
C65A C60 H60 103.2 . . ?
C59 C60 H60 103.2 . . ?
C61A C60 H60 103.2 . . ?
C59 C60 H60A 112.2 . . ?
C61B C60 H60A 112.2 . . ?
C65B C60 H60A 112.2 . . ?
C62A C61A C60 114.0(7) . . ?
C62A C61A H61A 108.7 . . ?
C60 C61A H61A 108.7 . . ?
C62A C61A H61B 108.7 . . ?
C60 C61A H61B 108.7 . . ?
H61A C61A H61B 107.6 . . ?
C62B C61B C60 111.3(16) . . ?
C62B C61B H61C 109.4 . . ?
C60 C61B H61C 109.4 . . ?
C62B C61B H61D 109.4 . . ?
C60 C61B H61D 109.4 . . ?
H61C C61B H61D 108.0 . . ?
C63A C62A C61A 113.4(9) . . ?
C63A C62A H62A 108.9 . . ?
C61A C62A H62A 108.9 . . ?
C63A C62A H62B 108.9 . . ?
C61A C62A H62B 108.9 . . ?
H62A C62A H62B 107.7 . . ?
C61B C62B C63B 112.6(19) . . ?
C61B C62B H62C 109.1 . . ?
C63B C62B H62C 109.1 . . ?
C61B C62B H62D 109.1 . . ?
C63B C62B H62D 109.1 . . ?
H62C C62B H62D 107.8 . . ?
C64A C63A C62A 118.0(13) . . ?
C64A C63A H63A 107.8 . . ?
C62A C63A H63A 107.8 . . ?
C64A C63A H63B 107.8 . . ?
C62A C63A H63B 107.8 . . ?
H63A C63A H63B 107.1 . . ?
C64B C63B C62B 112.4(19) . . ?
C64B C63B H63C 109.1 . . ?
C62B C63B H63C 109.1 . . ?
C64B C63B H63D 109.1 . . ?
C62B C63B H63D 109.1 . . ?
H63C C63B H63D 107.9 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C60 C65A C66A 117.4(17) . . ?
C60 C65A H65A 107.9 . . ?
C66A C65A H65A 107.9 . . ?
C60 C65A H65B 107.9 . . ?
C66A C65A H65B 107.9 . . ?
H65A C65A H65B 107.2 . . ?
C66B C65B C60 112.5(7) . . ?
C66B C65B H65C 109.1 . . ?
C60 C65B H65C 109.1 . . ?
C66B C65B H65D 109.1 . . ?
C60 C65B H65D 109.1 . . ?
H65C C65B H65D 107.8 . . ?
C65A C66A C67A 112.8(19) . . ?
C65A C66A H66A 109.0 . . ?
C67A C66A H66A 109.0 . . ?
C65A C66A H66B 109.0 . . ?
C67A C66A H66B 109.0 . . ?
H66A C66A H66B 107.8 . . ?
C65B C66B C67B 113.1(9) . . ?
C65B C66B H66C 109.0 . . ?
C67B C66B H66C 109.0 . . ?
C65B C66B H66D 109.0 . . ?
C67B C66B H66D 109.0 . . ?
H66C C66B H66D 107.8 . . ?
C68A C67A C66A 116(2) . . ?
C68A C67A H67A 108.2 . . ?
C66A C67A H67A 108.2 . . ?
C68A C67A H67B 108.2 . . ?
C66A C67A H67B 108.2 . . ?
H67A C67A H67B 107.4 . . ?
C68B C67B C66B 117.6(12) . . ?
C68B C67B H67C 107.9 . . ?
C66B C67B H67C 107.9 . . ?
C68B C67B H67D 107.9 . . ?
C66B C67B H67D 107.9 . . ?
H67C C67B H67D 107.2 . . ?
C67A C68A C69A 114.5(19) . . ?
C67A C68A H68A 108.6 . . ?
C69A C68A H68A 108.6 . . ?
C67A C68A H68B 108.6 . . ?
C69A C68A H68B 108.6 . . ?
H68A C68A H68B 107.6 . . ?
C67B C68B C69B 116.1(14) . . ?
C67B C68B H68C 108.3 . . ?
C69B C68B H68C 108.3 . . ?
C67B C68B H68D 108.3 . . ?
C69B C68B H68D 108.3 . . ?
H68C C68B H68D 107.4 . . ?
C70A C69A C68A 119.3(17) . . ?
C70A C69A H69A 107.5 . . ?
C68A C69A H69A 107.5 . . ?
C70A C69A H69B 107.5 . . ?
C68A C69A H69B 107.5 . . ?
H69A C69A H69B 107.0 . . ?
C70B C69B C68B 115.5(18) . . ?
C70B C69B H69C 108.4 . . ?
C68B C69B H69C 108.4 . . ?
C70B C69B H69D 108.4 . . ?
C68B C69B H69D 108.4 . . ?
H69C C69B H69D 107.5 . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
N4 C71 C72 114.4(4) . . ?
N4 C71 H71A 108.7 . . ?
C72 C71 H71A 108.7 . . ?
N4 C71 H71B 108.7 . . ?
C72 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C77B C72 C73B 111(2) . . ?
C73A C72 C77A 116(2) . . ?
C73A C72 C71 108.8(19) . . ?
C77B C72 C71 108.4(15) . . ?
C73B C72 C71 112.5(11) . . ?
C77A C72 C71 111.6(13) . . ?
C73A C72 H72 106.7 . . ?
C77A C72 H72 106.7 . . ?
C71 C72 H72 106.7 . . ?
C77B C72 H72A 108.2 . . ?
C73B C72 H72A 108.2 . . ?
C71 C72 H72A 108.2 . . ?
C72 C73A C74A 117.8(19) . . ?
C72 C73A H73A 107.8 . . ?
C74A C73A H73A 107.8 . . ?
C72 C73A H73B 107.8 . . ?
C74A C73A H73B 107.8 . . ?
H73A C73A H73B 107.2 . . ?
C72 C73B C74B 108.5(15) . . ?
C72 C73B H73C 110.0 . . ?
C74B C73B H73C 110.0 . . ?
C72 C73B H73D 110.0 . . ?
C74B C73B H73D 110.0 . . ?
H73C C73B H73D 108.4 . . ?
C75A C74A C73A 121(2) . . ?
C75A C74A H74A 107.0 . . ?
C73A C74A H74A 107.0 . . ?
C75A C74A H74B 107.0 . . ?
C73A C74A H74B 107.0 . . ?
H74A C74A H74B 106.8 . . ?
C75B C74B C73B 110.1(15) . . ?
C75B C74B H74C 109.6 . . ?
C73B C74B H74C 109.6 . . ?
C75B C74B H74D 109.6 . . ?
C73B C74B H74D 109.6 . . ?
H74C C74B H74D 108.2 . . ?
C74A C75A C76A 112.3(19) . . ?
C74A C75A H75A 109.1 . . ?
C76A C75A H75A 109.1 . . ?
C74A C75A H75B 109.1 . . ?
C76A C75A H75B 109.1 . . ?
H75A C75A H75B 107.9 . . ?
C76B C75B C74B 112.8(17) . . ?
C76B C75B H75C 109.0 . . ?
C74B C75B H75C 109.0 . . ?
C76B C75B H75D 109.0 . . ?
C74B C75B H75D 109.0 . . ?
H75C C75B H75D 107.8 . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C72 C77A C78A 122(2) . . ?
C72 C77A H77A 106.9 . . ?
C78A C77A H77A 106.9 . . ?
C72 C77A H77B 106.9 . . ?
C78A C77A H77B 106.9 . . ?
H77A C77A H77B 106.7 . . ?
C72 C77B C78B 113.2(16) . . ?
C72 C77B H77C 108.9 . . ?
C78B C77B H77C 108.9 . . ?
C72 C77B H77D 108.9 . . ?
C78B C77B H77D 108.9 . . ?
H77C C77B H77D 107.8 . . ?
C77A C78A C79A 118(2) . . ?
C77A C78A H78A 107.8 . . ?
C79A C78A H78A 107.8 . . ?
C77A C78A H78B 107.8 . . ?
C79A C78A H78B 107.8 . . ?
H78A C78A H78B 107.1 . . ?
C79B C78B C77B 116.5(15) . . ?
C79B C78B H78C 108.2 . . ?
C77B C78B H78C 108.2 . . ?
C79B C78B H78D 108.2 . . ?
C77B C78B H78D 108.2 . . ?
H78C C78B H78D 107.3 . . ?
C80A C79A C78A 113.9(19) . . ?
C80A C79A H79A 108.8 . . ?
C78A C79A H79A 108.8 . . ?
C80A C79A H79B 108.8 . . ?
C78A C79A H79B 108.8 . . ?
H79A C79A H79B 107.7 . . ?
C78B C79B C80B 113.1(16) . . ?
C78B C79B H79C 109.0 . . ?
C80B C79B H79C 109.0 . . ?
C78B C79B H79D 109.0 . . ?
C80B C79B H79D 109.0 . . ?
H79C C79B H79D 107.8 . . ?
C81A C80A C79A 121(2) . . ?
C81A C80A H80A 107.1 . . ?
C79A C80A H80A 107.1 . . ?
C81A C80A H80B 107.1 . . ?
C79A C80A H80B 107.1 . . ?
H80A C80A H80B 106.8 . . ?
C81B C80B C79B 109.0(16) . . ?
C81B C80B H80C 109.9 . . ?
C79B C80B H80C 109.9 . . ?
C81B C80B H80D 109.9 . . ?
C79B C80B H80D 109.9 . . ?
H80C C80B H80D 108.3 . . ?
C80A C81A C82A 116(2) . . ?
C80A C81A H81A 108.2 . . ?
C82A C81A H81A 108.2 . . ?
C80A C81A H81B 108.2 . . ?
C82A C81A H81B 108.2 . . ?
H81A C81A H81B 107.3 . . ?
C80B C81B C82B 109.9(19) . . ?
C80B C81B H81C 109.7 . . ?
C82B C81B H81C 109.7 . . ?
C80B C81B H81D 109.7 . . ?
C82B C81B H81D 109.7 . . ?
H81C C81B H81D 108.2 . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C25 C83 C84B 114.0(15) . . ?
C25 C83 C84A 111.6(6) . . ?
C25 C83 H83A 109.3 . . ?
C84A C83 H83A 109.3 . . ?
C25 C83 H83B 109.3 . . ?
C84A C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C25 C83 H83C 108.8 . . ?
C84B C83 H83C 108.8 . . ?
C25 C83 H83D 108.8 . . ?
C84B C83 H83D 108.8 . . ?
H83C C83 H83D 107.6 . . ?
C85A C84A C83 113.1(9) . . ?
C85A C84A H84A 109.0 . . ?
C83 C84A H84A 109.0 . . ?
C85A C84A H84B 109.0 . . ?
C83 C84A H84B 109.0 . . ?
H84A C84A H84B 107.8 . . ?
C85B C84B C83 115(2) . . ?
C85B C84B H84C 108.6 . . ?
C83 C84B H84C 108.6 . . ?
C85B C84B H84D 108.6 . . ?
C83 C84B H84D 108.6 . . ?
H84C C84B H84D 107.6 . . ?
C84A C85A C86A 109.6(12) . . ?
C84A C85A H85A 109.8 . . ?
C86A C85A H85A 109.8 . . ?
C84A C85A H85B 109.8 . . ?
C86A C85A H85B 109.8 . . ?
H85A C85A H85B 108.2 . . ?
C84B C85B C86B 113(2) . . ?
C84B C85B H85C 109.0 . . ?
C86B C85B H85C 109.0 . . ?
C84B C85B H85D 109.0 . . ?
C86B C85B H85D 109.0 . . ?
H85C C85B H85D 107.8 . . ?
C87A C86A C85A 116.6(9) . . ?
C87A C86A H86A 108.1 . . ?
C85A C86A H86A 108.1 . . ?
C87A C86A H86B 108.1 . . ?
C85A C86A H86B 108.1 . . ?
H86A C86A H86B 107.3 . . ?
C87B C86B C85B 111(2) . . ?
C87B C86B H86C 109.5 . . ?
C85B C86B H86C 109.5 . . ?
C87B C86B H86D 109.5 . . ?
C85B C86B H86D 109.5 . . ?
H86C C86B H86D 108.1 . . ?
C88A C87A C86A 114.6(11) . . ?
C88A C87A H87A 108.6 . . ?
C86A C87A H87A 108.6 . . ?
C88A C87A H87B 108.6 . . ?
C86A C87A H87B 108.6 . . ?
H87A C87A H87B 107.6 . . ?
C88B C87B C86B 118(2) . . ?
C88B C87B H87C 107.9 . . ?
C86B C87B H87C 107.9 . . ?
C88B C87B H87D 107.9 . . ?
C86B C87B H87D 107.9 . . ?
H87C C87B H87D 107.2 . . ?
C87A C88A C89A 109.0(10) . . ?
C87A C88A H88A 109.9 . . ?
C89A C88A H88A 109.9 . . ?
C87A C88A H88B 109.9 . . ?
C89A C88A H88B 109.9 . . ?
H88A C88A H88B 108.3 . . ?
C87B C88B C89B 112(2) . . ?
C87B C88B H88C 109.2 . . ?
C89B C88B H88C 109.2 . . ?
C87B C88B H88D 109.2 . . ?
C89B C88B H88D 109.2 . . ?
H88C C88B H88D 107.9 . . ?
C90A C89A C88A 112.3(11) . . ?
C90A C89A H89A 109.1 . . ?
C88A C89A H89A 109.1 . . ?
C90A C89A H89B 109.1 . . ?
C88A C89A H89B 109.1 . . ?
H89A C89A H89B 107.9 . . ?
C90B C89B C88B 113(2) . . ?
C90B C89B H89C 109.0 . . ?
C88B C89B H89C 109.0 . . ?
C90B C89B H89D 109.0 . . ?
C88B C89B H89D 109.0 . . ?
H89C C89B H89D 107.8 . . ?
C89A C90A C91A 113.7(11) . . ?
C89A C90A H90A 108.8 . . ?
C91A C90A H90A 108.8 . . ?
C89A C90A H90B 108.8 . . ?
C91A C90A H90B 108.8 . . ?
H90A C90A H90B 107.7 . . ?
C89B C90B C91B 112(2) . . ?
C89B C90B H90C 109.1 . . ?
C91B C90B H90C 109.1 . . ?
C89B C90B H90D 109.1 . . ?
C91B C90B H90D 109.1 . . ?
H90C C90B H90D 107.9 . . ?
C92A C91A C90A 108.7(12) . . ?
C92A C91A H91A 110.0 . . ?
C90A C91A H91A 110.0 . . ?
C92A C91A H91B 110.0 . . ?
C90A C91A H91B 110.0 . . ?
H91A C91A H91B 108.3 . . ?
C90B C91B C92B 110(2) . . ?
C90B C91B H91C 109.8 . . ?
C92B C91B H91C 109.8 . . ?
C90B C91B H91D 109.8 . . ?
C92B C91B H91D 109.8 . . ?
H91C C91B H91D 108.2 . . ?
C93A C92A C91A 111.3(17) . . ?
C93A C92A H92A 109.4 . . ?
C91A C92A H92A 109.4 . . ?
C93A C92A H92B 109.4 . . ?
C91A C92A H92B 109.4 . . ?
H92A C92A H92B 108.0 . . ?
C93B C92B C91B 115(3) . . ?
C93B C92B H92C 108.5 . . ?
C91B C92B H92C 108.5 . . ?
C93B C92B H92D 108.5 . . ?
C91B C92B H92D 108.5 . . ?
H92C C92B H92D 107.5 . . ?
C92A C93A H93A 109.5 . . ?
C92A C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
C92A C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C92B C93B H93D 109.5 . . ?
C92B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
C92B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C44 C94A C95A 109.5(14) . . ?
C44 C94A H94A 109.8 . . ?
C95A C94A H94A 109.8 . . ?
C44 C94A H94B 109.8 . . ?
C95A C94A H94B 109.8 . . ?
H94A C94A H94B 108.2 . . ?
C44 C94B C95B 110(2) . . ?
C44 C94B H94C 109.7 . . ?
C95B C94B H94C 109.7 . . ?
C44 C94B H94D 109.7 . . ?
C95B C94B H94D 109.7 . . ?
H94C C94B H94D 108.2 . . ?
C96A C95A C94A 111.2(15) . . ?
C96A C95A H95A 109.4 . . ?
C94A C95A H95A 109.4 . . ?
C96A C95A H95B 109.4 . . ?
C94A C95A H95B 109.4 . . ?
H95A C95A H95B 108.0 . . ?
C94B C95B C96B 112.2(18) . . ?
C94B C95B H95C 109.2 . . ?
C96B C95B H95C 109.2 . . ?
C94B C95B H95D 109.2 . . ?
C96B C95B H95D 109.2 . . ?
H95C C95B H95D 107.9 . . ?
C95A C96A C97A 110.1(16) . . ?
C95A C96A H96A 109.6 . . ?
C97A C96A H96A 109.6 . . ?
C95A C96A H96B 109.6 . . ?
C97A C96A H96B 109.6 . . ?
H96A C96A H96B 108.2 . . ?
C97B C96B C95B 106.7(19) . . ?
C97B C96B H96C 110.4 . . ?
C95B C96B H96C 110.4 . . ?
C97B C96B H96D 110.4 . . ?
C95B C96B H96D 110.4 . . ?
H96C C96B H96D 108.6 . . ?
C98A C97A C96A 170(3) . . ?
C98A C97A H97A 93.2 . . ?
C96A C97A H97A 93.2 . . ?
C98A C97A H97B 93.2 . . ?
C96A C97A H97B 93.2 . . ?
H97A C97A H97B 103.0 . . ?
C96B C97B C98B 157(3) . . ?
C96B C97B H97C 97.1 . . ?
C98B C97B H97C 97.1 . . ?
C96B C97B H97D 97.1 . . ?
C98B C97B H97D 97.1 . . ?
H97C C97B H97D 103.5 . . ?
C97A C98A C99A 112(2) . . ?
C97A C98A H98A 109.1 . . ?
C99A C98A H98A 109.1 . . ?
C97A C98A H98B 109.1 . . ?
C99A C98A H98B 109.1 . . ?
H98A C98A H98B 107.8 . . ?
C99B C98B C97B 115(2) . . ?
C99B C98B H98C 108.6 . . ?
C97B C98B H98C 108.6 . . ?
C99B C98B H98D 108.6 . . ?
C97B C98B H98D 108.6 . . ?
H98C C98B H98D 107.5 . . ?
C98A C99A C100 119(2) . . ?
C98A C99A H99A 107.5 . . ?
C100 C99A H99A 107.5 . . ?
C98A C99A H99B 107.5 . . ?
C100 C99A H99B 107.5 . . ?
H99A C99A H99B 107.0 . . ?
C200 C99B C98B 120(2) . . ?
C200 C99B H99C 107.2 . . ?
C98B C99B H99C 107.2 . . ?
C200 C99B H99D 107.2 . . ?
C98B C99B H99D 107.2 . . ?
H99C C99B H99D 106.8 . . ?
C101 C100 C99A 114.0(19) . . ?
C101 C100 H10A 108.8 . . ?
C99A C100 H10A 108.8 . . ?
C101 C100 H10B 108.8 . . ?
C99A C100 H10B 108.8 . . ?
H10A C100 H10B 107.6 . . ?
C100 C101 C102 132(2) . . ?
C100 C101 H10C 104.2 . . ?
C102 C101 H10C 104.2 . . ?
C100 C101 H10D 104.2 . . ?
C102 C101 H10D 104.2 . . ?
H10C C101 H10D 105.5 . . ?
C101 C102 C103 114.0(18) . . ?
C101 C102 H10E 108.8 . . ?
C103 C102 H10E 108.8 . . ?
C101 C102 H10F 108.8 . . ?
C103 C102 H10F 108.8 . . ?
H10E C102 H10F 107.7 . . ?
C104 C103 C102 100.7(16) . . ?
C104 C103 H10G 111.6 . . ?
C102 C103 H10G 111.6 . . ?
C104 C103 H10H 111.6 . . ?
C102 C103 H10H 111.6 . . ?
H10G C103 H10H 109.4 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C99B C200 C201 111(2) . . ?
C99B C200 H20A 109.5 . . ?
C201 C200 H20A 109.5 . . ?
C99B C200 H20B 109.5 . . ?
C201 C200 H20B 109.5 . . ?
H20A C200 H20B 108.0 . . ?
C202 C201 C200 116(2) . . ?
C202 C201 H20C 108.3 . . ?
C200 C201 H20C 108.3 . . ?
C202 C201 H20D 108.3 . . ?
C200 C201 H20D 108.3 . . ?
H20C C201 H20D 107.4 . . ?
C201 C202 C203 117(2) . . ?
C201 C202 H20E 107.9 . . ?
C203 C202 H20E 107.9 . . ?
C201 C202 H20F 107.9 . . ?
C203 C202 H20F 107.9 . . ?
H20E C202 H20F 107.2 . . ?
C202 C203 C204 123(2) . . ?
C202 C203 H20G 106.5 . . ?
C204 C203 H20G 106.5 . . ?
C202 C203 H20H 106.5 . . ?
C204 C203 H20H 106.5 . . ?
H20G C203 H20H 106.5 . . ?
C203 C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C203 C204 H20K 109.5 . . ?
H20I C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
Cl9A C403 Cl7A 109.6(19) . . ?
Cl9A C403 Cl8A 99.6(18) . . ?
Cl7A C403 Cl8A 105.9(18) . . ?
Cl9A C403 H403 113.5 . . ?
Cl7A C403 H403 113.5 . . ?
Cl8A C403 H403 113.5 . . ?
Cl7B C404 Cl8B 131.2(19) . . ?
Cl7B C404 Cl9B 113.4(16) . . ?
Cl8B C404 Cl9B 88.1(12) . . ?
Cl7B C404 H404 107.1 . . ?
Cl8B C404 H404 107.1 . . ?
Cl9B C404 H404 107.1 . . ?
C125 S5 C128 88.96(19) . . ?
C127 S6 C130 90.65(19) . . ?
C144 S7 C147 88.6(2) . . ?
C146 S8 C149 90.8(2) . . ?
C117 N9 C120 116.9(4) . . ?
C118 N10 C119 116.5(4) . . ?
C126 N11 C122 106.6(3) . . ?
C126 N11 C163 119.6(3) . . ?
C122 N11 C163 128.3(3) . . ?
C145 N12 C123 107.3(3) . . ?
C145 N12 C175 120.0(4) . . ?
C123 N12 C175 132.7(3) . . ?
C106 C105 C110 116.3(5) . . ?
C106 C105 C117 120.9(5) . . ?
C110 C105 C117 122.8(5) . . ?
C107 C106 C105 121.1(6) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C106 C107 C108 119.5(6) . . ?
C106 C107 H107 120.3 . . ?
C108 C107 H107 120.3 . . ?
C109 C108 C107 121.1(6) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C108 C109 C110 118.6(6) . . ?
C108 C109 H109 120.7 . . ?
C110 C109 H109 120.7 . . ?
F7 C110 C109 118.4(5) . . ?
F7 C110 C105 118.3(5) . . ?
C109 C110 C105 123.3(6) . . ?
C116 C111 C112 117.5(5) . . ?
C116 C111 C118 122.6(5) . . ?
C112 C111 C118 119.7(5) . . ?
F8B C112 C111 123.4(8) . . ?
F8B C112 C113 115.7(9) . . ?
C111 C112 C113 120.9(7) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 119.5(8) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 121.2(7) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C114 C115 C116 118.9(8) . . ?
C114 C115 H115 120.6 . . ?
C116 C115 H115 120.6 . . ?
F8A C116 C111 121.0(5) . . ?
F8A C116 C115 116.8(7) . . ?
C111 C116 C115 122.0(7) . . ?
C111 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
N9 C117 C118 121.0(4) . . ?
N9 C117 C105 115.7(4) . . ?
C118 C117 C105 123.3(4) . . ?
N10 C118 C117 121.6(4) . . ?
N10 C118 C111 115.5(4) . . ?
C117 C118 C111 122.9(5) . . ?
N10 C119 C120 121.8(4) . . ?
N10 C119 C124 119.5(4) . . ?
C120 C119 C124 118.6(4) . . ?
N9 C120 C119 121.5(4) . . ?
N9 C120 C121 120.4(4) . . ?
C119 C120 C121 118.2(4) . . ?
C125 C121 C122 106.9(4) . . ?
C125 C121 C120 129.5(4) . . ?
C122 C121 C120 123.6(4) . . ?
N11 C122 C121 108.7(3) . . ?
N11 C122 C123 133.0(4) . . ?
C121 C122 C123 118.3(4) . . ?
N12 C123 C124 108.2(4) . . ?
N12 C123 C122 135.2(4) . . ?
C124 C123 C122 116.6(4) . . ?
C144 C124 C119 128.8(4) . . ?
C144 C124 C123 106.8(4) . . ?
C119 C124 C123 124.4(4) . . ?
C126 C125 C121 107.3(4) . . ?
C126 C125 S5 114.1(3) . . ?
C121 C125 S5 138.6(3) . . ?
N11 C126 C125 110.6(3) . . ?
N11 C126 C127 137.0(4) . . ?
C125 C126 C127 112.4(4) . . ?
C128 C127 C126 110.7(4) . . ?
C128 C127 S6 112.4(3) . . ?
C126 C127 S6 136.8(3) . . ?
C127 C128 C129 114.3(4) . . ?
C127 C128 S5 113.8(3) . . ?
C129 C128 S5 131.8(3) . . ?
C128 C129 C130 110.9(4) . . ?
C128 C129 C187 123.2(4) . . ?
C130 C129 C187 125.9(4) . . ?
C131 C130 C129 121.4(4) . . ?
C131 C130 S6 126.8(3) . . ?
C129 C130 S6 111.7(3) . . ?
C132 C131 C130 134.6(4) . . ?
C132 C131 H131 112.7 . . ?
C130 C131 H131 112.7 . . ?
C131 C132 C133 126.9(4) . . ?
C131 C132 C140 125.8(4) . . ?
C133 C132 C140 107.2(4) . . ?
O3 C133 C132 127.4(4) . . ?
O3 C133 C134 125.8(4) . . ?
C132 C133 C134 106.8(4) . . ?
C135 C134 C139 122.2(4) . . ?
C135 C134 C133 127.7(4) . . ?
C139 C134 C133 110.0(4) . . ?
C136 C135 C134 117.0(4) . . ?
C136 C135 H135 121.5 . . ?
C134 C135 H135 121.5 . . ?
F9 C136 C135 120.4(5) . . ?
F9 C136 C137 118.3(4) . . ?
C135 C136 C137 121.3(4) . . ?
F10 C137 C138 119.8(5) . . ?
F10 C137 C136 117.9(4) . . ?
C138 C137 C136 122.2(4) . . ?
C137 C138 C139 117.3(4) . . ?
C137 C138 H138 121.3 . . ?
C139 C138 H138 121.3 . . ?
C134 C139 C138 119.9(4) . . ?
C134 C139 C140 108.6(4) . . ?
C138 C139 C140 131.4(4) . . ?
C141 C140 C132 128.2(4) . . ?
C141 C140 C139 124.6(4) . . ?
C132 C140 C139 107.1(4) . . ?
C140 C141 C143 125.1(4) . . ?
C140 C141 C142 122.5(4) . . ?
C143 C141 C142 112.3(4) . . ?
N13 C142 C141 178.5(6) . . ?
N14 C143 C141 176.4(5) . . ?
C145 C144 C124 107.7(4) . . ?
C145 C144 S7 114.1(3) . . ?
C124 C144 S7 138.2(4) . . ?
N12 C145 C144 110.1(4) . . ?
N12 C145 C146 137.2(4) . . ?
C144 C145 C146 112.7(4) . . ?
C147 C146 C145 110.1(4) . . ?
C147 C146 S8 112.5(3) . . ?
C145 C146 S8 137.4(4) . . ?
C148 C147 C146 113.6(5) . . ?
C148 C147 S7 131.9(4) . . ?
C146 C147 S7 114.4(3) . . ?
C147 C148 C149 111.6(4) . . ?
C147 C148 C198 121.8(5) . . ?
C149 C148 C198 126.3(4) . . ?
C148 C149 C150 122.0(5) . . ?
C148 C149 S8 111.4(3) . . ?
C150 C149 S8 126.6(4) . . ?
C151 C150 C149 134.9(5) . . ?
C151 C150 H150 112.6 . . ?
C149 C150 H150 112.6 . . ?
C150 C151 C152 127.0(5) . . ?
C150 C151 C159 125.9(6) . . ?
C152 C151 C159 107.1(6) . . ?
O4 C152 C151 127.3(6) . . ?
O4 C152 C153 125.1(7) . . ?
C151 C152 C153 107.5(6) . . ?
C154 C153 C158 122.6(7) . . ?
C154 C153 C152 128.4(7) . . ?
C158 C153 C152 108.9(7) . . ?
C153 C154 C155 116.5(9) . . ?
C153 C154 H154 121.7 . . ?
C155 C154 H154 121.7 . . ?
F11 C155 C156 119.1(9) . . ?
F11 C155 C154 119.1(11) . . ?
C156 C155 C154 121.7(10) . . ?
F12 C156 C157 121.1(10) . . ?
F12 C156 C155 116.8(10) . . ?
C157 C156 C155 122.1(8) . . ?
C156 C157 C158 118.4(9) . . ?
C156 C157 H157 120.8 . . ?
C158 C157 H157 120.8 . . ?
C157 C158 C153 118.6(8) . . ?
C157 C158 C159 132.5(8) . . ?
C153 C158 C159 108.9(6) . . ?
C160 C159 C151 127.0(7) . . ?
C160 C159 C158 125.7(6) . . ?
C151 C159 C158 107.4(5) . . ?
C159 C160 C162 125.7(5) . . ?
C159 C160 C161 121.4(8) . . ?
C162 C160 C161 112.8(6) . . ?
N15 C161 C160 175.2(10) . . ?
N16 C162 C160 176.5(7) . . ?
N11 C163 C164 114.1(3) . . ?
N11 C163 H16A 108.7 . . ?
C164 C163 H16A 108.7 . . ?
N11 C163 H16B 108.7 . . ?
C164 C163 H16B 108.7 . . ?
H16A C163 H16B 107.6 . . ?
C165 C164 C163 116.1(4) . . ?
C165 C164 C169 116.0(10) . . ?
C163 C164 C169 111.5(9) . . ?
C163 C164 C265 104.3(15) . . ?
C163 C164 C269 105.2(6) . . ?
C265 C164 C269 106(2) . . ?
C165 C164 H164 103.7 . . ?
C163 C164 H164 103.7 . . ?
C169 C164 H164 103.7 . . ?
C163 C164 H16C 113.4 . . ?
C265 C164 H16C 113.4 . . ?
C269 C164 H16C 113.4 . . ?
C164 C165 C166 113.2(6) . . ?
C164 C165 H16D 108.9 . . ?
C166 C165 H16D 108.9 . . ?
C164 C165 H16E 108.9 . . ?
C166 C165 H16E 108.9 . . ?
H16D C165 H16E 107.7 . . ?
C167 C166 C165 112.7(8) . . ?
C167 C166 H16F 109.1 . . ?
C165 C166 H16F 109.1 . . ?
C167 C166 H16G 109.1 . . ?
C165 C166 H16G 109.1 . . ?
H16F C166 H16G 107.8 . . ?
C168 C167 C166 114.6(11) . . ?
C168 C167 H16H 108.6 . . ?
C166 C167 H16H 108.6 . . ?
C168 C167 H16I 108.6 . . ?
C166 C167 H16I 108.6 . . ?
H16H C167 H16I 107.6 . . ?
C167 C168 H16J 109.5 . . ?
C167 C168 H16K 109.5 . . ?
H16J C168 H16K 109.5 . . ?
C167 C168 H16L 109.5 . . ?
H16J C168 H16L 109.5 . . ?
H16K C168 H16L 109.5 . . ?
C170 C169 C164 119.5(13) . . ?
C170 C169 H16M 107.4 . . ?
C164 C169 H16M 107.4 . . ?
C170 C169 H16N 107.4 . . ?
C164 C169 H16N 107.4 . . ?
H16M C169 H16N 107.0 . . ?
C169 C170 C171 113.1(15) . . ?
C169 C170 H17A 109.0 . . ?
C171 C170 H17A 109.0 . . ?
C169 C170 H17B 109.0 . . ?
C171 C170 H17B 109.0 . . ?
H17A C170 H17B 107.8 . . ?
C170 C171 C172 115.9(13) . . ?
C170 C171 H17C 108.3 . . ?
C172 C171 H17C 108.3 . . ?
C170 C171 H17D 108.3 . . ?
C172 C171 H17D 108.3 . . ?
H17C C171 H17D 107.4 . . ?
C171 C172 C173 113.0(13) . . ?
C171 C172 H17E 109.0 . . ?
C173 C172 H17E 109.0 . . ?
C171 C172 H17F 109.0 . . ?
C173 C172 H17F 109.0 . . ?
H17E C172 H17F 107.8 . . ?
C174 C173 C172 121.7(19) . . ?
C174 C173 H17G 106.9 . . ?
C172 C173 H17G 106.9 . . ?
C174 C173 H17H 106.9 . . ?
C172 C173 H17H 106.9 . . ?
H17G C173 H17H 106.7 . . ?
C173 C174 H17I 109.5 . . ?
C173 C174 H17J 109.5 . . ?
H17I C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
H17I C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
N12 C175 C176 115.6(4) . . ?
N12 C175 H17L 108.4 . . ?
C176 C175 H17L 108.4 . . ?
N12 C175 H17M 108.4 . . ?
C176 C175 H17M 108.4 . . ?
H17L C175 H17M 107.5 . . ?
C175 C176 C277 108.5(16) . . ?
C175 C176 C181 114.5(12) . . ?
C175 C176 C281 109(3) . . ?
C277 C176 C281 115(3) . . ?
C175 C176 C177 109(3) . . ?
C181 C176 C177 114.8(19) . . ?
C175 C176 H176 105.9 . . ?
C181 C176 H176 105.9 . . ?
C177 C176 H176 105.9 . . ?
C175 C176 H17N 108.1 . . ?
C277 C176 H17N 108.1 . . ?
C281 C176 H17N 108.1 . . ?
C178 C177 C176 114(2) . . ?
C178 C177 H17O 108.7 . . ?
C176 C177 H17O 108.7 . . ?
C178 C177 H17P 108.7 . . ?
C176 C177 H17P 108.8 . . ?
H17O C177 H17P 107.6 . . ?
C177 C178 C179 109.0(18) . . ?
C177 C178 H17Q 109.9 . . ?
C179 C178 H17Q 109.9 . . ?
C177 C178 H17R 109.9 . . ?
C179 C178 H17R 109.9 . . ?
H17Q C178 H17R 108.3 . . ?
C180 C179 C178 112(2) . . ?
C180 C179 H17S 109.2 . . ?
C178 C179 H17S 109.2 . . ?
C180 C179 H17T 109.2 . . ?
C178 C179 H17T 109.2 . . ?
H17S C179 H17T 107.9 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C176 C181 C182 113.6(17) . . ?
C176 C181 H18D 108.8 . . ?
C182 C181 H18D 108.8 . . ?
C176 C181 H18E 108.8 . . ?
C182 C181 H18E 108.8 . . ?
H18D C181 H18E 107.7 . . ?
C181 C182 C183 112.5(18) . . ?
C181 C182 H18F 109.1 . . ?
C183 C182 H18F 109.1 . . ?
C181 C182 H18G 109.1 . . ?
C183 C182 H18G 109.1 . . ?
H18F C182 H18G 107.8 . . ?
C184 C183 C182 113.3(16) . . ?
C184 C183 H18H 108.9 . . ?
C182 C183 H18H 108.9 . . ?
C184 C183 H18I 108.9 . . ?
C182 C183 H18I 108.9 . . ?
H18H C183 H18I 107.7 . . ?
C183 C184 C185 111.8(18) . . ?
C183 C184 H18J 109.2 . . ?
C185 C184 H18J 109.2 . . ?
C183 C184 H18K 109.2 . . ?
C185 C184 H18K 109.2 . . ?
H18J C184 H18K 107.9 . . ?
C184 C185 C186 107.9(16) . . ?
C184 C185 H18L 110.1 . . ?
C186 C185 H18L 110.1 . . ?
C184 C185 H18M 110.1 . . ?
C186 C185 H18M 110.1 . . ?
H18L C185 H18M 108.4 . . ?
C185 C186 H18N 109.5 . . ?
C185 C186 H18O 109.5 . . ?
H18N C186 H18O 109.5 . . ?
C185 C186 H18P 109.5 . . ?
H18N C186 H18P 109.5 . . ?
H18O C186 H18P 109.5 . . ?
C129 C187 C288 118.6(17) . . ?
C129 C187 C188 107.4(12) . . ?
C129 C187 H18Q 110.2 . . ?
C188 C187 H18Q 110.2 . . ?
C129 C187 H18R 110.2 . . ?
C188 C187 H18R 110.2 . . ?
H18Q C187 H18R 108.5 . . ?
C129 C187 H18S 107.7 . . ?
C288 C187 H18S 107.7 . . ?
C129 C187 H18T 107.7 . . ?
C288 C187 H18T 107.7 . . ?
H18S C187 H18T 107.1 . . ?
C187 C188 C189 107.3(17) . . ?
C187 C188 H18U 110.3 . . ?
C189 C188 H18U 110.3 . . ?
C187 C188 H18V 110.3 . . ?
C189 C188 H18V 110.3 . . ?
H18U C188 H18V 108.5 . . ?
C190 C189 C188 110(2) . . ?
C190 C189 H18W 109.8 . . ?
C188 C189 H18W 109.8 . . ?
C190 C189 H18X 109.8 . . ?
C188 C189 H18X 109.8 . . ?
H18W C189 H18X 108.2 . . ?
C191 C190 C189 114(3) . . ?
C191 C190 H19A 108.6 . . ?
C189 C190 H19A 108.6 . . ?
C191 C190 H19B 108.6 . . ?
C189 C190 H19B 108.6 . . ?
H19A C190 H19B 107.6 . . ?
C192 C191 C190 120(2) . . ?
C192 C191 H19C 107.2 . . ?
C190 C191 H19C 107.2 . . ?
C192 C191 H19D 107.2 . . ?
C190 C191 H19D 107.2 . . ?
H19C C191 H19D 106.9 . . ?
C191 C192 C193 117(2) . . ?
C191 C192 H19E 108.2 . . ?
C193 C192 H19E 108.2 . . ?
C191 C192 H19F 108.2 . . ?
C193 C192 H19F 108.2 . . ?
H19E C192 H19F 107.3 . . ?
C194 C193 C192 110(2) . . ?
C194 C193 H19G 109.6 . . ?
C192 C193 H19G 109.6 . . ?
C194 C193 H19H 109.6 . . ?
C192 C193 H19H 109.6 . . ?
H19G C193 H19H 108.1 . . ?
C193 C194 C195 111(2) . . ?
C193 C194 H19I 109.5 . . ?
C195 C194 H19I 109.5 . . ?
C193 C194 H19J 109.5 . . ?
C195 C194 H19J 109.5 . . ?
H19I C194 H19J 108.0 . . ?
C196 C195 C194 124(3) . . ?
C196 C195 H19K 106.4 . . ?
C194 C195 H19K 106.4 . . ?
C196 C195 H19L 106.4 . . ?
C194 C195 H19L 106.4 . . ?
H19K C195 H19L 106.5 . . ?
C195 C196 C197 119(3) . . ?
C195 C196 H19M 107.7 . . ?
C197 C196 H19M 107.7 . . ?
C195 C196 H19N 107.7 . . ?
C197 C196 H19N 107.7 . . ?
H19M C196 H19N 107.1 . . ?
C196 C197 H19O 109.5 . . ?
C196 C197 H19P 109.5 . . ?
H19O C197 H19P 109.5 . . ?
C196 C197 H19Q 109.5 . . ?
H19O C197 H19Q 109.5 . . ?
H19P C197 H19Q 109.5 . . ?
C148 C198 C199 109.9(4) . . ?
C148 C198 H19R 109.7 . . ?
C199 C198 H19R 109.7 . . ?
C148 C198 H19S 109.7 . . ?
C199 C198 H19S 109.7 . . ?
H19R C198 H19S 108.2 . . ?
C300 C199 C198 115.4(6) . . ?
C300 C199 H19T 108.4 . . ?
C198 C199 H19T 108.4 . . ?
C300 C199 H19U 108.4 . . ?
C198 C199 H19U 108.4 . . ?
H19T C199 H19U 107.5 . . ?
C266 C265 C164 109(2) . . ?
C266 C265 H26A 110.0 . . ?
C164 C265 H26A 110.0 . . ?
C266 C265 H26B 110.0 . . ?
C164 C265 H26B 110.0 . . ?
H26A C265 H26B 108.4 . . ?
C267 C266 C265 116(2) . . ?
C267 C266 H26C 108.4 . . ?
C265 C266 H26C 108.4 . . ?
C267 C266 H26D 108.4 . . ?
C265 C266 H26D 108.4 . . ?
H26C C266 H26D 107.4 . . ?
C266 C267 C268 108(2) . . ?
C266 C267 H26E 110.1 . . ?
C268 C267 H26E 110.1 . . ?
C266 C267 H26F 110.1 . . ?
C268 C267 H26F 110.1 . . ?
H26E C267 H26F 108.4 . . ?
C267 C268 H26G 109.5 . . ?
C267 C268 H26H 109.5 . . ?
H26G C268 H26H 109.5 . . ?
C267 C268 H26I 109.5 . . ?
H26G C268 H26I 109.5 . . ?
H26H C268 H26I 109.5 . . ?
C270 C269 C164 113.4(10) . . ?
C270 C269 H26J 108.9 . . ?
C164 C269 H26J 108.9 . . ?
C270 C269 H26K 108.9 . . ?
C164 C269 H26K 108.9 . . ?
H26J C269 H26K 107.7 . . ?
C269 C270 C271 112.7(13) . . ?
C269 C270 H27A 109.1 . . ?
C271 C270 H27A 109.1 . . ?
C269 C270 H27B 109.1 . . ?
C271 C270 H27B 109.1 . . ?
H27A C270 H27B 107.8 . . ?
C270 C271 C272 117.7(18) . . ?
C270 C271 H27C 107.9 . . ?
C272 C271 H27C 107.9 . . ?
C270 C271 H27D 107.9 . . ?
C272 C271 H27D 107.9 . . ?
H27C C271 H27D 107.2 . . ?
C271 C272 C273 106.6(19) . . ?
C271 C272 H27E 110.4 . . ?
C273 C272 H27E 110.4 . . ?
C271 C272 H27F 110.4 . . ?
C273 C272 H27F 110.4 . . ?
H27E C272 H27F 108.6 . . ?
C274 C273 C272 100(2) . . ?
C274 C273 H27G 111.9 . . ?
C272 C273 H27G 111.9 . . ?
C274 C273 H27H 111.9 . . ?
C272 C273 H27H 111.9 . . ?
H27G C273 H27H 109.6 . . ?
C273 C274 H27I 109.5 . . ?
C273 C274 H27J 109.5 . . ?
H27I C274 H27J 109.5 . . ?
C273 C274 H27K 109.5 . . ?
H27I C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C176 C277 C278 113(2) . . ?
C176 C277 H27L 108.9 . . ?
C278 C277 H27L 108.9 . . ?
C176 C277 H27M 108.9 . . ?
C278 C277 H27M 108.9 . . ?
H27L C277 H27M 107.7 . . ?
C277 C278 C279 112(2) . . ?
C277 C278 H27N 109.1 . . ?
C279 C278 H27N 109.1 . . ?
C277 C278 H27O 109.1 . . ?
C279 C278 H27O 109.1 . . ?
H27N C278 H27O 107.9 . . ?
C280 C279 C278 109(2) . . ?
C280 C279 H27P 109.9 . . ?
C278 C279 H27P 109.9 . . ?
C280 C279 H27Q 109.9 . . ?
C278 C279 H27Q 109.9 . . ?
H27P C279 H27Q 108.3 . . ?
C279 C280 H28A 109.5 . . ?
C279 C280 H28B 109.5 . . ?
H28A C280 H28B 109.5 . . ?
C279 C280 H28C 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
C282 C281 C176 117(3) . . ?
C282 C281 H28D 108.1 . . ?
C176 C281 H28D 108.1 . . ?
C282 C281 H28E 108.1 . . ?
C176 C281 H28E 108.1 . . ?
H28D C281 H28E 107.3 . . ?
C281 C282 C283 115(3) . . ?
C281 C282 H28F 108.6 . . ?
C283 C282 H28F 108.6 . . ?
C281 C282 H28G 108.6 . . ?
C283 C282 H28G 108.6 . . ?
H28F C282 H28G 107.6 . . ?
C284 C283 C282 118(3) . . ?
C284 C283 H28H 107.8 . . ?
C282 C283 H28H 107.8 . . ?
C284 C283 H28I 107.8 . . ?
C282 C283 H28I 107.8 . . ?
H28H C283 H28I 107.2 . . ?
C283 C284 C285 114(3) . . ?
C283 C284 H28J 108.8 . . ?
C285 C284 H28J 108.8 . . ?
C283 C284 H28K 108.8 . . ?
C285 C284 H28K 108.8 . . ?
H28J C284 H28K 107.7 . . ?
C286 C285 C284 110(2) . . ?
C286 C285 H28L 109.7 . . ?
C284 C285 H28L 109.7 . . ?
C286 C285 H28M 109.7 . . ?
C284 C285 H28M 109.8 . . ?
H28L C285 H28M 108.2 . . ?
C285 C286 H28N 109.5 . . ?
C285 C286 H28O 109.5 . . ?
H28N C286 H28O 109.5 . . ?
C285 C286 H28P 109.5 . . ?
H28N C286 H28P 109.5 . . ?
H28O C286 H28P 109.5 . . ?
C289 C288 C187 118(2) . . ?
C289 C288 H28Q 107.9 . . ?
C187 C288 H28Q 107.9 . . ?
C289 C288 H28R 107.8 . . ?
C187 C288 H28R 107.8 . . ?
H28Q C288 H28R 107.2 . . ?
C288 C289 C290 113(2) . . ?
C288 C289 H28S 109.0 . . ?
C290 C289 H28S 109.0 . . ?
C288 C289 H28T 109.0 . . ?
C290 C289 H28T 109.0 . . ?
H28S C289 H28T 107.8 . . ?
C291 C290 C289 110(2) . . ?
C291 C290 H29A 109.7 . . ?
C289 C290 H29A 109.7 . . ?
C291 C290 H29B 109.7 . . ?
C289 C290 H29B 109.7 . . ?
H29A C290 H29B 108.2 . . ?
C290 C291 C292 112(3) . . ?
C290 C291 H29C 109.1 . . ?
C292 C291 H29C 109.1 . . ?
C290 C291 H29D 109.1 . . ?
C292 C291 H29D 109.1 . . ?
H29C C291 H29D 107.9 . . ?
C293 C292 C291 120(3) . . ?
C293 C292 H29E 107.3 . . ?
C291 C292 H29E 107.3 . . ?
C293 C292 H29F 107.3 . . ?
C291 C292 H29F 107.3 . . ?
H29E C292 H29F 106.9 . . ?
C294 C293 C292 115(2) . . ?
C294 C293 H29G 108.6 . . ?
C292 C293 H29G 108.6 . . ?
C294 C293 H29H 108.6 . . ?
C292 C293 H29H 108.6 . . ?
H29G C293 H29H 107.5 . . ?
C293 C294 C295 114(2) . . ?
C293 C294 H29I 108.7 . . ?
C295 C294 H29I 108.7 . . ?
C293 C294 H29J 108.7 . . ?
C295 C294 H29J 108.7 . . ?
H29I C294 H29J 107.6 . . ?
C296 C295 C294 119(3) . . ?
C296 C295 H29K 107.7 . . ?
C294 C295 H29K 107.7 . . ?
C296 C295 H29L 107.7 . . ?
C294 C295 H29L 107.7 . . ?
H29K C295 H29L 107.1 . . ?
C295 C296 C297 115(2) . . ?
C295 C296 H29M 108.6 . . ?
C297 C296 H29M 108.6 . . ?
C295 C296 H29N 108.6 . . ?
C297 C296 H29N 108.6 . . ?
H29M C296 H29N 107.5 . . ?
C296 C297 H29O 109.5 . . ?
C296 C297 H29P 109.5 . . ?
H29O C297 H29P 109.5 . . ?
C296 C297 H29Q 109.5 . . ?
H29O C297 H29Q 109.5 . . ?
H29P C297 H29Q 109.5 . . ?
C199 C300 C301 112.1(6) . . ?
C199 C300 H30A 109.2 . . ?
C301 C300 H30A 109.2 . . ?
C199 C300 H30B 109.2 . . ?
C301 C300 H30B 109.2 . . ?
H30A C300 H30B 107.9 . . ?
C300 C301 C302 115.3(8) . . ?
C300 C301 H30C 108.4 . . ?
C302 C301 H30C 108.4 . . ?
C300 C301 H30D 108.4 . . ?
C302 C301 H30D 108.4 . . ?
H30C C301 H30D 107.5 . . ?
C303 C302 C301 114.0(9) . . ?
C303 C302 H30E 108.8 . . ?
C301 C302 H30E 108.8 . . ?
C303 C302 H30F 108.8 . . ?
C301 C302 H30F 108.8 . . ?
H30E C302 H30F 107.6 . . ?
C304 C303 C302 117.4(12) . . ?
C304 C303 H30G 107.9 . . ?
C302 C303 H30G 107.9 . . ?
C304 C303 H30H 107.9 . . ?
C302 C303 H30H 107.9 . . ?
H30G C303 H30H 107.2 . . ?
C303 C304 C305 118.6(15) . . ?
C303 C304 H30I 107.7 . . ?
C305 C304 H30I 107.7 . . ?
C303 C304 H30J 107.7 . . ?
C305 C304 H30J 107.7 . . ?
H30I C304 H30J 107.1 . . ?
C306 C305 C304 123.9(16) . . ?
C306 C305 H30K 106.4 . . ?
C304 C305 H30K 106.4 . . ?
C306 C305 H30L 106.4 . . ?
C304 C305 H30L 106.4 . . ?
H30K C305 H30L 106.4 . . ?
C307 C306 C305 112.7(16) . . ?
C307 C306 H30M 109.0 . . ?
C305 C306 H30M 109.0 . . ?
C307 C306 H30N 109.0 . . ?
C305 C306 H30N 109.0 . . ?
H30M C306 H30N 107.8 . . ?
C308 C307 C306 113.1(18) . . ?
C308 C307 H30O 109.0 . . ?
C306 C307 H30O 109.0 . . ?
C308 C307 H30P 109.0 . . ?
C306 C307 H30P 109.0 . . ?
H30O C307 H30P 107.8 . . ?
C307 C308 H30Q 109.5 . . ?
C307 C308 H30R 109.5 . . ?
H30Q C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30Q C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
Cl12 C405 Cl11 109.5(11) . . ?
Cl12 C405 Cl10 116.0(12) . . ?
Cl11 C405 Cl10 119.8(12) . . ?
Cl12 C405 H405 103.0 . . ?
Cl11 C405 H405 103.0 . . ?
Cl10 C405 H405 103.0 . . ?
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
Cl1 C401 1.700(12) . ?
Cl2 C401 1.673(9) . ?
Cl3 C401 1.755(10) . ?
C401 H401 1.0000 . ?
Cl4 C402 1.707(19) . ?
Cl5 C402 1.687(19) . ?
Cl6 C402 1.711(19) . ?
C402 H402 1.0000 . ?
Cl7A C403 1.73(2) . ?
Cl7B C404 1.706(17) . ?
Cl8A C403 1.77(2) . ?
Cl8B C404 1.723(18) . ?
Cl8B Cl9B 2.401(18) . ?
Cl9A C403 1.73(2) . ?
Cl9B C404 1.731(19) . ?
S1 C21 1.731(4) . ?
S1 C24 1.757(4) . ?
S2 C23 1.722(4) . ?
S2 C26 1.772(4) . ?
S3 C40 1.742(4) . ?
S3 C43 1.751(5) . ?
S4 C42 1.715(5) . ?
S4 C45 1.775(5) . ?
F1 C2 1.364(6) . ?
F2 C10 1.348(8) . ?
F3 C32 1.344(6) . ?
F4 C33 1.349(5) . ?
F5 C51 1.351(9) . ?
F6 C52 1.357(8) . ?
O1 C29 1.223(5) . ?
O2 C48 1.234(7) . ?
N1 C7 1.340(5) . ?
N1 C16 1.348(5) . ?
N2 C8 1.336(6) . ?
N2 C15 1.359(5) . ?
N3 C22 1.390(5) . ?
N3 C18 1.403(5) . ?
N3 C59 1.477(5) . ?
N4 C41 1.386(5) . ?
N4 C19 1.396(5) . ?
N4 C71 1.470(6) . ?
N5 C38 1.149(6) . ?
N6 C39 1.139(6) . ?
N7 C57 1.124(7) . ?
N8 C58 1.123(8) . ?
C1 C2 1.375(7) . ?
C1 C6 1.391(7) . ?
C1 C7 1.489(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.366(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.422(7) . ?
C8 C9 1.495(7) . ?
C9 C10 1.356(9) . ?
C9 C14 1.432(9) . ?
C10 C11 1.376(9) . ?
C11 C12 1.357(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.407(6) . ?
C15 C20 1.416(6) . ?
C16 C17 1.430(6) . ?
C17 C18 1.416(6) . ?
C17 C21 1.417(6) . ?
C18 C19 1.431(6) . ?
C19 C20 1.431(6) . ?
C20 C40 1.410(6) . ?
C21 C22 1.384(6) . ?
C22 C23 1.409(5) . ?
C23 C24 1.396(6) . ?
C24 C25 1.403(5) . ?
C25 C26 1.412(6) . ?
C25 C83 1.502(6) . ?
C26 C27 1.413(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C36 1.468(5) . ?
C28 C29 1.469(6) . ?
C29 C30 1.480(6) . ?
C30 C31 1.386(6) . ?
C30 C35 1.396(6) . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(8) . ?
C33 C34 1.374(7) . ?
C34 C35 1.405(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.490(6) . ?
C36 C37 1.368(6) . ?
C37 C39 1.429(7) . ?
C37 C38 1.445(6) . ?
C40 C41 1.376(6) . ?
C41 C42 1.409(6) . ?
C42 C43 1.400(6) . ?
C43 C44 1.399(6) . ?
C44 C45 1.404(7) . ?
C44 C94A 1.51(3) . ?
C44 C94B 1.52(4) . ?
C45 C46 1.419(6) . ?
C46 C47 1.359(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.464(8) . ?
C47 C55 1.474(7) . ?
C48 C49 1.479(8) . ?
C49 C54 1.387(8) . ?
C49 C50 1.398(10) . ?
C50 C51 1.392(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(11) . ?
C52 C53 1.363(11) . ?
C53 C54 1.406(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.467(9) . ?
C55 C56 1.391(8) . ?
C56 C58 1.409(9) . ?
C56 C57 1.458(8) . ?
C59 C60 1.518(6) . ?
C59 H59A 0.961(18) . ?
C59 H59B 0.969(18) . ?
C60 C65A 1.514(13) . ?
C60 C61A 1.534(9) . ?
C60 C61B 1.558(13) . ?
C60 C65B 1.562(9) . ?
C60 H60 1.0000 . ?
C60 H60A 1.0000 . ?
C61A C62A 1.531(11) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61B C62B 1.514(16) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62A C63A 1.515(14) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62B C63B 1.532(16) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63A C64A 1.490(15) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C63B C64B 1.520(17) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65A C66A 1.516(16) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C65B C66B 1.510(11) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66A C67A 1.535(16) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C66B C67B 1.543(14) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67A C68A 1.508(17) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67B C68B 1.493(16) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68A C69A 1.534(18) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C68B C69B 1.549(15) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69A C70A 1.485(15) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69B C70B 1.457(17) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71 C72 1.543(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73A 1.513(16) . ?
C72 C77B 1.521(14) . ?
C72 C73B 1.524(14) . ?
C72 C77A 1.532(17) . ?
C72 H72 1.0000 . ?
C72 H72A 1.0000 . ?
C73A C74A 1.515(18) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73B C74B 1.561(15) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74A C75A 1.482(17) . ?
C74A H74A 0.9900 . ?
C74A H74B 0.9900 . ?
C74B C75B 1.545(15) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75A C76A 1.624(18) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75B C76B 1.541(16) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77A C78A 1.535(16) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77B C78B 1.546(16) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78A C79A 1.551(18) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C78B C79B 1.496(15) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79A C80A 1.532(17) . ?
C79A H79A 0.9900 . ?
C79A H79B 0.9900 . ?
C79B C80B 1.640(16) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80A C81A 1.492(19) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C80B C81B 1.531(18) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81A C82A 1.564(18) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81B C82B 1.553(17) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83 C84B 1.53(2) . ?
C83 C84A 1.533(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C84A C85A 1.521(13) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B C85B 1.52(2) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85A C86A 1.590(12) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85B C86B 1.541(19) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86A C87A 1.542(11) . ?
C86A H86A 0.9900 . ?
C86A H86B 0.9900 . ?
C86B C87B 1.529(18) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C87A C88A 1.506(13) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87B C88B 1.505(19) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C88A C89A 1.568(13) . ?
C88A H88A 0.9900 . ?
C88A H88B 0.9900 . ?
C88B C89B 1.554(19) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C89A C90A 1.555(13) . ?
C89A H89A 0.9900 . ?
C89A H89B 0.9900 . ?
C89B C90B 1.492(19) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90A C91A 1.561(13) . ?
C90A H90A 0.9900 . ?
C90A H90B 0.9900 . ?
C90B C91B 1.529(18) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91A C92A 1.551(13) . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?
C91B C92B 1.532(19) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92A C93A 1.541(16) . ?
C92A H92A 0.9900 . ?
C92A H92B 0.9900 . ?
C92B C93B 1.523(19) . ?
C92B H92C 0.9900 . ?
C92B H92D 0.9900 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94A C95A 1.549(14) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94B C95B 1.540(17) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95A C96A 1.518(16) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95B C96B 1.549(17) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96A C97A 1.592(16) . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
C96B C97B 1.476(17) . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
C97A C98A 1.369(16) . ?
C97A H97A 0.9900 . ?
C97A H97B 0.9900 . ?
C97B C98B 1.527(17) . ?
C97B H97C 0.9900 . ?
C97B H97D 0.9900 . ?
C98A C99A 1.484(16) . ?
C98A H98A 0.9900 . ?
C98A H98B 0.9900 . ?
C98B C99B 1.473(18) . ?
C98B H98C 0.9900 . ?
C98B H98D 0.9900 . ?
C99A C100 1.529(17) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
C99B C200 1.308(18) . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?
C100 C101 1.495(17) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.526(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.580(17) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.538(16) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C200 C201 1.585(18) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C202 1.518(18) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 C203 1.577(18) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 C204 1.629(18) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C403 H403 1.0000 . ?
C404 H404 1.0000 . ?
Cl10 C405 1.754(17) . ?
Cl11 C405 1.726(16) . ?
Cl12 C405 1.722(15) . ?
S5 C125 1.726(4) . ?
S5 C128 1.759(4) . ?
S6 C127 1.717(4) . ?
S6 C130 1.768(4) . ?
S7 C144 1.739(4) . ?
S7 C147 1.753(5) . ?
S8 C146 1.711(5) . ?
S8 C149 1.770(5) . ?
F7 C110 1.357(6) . ?
F8A C116 1.344(8) . ?
F8B C112 1.332(15) . ?
F9 C136 1.350(5) . ?
F10 C137 1.344(5) . ?
F11 C155 1.357(11) . ?
F12 C156 1.343(9) . ?
O3 C133 1.224(5) . ?
O4 C152 1.222(7) . ?
N9 C117 1.344(5) . ?
N9 C120 1.348(6) . ?
N10 C118 1.328(6) . ?
N10 C119 1.360(5) . ?
N11 C126 1.390(5) . ?
N11 C122 1.405(5) . ?
N11 C163 1.473(5) . ?
N12 C145 1.384(5) . ?
N12 C123 1.393(5) . ?
N12 C175 1.470(5) . ?
N13 C142 1.143(6) . ?
N14 C143 1.138(6) . ?
N15 C161 1.129(7) . ?
N16 C162 1.131(9) . ?
C105 C106 1.393(7) . ?
C105 C110 1.397(7) . ?
C105 C117 1.478(7) . ?
C106 C107 1.380(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.387(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.355(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.367(7) . ?
C109 H109 0.9500 . ?
C111 C116 1.385(8) . ?
C111 C112 1.399(8) . ?
C111 C118 1.490(6) . ?
C112 C113 1.407(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.366(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.398(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 C118 1.432(7) . ?
C119 C120 1.400(6) . ?
C119 C124 1.421(6) . ?
C120 C121 1.430(6) . ?
C121 C125 1.414(6) . ?
C121 C122 1.424(6) . ?
C122 C123 1.442(6) . ?
C123 C124 1.429(6) . ?
C124 C144 1.402(6) . ?
C125 C126 1.390(6) . ?
C126 C127 1.419(5) . ?
C127 C128 1.394(6) . ?
C128 C129 1.399(6) . ?
C129 C130 1.417(6) . ?
C129 C187 1.500(6) . ?
C130 C131 1.414(5) . ?
C131 C132 1.373(6) . ?
C131 H131 0.9500 . ?
C132 C133 1.472(6) . ?
C132 C140 1.477(5) . ?
C133 C134 1.472(6) . ?
C134 C135 1.384(6) . ?
C134 C139 1.397(6) . ?
C135 C136 1.381(7) . ?
C135 H135 0.9500 . ?
C136 C137 1.385(7) . ?
C137 C138 1.373(7) . ?
C138 C139 1.402(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.480(6) . ?
C140 C141 1.374(6) . ?
C141 C143 1.438(7) . ?
C141 C142 1.439(6) . ?
C144 C145 1.385(6) . ?
C145 C146 1.419(6) . ?
C146 C147 1.402(6) . ?
C147 C148 1.398(6) . ?
C148 C149 1.409(7) . ?
C148 C198 1.521(7) . ?
C149 C150 1.419(7) . ?
C150 C151 1.353(8) . ?
C150 H150 0.9500 . ?
C151 C152 1.464(9) . ?
C151 C159 1.466(7) . ?
C152 C153 1.479(9) . ?
C153 C154 1.358(11) . ?
C153 C158 1.398(9) . ?
C154 C155 1.379(11) . ?
C154 H154 0.9500 . ?
C155 C156 1.360(13) . ?
C156 C157 1.343(12) . ?
C157 C158 1.394(9) . ?
C157 H157 0.9500 . ?
C158 C159 1.480(9) . ?
C159 C160 1.393(9) . ?
C160 C162 1.438(10) . ?
C160 C161 1.450(8) . ?
C163 C164 1.526(6) . ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
C164 C165 1.505(8) . ?
C164 C169 1.536(12) . ?
C164 C265 1.545(17) . ?
C164 C269 1.619(12) . ?
C164 H164 1.0000 . ?
C164 H16C 1.0000 . ?
C165 C166 1.537(9) . ?
C165 H16D 0.9900 . ?
C165 H16E 0.9900 . ?
C166 C167 1.521(13) . ?
C166 H16F 0.9900 . ?
C166 H16G 0.9900 . ?
C167 C168 1.493(13) . ?
C167 H16H 0.9900 . ?
C167 H16I 0.9900 . ?
C168 H16J 0.9800 . ?
C168 H16K 0.9800 . ?
C168 H16L 0.9800 . ?
C169 C170 1.500(12) . ?
C169 H16M 0.9900 . ?
C169 H16N 0.9900 . ?
C170 C171 1.507(13) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C172 1.507(14) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C172 C173 1.532(16) . ?
C172 H17E 0.9900 . ?
C172 H17F 0.9900 . ?
C173 C174 1.485(15) . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C174 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C175 C176 1.521(7) . ?
C175 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C176 C277 1.521(17) . ?
C176 C181 1.526(14) . ?
C176 C281 1.540(17) . ?
C176 C177 1.543(15) . ?
C176 H176 1.0000 . ?
C176 H17N 1.0000 . ?
C177 C178 1.521(18) . ?
C177 H17O 0.9900 . ?
C177 H17P 0.9900 . ?
C178 C179 1.573(16) . ?
C178 H17Q 0.9900 . ?
C178 H17R 0.9900 . ?
C179 C180 1.50(2) . ?
C179 H17S 0.9900 . ?
C179 H17T 0.9900 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 C182 1.540(15) . ?
C181 H18D 0.9900 . ?
C181 H18E 0.9900 . ?
C182 C183 1.546(15) . ?
C182 H18F 0.9900 . ?
C182 H18G 0.9900 . ?
C183 C184 1.536(16) . ?
C183 H18H 0.9900 . ?
C183 H18I 0.9900 . ?
C184 C185 1.558(18) . ?
C184 H18J 0.9900 . ?
C184 H18K 0.9900 . ?
C185 C186 1.598(16) . ?
C185 H18L 0.9900 . ?
C185 H18M 0.9900 . ?
C186 H18N 0.9800 . ?
C186 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C187 C288 1.542(17) . ?
C187 C188 1.549(15) . ?
C187 H18Q 0.9900 . ?
C187 H18R 0.9900 . ?
C187 H18S 0.9900 . ?
C187 H18T 0.9900 . ?
C188 C189 1.562(19) . ?
C188 H18U 0.9900 . ?
C188 H18V 0.9900 . ?
C189 C190 1.537(19) . ?
C189 H18W 0.9900 . ?
C189 H18X 0.9900 . ?
C190 C191 1.507(19) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C191 C192 1.502(17) . ?
C191 H19C 0.9900 . ?
C191 H19D 0.9900 . ?
C192 C193 1.543(19) . ?
C192 H19E 0.9900 . ?
C192 H19F 0.9900 . ?
C193 C194 1.497(18) . ?
C193 H19G 0.9900 . ?
C193 H19H 0.9900 . ?
C194 C195 1.547(19) . ?
C194 H19I 0.9900 . ?
C194 H19J 0.9900 . ?
C195 C196 1.485(18) . ?
C195 H19K 0.9900 . ?
C195 H19L 0.9900 . ?
C196 C197 1.52(2) . ?
C196 H19M 0.9900 . ?
C196 H19N 0.9900 . ?
C197 H19O 0.9800 . ?
C197 H19P 0.9800 . ?
C197 H19Q 0.9800 . ?
C198 C199 1.545(8) . ?
C198 H19R 0.9900 . ?
C198 H19S 0.9900 . ?
C199 C300 1.487(8) . ?
C199 H19T 0.9900 . ?
C199 H19U 0.9900 . ?
C265 C266 1.506(18) . ?
C265 H26A 0.9900 . ?
C265 H26B 0.9900 . ?
C266 C267 1.505(18) . ?
C266 H26C 0.9900 . ?
C266 H26D 0.9900 . ?
C267 C268 1.520(19) . ?
C267 H26E 0.9900 . ?
C267 H26F 0.9900 . ?
C268 H26G 0.9800 . ?
C268 H26H 0.9800 . ?
C268 H26I 0.9800 . ?
C269 C270 1.499(14) . ?
C269 H26J 0.9900 . ?
C269 H26K 0.9900 . ?
C270 C271 1.511(17) . ?
C270 H27A 0.9900 . ?
C270 H27B 0.9900 . ?
C271 C272 1.512(18) . ?
C271 H27C 0.9900 . ?
C271 H27D 0.9900 . ?
C272 C273 1.565(18) . ?
C272 H27E 0.9900 . ?
C272 H27F 0.9900 . ?
C273 C274 1.55(2) . ?
C273 H27G 0.9900 . ?
C273 H27H 0.9900 . ?
C274 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C277 C278 1.524(17) . ?
C277 H27L 0.9900 . ?
C277 H27M 0.9900 . ?
C278 C279 1.544(18) . ?
C278 H27N 0.9900 . ?
C278 H27O 0.9900 . ?
C279 C280 1.522(18) . ?
C279 H27P 0.9900 . ?
C279 H27Q 0.9900 . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 C282 1.512(19) . ?
C281 H28D 0.9900 . ?
C281 H28E 0.9900 . ?
C282 C283 1.548(18) . ?
C282 H28F 0.9900 . ?
C282 H28G 0.9900 . ?
C283 C284 1.49(2) . ?
C283 H28H 0.9900 . ?
C283 H28I 0.9900 . ?
C284 C285 1.54(2) . ?
C284 H28J 0.9900 . ?
C284 H28K 0.9900 . ?
C285 C286 1.533(17) . ?
C285 H28L 0.9900 . ?
C285 H28M 0.9900 . ?
C286 H28N 0.9800 . ?
C286 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C288 C289 1.50(2) . ?
C288 H28Q 0.9900 . ?
C288 H28R 0.9900 . ?
C289 C290 1.546(18) . ?
C289 H28S 0.9900 . ?
C289 H28T 0.9900 . ?
C290 C291 1.53(2) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C291 C292 1.539(19) . ?
C291 H29C 0.9900 . ?
C291 H29D 0.9900 . ?
C292 C293 1.528(19) . ?
C292 H29E 0.9900 . ?
C292 H29F 0.9900 . ?
C293 C294 1.522(19) . ?
C293 H29G 0.9900 . ?
C293 H29H 0.9900 . ?
C294 C295 1.527(19) . ?
C294 H29I 0.9900 . ?
C294 H29J 0.9900 . ?
C295 C296 1.521(19) . ?
C295 H29K 0.9900 . ?
C295 H29L 0.9900 . ?
C296 C297 1.534(19) . ?
C296 H29M 0.9900 . ?
C296 H29N 0.9900 . ?
C297 H29O 0.9800 . ?
C297 H29P 0.9800 . ?
C297 H29Q 0.9800 . ?
C300 C301 1.564(10) . ?
C300 H30A 0.9900 . ?
C300 H30B 0.9900 . ?
C301 C302 1.567(11) . ?
C301 H30C 0.9900 . ?
C301 H30D 0.9900 . ?
C302 C303 1.517(11) . ?
C302 H30E 0.9900 . ?
C302 H30F 0.9900 . ?
C303 C304 1.510(14) . ?
C303 H30G 0.9900 . ?
C303 H30H 0.9900 . ?
C304 C305 1.524(14) . ?
C304 H30I 0.9900 . ?
C304 H30J 0.9900 . ?
C305 C306 1.515(15) . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C306 C307 1.505(15) . ?
C306 H30M 0.9900 . ?
C306 H30N 0.9900 . ?
C307 C308 1.48(2) . ?
C307 H30O 0.9900 . ?
C307 H30P 0.9900 . ?
C308 H30Q 0.9800 . ?
C308 H30R 0.9800 . ?
C308 H30S 0.9800 . ?
C405 H405 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 -175.8(5) . . . . ?
C7 C1 C2 F1 0.9(7) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C7 C1 C2 C3 177.5(5) . . . . ?
F1 C2 C3 C4 176.5(5) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 C1 0.0(9) . . . . ?
C2 C1 C6 C5 -0.7(8) . . . . ?
C7 C1 C6 C5 -177.5(5) . . . . ?
C16 N1 C7 C8 -5.1(7) . . . . ?
C16 N1 C7 C1 173.9(4) . . . . ?
C2 C1 C7 N1 -128.5(5) . . . . ?
C6 C1 C7 N1 48.0(7) . . . . ?
C2 C1 C7 C8 50.4(8) . . . . ?
C6 C1 C7 C8 -133.1(5) . . . . ?
C15 N2 C8 C7 -3.9(7) . . . . ?
C15 N2 C8 C9 176.5(5) . . . . ?
N1 C7 C8 N2 8.8(8) . . . . ?
C1 C7 C8 N2 -170.0(5) . . . . ?
N1 C7 C8 C9 -171.6(5) . . . . ?
C1 C7 C8 C9 9.6(9) . . . . ?
N2 C8 C9 C10 -136.2(6) . . . . ?
C7 C8 C9 C10 44.2(9) . . . . ?
N2 C8 C9 C14 42.0(8) . . . . ?
C7 C8 C9 C14 -137.6(6) . . . . ?
C14 C9 C10 F2 -174.0(6) . . . . ?
C8 C9 C10 F2 4.1(11) . . . . ?
C14 C9 C10 C11 2.0(12) . . . . ?
C8 C9 C10 C11 -179.9(7) . . . . ?
F2 C10 C11 C12 175.2(8) . . . . ?
C9 C10 C11 C12 -1.0(14) . . . . ?
C10 C11 C12 C13 0.2(16) . . . . ?
C11 C12 C13 C14 -0.4(17) . . . . ?
C12 C13 C14 C9 1.3(14) . . . . ?
C10 C9 C14 C13 -1.9(11) . . . . ?
C8 C9 C14 C13 179.8(7) . . . . ?
C8 N2 C15 C16 -4.0(7) . . . . ?
C8 N2 C15 C20 177.2(5) . . . . ?
C7 N1 C16 C15 -2.8(7) . . . . ?
C7 N1 C16 C17 178.3(4) . . . . ?
N2 C15 C16 N1 7.7(7) . . . . ?
C20 C15 C16 N1 -173.5(4) . . . . ?
N2 C15 C16 C17 -173.4(4) . . . . ?
C20 C15 C16 C17 5.4(7) . . . . ?
N1 C16 C17 C18 174.8(4) . . . . ?
C15 C16 C17 C18 -4.2(7) . . . . ?
N1 C16 C17 C21 -6.1(7) . . . . ?
C15 C16 C17 C21 174.9(4) . . . . ?
C22 N3 C18 C17 -0.8(5) . . . . ?
C59 N3 C18 C17 -153.7(4) . . . . ?
C22 N3 C18 C19 -178.9(5) . . . . ?
C59 N3 C18 C19 28.2(7) . . . . ?
C21 C17 C18 N3 1.2(5) . . . . ?
C16 C17 C18 N3 -179.6(4) . . . . ?
C21 C17 C18 C19 179.6(4) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C41 N4 C19 C18 -176.6(5) . . . . ?
C71 N4 C19 C18 16.4(8) . . . . ?
C41 N4 C19 C20 0.3(5) . . . . ?
C71 N4 C19 C20 -166.7(5) . . . . ?
N3 C18 C19 N4 -0.5(9) . . . . ?
C17 C18 C19 N4 -178.5(5) . . . . ?
N3 C18 C19 C20 -177.2(4) . . . . ?
C17 C18 C19 C20 4.8(6) . . . . ?
N2 C15 C20 C40 -3.5(8) . . . . ?
C16 C15 C20 C40 177.7(5) . . . . ?
N2 C15 C20 C19 177.1(4) . . . . ?
C16 C15 C20 C19 -1.8(7) . . . . ?
N4 C19 C20 C40 -0.5(5) . . . . ?
C18 C19 C20 C40 176.9(4) . . . . ?
N4 C19 C20 C15 179.0(4) . . . . ?
C18 C19 C20 C15 -3.5(7) . . . . ?
C18 C17 C21 C22 -1.1(5) . . . . ?
C16 C17 C21 C22 179.7(4) . . . . ?
C18 C17 C21 S1 177.6(4) . . . . ?
C16 C17 C21 S1 -1.6(8) . . . . ?
C24 S1 C21 C22 -2.2(3) . . . . ?
C24 S1 C21 C17 179.2(5) . . . . ?
C17 C21 C22 N3 0.6(5) . . . . ?
S1 C21 C22 N3 -178.4(3) . . . . ?
C17 C21 C22 C23 -178.7(4) . . . . ?
S1 C21 C22 C23 2.3(5) . . . . ?
C18 N3 C22 C21 0.1(5) . . . . ?
C59 N3 C22 C21 155.6(4) . . . . ?
C18 N3 C22 C23 179.2(5) . . . . ?
C59 N3 C22 C23 -25.3(7) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
N3 C22 C23 C24 179.9(5) . . . . ?
C21 C22 C23 S2 174.1(4) . . . . ?
N3 C22 C23 S2 -4.9(8) . . . . ?
C26 S2 C23 C24 -1.0(3) . . . . ?
C26 S2 C23 C22 -176.1(5) . . . . ?
C22 C23 C24 C25 177.5(4) . . . . ?
S2 C23 C24 C25 1.1(5) . . . . ?
C22 C23 C24 S1 -0.6(5) . . . . ?
S2 C23 C24 S1 -177.0(2) . . . . ?
C21 S1 C24 C23 1.5(3) . . . . ?
C21 S1 C24 C25 -176.1(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
S1 C24 C25 C26 177.0(3) . . . . ?
C23 C24 C25 C83 178.6(4) . . . . ?
S1 C24 C25 C83 -3.8(7) . . . . ?
C24 C25 C26 C27 179.3(4) . . . . ?
C83 C25 C26 C27 0.3(7) . . . . ?
C24 C25 C26 S2 -0.2(5) . . . . ?
C83 C25 C26 S2 -179.3(4) . . . . ?
C23 S2 C26 C25 0.7(3) . . . . ?
C23 S2 C26 C27 -178.8(4) . . . . ?
C25 C26 C27 C28 179.6(5) . . . . ?
S2 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C36 177.3(4) . . . . ?
C26 C27 C28 C29 -2.1(8) . . . . ?
C27 C28 C29 O1 -1.8(8) . . . . ?
C36 C28 C29 O1 178.7(4) . . . . ?
C27 C28 C29 C30 178.4(4) . . . . ?
C36 C28 C29 C30 -1.0(5) . . . . ?
O1 C29 C30 C31 -2.9(8) . . . . ?
C28 C29 C30 C31 176.8(4) . . . . ?
O1 C29 C30 C35 178.9(4) . . . . ?
C28 C29 C30 C35 -1.4(5) . . . . ?
C35 C30 C31 C32 0.8(7) . . . . ?
C29 C30 C31 C32 -177.1(5) . . . . ?
C30 C31 C32 F3 178.6(4) . . . . ?
C30 C31 C32 C33 -2.8(8) . . . . ?
F3 C32 C33 F4 2.4(7) . . . . ?
C31 C32 C33 F4 -176.3(4) . . . . ?
F3 C32 C33 C34 -178.0(5) . . . . ?
C31 C32 C33 C34 3.3(8) . . . . ?
F4 C33 C34 C35 178.0(4) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C31 C30 C35 C34 0.8(7) . . . . ?
C29 C30 C35 C34 179.1(4) . . . . ?
C31 C30 C35 C36 -175.0(4) . . . . ?
C29 C30 C35 C36 3.3(5) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C33 C34 C35 C36 174.2(5) . . . . ?
C27 C28 C36 C37 6.6(8) . . . . ?
C29 C28 C36 C37 -173.9(5) . . . . ?
C27 C28 C36 C35 -176.5(4) . . . . ?
C29 C28 C36 C35 2.9(5) . . . . ?
C30 C35 C36 C37 173.2(4) . . . . ?
C34 C35 C36 C37 -1.9(8) . . . . ?
C30 C35 C36 C28 -3.9(5) . . . . ?
C34 C35 C36 C28 -179.0(5) . . . . ?
C28 C36 C37 C39 3.7(8) . . . . ?
C35 C36 C37 C39 -172.7(5) . . . . ?
C28 C36 C37 C38 -179.4(5) . . . . ?
C35 C36 C37 C38 4.2(7) . . . . ?
C15 C20 C40 C41 -178.9(5) . . . . ?
C19 C20 C40 C41 0.6(5) . . . . ?
C15 C20 C40 S3 -0.1(9) . . . . ?
C19 C20 C40 S3 179.4(4) . . . . ?
C43 S3 C40 C41 -0.5(4) . . . . ?
C43 S3 C40 C20 -179.2(6) . . . . ?
C20 C40 C41 N4 -0.5(5) . . . . ?
S3 C40 C41 N4 -179.6(3) . . . . ?
C20 C40 C41 C42 -179.5(4) . . . . ?
S3 C40 C41 C42 1.4(5) . . . . ?
C19 N4 C41 C40 0.1(5) . . . . ?
C71 N4 C41 C40 169.0(4) . . . . ?
C19 N4 C41 C42 178.8(5) . . . . ?
C71 N4 C41 C42 -12.3(8) . . . . ?
C40 C41 C42 C43 -1.8(6) . . . . ?
N4 C41 C42 C43 179.6(5) . . . . ?
C40 C41 C42 S4 178.1(4) . . . . ?
N4 C41 C42 S4 -0.6(10) . . . . ?
C45 S4 C42 C43 -0.5(4) . . . . ?
C45 S4 C42 C41 179.7(5) . . . . ?
C41 C42 C43 C44 -179.9(4) . . . . ?
S4 C42 C43 C44 0.2(6) . . . . ?
C41 C42 C43 S3 1.4(5) . . . . ?
S4 C42 C43 S3 -178.5(2) . . . . ?
C40 S3 C43 C44 -178.9(5) . . . . ?
C40 S3 C43 C42 -0.5(4) . . . . ?
C42 C43 C44 C45 0.2(6) . . . . ?
S3 C43 C44 C45 178.7(4) . . . . ?
C42 C43 C44 C94A -176.0(8) . . . . ?
S3 C43 C44 C94A 2.4(11) . . . . ?
C42 C43 C44 C94B 167.8(12) . . . . ?
S3 C43 C44 C94B -13.8(14) . . . . ?
C43 C44 C45 C46 177.9(5) . . . . ?
C94A C44 C45 C46 -6.0(11) . . . . ?
C94B C44 C45 C46 11.7(14) . . . . ?
C43 C44 C45 S4 -0.6(6) . . . . ?
C94A C44 C45 S4 175.6(8) . . . . ?
C94B C44 C45 S4 -166.8(12) . . . . ?
C42 S4 C45 C44 0.6(4) . . . . ?
C42 S4 C45 C46 -177.8(5) . . . . ?
C44 C45 C46 C47 -176.1(6) . . . . ?
S4 C45 C46 C47 2.1(9) . . . . ?
C45 C46 C47 C48 2.1(11) . . . . ?
C45 C46 C47 C55 178.8(5) . . . . ?
C46 C47 C48 O2 -4.8(11) . . . . ?
C55 C47 C48 O2 177.9(7) . . . . ?
C46 C47 C48 C49 174.1(6) . . . . ?
C55 C47 C48 C49 -3.1(7) . . . . ?
O2 C48 C49 C54 -179.8(6) . . . . ?
C47 C48 C49 C54 1.2(7) . . . . ?
O2 C48 C49 C50 2.7(12) . . . . ?
C47 C48 C49 C50 -176.3(7) . . . . ?
C54 C49 C50 C51 -1.1(11) . . . . ?
C48 C49 C50 C51 176.0(7) . . . . ?
C49 C50 C51 F5 -179.2(7) . . . . ?
C49 C50 C51 C52 0.4(12) . . . . ?
F5 C51 C52 F6 0.6(13) . . . . ?
C50 C51 C52 F6 -178.9(7) . . . . ?
F5 C51 C52 C53 180.0(8) . . . . ?
C50 C51 C52 C53 0.4(14) . . . . ?
F6 C52 C53 C54 178.8(7) . . . . ?
C51 C52 C53 C54 -0.6(13) . . . . ?
C50 C49 C54 C53 1.0(11) . . . . ?
C48 C49 C54 C53 -176.5(6) . . . . ?
C50 C49 C54 C55 178.8(6) . . . . ?
C48 C49 C54 C55 1.3(7) . . . . ?
C52 C53 C54 C49 -0.1(10) . . . . ?
C52 C53 C54 C55 -177.4(7) . . . . ?
C49 C54 C55 C56 176.0(6) . . . . ?
C53 C54 C55 C56 -6.6(11) . . . . ?
C49 C54 C55 C47 -3.2(7) . . . . ?
C53 C54 C55 C47 174.2(7) . . . . ?
C46 C47 C55 C56 7.4(9) . . . . ?
C48 C47 C55 C56 -175.3(6) . . . . ?
C46 C47 C55 C54 -173.5(5) . . . . ?
C48 C47 C55 C54 3.8(6) . . . . ?
C54 C55 C56 C58 179.1(6) . . . . ?
C47 C55 C56 C58 -1.9(9) . . . . ?
C54 C55 C56 C57 -1.0(9) . . . . ?
C47 C55 C56 C57 178.0(5) . . . . ?
C22 N3 C59 C60 -97.3(4) . . . . ?
C18 N3 C59 C60 52.5(6) . . . . ?
N3 C59 C60 C65A 176.6(11) . . . . ?
N3 C59 C60 C61A 39.6(6) . . . . ?
N3 C59 C60 C61B -171.9(11) . . . . ?
N3 C59 C60 C65B 72.8(5) . . . . ?
C65A C60 C61A C62A -64.1(14) . . . . ?
C59 C60 C61A C62A 72.4(8) . . . . ?
C59 C60 C61B C62B 174(3) . . . . ?
C65B C60 C61B C62B -73(3) . . . . ?
C60 C61A C62A C63A -160.4(16) . . . . ?
C60 C61B C62B C63B 173(4) . . . . ?
C61A C62A C63A C64A 170.7(19) . . . . ?
C61B C62B C63B C64B -175(4) . . . . ?
C59 C60 C65A C66A 160(3) . . . . ?
C61A C60 C65A C66A -62(3) . . . . ?
C59 C60 C65B C66B -98.0(7) . . . . ?
C61B C60 C65B C66B 150.2(12) . . . . ?
C60 C65A C66A C67A -180(3) . . . . ?
C60 C65B C66B C67B 165.2(15) . . . . ?
C65A C66A C67A C68A 170(4) . . . . ?
C65B C66B C67B C68B 178.4(19) . . . . ?
C66A C67A C68A C69A -173(4) . . . . ?
C66B C67B C68B C69B -173.1(19) . . . . ?
C67A C68A C69A C70A -174(3) . . . . ?
C67B C68B C69B C70B 173(2) . . . . ?
C41 N4 C71 C72 -98.5(5) . . . . ?
C19 N4 C71 C72 67.1(6) . . . . ?
N4 C71 C72 C73A -179.9(15) . . . . ?
N4 C71 C72 C77B 174.2(11) . . . . ?
N4 C71 C72 C73B 51(3) . . . . ?
N4 C71 C72 C77A 51(4) . . . . ?
C77A C72 C73A C74A 63(6) . . . . ?
C71 C72 C73A C74A -64(4) . . . . ?
C77B C72 C73B C74B 55(5) . . . . ?
C71 C72 C73B C74B 177(3) . . . . ?
C72 C73A C74A C75A -170(3) . . . . ?
C72 C73B C74B C75B 176(4) . . . . ?
C73A C74A C75A C76A 160(3) . . . . ?
C73B C74B C75B C76B -170(4) . . . . ?
C73A C72 C77A C78A 58(8) . . . . ?
C71 C72 C77A C78A -177(6) . . . . ?
C73B C72 C77B C78B 43(4) . . . . ?
C71 C72 C77B C78B -81(3) . . . . ?
C72 C77A C78A C79A 161(5) . . . . ?
C72 C77B C78B C79B -168(2) . . . . ?
C77A C78A C79A C80A 173(5) . . . . ?
C77B C78B C79B C80B -174(2) . . . . ?
C78A C79A C80A C81A 170(4) . . . . ?
C78B C79B C80B C81B 177(2) . . . . ?
C79A C80A C81A C82A -150(4) . . . . ?
C79B C80B C81B C82B 168(2) . . . . ?
C24 C25 C83 C84B -96(4) . . . . ?
C26 C25 C83 C84B 83(4) . . . . ?
C24 C25 C83 C84A -87.3(12) . . . . ?
C26 C25 C83 C84A 91.7(12) . . . . ?
C25 C83 C84A C85A 163.1(12) . . . . ?
C25 C83 C84B C85B -171(5) . . . . ?
C83 C84A C85A C86A -72.6(18) . . . . ?
C83 C84B C85B C86B -168(5) . . . . ?
C84A C85A C86A C87A -169.9(11) . . . . ?
C84B C85B C86B C87B -180(5) . . . . ?
C85A C86A C87A C88A -173.2(12) . . . . ?
C85B C86B C87B C88B -67(5) . . . . ?
C86A C87A C88A C89A -173.5(12) . . . . ?
C86B C87B C88B C89B 176(4) . . . . ?
C87A C88A C89A C90A 172.5(13) . . . . ?
C87B C88B C89B C90B 166(4) . . . . ?
C88A C89A C90A C91A -168.6(13) . . . . ?
C88B C89B C90B C91B 171(4) . . . . ?
C89A C90A C91A C92A -168.7(13) . . . . ?
C89B C90B C91B C92B -33(5) . . . . ?
C90A C91A C92A C93A 173(2) . . . . ?
C90B C91B C92B C93B 100(4) . . . . ?
C43 C44 C94A C95A -78(2) . . . . ?
C45 C44 C94A C95A 106.5(18) . . . . ?
C43 C44 C94B C95B -82(3) . . . . ?
C45 C44 C94B C95B 84(3) . . . . ?
C44 C94A C95A C96A -170.1(19) . . . . ?
C44 C94B C95B C96B -174(3) . . . . ?
C94A C95A C96A C97A -48(3) . . . . ?
C94B C95B C96B C97B -42(4) . . . . ?
C95A C96A C97A C98A -123(13) . . . . ?
C95B C96B C97B C98B -71(8) . . . . ?
C96A C97A C98A C99A 75(14) . . . . ?
C96B C97B C98B C99B 48(9) . . . . ?
C97A C98A C99A C100 -119(3) . . . . ?
C97B C98B C99B C200 141(4) . . . . ?
C98A C99A C100 C101 -117(3) . . . . ?
C99A C100 C101 C102 -156(3) . . . . ?
C100 C101 C102 C103 -154(3) . . . . ?
C101 C102 C103 C104 -173(2) . . . . ?
C98B C99B C200 C201 43(5) . . . . ?
C99B C200 C201 C202 -100(3) . . . . ?
C200 C201 C202 C203 -107(3) . . . . ?
C201 C202 C203 C204 122(3) . . . . ?
Cl9B Cl8B C404 Cl7B -120(3) . . . . ?
Cl8B Cl9B C404 Cl7B 135(3) . . . . ?
C110 C105 C106 C107 1.9(8) . . . . ?
C117 C105 C106 C107 -179.3(5) . . . . ?
C105 C106 C107 C108 -1.1(9) . . . . ?
C106 C107 C108 C109 -0.4(10) . . . . ?
C107 C108 C109 C110 1.0(9) . . . . ?
C108 C109 C110 F7 -178.5(5) . . . . ?
C108 C109 C110 C105 -0.1(9) . . . . ?
C106 C105 C110 F7 177.0(4) . . . . ?
C117 C105 C110 F7 -1.7(7) . . . . ?
C106 C105 C110 C109 -1.3(8) . . . . ?
C117 C105 C110 C109 179.9(5) . . . . ?
C116 C111 C112 F8B -179.2(10) . . . . ?
C118 C111 C112 F8B -3.6(13) . . . . ?
C116 C111 C112 C113 1.5(10) . . . . ?
C118 C111 C112 C113 177.1(6) . . . . ?
F8B C112 C113 C114 179.6(11) . . . . ?
C111 C112 C113 C114 -1.0(13) . . . . ?
C112 C113 C114 C115 0.7(14) . . . . ?
C113 C114 C115 C116 -0.9(13) . . . . ?
C112 C111 C116 F8A 172.7(6) . . . . ?
C118 C111 C116 F8A -2.7(9) . . . . ?
C112 C111 C116 C115 -1.7(10) . . . . ?
C118 C111 C116 C115 -177.2(6) . . . . ?
C114 C115 C116 F8A -173.2(7) . . . . ?
C114 C115 C116 C111 1.5(11) . . . . ?
C120 N9 C117 C118 5.0(7) . . . . ?
C120 N9 C117 C105 -174.5(4) . . . . ?
C106 C105 C117 N9 -50.0(7) . . . . ?
C110 C105 C117 N9 128.7(5) . . . . ?
C106 C105 C117 C118 130.5(6) . . . . ?
C110 C105 C117 C118 -50.9(7) . . . . ?
C119 N10 C118 C117 3.8(7) . . . . ?
C119 N10 C118 C111 -175.5(5) . . . . ?
N9 C117 C118 N10 -8.8(8) . . . . ?
C105 C117 C118 N10 170.7(5) . . . . ?
N9 C117 C118 C111 170.5(5) . . . . ?
C105 C117 C118 C111 -10.0(8) . . . . ?
C116 C111 C118 N10 134.3(6) . . . . ?
C112 C111 C118 N10 -41.1(8) . . . . ?
C116 C111 C118 C117 -45.1(8) . . . . ?
C112 C111 C118 C117 139.6(6) . . . . ?
C118 N10 C119 C120 4.1(7) . . . . ?
C118 N10 C119 C124 -177.6(4) . . . . ?
C117 N9 C120 C119 2.8(7) . . . . ?
C117 N9 C120 C121 -177.5(4) . . . . ?
N10 C119 C120 N9 -7.8(7) . . . . ?
C124 C119 C120 N9 173.9(4) . . . . ?
N10 C119 C120 C121 172.5(4) . . . . ?
C124 C119 C120 C121 -5.8(6) . . . . ?
N9 C120 C121 C125 4.9(7) . . . . ?
C119 C120 C121 C125 -175.4(4) . . . . ?
N9 C120 C121 C122 -176.2(4) . . . . ?
C119 C120 C121 C122 3.5(7) . . . . ?
C126 N11 C122 C121 0.9(5) . . . . ?
C163 N11 C122 C121 153.8(4) . . . . ?
C126 N11 C122 C123 177.9(5) . . . . ?
C163 N11 C122 C123 -29.1(7) . . . . ?
C125 C121 C122 N11 -1.2(5) . . . . ?
C120 C121 C122 N11 179.8(4) . . . . ?
C125 C121 C122 C123 -178.7(4) . . . . ?
C120 C121 C122 C123 2.2(6) . . . . ?
C145 N12 C123 C124 -0.8(5) . . . . ?
C175 N12 C123 C124 177.9(4) . . . . ?
C145 N12 C123 C122 178.0(5) . . . . ?
C175 N12 C123 C122 -3.3(8) . . . . ?
N11 C122 C123 N12 -0.8(9) . . . . ?
C121 C122 C123 N12 176.1(5) . . . . ?
N11 C122 C123 C124 178.0(4) . . . . ?
C121 C122 C123 C124 -5.2(6) . . . . ?
N10 C119 C124 C144 5.9(8) . . . . ?
C120 C119 C124 C144 -175.7(5) . . . . ?
N10 C119 C124 C123 -175.6(4) . . . . ?
C120 C119 C124 C123 2.8(7) . . . . ?
N12 C123 C124 C144 0.7(5) . . . . ?
C122 C123 C124 C144 -178.3(4) . . . . ?
N12 C123 C124 C119 -178.0(4) . . . . ?
C122 C123 C124 C119 2.9(7) . . . . ?
C122 C121 C125 C126 1.0(5) . . . . ?
C120 C121 C125 C126 180.0(4) . . . . ?
C122 C121 C125 S5 -178.0(4) . . . . ?
C120 C121 C125 S5 1.1(8) . . . . ?
C128 S5 C125 C126 2.3(4) . . . . ?
C128 S5 C125 C121 -178.8(5) . . . . ?
C122 N11 C126 C125 -0.2(5) . . . . ?
C163 N11 C126 C125 -156.0(4) . . . . ?
C122 N11 C126 C127 -178.2(5) . . . . ?
C163 N11 C126 C127 26.0(7) . . . . ?
C121 C125 C126 N11 -0.5(5) . . . . ?
S5 C125 C126 N11 178.8(3) . . . . ?
C121 C125 C126 C127 178.0(4) . . . . ?
S5 C125 C126 C127 -2.7(5) . . . . ?
N11 C126 C127 C128 179.6(5) . . . . ?
C125 C126 C127 C128 1.7(5) . . . . ?
N11 C126 C127 S6 3.6(9) . . . . ?
C125 C126 C127 S6 -174.4(4) . . . . ?
C130 S6 C127 C128 0.5(3) . . . . ?
C130 S6 C127 C126 176.5(5) . . . . ?
C126 C127 C128 C129 -177.7(4) . . . . ?
S6 C127 C128 C129 -0.6(5) . . . . ?
C126 C127 C128 S5 0.0(5) . . . . ?
S6 C127 C128 S5 177.1(2) . . . . ?
C125 S5 C128 C127 -1.3(3) . . . . ?
C125 S5 C128 C129 175.9(5) . . . . ?
C127 C128 C129 C130 0.3(6) . . . . ?
S5 C128 C129 C130 -176.9(3) . . . . ?
C127 C128 C129 C187 -179.0(4) . . . . ?
S5 C128 C129 C187 3.8(7) . . . . ?
C128 C129 C130 C131 -180.0(4) . . . . ?
C187 C129 C130 C131 -0.7(7) . . . . ?
C128 C129 C130 S6 0.1(5) . . . . ?
C187 C129 C130 S6 179.4(4) . . . . ?
C127 S6 C130 C131 179.7(4) . . . . ?
C127 S6 C130 C129 -0.4(3) . . . . ?
C129 C130 C131 C132 179.9(5) . . . . ?
S6 C130 C131 C132 -0.1(8) . . . . ?
C130 C131 C132 C133 2.2(8) . . . . ?
C130 C131 C132 C140 -177.1(5) . . . . ?
C131 C132 C133 O3 2.8(8) . . . . ?
C140 C132 C133 O3 -177.8(4) . . . . ?
C131 C132 C133 C134 -177.6(4) . . . . ?
C140 C132 C133 C134 1.8(5) . . . . ?
O3 C133 C134 C135 3.3(8) . . . . ?
C132 C133 C134 C135 -176.4(4) . . . . ?
O3 C133 C134 C139 -179.6(4) . . . . ?
C132 C133 C134 C139 0.7(5) . . . . ?
C139 C134 C135 C136 0.6(7) . . . . ?
C133 C134 C135 C136 177.5(4) . . . . ?
C134 C135 C136 F9 -177.8(4) . . . . ?
C134 C135 C136 C137 1.6(7) . . . . ?
F9 C136 C137 F10 -2.9(7) . . . . ?
C135 C136 C137 F10 177.6(4) . . . . ?
F9 C136 C137 C138 177.5(4) . . . . ?
C135 C136 C137 C138 -2.0(8) . . . . ?
F10 C137 C138 C139 -179.7(4) . . . . ?
C136 C137 C138 C139 0.0(7) . . . . ?
C135 C134 C139 C138 -2.6(7) . . . . ?
C133 C134 C139 C138 -180.0(4) . . . . ?
C135 C134 C139 C140 174.3(4) . . . . ?
C133 C134 C139 C140 -3.0(5) . . . . ?
C137 C138 C139 C134 2.3(7) . . . . ?
C137 C138 C139 C140 -173.9(5) . . . . ?
C131 C132 C140 C141 -7.0(7) . . . . ?
C133 C132 C140 C141 173.6(4) . . . . ?
C131 C132 C140 C139 175.8(4) . . . . ?
C133 C132 C140 C139 -3.6(5) . . . . ?
C134 C139 C140 C141 -173.2(4) . . . . ?
C138 C139 C140 C141 3.3(8) . . . . ?
C134 C139 C140 C132 4.1(5) . . . . ?
C138 C139 C140 C132 -179.4(5) . . . . ?
C132 C140 C141 C143 -5.0(8) . . . . ?
C139 C140 C141 C143 171.7(5) . . . . ?
C132 C140 C141 C142 178.0(4) . . . . ?
C139 C140 C141 C142 -5.2(7) . . . . ?
C119 C124 C144 C145 178.3(5) . . . . ?
C123 C124 C144 C145 -0.4(5) . . . . ?
C119 C124 C144 S7 -2.1(9) . . . . ?
C123 C124 C144 S7 179.2(4) . . . . ?
C147 S7 C144 C145 0.0(4) . . . . ?
C147 S7 C144 C124 -179.5(6) . . . . ?
C123 N12 C145 C144 0.6(5) . . . . ?
C175 N12 C145 C144 -178.3(4) . . . . ?
C123 N12 C145 C146 -178.8(5) . . . . ?
C175 N12 C145 C146 2.3(8) . . . . ?
C124 C144 C145 N12 -0.1(5) . . . . ?
S7 C144 C145 N12 -179.9(3) . . . . ?
C124 C144 C145 C146 179.4(4) . . . . ?
S7 C144 C145 C146 -0.3(5) . . . . ?
N12 C145 C146 C147 179.8(5) . . . . ?
C144 C145 C146 C147 0.5(6) . . . . ?
N12 C145 C146 S8 0.4(10) . . . . ?
C144 C145 C146 S8 -178.9(4) . . . . ?
C149 S8 C146 C147 -0.3(4) . . . . ?
C149 S8 C146 C145 179.1(5) . . . . ?
C145 C146 C147 C148 -179.5(4) . . . . ?
S8 C146 C147 C148 0.0(6) . . . . ?
C145 C146 C147 S7 -0.5(5) . . . . ?
S8 C146 C147 S7 179.1(2) . . . . ?
C144 S7 C147 C148 179.1(5) . . . . ?
C144 S7 C147 C146 0.2(4) . . . . ?
C146 C147 C148 C149 0.4(6) . . . . ?
S7 C147 C148 C149 -178.5(4) . . . . ?
C146 C147 C148 C198 -173.9(5) . . . . ?
S7 C147 C148 C198 7.2(8) . . . . ?
C147 C148 C149 C150 179.0(5) . . . . ?
C198 C148 C149 C150 -7.0(8) . . . . ?
C147 C148 C149 S8 -0.7(6) . . . . ?
C198 C148 C149 S8 173.3(4) . . . . ?
C146 S8 C149 C148 0.6(4) . . . . ?
C146 S8 C149 C150 -179.0(5) . . . . ?
C148 C149 C150 C151 178.0(6) . . . . ?
S8 C149 C150 C151 -2.4(9) . . . . ?
C149 C150 C151 C152 -3.0(11) . . . . ?
C149 C150 C151 C159 178.7(6) . . . . ?
C150 C151 C152 O4 4.2(12) . . . . ?
C159 C151 C152 O4 -177.2(8) . . . . ?
C150 C151 C152 C153 -175.3(6) . . . . ?
C159 C151 C152 C153 3.3(8) . . . . ?
O4 C152 C153 C154 -3.1(15) . . . . ?
C151 C152 C153 C154 176.4(9) . . . . ?
O4 C152 C153 C158 180.0(8) . . . . ?
C151 C152 C153 C158 -0.5(9) . . . . ?
C158 C153 C154 C155 -1.1(15) . . . . ?
C152 C153 C154 C155 -177.6(9) . . . . ?
C153 C154 C155 F11 179.8(10) . . . . ?
C153 C154 C155 C156 2.1(17) . . . . ?
F11 C155 C156 F12 0.6(16) . . . . ?
C154 C155 C156 F12 178.3(10) . . . . ?
F11 C155 C156 C157 -179.4(10) . . . . ?
C154 C155 C156 C157 -1.7(19) . . . . ?
F12 C156 C157 C158 -179.7(8) . . . . ?
C155 C156 C157 C158 0.3(16) . . . . ?
C156 C157 C158 C153 0.6(12) . . . . ?
C156 C157 C158 C159 179.9(8) . . . . ?
C154 C153 C158 C157 -0.2(13) . . . . ?
C152 C153 C158 C157 176.9(7) . . . . ?
C154 C153 C158 C159 -179.6(8) . . . . ?
C152 C153 C158 C159 -2.5(8) . . . . ?
C150 C151 C159 C160 -6.5(10) . . . . ?
C152 C151 C159 C160 174.9(6) . . . . ?
C150 C151 C159 C158 173.8(6) . . . . ?
C152 C151 C159 C158 -4.7(7) . . . . ?
C157 C158 C159 C160 5.6(12) . . . . ?
C153 C158 C159 C160 -175.1(6) . . . . ?
C157 C158 C159 C151 -174.8(8) . . . . ?
C153 C158 C159 C151 4.5(8) . . . . ?
C151 C159 C160 C162 0.9(10) . . . . ?
C158 C159 C160 C162 -179.5(6) . . . . ?
C151 C159 C160 C161 -178.6(6) . . . . ?
C158 C159 C160 C161 1.0(10) . . . . ?
C126 N11 C163 C164 96.1(4) . . . . ?
C122 N11 C163 C164 -53.8(6) . . . . ?
N11 C163 C164 C165 -42.0(6) . . . . ?
N11 C163 C164 C169 -178.0(13) . . . . ?
N11 C163 C164 C265 174(2) . . . . ?
N11 C163 C164 C269 -74.0(6) . . . . ?
C163 C164 C165 C166 -71.3(7) . . . . ?
C169 C164 C165 C166 62.7(14) . . . . ?
C164 C165 C166 C167 158.9(10) . . . . ?
C165 C166 C167 C168 -175.8(12) . . . . ?
C165 C164 C169 C170 58(3) . . . . ?
C163 C164 C169 C170 -166(2) . . . . ?
C164 C169 C170 C171 178(2) . . . . ?
C169 C170 C171 C172 -172(2) . . . . ?
C170 C171 C172 C173 170(2) . . . . ?
C171 C172 C173 C174 -175(2) . . . . ?
C145 N12 C175 C176 103.6(5) . . . . ?
C123 N12 C175 C176 -75.1(6) . . . . ?
N12 C175 C176 C277 -59(4) . . . . ?
N12 C175 C176 C181 -61(3) . . . . ?
N12 C175 C176 C281 176(2) . . . . ?
N12 C175 C176 C177 169.2(17) . . . . ?
C175 C176 C177 C178 75(4) . . . . ?
C181 C176 C177 C178 -55(6) . . . . ?
C176 C177 C178 C179 -176(4) . . . . ?
C177 C178 C179 C180 89(5) . . . . ?
C175 C176 C181 C182 178(4) . . . . ?
C177 C176 C181 C182 -55(7) . . . . ?
C176 C181 C182 C183 -168(5) . . . . ?
C181 C182 C183 C184 172(6) . . . . ?
C182 C183 C184 C185 -168(5) . . . . ?
C183 C184 C185 C186 -179(4) . . . . ?
C128 C129 C187 C288 88(3) . . . . ?
C130 C129 C187 C288 -91(3) . . . . ?
C128 C129 C187 C188 96(2) . . . . ?
C130 C129 C187 C188 -84(2) . . . . ?
C129 C187 C188 C189 177(2) . . . . ?
C187 C188 C189 C190 179(3) . . . . ?
C188 C189 C190 C191 85(4) . . . . ?
C189 C190 C191 C192 160(3) . . . . ?
C190 C191 C192 C193 -134(5) . . . . ?
C191 C192 C193 C194 179(3) . . . . ?
C192 C193 C194 C195 -101(4) . . . . ?
C193 C194 C195 C196 177(4) . . . . ?
C194 C195 C196 C197 171(4) . . . . ?
C147 C148 C198 C199 82.0(6) . . . . ?
C149 C148 C198 C199 -91.5(7) . . . . ?
C148 C198 C199 C300 174.4(6) . . . . ?
C163 C164 C265 C266 -166(3) . . . . ?
C269 C164 C265 C266 84(4) . . . . ?
C164 C265 C266 C267 -177(4) . . . . ?
C265 C266 C267 C268 165(4) . . . . ?
C163 C164 C269 C270 98.6(10) . . . . ?
C265 C164 C269 C270 -151.1(19) . . . . ?
C164 C269 C270 C271 -172.1(18) . . . . ?
C269 C270 C271 C272 -180(2) . . . . ?
C270 C271 C272 C273 -163(3) . . . . ?
C271 C272 C273 C274 -144(4) . . . . ?
C175 C176 C277 C278 174(6) . . . . ?
C281 C176 C277 C278 -64(9) . . . . ?
C176 C277 C278 C279 -170(7) . . . . ?
C277 C278 C279 C280 -180(7) . . . . ?
C175 C176 C281 C282 53(6) . . . . ?
C277 C176 C281 C282 -69(7) . . . . ?
C176 C281 C282 C283 -179(5) . . . . ?
C281 C282 C283 C284 72(6) . . . . ?
C282 C283 C284 C285 163(7) . . . . ?
C283 C284 C285 C286 -155(5) . . . . ?
C129 C187 C288 C289 53(6) . . . . ?
C187 C288 C289 C290 -174(4) . . . . ?
C288 C289 C290 C291 -57(5) . . . . ?
C289 C290 C291 C292 -160(4) . . . . ?
C290 C291 C292 C293 140(5) . . . . ?
C291 C292 C293 C294 -178(4) . . . . ?
C292 C293 C294 C295 -160(5) . . . . ?
C293 C294 C295 C296 161(5) . . . . ?
C294 C295 C296 C297 165(5) . . . . ?
C198 C199 C300 C301 -173.8(7) . . . . ?
C199 C300 C301 C302 -66.4(10) . . . . ?
C300 C301 C302 C303 -175.3(9) . . . . ?
C301 C302 C303 C304 -179.0(14) . . . . ?
C302 C303 C304 C305 -171.7(16) . . . . ?
C303 C304 C305 C306 -177.1(19) . . . . ?
C304 C305 C306 C307 177(2) . . . . ?
C305 C306 C307 C308 -176.1(19) . . . . ?
