#------------------------------------------------------------------------------
#$Date: 2020-12-07 00:22:22 +0200 (Mon, 07 Dec 2020) $
#$Revision: 259633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518293.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_4518293
loop_
_publ_author_name
'Lai, Junshan'
'Fianchini, Mauro'
'Pericàs, Miquel A.'
_publ_section_title
;
 Development of Immobilized SPINOL-Derived Chiral Phosphoric Acids for
 Catalytic Continuous Flow Processes. Use in the Catalytic
 Desymmetrization of 3,3-Disubstituted Oxetanes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              14971
_journal_page_last               14983
_journal_paper_doi               10.1021/acscatal.0c04497
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C79 H45.5 Br2 F6 I2 O10'
_chemical_formula_weight         1682.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 104.1331(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5988(4)
_cell_length_b                   13.7054(3)
_cell_length_c                   26.5064(4)
_cell_measurement_reflns_used    43588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8210
_cell_measurement_theta_min      2.2500
_cell_volume                     6552.1(2)
_computing_cell_refinement
'CrysAlisPro 1.171.40.53 64bit (Rigaku OD, 2019)'
_computing_data_collection
'CrysAlisPro 1.171.40.53 64bit (Rigaku OD, 2019)'
_computing_data_reduction
'CrysAlisPro 1.171.40.53 64bit (Rigaku OD, 2019)'
_computing_molecular_graphics
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Sir2019
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.786
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3318
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 9552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2003
_refine_ls_number_reflns         52522
_refine_ls_number_restraints     755
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                36577
_reflns_number_total             52522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c04497_si_002.cif
_cod_data_source_block           JLAI0828_hklf5
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C79 H45.50 Br2 F6 I2 O10'
_cod_database_code               4518293
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.0507(4) 0.1842(5) 0.2008(3) 0.0329(16) Uani 1 1 d . . . . .
C1A C 0.1031(5) 0.0272(7) 0.2092(3) 0.024(2) Uani 1 1 d . . . . .
Br1A Br 0.33015(9) 0.12599(12) 0.36553(4) 0.0623(4) Uani 1 1 d . . . . .
F1A F -0.1207(4) -0.1661(6) 0.2056(3) 0.069(2) Uani 1 1 d . . . . .
C2A C 0.0408(6) 0.0845(8) 0.1983(3) 0.032(2) Uani 1 1 d . . . . .
O2A O -0.0930(4) 0.1000(5) 0.1742(3) 0.0328(15) Uani 1 1 d . . . . .
Br2A Br 0.29903(7) 0.30908(11) -0.02694(4) 0.0488(3) Uani 1 1 d . . . . .
F2A F -0.1188(5) -0.1607(6) 0.1245(3) 0.072(2) Uani 1 1 d . . . . .
C3A C -0.0113(6) 0.2411(7) 0.1861(4) 0.028(2) Uani 1 1 d . . . . .
O3A O 0.0167(4) -0.2147(5) 0.1901(3) 0.0354(17) Uani 1 1 d . . . . .
F3A F -0.1705(4) -0.0510(5) 0.1565(4) 0.073(3) Uani 1 1 d . . . . .
F4A F -0.1168(5) 0.6188(7) 0.0929(3) 0.081(3) Uani 1 1 d . . . . .
C4A C -0.0012(7) 0.3376(7) 0.1854(4) 0.035(2) Uani 1 1 d . . . . .
H4A H 0.046036 0.364764 0.194555 0.042 Uiso 1 1 calc R U . . .
O4A O 0.1606(4) -0.1282(5) 0.2188(3) 0.0319(16) Uani 1 1 d . . . . .
O5A O 0.1726(3) 0.1114(5) 0.1371(2) 0.0228(13) Uani 1 1 d . . . . .
F5A F -0.1275(5) 0.6257(8) 0.0093(4) 0.101(4) Uani 1 1 d . . . . .
C5A C -0.0668(7) 0.3985(9) 0.1698(5) 0.043(3) Uani 1 1 d . . . . .
H5A H -0.062383 0.465903 0.168105 0.052 Uiso 1 1 calc R U . . .
O6A O 0.1809(4) 0.3509(4) 0.1656(2) 0.0250(14) Uani 1 1 d . . . . .
F6A F -0.1729(5) 0.5127(7) 0.0457(4) 0.090(3) Uani 1 1 d . . . . .
C6A C -0.1332(7) 0.3566(8) 0.1581(4) 0.033(2) Uani 1 1 d . . . . .
H6A H -0.174673 0.396420 0.147871 0.040 Uiso 1 1 calc R U . . .
O7A O 0.1587(4) 0.5847(5) 0.0850(3) 0.0346(17) Uani 1 1 d . . . . .
C7A C -0.1438(7) 0.2590(8) 0.1601(4) 0.037(3) Uani 1 1 d . . . . .
H7A H -0.191414 0.232809 0.152463 0.044 Uiso 1 1 calc R U . . .
O8A O 0.0160(6) 0.6745(6) 0.0719(3) 0.050(2) Uani 1 1 d . . . . .
C8A C -0.0820(6) 0.1990(8) 0.1738(4) 0.032(2) Uani 1 1 d . . . . .
O9A O -0.0994(4) 0.3635(6) 0.0397(3) 0.0381(18) Uani 1 1 d . . . . .
C9A C -0.0302(6) 0.0439(7) 0.1846(4) 0.030(2) Uani 1 1 d . . . . .
O10A O 0.0438(4) 0.2772(5) 0.0582(3) 0.0304(16) Uani 1 1 d . . . . .
C10A C -0.0371(6) -0.0581(8) 0.1818(4) 0.033(2) Uani 1 1 d . . . . .
C11A C 0.0265(7) -0.1163(8) 0.1935(4) 0.037(3) Uani 1 1 d . . . . .
C12A C 0.0819(7) -0.2691(7) 0.2028(4) 0.039(3) Uani 1 1 d . . . . .
C13A C 0.0763(8) -0.3702(8) 0.2017(4) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.029687 -0.399202 0.192460 0.054 Uiso 1 1 calc R U . . .
C14A C 0.1362(7) -0.4260(8) 0.2137(4) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.130756 -0.493419 0.211028 0.047 Uiso 1 1 calc R U . . .
C15A C 0.2056(7) -0.3874(9) 0.2299(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 0.246817 -0.427672 0.240238 0.056 Uiso 1 1 calc R U . . .
C16A C 0.2136(7) -0.2844(7) 0.2305(4) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.260133 -0.255470 0.240342 0.043 Uiso 1 1 calc R U . . .
C17A C 0.1512(6) -0.2293(8) 0.2164(4) 0.033(2) Uani 1 1 d . . . . .
C18A C 0.0958(6) -0.0738(7) 0.2078(3) 0.026(2) Uani 1 1 d . . . . .
C19A C -0.1110(7) -0.1093(8) 0.1685(5) 0.042(3) Uani 1 1 d . . . . .
C20A C 0.1783(6) 0.0767(6) 0.2246(4) 0.027(2) Uani 1 1 d . . . . .
C21A C 0.2158(7) 0.0810(8) 0.2778(4) 0.038(3) Uani 1 1 d . . . . .
H21A H 0.196092 0.050103 0.302673 0.046 Uiso 1 1 calc R U . . .
C22A C 0.2810(7) 0.1309(9) 0.2924(4) 0.042(3) Uani 1 1 d . . . . .
C23A C 0.3117(5) 0.1793(6) 0.2568(3) 0.0206(18) Uani 1 1 d . . . . .
C24A C 0.3821(5) 0.2391(7) 0.2642(4) 0.027(2) Uani 1 1 d . . . . .
H24A H 0.423945 0.194353 0.266603 0.032 Uiso 1 1 calc R U . . .
C25A C 0.3680(5) 0.2941(7) 0.2112(3) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.343602 0.356037 0.213216 0.028 Uiso 1 1 calc R U . . .
H25B H 0.414402 0.306293 0.201731 0.028 Uiso 1 1 calc R U . . .
C26A C 0.3174(5) 0.2255(6) 0.1709(3) 0.0193(18) Uani 1 1 d . . . . .
C27A C 0.2738(5) 0.1749(7) 0.2047(3) 0.0221(19) Uani 1 1 d . . . . .
C28A C 0.2088(5) 0.1200(6) 0.1885(3) 0.0185(17) Uani 1 1 d . . . . .
C29A C 0.4010(4) 0.3084(5) 0.3095(2) 0.035(2) Uani 1 1 d G . . . .
C30A C 0.4730(3) 0.3156(6) 0.3401(3) 0.048(3) Uani 1 1 d G . . . .
H30A H 0.510743 0.278801 0.332071 0.058 Uiso 1 1 calc R U . . .
C31A C 0.4887(3) 0.3778(7) 0.3828(3) 0.064(4) Uani 1 1 d G . . . .
H31A H 0.536869 0.382608 0.403359 0.077 Uiso 1 1 calc R U . . .
C32A C 0.4323(5) 0.4328(6) 0.3949(3) 0.055(4) Uani 1 1 d G . . . .
H32A H 0.442816 0.474395 0.423476 0.066 Uiso 1 1 calc R U . . .
C33A C 0.3603(4) 0.4256(6) 0.3642(3) 0.054(3) Uani 1 1 d G . . . .
H33A H 0.322636 0.462376 0.372306 0.065 Uiso 1 1 calc R U . . .
C34A C 0.3447(3) 0.3634(6) 0.3215(3) 0.043(3) Uani 1 1 d G . . . .
H34A H 0.296509 0.358569 0.301018 0.052 Uiso 1 1 calc R U . . .
C35A C 0.3615(5) 0.1549(7) 0.1437(3) 0.0221(19) Uani 1 1 d . . . . .
H35A H 0.410397 0.142898 0.165939 0.026 Uiso 1 1 calc R U . . .
H35B H 0.335696 0.093091 0.136293 0.026 Uiso 1 1 calc R U . . .
C36A C 0.3677(5) 0.2043(7) 0.0930(3) 0.025(2) Uani 1 1 d . . . . .
H36A H 0.410950 0.247551 0.100955 0.031 Uiso 1 1 calc R U . . .
C37A C 0.2985(5) 0.2672(7) 0.0795(3) 0.0204(18) Uani 1 1 d . . . . .
C38A C 0.2618(6) 0.3128(7) 0.0337(3) 0.027(2) Uani 1 1 d . . . . .
C39A C 0.1998(6) 0.3674(7) 0.0314(3) 0.025(2) Uani 1 1 d . . . . .
H39A H 0.175927 0.396712 0.000135 0.030 Uiso 1 1 calc R U . . .
C40A C 0.1712(5) 0.3802(6) 0.0752(4) 0.0212(19) Uani 1 1 d . . . . .
C41A C 0.2075(5) 0.3371(6) 0.1221(3) 0.0197(18) Uani 1 1 d . U . . .
C42A C 0.2697(5) 0.2799(6) 0.1232(3) 0.0218(19) Uani 1 1 d . . . . .
C43A C 0.3780(5) 0.1321(8) 0.0527(3) 0.029(2) Uani 1 1 d . . . . .
C44A C 0.4386(6) 0.1368(9) 0.0316(4) 0.044(3) Uani 1 1 d . . . . .
H44A H 0.482469 0.134919 0.060305 0.053 Uiso 1 1 calc R U . . .
H44B H 0.437833 0.200336 0.015395 0.053 Uiso 1 1 calc R U . . .
C45A C 0.4484(9) 0.0676(11) -0.0046(5) 0.060(4) Uani 1 1 d . . . . .
H45A H 0.487476 0.074212 -0.020554 0.072 Uiso 1 1 calc R U . . .
C46A C 0.4025(9) -0.0079(11) -0.0166(5) 0.069(5) Uani 1 1 d . . . . .
H46A H 0.413348 -0.057590 -0.037478 0.083 Uiso 1 1 calc R U . . .
C47A C 0.3408(9) -0.0133(11) 0.0008(5) 0.059(4) Uani 1 1 d . . . . .
H47A H 0.306218 -0.062547 -0.010579 0.071 Uiso 1 1 calc R U . . .
C48A C 0.3291(8) 0.0578(10) 0.0372(4) 0.053(3) Uani 1 1 d . . . . .
H48A H 0.287423 0.053380 0.050577 0.064 Uiso 1 1 calc R U . . .
C49A C 0.0996(6) 0.4307(7) 0.0705(4) 0.027(2) Uani 1 1 d . . . . .
C50A C 0.0942(6) 0.5319(8) 0.0750(4) 0.031(2) Uani 1 1 d . . . . .
C51A C 0.1496(7) 0.6857(8) 0.0853(4) 0.038(3) Uani 1 1 d . . . . .
C52A C 0.2123(8) 0.7397(8) 0.0924(4) 0.045(3) Uani 1 1 d . U . . .
H52A H 0.258168 0.709263 0.096958 0.054 Uiso 1 1 calc R U . . .
C53A C 0.2076(10) 0.8442(8) 0.0928(5) 0.060(3) Uani 1 1 d . U . . .
H53A H 0.239169 0.867198 0.125385 0.072 Uiso 1 1 calc R U . . .
H53B H 0.228203 0.868960 0.065098 0.072 Uiso 1 1 calc R U . . .
C54A C 0.1395(10) 0.8853(9) 0.0874(5) 0.061(3) Uani 1 1 d . U . . .
H54A H 0.135890 0.952889 0.088211 0.073 Uiso 1 1 calc R U . . .
C55A C 0.0740(10) 0.8290(9) 0.0807(4) 0.059(3) Uani 1 1 d . U . . .
H55A H 0.028134 0.858673 0.077269 0.070 Uiso 1 1 calc R U . . .
C56A C 0.0805(8) 0.7264(8) 0.0792(4) 0.043(3) Uani 1 1 d . U . . .
C57A C 0.0221(7) 0.5727(8) 0.0677(4) 0.038(3) Uani 1 1 d . . . . .
C58A C -0.0403(6) 0.5208(8) 0.0572(4) 0.034(3) Uani 1 1 d . . . . .
C59A C -0.0365(6) 0.4180(8) 0.0515(4) 0.033(2) Uani 1 1 d . . . . .
C60A C -0.0901(6) 0.2647(9) 0.0456(4) 0.037(3) Uani 1 1 d . . . . .
C61A C -0.1509(6) 0.2042(10) 0.0403(4) 0.038(3) Uani 1 1 d . . . . .
H61A H -0.197817 0.232081 0.033653 0.046 Uiso 1 1 calc R U . . .
C62A C -0.1450(7) 0.1064(11) 0.0443(4) 0.049(3) Uani 1 1 d . . . . .
H62A H -0.186942 0.067409 0.040066 0.059 Uiso 1 1 calc R U . . .
C63A C -0.0763(7) 0.0664(8) 0.0548(4) 0.037(3) Uani 1 1 d . . . . .
H63A H -0.071769 -0.000871 0.059285 0.044 Uiso 1 1 calc R U . . .
C64A C -0.0122(6) 0.1214(8) 0.0592(4) 0.033(2) Uani 1 1 d . . . . .
H64A H 0.034402 0.092496 0.065392 0.039 Uiso 1 1 calc R U . . .
C65A C -0.0212(6) 0.2195(8) 0.0541(4) 0.029(2) Uani 1 1 d . . . . .
C66A C 0.0347(6) 0.3759(7) 0.0597(4) 0.026(2) Uani 1 1 d . . . . .
C67A C -0.1129(7) 0.5724(10) 0.0512(6) 0.052(3) Uani 1 1 d . . . . .
C1B C 0.9170(6) 0.5343(8) 0.2939(4) 0.034(2) Uani 1 1 d . . . . .
Br1B Br 0.69553(7) 0.60773(10) 0.13036(4) 0.0449(3) Uani 1 1 d . . . . .
O1B O 0.8608(5) 0.3788(5) 0.2828(3) 0.0368(19) Uani 1 1 d . . . . .
F1B F 1.1345(10) 0.3059(15) 0.3523(10) 0.077(6) Uani 0.5 1 d . U P A 1
F2B F 1.1692(12) 0.4344(19) 0.3898(8) 0.068(5) Uani 0.5 1 d . . P A 1
F3B F 1.1693(17) 0.419(3) 0.3097(9) 0.103(11) Uani 0.5 1 d . . P A 1
F1B' F 1.1384(13) 0.353(3) 0.3851(9) 0.092(8) Uani 0.5 1 d . . P A 2
F2B' F 1.1892(10) 0.4609(14) 0.3547(15) 0.092(8) Uani 0.5 1 d . . P A 2
F3B' F 1.1492(11) 0.3480(16) 0.3022(9) 0.070(6) Uani 0.5 1 d . . P A 2
C2B C 0.9240(7) 0.4321(8) 0.2968(4) 0.035(3) Uani 1 1 d . . . . .
Br2B Br 0.67029(8) 0.81657(11) 0.50884(5) 0.0551(4) Uani 1 1 d . . . . .
O2B O 1.0030(6) 0.2905(7) 0.3146(3) 0.056(3) Uani 1 1 d . . . . .
O3B O 1.1134(4) 0.6065(7) 0.3349(3) 0.0449(19) Uani 1 1 d . . . . .
C3B C 0.8692(7) 0.2772(8) 0.2877(4) 0.038(3) Uani 1 1 d . . . . .
F4B F 1.1194(4) 1.0980(6) 0.4195(3) 0.058(2) Uani 1 1 d . . . . .
C4B C 0.8080(8) 0.2212(9) 0.2758(4) 0.049(3) Uani 1 1 d . . . . .
H4B H 0.761188 0.249365 0.266222 0.059 Uiso 1 1 calc R U . . .
O4B O 0.9699(4) 0.6899(5) 0.3046(3) 0.0341(16) Uani 1 1 d . . . . .
F5B F 1.1173(4) 1.1001(6) 0.5007(2) 0.0505(17) Uani 1 1 d . . . . .
C5B C 0.8163(10) 0.1202(9) 0.2781(5) 0.063(4) Uani 1 1 d . . . . .
H5B H 0.774328 0.080930 0.269439 0.075 Uiso 1 1 calc R U . . .
O5B O 0.8392(4) 0.6202(5) 0.3615(2) 0.0275(14) Uani 1 1 d . . . . .
F6B F 1.0714(5) 1.2198(5) 0.4518(3) 0.066(2) Uani 1 1 d . . . . .
C6B C 0.8864(10) 0.0763(11) 0.2931(5) 0.058(4) Uani 1 1 d . . . . .
H6B H 0.891473 0.008836 0.295437 0.070 Uiso 1 1 calc R U . . .
O6B O 0.8118(4) 0.8587(5) 0.3262(3) 0.0300(16) Uani 1 1 d . . . . .
C7B C 0.9453(9) 0.1347(10) 0.3038(5) 0.054(4) Uani 1 1 d . . . . .
H7B H 0.992303 0.106982 0.312289 0.065 Uiso 1 1 calc R U . . .
O7B O 0.9428(4) 0.8099(5) 0.4296(3) 0.0373(17) Uani 1 1 d . . . . .
C8B C 0.9389(8) 0.2363(9) 0.3027(4) 0.045(3) Uani 1 1 d . . . . .
O8B O 1.0746(5) 0.9201(7) 0.4560(3) 0.047(2) Uani 1 1 d . . . . .
C9B C 0.9959(8) 0.3901(9) 0.3132(4) 0.045(3) Uani 1 1 d . . . . .
O9B O 0.9344(6) 1.2149(5) 0.4241(3) 0.046(2) Uani 1 1 d . . . . .
C10B C 1.0586(6) 0.4486(9) 0.3270(4) 0.038(3) Uani 1 1 d . . . . .
O10B O 0.8021(4) 1.1015(5) 0.4072(3) 0.0371(17) Uani 1 1 d . . . . .
C11B C 1.0527(6) 0.5504(9) 0.3233(4) 0.038(3) Uani 1 1 d . . . . .
C12B C 1.1023(7) 0.7079(10) 0.3333(4) 0.042(3) Uani 1 1 d . . . . .
C13B C 1.1641(7) 0.7646(12) 0.3475(5) 0.056(4) Uani 1 1 d . . . . .
H13B H 1.210904 0.736205 0.356576 0.068 Uiso 1 1 calc R U . . .
C14B C 1.1563(8) 0.8662(10) 0.3482(5) 0.050(3) Uani 1 1 d . . . . .
H14B H 1.197948 0.905824 0.358126 0.060 Uiso 1 1 calc R U . . .
C15B C 1.0888(7) 0.9060(10) 0.3347(4) 0.044(3) Uani 1 1 d . . . . .
H15B H 1.083643 0.973507 0.335127 0.052 Uiso 1 1 calc R U . . .
C16B C 1.0245(7) 0.8457(9) 0.3196(4) 0.045(3) Uani 1 1 d . . . . .
H16B H 0.977707 0.874102 0.310083 0.054 Uiso 1 1 calc R U . . .
C17B C 1.0313(6) 0.7488(9) 0.3192(4) 0.034(3) Uani 1 1 d . . . . .
C18B C 0.9812(6) 0.5904(8) 0.3088(4) 0.032(2) Uani 1 1 d . . . . .
C19B C 1.1353(8) 0.4046(11) 0.3454(6) 0.054(4) Uani 1 1 d . . . . .
C20B C 0.8421(5) 0.5803(7) 0.2749(4) 0.026(2) Uani 1 1 d . . . . .
C21B C 0.8088(6) 0.5787(7) 0.2221(3) 0.030(2) Uani 1 1 d . . . . .
H21B H 0.832885 0.548849 0.199315 0.036 Uiso 1 1 calc R U . . .
C22B C 0.7401(6) 0.6211(8) 0.2029(4) 0.037(2) Uani 1 1 d . . . . .
C23B C 0.7033(6) 0.6665(6) 0.2353(3) 0.025(2) Uani 1 1 d . . . . .
C24B C 0.6296(6) 0.7164(7) 0.2248(4) 0.031(2) Uani 1 1 d . . . . .
H24B H 0.590896 0.666200 0.218798 0.037 Uiso 1 1 calc R U . . .
C25B C 0.6306(5) 0.7683(7) 0.2776(3) 0.024(2) Uani 1 1 d . . . . .
H25C H 0.645676 0.835866 0.276549 0.029 Uiso 1 1 calc R U . . .
H25D H 0.581605 0.766706 0.284357 0.029 Uiso 1 1 calc R U . . .
C26B C 0.6870(5) 0.7118(7) 0.3207(3) 0.0210(18) Uani 1 1 d . . . . .
C27B C 0.7369(5) 0.6663(6) 0.2903(3) 0.0209(18) Uani 1 1 d . . . . .
C28B C 0.8058(5) 0.6239(7) 0.3088(3) 0.0232(19) Uani 1 1 d . . . . .
C29B C 0.6124(6) 0.7861(8) 0.1794(4) 0.036(3) Uani 1 1 d . . . . .
C30B C 0.5432(8) 0.7760(10) 0.1428(5) 0.057(4) Uani 1 1 d . . . . .
H30B H 0.509201 0.727830 0.145824 0.069 Uiso 1 1 calc R U . . .
C31B C 0.5291(9) 0.8443(12) 0.1013(6) 0.072(5) Uani 1 1 d . . . . .
H31B H 0.485588 0.837813 0.075313 0.086 Uiso 1 1 calc R U . . .
C32B C 0.5741(9) 0.9160(11) 0.0975(5) 0.063(4) Uani 1 1 d . . . . .
H32B H 0.559942 0.962806 0.071539 0.076 Uiso 1 1 calc R U . . .
C33B C 0.6434(8) 0.9218(10) 0.1326(5) 0.051(3) Uani 1 1 d . . . . .
H33B H 0.677587 0.968927 0.128763 0.062 Uiso 1 1 calc R U . . .
C34B C 0.6601(6) 0.8553(8) 0.1735(4) 0.036(3) Uani 1 1 d . . . . .
H34B H 0.705841 0.859309 0.197383 0.043 Uiso 1 1 calc R U . . .
C35B C 0.6502(6) 0.6338(7) 0.3489(4) 0.028(2) Uani 1 1 d . . . . .
H35C H 0.604183 0.611140 0.326145 0.033 Uiso 1 1 calc R U . . .
H35D H 0.683038 0.578343 0.358784 0.033 Uiso 1 1 calc R U . . .
C36B C 0.6352(5) 0.6836(7) 0.3977(4) 0.026(2) Uani 1 1 d . . . . .
H36B H 0.585431 0.712154 0.388726 0.031 Uiso 1 1 calc R U . . .
C37B C 0.6909(6) 0.7636(7) 0.4077(4) 0.029(2) Uani 1 1 d . . . . .
C38B C 0.7147(7) 0.8207(8) 0.4509(4) 0.037(3) Uani 1 1 d . . . . .
C39B C 0.7735(6) 0.8870(7) 0.4547(4) 0.031(2) Uani 1 1 d . . . . .
H39B H 0.789774 0.924003 0.484764 0.037 Uiso 1 1 calc R U . . .
C40B C 0.8075(6) 0.8974(7) 0.4133(4) 0.029(2) Uani 1 1 d . . . . .
C41B C 0.7797(5) 0.8441(6) 0.3674(4) 0.025(2) Uani 1 1 d . . . . .
C42B C 0.7224(5) 0.7775(7) 0.3654(3) 0.023(2) Uani 1 1 d . . . . .
C43B C 0.6397(5) 0.6096(7) 0.4410(3) 0.027(2) Uani 1 1 d . . . . .
C44B C 0.7077(8) 0.5751(9) 0.4663(4) 0.048(3) Uani 1 1 d . . . . .
H44C H 0.749327 0.596579 0.455969 0.057 Uiso 1 1 calc R U . . .
C45B C 0.7170(9) 0.5082(10) 0.5077(5) 0.060(4) Uani 1 1 d . . . . .
H45B H 0.763675 0.485015 0.524654 0.072 Uiso 1 1 calc R U . . .
C46B C 0.6538(8) 0.4783(8) 0.5220(4) 0.042(3) Uani 1 1 d . . . . .
H46B H 0.657870 0.432167 0.548283 0.051 Uiso 1 1 calc R U . . .
C47B C 0.5878(8) 0.5135(9) 0.4994(4) 0.050(4) Uani 1 1 d . . . . .
H47B H 0.546703 0.493850 0.510914 0.060 Uiso 1 1 calc R U . . .
C48B C 0.5790(7) 0.5796(8) 0.4586(4) 0.041(3) Uani 1 1 d . . . . .
H48B H 0.532095 0.603822 0.443098 0.049 Uiso 1 1 calc R U . . .
C49B C 0.8729(7) 0.9584(7) 0.4187(4) 0.031(2) Uani 1 1 d . . . . .
C50B C 0.9416(7) 0.9112(8) 0.4306(4) 0.035(3) Uani 1 1 d . . . . .
C51B C 1.0101(6) 0.7649(9) 0.4414(4) 0.038(3) Uani 1 1 d . . . . .
C52B C 1.0131(6) 0.6654(8) 0.4394(4) 0.034(2) Uani 1 1 d . . . . .
H52B H 0.969422 0.629483 0.430258 0.040 Uiso 1 1 calc R U . . .
C53B C 1.0812(7) 0.6176(9) 0.4509(4) 0.043(3) Uani 1 1 d . . . . .
H53C H 1.083644 0.550020 0.448529 0.052 Uiso 1 1 calc R U . . .
C54B C 1.1448(7) 0.6726(12) 0.4661(4) 0.052(4) Uani 1 1 d . . . . .
H54B H 1.190516 0.641476 0.475473 0.062 Uiso 1 1 calc R U . . .
C55B C 1.1417(7) 0.7729(11) 0.4675(5) 0.052(4) Uani 1 1 d . . . . .
H55B H 1.185507 0.808487 0.476929 0.063 Uiso 1 1 calc R U . . .
C56B C 1.0772(6) 0.8195(9) 0.4555(4) 0.032(2) Uani 1 1 d . . . . .
C57B C 1.0081(7) 0.9656(9) 0.4422(4) 0.041(3) Uani 1 1 d . . . . .
C58B C 1.0041(7) 1.0667(8) 0.4393(4) 0.037(3) Uani 1 1 d . . . . .
C59B C 0.9366(7) 1.1127(8) 0.4270(4) 0.037(2) Uani 1 1 d . . . . .
C60B C 0.8639(8) 1.2570(8) 0.4123(4) 0.038(3) Uani 1 1 d . . . . .
C61B C 0.8602(9) 1.3590(9) 0.4081(5) 0.051(3) Uani 1 1 d . . . . .
H61B H 0.903321 1.395664 0.412501 0.061 Uiso 1 1 calc R U . . .
C62B C 0.7973(11) 1.4007(11) 0.3981(7) 0.072(5) Uani 1 1 d . . . . .
H62B H 0.795026 1.468294 0.395088 0.087 Uiso 1 1 calc R U . . .
C63B C 0.7303(10) 1.3469(9) 0.3913(6) 0.068(4) Uani 1 1 d . . . . .
H63B H 0.705564 1.369548 0.417383 0.082 Uiso 1 1 calc R U . . .
H63C H 0.698863 1.364842 0.357669 0.082 Uiso 1 1 calc R U . . .
C64B C 0.7321(8) 1.2461(9) 0.3937(6) 0.056(4) Uani 1 1 d . . . . .
H64B H 0.688711 1.209650 0.388139 0.067 Uiso 1 1 calc R U . . .
C65B C 0.8002(7) 1.2022(8) 0.4045(4) 0.036(3) Uani 1 1 d . . . . .
C66B C 0.8721(6) 1.0602(8) 0.4180(4) 0.033(2) Uani 1 1 d . . . . .
C67B C 1.0787(7) 1.1232(10) 0.4536(5) 0.050(3) Uani 1 1 d . . . . .
I1C I 0.43021(5) 0.60111(10) 0.26142(4) 0.0714(3) Uani 1 1 d . . . . .
C1C C 0.4201(7) 0.5493(9) 0.1871(5) 0.046(3) Uani 1 1 d . . . . .
C2C C 0.4823(9) 0.5087(10) 0.1739(7) 0.069(4) Uani 1 1 d . . . . .
H2C H 0.527994 0.505022 0.197901 0.083 Uiso 1 1 calc R U . . .
C3C C 0.4724(10) 0.4727(10) 0.1211(7) 0.071(5) Uani 1 1 d . . . . .
H3C H 0.512279 0.443980 0.111345 0.085 Uiso 1 1 calc R U . . .
C4C C 0.4071(8) 0.4800(10) 0.0860(6) 0.057(4) Uani 1 1 d . . . . .
H4C H 0.402172 0.456782 0.052374 0.069 Uiso 1 1 calc R U . . .
C5C C 0.3471(8) 0.5218(10) 0.0997(6) 0.056(3) Uani 1 1 d . . . . .
H5C H 0.302577 0.530015 0.074897 0.067 Uiso 1 1 calc R U . . .
C6C C 0.3534(8) 0.5511(10) 0.1500(7) 0.065(4) Uani 1 1 d . . . . .
H6C H 0.311259 0.573082 0.159554 0.078 Uiso 1 1 calc R U . . .
I1D I 0.60455(10) 1.03167(11) 0.31811(6) 0.0722(4) Uani 0.75 1 d . U P B 1
C1D C 0.5005(6) 0.9839(9) 0.2724(4) 0.052(4) Uani 0.75 1 d G U P B 1
C2D C 0.4402(7) 0.9781(9) 0.2946(4) 0.063(4) Uani 0.75 1 d G U P B 1
H2D H 0.445072 0.997822 0.328806 0.075 Uiso 0.75 1 calc R U P B 1
C3D C 0.3726(6) 0.9430(11) 0.2655(5) 0.063(4) Uani 0.75 1 d G U P B 1
H3D H 0.332243 0.939167 0.280372 0.075 Uiso 0.75 1 calc R U P B 1
C4D C 0.3653(6) 0.9136(11) 0.2144(5) 0.059(5) Uani 0.75 1 d G U P B 1
H4D H 0.320092 0.890075 0.194935 0.071 Uiso 0.75 1 calc R U P B 1
C5D C 0.4256(8) 0.9193(9) 0.1922(4) 0.057(4) Uani 0.75 1 d G U P B 1
H5D H 0.420770 0.899637 0.157931 0.068 Uiso 0.75 1 calc R U P B 1
C6D C 0.4932(6) 0.9545(8) 0.2212(4) 0.048(3) Uani 0.75 1 d G U P B 1
H6D H 0.533600 0.958290 0.206364 0.058 Uiso 0.75 1 calc R U P B 1
I1D' I 0.3850(3) 0.9108(4) 0.2315(3) 0.0788(16) Uani 0.25 1 d . U P C 2
C1D' C 0.4892(19) 0.968(4) 0.2671(15) 0.069(8) Uani 0.25 1 d G U P C 2
C2D' C 0.540(2) 0.996(3) 0.2391(11) 0.066(8) Uani 0.25 1 d G U P C 2
H2D' H 0.526269 0.995476 0.202880 0.079 Uiso 0.25 1 calc R U P C 2
C3D' C 0.611(2) 1.024(3) 0.2651(14) 0.060(8) Uani 0.25 1 d G U P C 2
H3D' H 0.645141 1.042316 0.246310 0.072 Uiso 0.25 1 calc R U P C 2
C4D' C 0.6316(19) 1.024(4) 0.3191(14) 0.066(9) Uani 0.25 1 d G U P C 2
H4D' H 0.679256 1.042837 0.336546 0.079 Uiso 0.25 1 calc R U P C 2
C5D' C 0.581(2) 0.996(3) 0.3472(11) 0.062(8) Uani 0.25 1 d G U P C 2
H5D' H 0.594499 0.996517 0.383353 0.074 Uiso 0.25 1 calc R U P C 2
C6D' C 0.510(2) 0.968(3) 0.3212(15) 0.072(8) Uani 0.25 1 d G U P C 2
H6D' H 0.475627 0.949675 0.339924 0.086 Uiso 0.25 1 calc R U P C 2
I1E I 0.64504(8) 1.19255(14) 0.05681(10) 0.0993(7) Uani 0.75 1 d D U P D 1
C1E C 0.6247(8) 1.2412(10) 0.1274(4) 0.068(4) Uani 0.75 1 d DG U P D 1
C2E C 0.5836(8) 1.1885(8) 0.1554(5) 0.064(4) Uani 0.75 1 d DG U P D 1
H2E H 0.561826 1.129607 0.142410 0.077 Uiso 0.75 1 calc R U P D 1
C3E C 0.5750(8) 1.2238(11) 0.2027(5) 0.074(4) Uani 0.75 1 d DG U P D 1
H3E H 0.547560 1.188508 0.221446 0.088 Uiso 0.75 1 calc R U P D 1
C4E C 0.6076(9) 1.3117(11) 0.2221(5) 0.080(5) Uani 0.75 1 d DG U P D 1
H4E H 0.601866 1.335350 0.253784 0.097 Uiso 0.75 1 calc R U P D 1
C5E C 0.6487(9) 1.3644(9) 0.1941(6) 0.086(5) Uani 0.75 1 d DG U P D 1
H5E H 0.670439 1.423292 0.207086 0.103 Uiso 0.75 1 calc R U P D 1
C6E C 0.6572(8) 1.3291(10) 0.1468(6) 0.085(5) Uani 0.75 1 d DG U P D 1
H6E H 0.684707 1.364392 0.128050 0.102 Uiso 0.75 1 calc R U P D 1
I1E' I 0.6486(4) 1.2603(5) 0.0931(3) 0.115(2) Uani 0.25 1 d D U P E 2
C1E' C 0.632(4) 1.297(4) 0.1666(15) 0.109(10) Uani 0.25 1 d D U P E 2
C2E' C 0.590(5) 1.241(4) 0.193(2) 0.111(10) Uani 0.25 1 d D U P E 2
H2E' H 0.569718 1.182395 0.178734 0.133 Uiso 0.25 1 calc R U P E 2
C3E' C 0.580(4) 1.274(5) 0.2401(19) 0.112(10) Uani 0.25 1 d D U P E 2
H3E' H 0.550878 1.237482 0.257256 0.134 Uiso 0.25 1 calc R U P E 2
C4E' C 0.612(4) 1.360(5) 0.2620(19) 0.107(10) Uani 0.25 1 d D U P E 2
H4E' H 0.604199 1.382554 0.293368 0.128 Uiso 0.25 1 calc R U P E 2
C5E' C 0.657(4) 1.413(4) 0.2368(19) 0.108(10) Uani 0.25 1 d D U P E 2
H5E' H 0.677463 1.472106 0.250741 0.130 Uiso 0.25 1 calc R U P E 2
C6E' C 0.670(4) 1.378(5) 0.1906(19) 0.109(10) Uani 0.25 1 d D U P E 2
H6E' H 0.704264 1.409765 0.175854 0.131 Uiso 0.25 1 calc R U P E 2
I1F I 0.5915(3) 1.2917(4) 0.6197(2) 0.0756(14) Uani 0.54 1 d D U P F 1
C1F C 0.6065(11) 1.2101(14) 0.5567(5) 0.054(5) Uani 0.54 1 d DG U P F 1
C2F C 0.6604(9) 1.1376(12) 0.5672(6) 0.056(4) Uani 0.54 1 d DG U P F 1
H2F H 0.689950 1.129920 0.600717 0.068 Uiso 0.54 1 calc R U P F 1
C3F C 0.6701(10) 1.0765(11) 0.5275(8) 0.063(5) Uani 0.54 1 d DG U P F 1
H3F H 0.706122 1.027965 0.534491 0.076 Uiso 0.54 1 calc R U P F 1
C4F C 0.6259(14) 1.0879(15) 0.4774(7) 0.077(6) Uani 0.54 1 d DG U P F 1
H4F H 0.632412 1.047038 0.450812 0.093 Uiso 0.54 1 calc R U P F 1
C5F C 0.5721(13) 1.1604(17) 0.4669(5) 0.077(6) Uani 0.54 1 d DG U P F 1
H5F H 0.542529 1.168066 0.433360 0.093 Uiso 0.54 1 calc R U P F 1
C6F C 0.5624(11) 1.2215(15) 0.5066(6) 0.069(5) Uani 0.54 1 d DG U P F 1
H6F H 0.526356 1.270022 0.499586 0.082 Uiso 0.54 1 calc R U P F 1
I1F' I 0.6103(7) 1.2609(7) 0.6278(4) 0.093(3) Uani 0.34 1 d D U P G 2
C1F' C 0.5937(18) 1.218(3) 0.5505(7) 0.052(7) Uani 0.34 1 d D U P G 2
C2F' C 0.6453(14) 1.155(2) 0.5381(8) 0.047(6) Uani 0.34 1 d D U P G 2
H2F' H 0.689951 1.143373 0.562241 0.056 Uiso 0.34 1 calc R U P G 2
C3F' C 0.6306(18) 1.110(2) 0.4900(10) 0.051(6) Uani 0.34 1 d D U P G 2
H3F' H 0.661319 1.061130 0.483290 0.061 Uiso 0.34 1 calc R U P G 2
C4F' C 0.569(2) 1.140(3) 0.4515(9) 0.057(7) Uani 0.34 1 d D U P G 2
H4F' H 0.558989 1.110935 0.418856 0.068 Uiso 0.34 1 calc R U P G 2
C5F' C 0.5221(18) 1.213(3) 0.4615(8) 0.066(7) Uani 0.34 1 d D U P G 2
H5F' H 0.484054 1.237252 0.434879 0.079 Uiso 0.34 1 calc R U P G 2
C6F' C 0.5331(18) 1.249(3) 0.5119(8) 0.060(7) Uani 0.34 1 d D U P G 2
H6F' H 0.500017 1.294425 0.519746 0.072 Uiso 0.34 1 calc R U P G 2
I1F" I 0.6035(9) 1.1255(13) 0.4618(7) 0.113(5) Uani 0.12 1 d D U P H 3
C1F" C 0.598(3) 1.198(6) 0.5299(18) 0.108(14) Uani 0.12 1 d D U P H 3
C2F" C 0.535(4) 1.252(9) 0.529(3) 0.105(14) Uani 0.12 1 d D U P H 3
H2F" H 0.493662 1.246969 0.500618 0.126 Uiso 0.12 1 calc R U P H 3
C3F" C 0.533(5) 1.314(7) 0.570(3) 0.103(15) Uani 0.12 1 d D U P H 3
H3F" H 0.487969 1.335145 0.575584 0.124 Uiso 0.12 1 calc R U P H 3
C4F" C 0.600(6) 1.344(7) 0.603(4) 0.109(15) Uani 0.12 1 d D U P H 3
H4F" H 0.602974 1.401258 0.621527 0.130 Uiso 0.12 1 calc R U P H 3
C5F" C 0.663(5) 1.286(8) 0.607(4) 0.110(15) Uani 0.12 1 d D U P H 3
H5F" H 0.705584 1.297217 0.632550 0.132 Uiso 0.12 1 calc R U P H 3
C6F" C 0.660(4) 1.210(8) 0.571(2) 0.111(15) Uani 0.12 1 d D U P H 3
H6F" H 0.700443 1.167718 0.574878 0.134 Uiso 0.12 1 calc R U P H 3
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C3A O1A C2A 117.3(8) . . ?
C2A C1A C18A 119.4(9) . . ?
C2A C1A C20A 118.5(9) . . ?
C18A C1A C20A 122.0(9) . . ?
C1A C2A O1A 117.5(9) . . ?
C1A C2A C9A 121.6(10) . . ?
O1A C2A C9A 121.0(10) . . ?
C9A O2A C8A 115.8(8) . . ?
C4A C3A O1A 117.2(9) . . ?
C4A C3A C8A 122.1(10) . . ?
O1A C3A C8A 120.7(9) . . ?
C11A O3A C12A 114.8(9) . . ?
C3A C4A C5A 117.5(11) . . ?
C3A C4A H4A 121.3 . . ?
C5A C4A H4A 121.3 . . ?
C18A O4A C17A 115.6(8) . . ?
C6A C5A C4A 119.1(10) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C5A C6A C7A 123.6(11) . . ?
C5A C6A H6A 118.2 . . ?
C7A C6A H6A 118.2 . . ?
C50A O7A C51A 115.0(9) . . ?
C6A C7A C8A 118.4(11) . . ?
C6A C7A H7A 120.8 . . ?
C8A C7A H7A 120.8 . . ?
C56A O8A C57A 116.2(10) . . ?
O2A C8A C7A 118.2(9) . . ?
O2A C8A C3A 122.6(10) . . ?
C7A C8A C3A 119.2(10) . . ?
C59A O9A C60A 116.1(8) . . ?
O2A C9A C2A 122.3(9) . . ?
O2A C9A C10A 119.1(9) . . ?
C2A C9A C10A 118.6(10) . . ?
C66A O10A C65A 116.3(8) . . ?
C11A C10A C9A 119.7(9) . . ?
C11A C10A C19A 117.5(10) . . ?
C9A C10A C19A 122.8(10) . . ?
O3A C11A C18A 122.6(11) . . ?
O3A C11A C10A 117.3(10) . . ?
C18A C11A C10A 120.1(9) . . ?
C17A C12A C13A 117.8(12) . . ?
C17A C12A O3A 124.0(9) . . ?
C13A C12A O3A 118.2(11) . . ?
C14A C13A C12A 121.0(12) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 121.8(11) . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A H14A 119.1 . . ?
C14A C15A C16A 118.5(12) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C17A C16A C15A 118.0(11) . . ?
C17A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
C16A C17A C12A 122.6(10) . . ?
C16A C17A O4A 116.8(10) . . ?
C12A C17A O4A 120.6(10) . . ?
C11A C18A O4A 122.4(9) . . ?
C11A C18A C1A 120.5(10) . . ?
O4A C18A C1A 117.0(8) . . ?
F1A C19A F3A 106.1(10) . . ?
F1A C19A F2A 109.8(9) . . ?
F3A C19A F2A 101.5(11) . . ?
F1A C19A C10A 112.9(11) . . ?
F3A C19A C10A 115.6(9) . . ?
F2A C19A C10A 110.2(9) . . ?
C28A C20A C21A 119.6(9) . . ?
C28A C20A C1A 121.3(8) . . ?
C21A C20A C1A 119.1(8) . . ?
C22A C21A C20A 119.4(9) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C21A C22A C23A 122.3(9) . . ?
C21A C22A Br1A 115.9(7) . . ?
C23A C22A Br1A 121.8(8) . . ?
C22A C23A C27A 117.5(8) . . ?
C22A C23A C24A 131.2(8) . . ?
C27A C23A C24A 111.3(7) . . ?
C29A C24A C23A 118.1(8) . . ?
C29A C24A C25A 111.6(7) . . ?
C23A C24A C25A 101.3(7) . . ?
C29A C24A H24A 108.5 . . ?
C23A C24A H24A 108.5 . . ?
C25A C24A H24A 108.5 . . ?
C26A C25A C24A 105.5(7) . . ?
C26A C25A H25A 110.6 . . ?
C24A C25A H25A 110.6 . . ?
C26A C25A H25B 110.6 . . ?
C24A C25A H25B 110.6 . . ?
H25A C25A H25B 108.8 . . ?
C27A C26A C42A 114.9(8) . . ?
C27A C26A C35A 114.1(7) . . ?
C42A C26A C35A 100.5(7) . . ?
C27A C26A C25A 101.1(7) . . ?
C42A C26A C25A 113.6(7) . . ?
C35A C26A C25A 113.3(8) . . ?
C23A C27A C28A 121.2(8) . . ?
C23A C27A C26A 110.7(8) . . ?
C28A C27A C26A 127.7(8) . . ?
C20A C28A O5A 118.3(8) . . ?
C20A C28A C27A 119.7(8) . . ?
O5A C28A C27A 122.0(7) . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A C24A 121.0(6) . . ?
C34A C29A C24A 118.9(6) . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C36A C35A C26A 107.1(7) . . ?
C36A C35A H35A 110.3 . . ?
C26A C35A H35A 110.3 . . ?
C36A C35A H35B 110.3 . . ?
C26A C35A H35B 110.3 . . ?
H35A C35A H35B 108.6 . . ?
C43A C36A C37A 117.1(8) . . ?
C43A C36A C35A 112.5(8) . . ?
C37A C36A C35A 102.4(7) . . ?
C43A C36A H36A 108.1 . . ?
C37A C36A H36A 108.1 . . ?
C35A C36A H36A 108.1 . . ?
C38A C37A C42A 117.6(8) . . ?
C38A C37A C36A 132.0(8) . . ?
C42A C37A C36A 110.4(7) . . ?
C39A C38A C37A 121.0(8) . . ?
C39A C38A Br2A 117.2(7) . . ?
C37A C38A Br2A 121.7(7) . . ?
C38A C39A C40A 121.3(8) . . ?
C38A C39A H39A 119.4 . . ?
C40A C39A H39A 119.4 . . ?
C41A C40A C39A 119.2(8) . . ?
C41A C40A C49A 120.3(8) . . ?
C39A C40A C49A 120.3(8) . . ?
O6A C41A C40A 119.7(8) . . ?
O6A C41A C42A 121.8(8) . . ?
C40A C41A C42A 118.5(8) . . ?
C41A C42A C37A 122.4(8) . . ?
C41A C42A C26A 126.6(8) . . ?
C37A C42A C26A 111.0(8) . . ?
C48A C43A C44A 117.8(10) . . ?
C48A C43A C36A 121.0(9) . . ?
C44A C43A C36A 121.2(10) . . ?
C43A C44A C45A 120.4(13) . . ?
C43A C44A H44A 107.2 . . ?
C45A C44A H44A 107.2 . . ?
C43A C44A H44B 107.2 . . ?
C45A C44A H44B 107.2 . . ?
H44A C44A H44B 106.9 . . ?
C46A C45A C44A 120.7(13) . . ?
C46A C45A H45A 119.6 . . ?
C44A C45A H45A 119.6 . . ?
C45A C46A C47A 121.0(12) . . ?
C45A C46A H46A 119.5 . . ?
C47A C46A H46A 119.5 . . ?
C46A C47A C48A 118.7(15) . . ?
C46A C47A H47A 120.6 . . ?
C48A C47A H47A 120.6 . . ?
C43A C48A C47A 121.0(13) . . ?
C43A C48A H48A 119.5 . . ?
C47A C48A H48A 119.5 . . ?
C66A C49A C50A 118.4(9) . . ?
C66A C49A C40A 118.9(8) . . ?
C50A C49A C40A 122.7(10) . . ?
O7A C50A C49A 117.5(9) . . ?
O7A C50A C57A 124.8(9) . . ?
C49A C50A C57A 117.7(11) . . ?
C52A C51A C56A 122.9(11) . . ?
C52A C51A O7A 116.1(11) . . ?
C56A C51A O7A 121.0(11) . . ?
C51A C52A C53A 119.6(14) . . ?
C51A C52A H52A 120.2 . . ?
C53A C52A H52A 120.2 . . ?
C54A C53A C52A 118.0(14) . . ?
C54A C53A H53A 107.8 . . ?
C52A C53A H53A 107.8 . . ?
C54A C53A H53B 107.8 . . ?
C52A C53A H53B 107.8 . . ?
H53A C53A H53B 107.1 . . ?
C53A C54A C55A 122.5(12) . . ?
C53A C54A H54A 118.7 . . ?
C55A C54A H54A 118.7 . . ?
C56A C55A C54A 118.0(14) . . ?
C56A C55A H55A 121.0 . . ?
C54A C55A H55A 121.0 . . ?
O8A C56A C51A 124.6(9) . . ?
O8A C56A C55A 116.4(13) . . ?
C51A C56A C55A 119.0(14) . . ?
C58A C57A O8A 117.6(11) . . ?
C58A C57A C50A 124.2(10) . . ?
O8A C57A C50A 118.2(12) . . ?
C57A C58A C59A 119.3(10) . . ?
C57A C58A C67A 119.1(10) . . ?
C59A C58A C67A 121.6(11) . . ?
O9A C59A C66A 122.2(9) . . ?
O9A C59A C58A 120.5(9) . . ?
C66A C59A C58A 117.2(10) . . ?
O9A C60A C61A 120.4(11) . . ?
O9A C60A C65A 123.0(10) . . ?
C61A C60A C65A 116.6(11) . . ?
C62A C61A C60A 122.8(12) . . ?
C62A C61A H61A 118.6 . . ?
C60A C61A H61A 118.6 . . ?
C61A C62A C63A 118.3(11) . . ?
C61A C62A H62A 120.9 . . ?
C63A C62A H62A 120.9 . . ?
C62A C63A C64A 122.9(11) . . ?
C62A C63A H63A 118.6 . . ?
C64A C63A H63A 118.6 . . ?
C65A C64A C63A 116.5(11) . . ?
C65A C64A H64A 121.7 . . ?
C63A C64A H64A 121.7 . . ?
C64A C65A C60A 122.9(10) . . ?
C64A C65A O10A 117.4(9) . . ?
C60A C65A O10A 119.7(9) . . ?
O10A C66A C49A 115.7(8) . . ?
O10A C66A C59A 121.2(9) . . ?
C49A C66A C59A 123.1(9) . . ?
F4A C67A F5A 114.2(11) . . ?
F4A C67A F6A 100.0(11) . . ?
F5A C67A F6A 104.4(11) . . ?
F4A C67A C58A 112.4(10) . . ?
F5A C67A C58A 110.5(11) . . ?
F6A C67A C58A 114.9(11) . . ?
C18B C1B C2B 118.2(10) . . ?
C18B C1B C20B 121.6(9) . . ?
C2B C1B C20B 120.2(11) . . ?
C2B O1B C3B 116.1(9) . . ?
O1B C2B C1B 117.3(10) . . ?
O1B C2B C9B 123.5(10) . . ?
C1B C2B C9B 119.2(12) . . ?
C9B O2B C8B 117.4(10) . . ?
C11B O3B C12B 116.9(8) . . ?
C4B C3B C8B 121.2(12) . . ?
C4B C3B O1B 118.4(11) . . ?
C8B C3B O1B 120.3(12) . . ?
C3B C4B C5B 118.6(14) . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B H4B 120.7 . . ?
C17B O4B C18B 117.2(8) . . ?
C4B C5B C6B 121.6(15) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C7B C6B C5B 117.5(13) . . ?
C7B C6B H6B 121.3 . . ?
C5B C6B H6B 121.3 . . ?
C6B C7B C8B 122.3(14) . . ?
C6B C7B H7B 118.8 . . ?
C8B C7B H7B 118.8 . . ?
C51B O7B C50B 117.8(9) . . ?
O2B C8B C3B 123.3(11) . . ?
O2B C8B C7B 118.0(12) . . ?
C3B C8B C7B 118.7(14) . . ?
C57B O8B C56B 119.3(9) . . ?
O2B C9B C10B 119.9(10) . . ?
O2B C9B C2B 119.2(13) . . ?
C10B C9B C2B 120.8(10) . . ?
C60B O9B C59B 115.9(9) . . ?
C9B C10B C11B 120.7(10) . . ?
C9B C10B C19B 121.2(11) . . ?
C11B C10B C19B 118.0(12) . . ?
C65B O10B C66B 115.4(8) . . ?
O3B C11B C10B 120.6(9) . . ?
O3B C11B C18B 121.9(10) . . ?
C10B C11B C18B 117.4(11) . . ?
C13B C12B C17B 121.5(13) . . ?
C13B C12B O3B 116.6(11) . . ?
C17B C12B O3B 121.8(11) . . ?
C12B C13B C14B 119.1(13) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B H13B 120.4 . . ?
C15B C14B C13B 119.8(13) . . ?
C15B C14B H14B 120.1 . . ?
C13B C14B H14B 120.1 . . ?
C14B C15B C16B 120.5(12) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C17B C16B C15B 120.2(12) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16B C17B O4B 120.8(10) . . ?
C16B C17B C12B 118.9(12) . . ?
O4B C17B C12B 120.4(10) . . ?
O4B C18B C1B 114.8(9) . . ?
O4B C18B C11B 121.6(10) . . ?
C1B C18B C11B 123.5(10) . . ?
F2B' C19B F1B' 108(2) . . ?
F2B C19B F3B 115(3) . . ?
F2B C19B F1B 102.4(17) . . ?
F3B C19B F1B 106(2) . . ?
F2B' C19B F3B' 101(2) . . ?
F1B' C19B F3B' 112(2) . . ?
F2B' C19B C10B 117.9(14) . . ?
F1B' C19B C10B 109.8(15) . . ?
F2B C19B C10B 112.8(13) . . ?
F3B C19B C10B 107.3(14) . . ?
F1B C19B C10B 113.4(15) . . ?
F3B' C19B C10B 107.1(14) . . ?
C21B C20B C28B 119.6(9) . . ?
C21B C20B C1B 118.9(8) . . ?
C28B C20B C1B 121.5(8) . . ?
C22B C21B C20B 120.7(9) . . ?
C22B C21B H21B 119.7 . . ?
C20B C21B H21B 119.7 . . ?
C23B C22B C21B 121.3(9) . . ?
C23B C22B Br1B 121.0(8) . . ?
C21B C22B Br1B 117.7(7) . . ?
C22B C23B C27B 118.3(9) . . ?
C22B C23B C24B 131.8(9) . . ?
C27B C23B C24B 109.9(8) . . ?
C23B C24B C29B 116.3(9) . . ?
C23B C24B C25B 103.4(8) . . ?
C29B C24B C25B 112.3(8) . . ?
C23B C24B H24B 108.2 . . ?
C29B C24B H24B 108.2 . . ?
C25B C24B H24B 108.2 . . ?
C26B C25B C24B 106.8(7) . . ?
C26B C25B H25C 110.4 . . ?
C24B C25B H25C 110.4 . . ?
C26B C25B H25D 110.4 . . ?
C24B C25B H25D 110.4 . . ?
H25C C25B H25D 108.6 . . ?
C42B C26B C27B 117.4(8) . . ?
C42B C26B C35B 101.2(7) . . ?
C27B C26B C35B 112.0(7) . . ?
C42B C26B C25B 111.5(8) . . ?
C27B C26B C25B 101.9(7) . . ?
C35B C26B C25B 113.5(8) . . ?
C28B C27B C23B 119.7(8) . . ?
C28B C27B C26B 128.5(8) . . ?
C23B C27B C26B 111.7(8) . . ?
C27B C28B O5B 121.4(8) . . ?
C27B C28B C20B 120.5(8) . . ?
O5B C28B C20B 118.0(8) . . ?
C34B C29B C30B 120.5(10) . . ?
C34B C29B C24B 121.9(10) . . ?
C30B C29B C24B 117.6(11) . . ?
C29B C30B C31B 115.5(13) . . ?
C29B C30B H30B 122.3 . . ?
C31B C30B H30B 122.3 . . ?
C32B C31B C30B 123.6(14) . . ?
C32B C31B H31B 118.2 . . ?
C30B C31B H31B 118.2 . . ?
C31B C32B C33B 119.6(12) . . ?
C31B C32B H32B 120.2 . . ?
C33B C32B H32B 120.2 . . ?
C34B C33B C32B 118.5(13) . . ?
C34B C33B H33B 120.7 . . ?
C32B C33B H33B 120.7 . . ?
C29B C34B C33B 121.9(12) . . ?
C29B C34B H34B 119.0 . . ?
C33B C34B H34B 119.0 . . ?
C36B C35B C26B 106.8(7) . . ?
C36B C35B H35C 110.4 . . ?
C26B C35B H35C 110.4 . . ?
C36B C35B H35D 110.4 . . ?
C26B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?
C37B C36B C43B 116.9(8) . . ?
C37B C36B C35B 102.3(7) . . ?
C43B C36B C35B 110.5(8) . . ?
C37B C36B H36B 109.0 . . ?
C43B C36B H36B 109.0 . . ?
C35B C36B H36B 109.0 . . ?
C38B C37B C42B 118.7(9) . . ?
C38B C37B C36B 129.7(9) . . ?
C42B C37B C36B 111.6(8) . . ?
C37B C38B C39B 121.1(9) . . ?
C37B C38B Br2B 122.7(8) . . ?
C39B C38B Br2B 116.2(7) . . ?
C40B C39B C38B 120.0(9) . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 119.0(9) . . ?
C39B C40B C49B 120.5(9) . . ?
C41B C40B C49B 120.4(9) . . ?
O6B C41B C42B 122.7(8) . . ?
O6B C41B C40B 118.1(8) . . ?
C42B C41B C40B 119.2(8) . . ?
C41B C42B C37B 121.7(8) . . ?
C41B C42B C26B 127.2(8) . . ?
C37B C42B C26B 111.1(8) . . ?
C44B C43B C48B 117.6(10) . . ?
C44B C43B C36B 118.5(9) . . ?
C48B C43B C36B 123.7(10) . . ?
C43B C44B C45B 122.2(12) . . ?
C43B C44B H44C 118.9 . . ?
C45B C44B H44C 118.9 . . ?
C46B C45B C44B 117.1(13) . . ?
C46B C45B H45B 121.5 . . ?
C44B C45B H45B 121.5 . . ?
C47B C46B C45B 121.8(11) . . ?
C47B C46B H46B 119.1 . . ?
C45B C46B H46B 119.1 . . ?
C46B C47B C48B 120.9(11) . . ?
C46B C47B H47B 119.6 . . ?
C48B C47B H47B 119.6 . . ?
C43B C48B C47B 120.3(12) . . ?
C43B C48B H48B 119.8 . . ?
C47B C48B H48B 119.8 . . ?
C66B C49B C50B 118.2(10) . . ?
C66B C49B C40B 124.6(11) . . ?
C50B C49B C40B 117.0(9) . . ?
O7B C50B C49B 118.4(9) . . ?
O7B C50B C57B 121.0(11) . . ?
C49B C50B C57B 120.5(10) . . ?
O7B C51B C52B 119.2(10) . . ?
O7B C51B C56B 121.3(10) . . ?
C52B C51B C56B 119.5(11) . . ?
C51B C52B C53B 120.4(11) . . ?
C51B C52B H52B 119.8 . . ?
C53B C52B H52B 119.8 . . ?
C54B C53B C52B 118.5(12) . . ?
C54B C53B H53C 120.8 . . ?
C52B C53B H53C 120.8 . . ?
C55B C54B C53B 121.1(13) . . ?
C55B C54B H54B 119.4 . . ?
C53B C54B H54B 119.4 . . ?
C56B C55B C54B 121.0(12) . . ?
C56B C55B H55B 119.5 . . ?
C54B C55B H55B 119.5 . . ?
C55B C56B O8B 120.7(10) . . ?
C55B C56B C51B 119.5(12) . . ?
O8B C56B C51B 119.8(10) . . ?
O8B C57B C58B 120.5(11) . . ?
O8B C57B C50B 120.6(11) . . ?
C58B C57B C50B 118.9(12) . . ?
C59B C58B C57B 120.3(10) . . ?
C59B C58B C67B 122.7(10) . . ?
C57B C58B C67B 116.8(12) . . ?
C66B C59B C58B 120.8(10) . . ?
C66B C59B O9B 120.2(11) . . ?
C58B C59B O9B 118.9(10) . . ?
C65B C60B O9B 122.5(10) . . ?
C65B C60B C61B 120.5(13) . . ?
O9B C60B C61B 117.0(12) . . ?
C62B C61B C60B 119.3(15) . . ?
C62B C61B H61B 120.3 . . ?
C60B C61B H61B 120.3 . . ?
C61B C62B C63B 121.8(14) . . ?
C61B C62B H62B 119.1 . . ?
C63B C62B H62B 119.1 . . ?
C64B C63B C62B 120.1(15) . . ?
C64B C63B H63B 107.3 . . ?
C62B C63B H63B 107.3 . . ?
C64B C63B H63C 107.3 . . ?
C62B C63B H63C 107.3 . . ?
H63B C63B H63C 106.9 . . ?
C65B C64B C63B 117.4(14) . . ?
C65B C64B H64B 121.3 . . ?
C63B C64B H64B 121.3 . . ?
C64B C65B C60B 120.7(11) . . ?
C64B C65B O10B 117.5(10) . . ?
C60B C65B O10B 121.8(11) . . ?
C59B C66B O10B 124.1(10) . . ?
C59B C66B C49B 121.2(11) . . ?
O10B C66B C49B 114.7(9) . . ?
F5B C67B F6B 107.6(10) . . ?
F5B C67B F4B 107.9(11) . . ?
F6B C67B F4B 107.3(9) . . ?
F5B C67B C58B 111.0(9) . . ?
F6B C67B C58B 114.2(11) . . ?
F4B C67B C58B 108.7(9) . . ?
C6C C1C C2C 118.8(14) . . ?
C6C C1C I1C 122.0(10) . . ?
C2C C1C I1C 119.2(11) . . ?
C1C C2C C3C 117.1(15) . . ?
C1C C2C H2C 121.4 . . ?
C3C C2C H2C 121.4 . . ?
C4C C3C C2C 121.5(15) . . ?
C4C C3C H3C 119.2 . . ?
C2C C3C H3C 119.2 . . ?
C3C C4C C5C 120.2(15) . . ?
C3C C4C H4C 119.9 . . ?
C5C C4C H4C 119.9 . . ?
C6C C5C C4C 119.7(15) . . ?
C6C C5C H5C 120.1 . . ?
C4C C5C H5C 120.1 . . ?
C5C C6C C1C 122.3(13) . . ?
C5C C6C H6C 118.8 . . ?
C1C C6C H6C 118.8 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D I1D 119.6(7) . . ?
C6D C1D I1D 120.4(7) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C2D' C1D' C6D' 120.0 . . ?
C2D' C1D' I1D' 123(2) . . ?
C6D' C1D' I1D' 117(2) . . ?
C1D' C2D' C3D' 120.0 . . ?
C1D' C2D' H2D' 120.0 . . ?
C3D' C2D' H2D' 120.0 . . ?
C4D' C3D' C2D' 120.0 . . ?
C4D' C3D' H3D' 120.0 . . ?
C2D' C3D' H3D' 120.0 . . ?
C3D' C4D' C5D' 120.0 . . ?
C3D' C4D' H4D' 120.0 . . ?
C5D' C4D' H4D' 120.0 . . ?
C6D' C5D' C4D' 120.0 . . ?
C6D' C5D' H5D' 120.0 . . ?
C4D' C5D' H5D' 120.0 . . ?
C5D' C6D' C1D' 120.0 . . ?
C5D' C6D' H6D' 120.0 . . ?
C1D' C6D' H6D' 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E I1E 123.5(7) . . ?
C6E C1E I1E 116.5(7) . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C6E' C1E' C2E' 119.7(11) . . ?
C6E' C1E' I1E' 116.4(12) . . ?
C2E' C1E' I1E' 123.8(13) . . ?
C1E' C2E' C3E' 119.5(11) . . ?
C1E' C2E' H2E' 120.2 . . ?
C3E' C2E' H2E' 120.2 . . ?
C2E' C3E' C4E' 120.6(11) . . ?
C2E' C3E' H3E' 119.7 . . ?
C4E' C3E' H3E' 119.7 . . ?
C5E' C4E' C3E' 119.5(11) . . ?
C5E' C4E' H4E' 120.3 . . ?
C3E' C4E' H4E' 120.3 . . ?
C4E' C5E' C6E' 120.0(12) . . ?
C4E' C5E' H5E' 120.0 . . ?
C6E' C5E' H5E' 120.0 . . ?
C1E' C6E' C5E' 120.0(12) . . ?
C1E' C6E' H6E' 120.0 . . ?
C5E' C6E' H6E' 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F I1F 117.1(8) . . ?
C6F C1F I1F 122.8(8) . . ?
C1F C2F C3F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C2F' C1F' C6F' 120.0(9) . . ?
C2F' C1F' I1F' 117.6(11) . . ?
C6F' C1F' I1F' 122.4(11) . . ?
C3F' C2F' C1F' 120.1(11) . . ?
C3F' C2F' H2F' 120.0 . . ?
C1F' C2F' H2F' 120.0 . . ?
C2F' C3F' C4F' 119.2(11) . . ?
C2F' C3F' H3F' 120.4 . . ?
C4F' C3F' H3F' 120.4 . . ?
C5F' C4F' C3F' 120.7(11) . . ?
C5F' C4F' H4F' 119.7 . . ?
C3F' C4F' H4F' 119.7 . . ?
C4F' C5F' C6F' 119.1(11) . . ?
C4F' C5F' H5F' 120.4 . . ?
C6F' C5F' H5F' 120.4 . . ?
C1F' C6F' C5F' 119.8(10) . . ?
C1F' C6F' H6F' 120.1 . . ?
C5F' C6F' H6F' 120.1 . . ?
C6F" C1F" C2F" 119.5(11) . . ?
C6F" C1F" I1F" 122.2(15) . . ?
C2F" C1F" I1F" 117.0(14) . . ?
C3F" C2F" C1F" 119.5(13) . . ?
C3F" C2F" H2F" 120.3 . . ?
C1F" C2F" H2F" 120.3 . . ?
C2F" C3F" C4F" 118.4(15) . . ?
C2F" C3F" H3F" 120.8 . . ?
C4F" C3F" H3F" 120.8 . . ?
C5F" C4F" C3F" 119.1(14) . . ?
C5F" C4F" H4F" 120.4 . . ?
C3F" C4F" H4F" 120.4 . . ?
C6F" C5F" C4F" 119.0(12) . . ?
C6F" C5F" H5F" 120.5 . . ?
C4F" C5F" H5F" 120.5 . . ?
C1F" C6F" C5F" 120.1(12) . . ?
C1F" C6F" H6F" 119.9 . . ?
C5F" C6F" H6F" 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C3A 1.367(12) . ?
O1A C2A 1.377(13) . ?
C1A C2A 1.372(15) . ?
C1A C18A 1.391(14) . ?
C1A C20A 1.517(13) . ?
Br1A C22A 1.933(9) . ?
F1A C19A 1.300(13) . ?
C2A C9A 1.396(14) . ?
O2A C9A 1.369(13) . ?
O2A C8A 1.373(13) . ?
Br2A C38A 1.899(8) . ?
F2A C19A 1.341(14) . ?
C3A C4A 1.337(14) . ?
C3A C8A 1.400(14) . ?
O3A C11A 1.360(12) . ?
O3A C12A 1.394(15) . ?
F3A C19A 1.339(15) . ?
F4A C67A 1.292(15) . ?
C4A C5A 1.452(17) . ?
C4A H4A 0.9300 . ?
O4A C18A 1.387(13) . ?
O4A C17A 1.397(12) . ?
O5A C28A 1.369(10) . ?
F5A C67A 1.302(16) . ?
C5A C6A 1.328(16) . ?
C5A H5A 0.9300 . ?
O6A C41A 1.375(10) . ?
F6A C67A 1.363(16) . ?
C6A C7A 1.355(15) . ?
C6A H6A 0.9300 . ?
O7A C50A 1.372(14) . ?
O7A C51A 1.394(13) . ?
C7A C8A 1.388(16) . ?
C7A H7A 0.9300 . ?
O8A C56A 1.368(17) . ?
O8A C57A 1.406(13) . ?
O9A C59A 1.358(14) . ?
O9A C60A 1.369(14) . ?
C9A C10A 1.405(15) . ?
O10A C66A 1.365(11) . ?
O10A C65A 1.426(12) . ?
C10A C11A 1.397(17) . ?
C10A C19A 1.506(15) . ?
C11A C18A 1.380(15) . ?
C12A C17A 1.364(16) . ?
C12A C13A 1.389(15) . ?
C13A C14A 1.324(17) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.364(17) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.419(16) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.357(16) . ?
C16A H16A 0.9300 . ?
C20A C28A 1.363(12) . ?
C20A C21A 1.413(13) . ?
C21A C22A 1.363(15) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.384(13) . ?
C23A C27A 1.392(12) . ?
C23A C24A 1.517(13) . ?
C24A C29A 1.503(11) . ?
C24A C25A 1.559(12) . ?
C24A H24A 0.9800 . ?
C25A C26A 1.557(13) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.515(12) . ?
C26A C42A 1.547(12) . ?
C26A C35A 1.554(12) . ?
C27A C28A 1.399(12) . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9300 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9300 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9300 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9300 . ?
C35A C36A 1.535(12) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A C43A 1.502(13) . ?
C36A C37A 1.519(13) . ?
C36A H36A 0.9800 . ?
C37A C38A 1.387(13) . ?
C37A C42A 1.399(12) . ?
C38A C39A 1.365(14) . ?
C39A C40A 1.401(12) . ?
C39A H39A 0.9300 . ?
C40A C41A 1.390(12) . ?
C40A C49A 1.479(13) . ?
C41A C42A 1.393(13) . ?
C43A C48A 1.361(18) . ?
C43A C44A 1.375(14) . ?
C44A C45A 1.393(17) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C45A C46A 1.33(2) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.34(2) . ?
C46A H46A 0.9300 . ?
C47A C48A 1.424(16) . ?
C47A H47A 0.9300 . ?
C48A H48A 0.9300 . ?
C49A C66A 1.391(15) . ?
C49A C50A 1.399(14) . ?
C50A C57A 1.421(15) . ?
C51A C52A 1.356(18) . ?
C51A C56A 1.374(18) . ?
C52A C53A 1.435(16) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.36(2) . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C54A C55A 1.42(2) . ?
C54A H54A 0.9300 . ?
C55A C56A 1.413(15) . ?
C55A H55A 0.9300 . ?
C57A C58A 1.333(17) . ?
C58A C59A 1.420(16) . ?
C58A C67A 1.497(14) . ?
C59A C66A 1.412(14) . ?
C60A C61A 1.381(16) . ?
C60A C65A 1.392(15) . ?
C61A C62A 1.346(19) . ?
C61A H61A 0.9300 . ?
C62A C63A 1.356(17) . ?
C62A H62A 0.9300 . ?
C63A C64A 1.391(15) . ?
C63A H63A 0.9300 . ?
C64A C65A 1.358(16) . ?
C64A H64A 0.9300 . ?
C1B C18B 1.393(16) . ?
C1B C2B 1.406(15) . ?
C1B C20B 1.500(14) . ?
Br1B C22B 1.908(10) . ?
O1B C2B 1.356(14) . ?
O1B C3B 1.405(13) . ?
F1B C19B 1.37(3) . ?
F2B C19B 1.26(2) . ?
F3B C19B 1.27(2) . ?
F1B' C19B 1.26(2) . ?
F2B' C19B 1.24(2) . ?
F3B' C19B 1.46(2) . ?
C2B C9B 1.423(16) . ?
Br2B C38B 1.914(9) . ?
O2B C9B 1.371(15) . ?
O2B C8B 1.374(17) . ?
O3B C11B 1.337(14) . ?
O3B C12B 1.405(15) . ?
C3B C4B 1.344(18) . ?
C3B C8B 1.378(17) . ?
F4B C67B 1.358(13) . ?
C4B C5B 1.392(18) . ?
C4B H4B 0.9300 . ?
O4B C17B 1.376(14) . ?
O4B C18B 1.381(12) . ?
F5B C67B 1.318(15) . ?
C5B C6B 1.40(2) . ?
C5B H5B 0.9300 . ?
O5B C28B 1.384(10) . ?
F6B C67B 1.331(15) . ?
C6B C7B 1.33(2) . ?
C6B H6B 0.9300 . ?
O6B C41B 1.379(11) . ?
C7B C8B 1.397(17) . ?
C7B H7B 0.9300 . ?
O7B C51B 1.361(13) . ?
O7B C50B 1.388(13) . ?
O8B C57B 1.354(15) . ?
O8B C56B 1.380(15) . ?
C9B C10B 1.389(18) . ?
O9B C60B 1.396(15) . ?
O9B C59B 1.403(14) . ?
C10B C11B 1.401(17) . ?
C10B C19B 1.516(16) . ?
O10B C65B 1.382(13) . ?
O10B C66B 1.384(14) . ?
C11B C18B 1.403(14) . ?
C12B C13B 1.362(18) . ?
C12B C17B 1.398(15) . ?
C13B C14B 1.40(2) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.334(19) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.428(18) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.335(17) . ?
C16B H16B 0.9300 . ?
C20B C21B 1.385(13) . ?
C20B C28B 1.385(12) . ?
C21B C22B 1.383(15) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.369(14) . ?
C23B C27B 1.440(12) . ?
C23B C24B 1.497(14) . ?
C24B C29B 1.508(13) . ?
C24B C25B 1.566(13) . ?
C24B H24B 0.9800 . ?
C25B C26B 1.557(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B C42B 1.505(12) . ?
C26B C27B 1.506(12) . ?
C26B C35B 1.553(13) . ?
C27B C28B 1.383(13) . ?
C29B C34B 1.334(16) . ?
C29B C30B 1.418(18) . ?
C30B C31B 1.421(18) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.31(2) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.40(2) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.391(16) . ?
C33B H33B 0.9300 . ?
C34B H34B 0.9300 . ?
C35B C36B 1.549(13) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B C37B 1.487(14) . ?
C36B C43B 1.517(13) . ?
C36B H36B 0.9800 . ?
C37B C38B 1.369(15) . ?
C37B C42B 1.398(13) . ?
C38B C39B 1.405(15) . ?
C39B C40B 1.403(13) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.406(13) . ?
C40B C49B 1.454(15) . ?
C41B C42B 1.395(14) . ?
C43B C44B 1.364(16) . ?
C43B C48B 1.386(14) . ?
C44B C45B 1.407(17) . ?
C44B H44C 0.9300 . ?
C45B C46B 1.38(2) . ?
C45B H45B 0.9300 . ?
C46B C47B 1.318(19) . ?
C46B H46B 0.9300 . ?
C47B C48B 1.389(17) . ?
C47B H47B 0.9300 . ?
C48B H48B 0.9300 . ?
C49B C66B 1.395(15) . ?
C49B C50B 1.399(17) . ?
C50B C57B 1.412(16) . ?
C51B C52B 1.366(16) . ?
C51B C56B 1.425(15) . ?
C52B C53B 1.392(16) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.377(18) . ?
C53B H53C 0.9300 . ?
C54B C55B 1.38(2) . ?
C54B H54B 0.9300 . ?
C55B C56B 1.327(18) . ?
C55B H55B 0.9300 . ?
C57B C58B 1.389(17) . ?
C58B C59B 1.371(17) . ?
C58B C67B 1.553(15) . ?
C59B C66B 1.369(15) . ?
C60B C65B 1.375(17) . ?
C60B C61B 1.403(17) . ?
C61B C62B 1.27(2) . ?
C61B H61B 0.9300 . ?
C62B C63B 1.42(2) . ?
C62B H62B 0.9300 . ?
C63B C64B 1.383(18) . ?
C63B H63B 0.9700 . ?
C63B H63C 0.9700 . ?
C64B C65B 1.368(18) . ?
C64B H64B 0.9300 . ?
I1C C1C 2.059(14) . ?
C1C C6C 1.38(2) . ?
C1C C2C 1.404(19) . ?
C2C C3C 1.45(2) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.34(2) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.379(19) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.37(2) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
I1D C1D 2.120(10) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9300 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9300 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?
I1D' C1D' 2.09(3) . ?
C1D' C2D' 1.3900 . ?
C1D' C6D' 1.3900 . ?
C2D' C3D' 1.3900 . ?
C2D' H2D' 0.9300 . ?
C3D' C4D' 1.3900 . ?
C3D' H3D' 0.9300 . ?
C4D' C5D' 1.3900 . ?
C4D' H4D' 0.9300 . ?
C5D' C6D' 1.3900 . ?
C5D' H5D' 0.9300 . ?
C6D' H6D' 0.9300 . ?
I1E C1E 2.106(11) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9300 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9300 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9300 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9300 . ?
C6E H6E 0.9300 . ?
I1E' C1E' 2.104(13) . ?
C1E' C6E' 1.390(8) . ?
C1E' C2E' 1.390(8) . ?
C2E' C3E' 1.391(8) . ?
C2E' H2E' 0.9300 . ?
C3E' C4E' 1.392(8) . ?
C3E' H3E' 0.9300 . ?
C4E' C5E' 1.388(8) . ?
C4E' H4E' 0.9300 . ?
C5E' C6E' 1.392(8) . ?
C5E' H5E' 0.9300 . ?
C6E' H6E' 0.9300 . ?
I1F C1F 2.085(11) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9300 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9300 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9300 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9300 . ?
C6F H6F 0.9300 . ?
I1F' C1F' 2.081(12) . ?
C1F' C2F' 1.388(8) . ?
C1F' C6F' 1.392(8) . ?
C2F' C3F' 1.382(8) . ?
C2F' H2F' 0.9300 . ?
C3F' C4F' 1.396(8) . ?
C3F' H3F' 0.9300 . ?
C4F' C5F' 1.393(8) . ?
C4F' H4F' 0.9300 . ?
C5F' C6F' 1.393(8) . ?
C5F' H5F' 0.9300 . ?
C6F' H6F' 0.9300 . ?
I1F" C1F" 2.084(13) . ?
C1F" C6F" 1.391(8) . ?
C1F" C2F" 1.392(8) . ?
C2F" C3F" 1.389(9) . ?
C2F" H2F" 0.9300 . ?
C3F" C4F" 1.396(9) . ?
C3F" H3F" 0.9300 . ?
C4F" C5F" 1.394(9) . ?
C4F" H4F" 0.9300 . ?
C5F" C6F" 1.392(8) . ?
C5F" H5F" 0.9300 . ?
C6F" H6F" 0.9300 . ?
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
C18A C1A C2A O1A 179.1(8) . . . . ?
C20A C1A C2A O1A 1.7(12) . . . . ?
C18A C1A C2A C9A -1.6(13) . . . . ?
C20A C1A C2A C9A -179.0(8) . . . . ?
C3A O1A C2A C1A 175.1(8) . . . . ?
C3A O1A C2A C9A -4.2(13) . . . . ?
C2A O1A C3A C4A -175.8(9) . . . . ?
C2A O1A C3A C8A 5.8(12) . . . . ?
O1A C3A C4A C5A 180.0(8) . . . . ?
C8A C3A C4A C5A -1.7(15) . . . . ?
C3A C4A C5A C6A 1.3(15) . . . . ?
C4A C5A C6A C7A 0.5(17) . . . . ?
C5A C6A C7A C8A -1.8(18) . . . . ?
C9A O2A C8A C7A 175.8(9) . . . . ?
C9A O2A C8A C3A -3.5(13) . . . . ?
C6A C7A C8A O2A -178.0(9) . . . . ?
C6A C7A C8A C3A 1.4(15) . . . . ?
C4A C3A C8A O2A 179.7(9) . . . . ?
O1A C3A C8A O2A -2.0(14) . . . . ?
C4A C3A C8A C7A 0.4(15) . . . . ?
O1A C3A C8A C7A 178.7(9) . . . . ?
C8A O2A C9A C2A 5.2(12) . . . . ?
C8A O2A C9A C10A -175.2(9) . . . . ?
C1A C2A C9A O2A 179.3(8) . . . . ?
O1A C2A C9A O2A -1.4(14) . . . . ?
C1A C2A C9A C10A -0.4(14) . . . . ?
O1A C2A C9A C10A 178.9(9) . . . . ?
O2A C9A C10A C11A -178.5(9) . . . . ?
C2A C9A C10A C11A 1.1(15) . . . . ?
O2A C9A C10A C19A -1.0(15) . . . . ?
C2A C9A C10A C19A 178.6(9) . . . . ?
C12A O3A C11A C18A 0.6(14) . . . . ?
C12A O3A C11A C10A -179.2(9) . . . . ?
C9A C10A C11A O3A 180.0(9) . . . . ?
C19A C10A C11A O3A 2.3(14) . . . . ?
C9A C10A C11A C18A 0.1(15) . . . . ?
C19A C10A C11A C18A -177.5(10) . . . . ?
C11A O3A C12A C17A -1.6(13) . . . . ?
C11A O3A C12A C13A 178.2(9) . . . . ?
C17A C12A C13A C14A 0.2(15) . . . . ?
O3A C12A C13A C14A -179.6(9) . . . . ?
C12A C13A C14A C15A 3.1(17) . . . . ?
C13A C14A C15A C16A -4.1(17) . . . . ?
C14A C15A C16A C17A 1.9(16) . . . . ?
C15A C16A C17A C12A 1.4(16) . . . . ?
C15A C16A C17A O4A 178.2(9) . . . . ?
C13A C12A C17A C16A -2.5(15) . . . . ?
O3A C12A C17A C16A 177.3(9) . . . . ?
C13A C12A C17A O4A -179.2(9) . . . . ?
O3A C12A C17A O4A 0.6(15) . . . . ?
C18A O4A C17A C16A -175.5(8) . . . . ?
C18A O4A C17A C12A 1.4(13) . . . . ?
O3A C11A C18A O4A 1.4(15) . . . . ?
C10A C11A C18A O4A -178.7(9) . . . . ?
O3A C11A C18A C1A 178.0(9) . . . . ?
C10A C11A C18A C1A -2.1(15) . . . . ?
C17A O4A C18A C11A -2.4(13) . . . . ?
C17A O4A C18A C1A -179.1(8) . . . . ?
C2A C1A C18A C11A 2.8(13) . . . . ?
C20A C1A C18A C11A -179.9(9) . . . . ?
C2A C1A C18A O4A 179.6(8) . . . . ?
C20A C1A C18A O4A -3.1(12) . . . . ?
C11A C10A C19A F1A 58.9(14) . . . . ?
C9A C10A C19A F1A -118.7(12) . . . . ?
C11A C10A C19A F3A -178.6(10) . . . . ?
C9A C10A C19A F3A 3.8(16) . . . . ?
C11A C10A C19A F2A -64.3(14) . . . . ?
C9A C10A C19A F2A 118.1(12) . . . . ?
C2A C1A C20A C28A -77.0(12) . . . . ?
C18A C1A C20A C28A 105.7(10) . . . . ?
C2A C1A C20A C21A 100.4(11) . . . . ?
C18A C1A C20A C21A -76.9(12) . . . . ?
C28A C20A C21A C22A 1.8(17) . . . . ?
C1A C20A C21A C22A -175.7(10) . . . . ?
C20A C21A C22A C23A 1.1(19) . . . . ?
C20A C21A C22A Br1A -176.7(9) . . . . ?
C21A C22A C23A C27A -0.5(17) . . . . ?
Br1A C22A C23A C27A 177.1(8) . . . . ?
C21A C22A C23A C24A 179.4(11) . . . . ?
Br1A C22A C23A C24A -2.9(17) . . . . ?
C22A C23A C24A C29A -41.8(15) . . . . ?
C27A C23A C24A C29A 138.1(8) . . . . ?
C22A C23A C24A C25A -164.0(11) . . . . ?
C27A C23A C24A C25A 16.0(10) . . . . ?
C29A C24A C25A C26A -155.6(7) . . . . ?
C23A C24A C25A C26A -29.1(9) . . . . ?
C24A C25A C26A C27A 31.2(9) . . . . ?
C24A C25A C26A C42A 154.9(7) . . . . ?
C24A C25A C26A C35A -91.3(8) . . . . ?
C22A C23A C27A C28A -2.8(14) . . . . ?
C24A C23A C27A C28A 177.2(8) . . . . ?
C22A C23A C27A C26A -176.1(9) . . . . ?
C24A C23A C27A C26A 3.9(11) . . . . ?
C42A C26A C27A C23A -144.7(8) . . . . ?
C35A C26A C27A C23A 99.9(9) . . . . ?
C25A C26A C27A C23A -22.0(10) . . . . ?
C42A C26A C27A C28A 42.5(13) . . . . ?
C35A C26A C27A C28A -72.9(12) . . . . ?
C25A C26A C27A C28A 165.2(9) . . . . ?
C21A C20A C28A O5A 177.6(9) . . . . ?
C1A C20A C28A O5A -5.0(13) . . . . ?
C21A C20A C28A C27A -5.1(14) . . . . ?
C1A C20A C28A C27A 172.3(9) . . . . ?
C23A C27A C28A C20A 5.7(14) . . . . ?
C26A C27A C28A C20A 177.7(9) . . . . ?
C23A C27A C28A O5A -177.0(8) . . . . ?
C26A C27A C28A O5A -5.0(14) . . . . ?
C23A C24A C29A C30A 136.6(7) . . . . ?
C25A C24A C29A C30A -106.7(8) . . . . ?
C23A C24A C29A C34A -41.2(10) . . . . ?
C25A C24A C29A C34A 75.5(9) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
C24A C29A C30A C31A -177.8(8) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
C24A C29A C34A C33A 177.9(7) . . . . ?
C27A C26A C35A C36A 151.3(8) . . . . ?
C42A C26A C35A C36A 27.8(9) . . . . ?
C25A C26A C35A C36A -93.7(8) . . . . ?
C26A C35A C36A C43A -155.0(8) . . . . ?
C26A C35A C36A C37A -28.5(9) . . . . ?
C43A C36A C37A C38A -39.6(15) . . . . ?
C35A C36A C37A C38A -163.2(10) . . . . ?
C43A C36A C37A C42A 141.4(9) . . . . ?
C35A C36A C37A C42A 17.8(10) . . . . ?
C42A C37A C38A C39A -0.4(14) . . . . ?
C36A C37A C38A C39A -179.3(10) . . . . ?
C42A C37A C38A Br2A 175.4(7) . . . . ?
C36A C37A C38A Br2A -3.4(15) . . . . ?
C37A C38A C39A C40A 0.6(15) . . . . ?
Br2A C38A C39A C40A -175.4(7) . . . . ?
C38A C39A C40A C41A 0.7(15) . . . . ?
C38A C39A C40A C49A -173.4(9) . . . . ?
C39A C40A C41A O6A 178.6(8) . . . . ?
C49A C40A C41A O6A -7.3(13) . . . . ?
C39A C40A C41A C42A -2.1(13) . . . . ?
C49A C40A C41A C42A 172.0(9) . . . . ?
O6A C41A C42A C37A -178.4(8) . . . . ?
C40A C41A C42A C37A 2.3(13) . . . . ?
O6A C41A C42A C26A -0.3(14) . . . . ?
C40A C41A C42A C26A -179.6(8) . . . . ?
C38A C37A C42A C41A -1.1(14) . . . . ?
C36A C37A C42A C41A 178.0(8) . . . . ?
C38A C37A C42A C26A -179.4(8) . . . . ?
C36A C37A C42A C26A -0.3(10) . . . . ?
C27A C26A C42A C41A 41.7(12) . . . . ?
C35A C26A C42A C41A 164.7(9) . . . . ?
C25A C26A C42A C41A -74.0(11) . . . . ?
C27A C26A C42A C37A -140.0(8) . . . . ?
C35A C26A C42A C37A -17.0(9) . . . . ?
C25A C26A C42A C37A 104.3(9) . . . . ?
C37A C36A C43A C48A -63.0(13) . . . . ?
C35A C36A C43A C48A 55.3(12) . . . . ?
C37A C36A C43A C44A 119.4(10) . . . . ?
C35A C36A C43A C44A -122.3(10) . . . . ?
C48A C43A C44A C45A 0.5(16) . . . . ?
C36A C43A C44A C45A 178.1(10) . . . . ?
C43A C44A C45A C46A -4.9(18) . . . . ?
C44A C45A C46A C47A 8(2) . . . . ?
C45A C46A C47A C48A -7(2) . . . . ?
C44A C43A C48A C47A 0.6(17) . . . . ?
C36A C43A C48A C47A -177.0(10) . . . . ?
C46A C47A C48A C43A 2.4(19) . . . . ?
C41A C40A C49A C66A -83.8(12) . . . . ?
C39A C40A C49A C66A 90.3(11) . . . . ?
C41A C40A C49A C50A 98.1(11) . . . . ?
C39A C40A C49A C50A -87.8(12) . . . . ?
C51A O7A C50A C49A 175.6(8) . . . . ?
C51A O7A C50A C57A -2.8(13) . . . . ?
C66A C49A C50A O7A -179.1(8) . . . . ?
C40A C49A C50A O7A -1.0(13) . . . . ?
C66A C49A C50A C57A -0.6(13) . . . . ?
C40A C49A C50A C57A 177.5(8) . . . . ?
C50A O7A C51A C52A -176.8(8) . . . . ?
C50A O7A C51A C56A 3.8(13) . . . . ?
C56A C51A C52A C53A -1.1(17) . . . . ?
O7A C51A C52A C53A 179.5(10) . . . . ?
C51A C52A C53A C54A 1.7(18) . . . . ?
C52A C53A C54A C55A -1(2) . . . . ?
C53A C54A C55A C56A -0.4(19) . . . . ?
C57A O8A C56A C51A -3.6(15) . . . . ?
C57A O8A C56A C55A 176.7(9) . . . . ?
C52A C51A C56A O8A 179.9(10) . . . . ?
O7A C51A C56A O8A -0.7(16) . . . . ?
C52A C51A C56A C55A -0.4(16) . . . . ?
O7A C51A C56A C55A 179.0(9) . . . . ?
C54A C55A C56A O8A -179.2(10) . . . . ?
C54A C55A C56A C51A 1.1(16) . . . . ?
C56A O8A C57A C58A -175.6(9) . . . . ?
C56A O8A C57A C50A 4.4(14) . . . . ?
O7A C50A C57A C58A 178.7(9) . . . . ?
C49A C50A C57A C58A 0.3(15) . . . . ?
O7A C50A C57A O8A -1.3(14) . . . . ?
C49A C50A C57A O8A -179.7(9) . . . . ?
O8A C57A C58A C59A 178.6(9) . . . . ?
C50A C57A C58A C59A -1.4(16) . . . . ?
O8A C57A C58A C67A -1.0(15) . . . . ?
C50A C57A C58A C67A 178.9(10) . . . . ?
C60A O9A C59A C66A 11.5(14) . . . . ?
C60A O9A C59A C58A -167.0(9) . . . . ?
C57A C58A C59A O9A -178.8(9) . . . . ?
C67A C58A C59A O9A 0.9(16) . . . . ?
C57A C58A C59A C66A 2.7(15) . . . . ?
C67A C58A C59A C66A -177.7(10) . . . . ?
C59A O9A C60A C61A 172.7(9) . . . . ?
C59A O9A C60A C65A -11.0(14) . . . . ?
O9A C60A C61A C62A 178.3(9) . . . . ?
C65A C60A C61A C62A 1.7(14) . . . . ?
C60A C61A C62A C63A 1.0(15) . . . . ?
C61A C62A C63A C64A -3.0(15) . . . . ?
C62A C63A C64A C65A 2.0(15) . . . . ?
C63A C64A C65A C60A 0.9(14) . . . . ?
C63A C64A C65A O10A -179.7(8) . . . . ?
O9A C60A C65A C64A -179.2(9) . . . . ?
C61A C60A C65A C64A -2.7(14) . . . . ?
O9A C60A C65A O10A 1.5(14) . . . . ?
C61A C60A C65A O10A 177.9(8) . . . . ?
C66A O10A C65A C64A -171.7(9) . . . . ?
C66A O10A C65A C60A 7.7(12) . . . . ?
C65A O10A C66A C49A 171.9(8) . . . . ?
C65A O10A C66A C59A -7.3(14) . . . . ?
C50A C49A C66A O10A -177.1(8) . . . . ?
C40A C49A C66A O10A 4.7(13) . . . . ?
C50A C49A C66A C59A 2.1(14) . . . . ?
C40A C49A C66A C59A -176.1(9) . . . . ?
O9A C59A C66A O10A -2.5(15) . . . . ?
C58A C59A C66A O10A 176.0(9) . . . . ?
O9A C59A C66A C49A 178.4(9) . . . . ?
C58A C59A C66A C49A -3.1(15) . . . . ?
C57A C58A C67A F4A -60.4(16) . . . . ?
C59A C58A C67A F4A 120.0(13) . . . . ?
C57A C58A C67A F5A 68.5(14) . . . . ?
C59A C58A C67A F5A -111.2(13) . . . . ?
C57A C58A C67A F6A -173.7(11) . . . . ?
C59A C58A C67A F6A 6.6(17) . . . . ?
C3B O1B C2B C1B -178.1(8) . . . . ?
C3B O1B C2B C9B 2.9(14) . . . . ?
C18B C1B C2B O1B 179.0(8) . . . . ?
C20B C1B C2B O1B -1.2(13) . . . . ?
C18B C1B C2B C9B -2.0(14) . . . . ?
C20B C1B C2B C9B 177.8(9) . . . . ?
C2B O1B C3B C4B 178.1(9) . . . . ?
C2B O1B C3B C8B -4.0(14) . . . . ?
C8B C3B C4B C5B -1.0(16) . . . . ?
O1B C3B C4B C5B 176.9(9) . . . . ?
C3B C4B C5B C6B 0.9(17) . . . . ?
C4B C5B C6B C7B -1.8(17) . . . . ?
C5B C6B C7B C8B 2.8(18) . . . . ?
C9B O2B C8B C3B 2.7(15) . . . . ?
C9B O2B C8B C7B 179.9(9) . . . . ?
C4B C3B C8B O2B 179.2(10) . . . . ?
O1B C3B C8B O2B 1.2(15) . . . . ?
C4B C3B C8B C7B 2.0(16) . . . . ?
O1B C3B C8B C7B -175.9(9) . . . . ?
C6B C7B C8B O2B 179.7(11) . . . . ?
C6B C7B C8B C3B -3.0(17) . . . . ?
C8B O2B C9B C10B 177.2(9) . . . . ?
C8B O2B C9B C2B -3.7(14) . . . . ?
O1B C2B C9B O2B 0.9(15) . . . . ?
C1B C2B C9B O2B -178.0(9) . . . . ?
O1B C2B C9B C10B 180.0(9) . . . . ?
C1B C2B C9B C10B 1.1(15) . . . . ?
O2B C9B C10B C11B 176.7(9) . . . . ?
C2B C9B C10B C11B -2.3(16) . . . . ?
O2B C9B C10B C19B -2.0(16) . . . . ?
C2B C9B C10B C19B 179.0(10) . . . . ?
C12B O3B C11B C10B -176.1(9) . . . . ?
C12B O3B C11B C18B 1.7(14) . . . . ?
C9B C10B C11B O3B -177.7(9) . . . . ?
C19B C10B C11B O3B 1.1(15) . . . . ?
C9B C10B C11B C18B 4.4(15) . . . . ?
C19B C10B C11B C18B -176.8(10) . . . . ?
C11B O3B C12B C13B 177.1(9) . . . . ?
C11B O3B C12B C17B -1.4(14) . . . . ?
C17B C12B C13B C14B 0.4(18) . . . . ?
O3B C12B C13B C14B -178.0(10) . . . . ?
C12B C13B C14B C15B -0.6(19) . . . . ?
C13B C14B C15B C16B 0.2(18) . . . . ?
C14B C15B C16B C17B 0.4(18) . . . . ?
C15B C16B C17B O4B -179.8(9) . . . . ?
C15B C16B C17B C12B -0.5(17) . . . . ?
C18B O4B C17B C16B -175.5(10) . . . . ?
C18B O4B C17B C12B 5.2(13) . . . . ?
C13B C12B C17B C16B 0.1(17) . . . . ?
O3B C12B C17B C16B 178.5(10) . . . . ?
C13B C12B C17B O4B 179.5(10) . . . . ?
O3B C12B C17B O4B -2.2(15) . . . . ?
C17B O4B C18B C1B 179.6(8) . . . . ?
C17B O4B C18B C11B -5.0(13) . . . . ?
C2B C1B C18B O4B 179.7(8) . . . . ?
C20B C1B C18B O4B 0.0(13) . . . . ?
C2B C1B C18B C11B 4.4(14) . . . . ?
C20B C1B C18B C11B -175.3(9) . . . . ?
O3B C11B C18B O4B 1.5(15) . . . . ?
C10B C11B C18B O4B 179.4(9) . . . . ?
O3B C11B C18B C1B 176.5(9) . . . . ?
C10B C11B C18B C1B -5.6(15) . . . . ?
C9B C10B C19B F2B' 177(2) . . . . ?
C11B C10B C19B F2B' -2(3) . . . . ?
C9B C10B C19B F1B' -59(3) . . . . ?
C11B C10B C19B F1B' 122(2) . . . . ?
C9B C10B C19B F2B -123(2) . . . . ?
C11B C10B C19B F2B 58(2) . . . . ?
C9B C10B C19B F3B 110(2) . . . . ?
C11B C10B C19B F3B -69(3) . . . . ?
C9B C10B C19B F1B -7(2) . . . . ?
C11B C10B C19B F1B 174.1(15) . . . . ?
C9B C10B C19B F3B' 63.2(17) . . . . ?
C11B C10B C19B F3B' -115.5(15) . . . . ?
C18B C1B C20B C21B 104.2(11) . . . . ?
C2B C1B C20B C21B -75.5(13) . . . . ?
C18B C1B C20B C28B -75.8(13) . . . . ?
C2B C1B C20B C28B 104.5(11) . . . . ?
C28B C20B C21B C22B 0.6(16) . . . . ?
C1B C20B C21B C22B -179.4(10) . . . . ?
C20B C21B C22B C23B 0.6(17) . . . . ?
C20B C21B C22B Br1B -175.9(8) . . . . ?
C21B C22B C23B C27B -2.0(16) . . . . ?
Br1B C22B C23B C27B 174.3(7) . . . . ?
C21B C22B C23B C24B -179.4(10) . . . . ?
Br1B C22B C23B C24B -3.1(16) . . . . ?
C22B C23B C24B C29B -45.7(16) . . . . ?
C27B C23B C24B C29B 136.7(9) . . . . ?
C22B C23B C24B C25B -169.3(11) . . . . ?
C27B C23B C24B C25B 13.1(10) . . . . ?
C23B C24B C25B C26B -23.6(10) . . . . ?
C29B C24B C25B C26B -149.7(9) . . . . ?
C24B C25B C26B C42B 150.6(8) . . . . ?
C24B C25B C26B C27B 24.6(10) . . . . ?
C24B C25B C26B C35B -95.9(9) . . . . ?
C22B C23B C27B C28B 2.2(14) . . . . ?
C24B C23B C27B C28B -179.8(8) . . . . ?
C22B C23B C27B C26B -175.4(9) . . . . ?
C24B C23B C27B C26B 2.6(11) . . . . ?
C42B C26B C27B C28B 43.6(13) . . . . ?
C35B C26B C27B C28B -72.8(12) . . . . ?
C25B C26B C27B C28B 165.6(9) . . . . ?
C42B C26B C27B C23B -139.1(8) . . . . ?
C35B C26B C27B C23B 104.5(9) . . . . ?
C25B C26B C27B C23B -17.1(10) . . . . ?
C23B C27B C28B O5B -178.4(8) . . . . ?
C26B C27B C28B O5B -1.3(15) . . . . ?
C23B C27B C28B C20B -1.0(14) . . . . ?
C26B C27B C28B C20B 176.1(9) . . . . ?
C21B C20B C28B C27B -0.4(15) . . . . ?
C1B C20B C28B C27B 179.6(9) . . . . ?
C21B C20B C28B O5B 177.1(9) . . . . ?
C1B C20B C28B O5B -2.9(14) . . . . ?
C23B C24B C29B C34B -49.8(14) . . . . ?
C25B C24B C29B C34B 69.1(13) . . . . ?
C23B C24B C29B C30B 130.4(11) . . . . ?
C25B C24B C29B C30B -110.8(12) . . . . ?
C34B C29B C30B C31B -0.8(18) . . . . ?
C24B C29B C30B C31B 179.0(11) . . . . ?
C29B C30B C31B C32B -4(2) . . . . ?
C30B C31B C32B C33B 7(3) . . . . ?
C31B C32B C33B C34B -5(2) . . . . ?
C30B C29B C34B C33B 2.0(17) . . . . ?
C24B C29B C34B C33B -177.8(10) . . . . ?
C32B C33B C34B C29B 1.0(18) . . . . ?
C42B C26B C35B C36B 26.0(9) . . . . ?
C27B C26B C35B C36B 151.9(8) . . . . ?
C25B C26B C35B C36B -93.5(9) . . . . ?
C26B C35B C36B C37B -24.3(10) . . . . ?
C26B C35B C36B C43B -149.4(8) . . . . ?
C43B C36B C37B C38B -45.0(15) . . . . ?
C35B C36B C37B C38B -165.7(11) . . . . ?
C43B C36B C37B C42B 133.8(9) . . . . ?
C35B C36B C37B C42B 13.0(11) . . . . ?
C42B C37B C38B C39B -4.8(16) . . . . ?
C36B C37B C38B C39B 173.9(10) . . . . ?
C42B C37B C38B Br2B 174.5(8) . . . . ?
C36B C37B C38B Br2B -6.8(17) . . . . ?
C37B C38B C39B C40B 1.7(17) . . . . ?
Br2B C38B C39B C40B -177.7(8) . . . . ?
C38B C39B C40B C41B 2.8(16) . . . . ?
C38B C39B C40B C49B -173.8(10) . . . . ?
C39B C40B C41B O6B 177.1(9) . . . . ?
C49B C40B C41B O6B -6.2(14) . . . . ?
C39B C40B C41B C42B -4.1(14) . . . . ?
C49B C40B C41B C42B 172.6(9) . . . . ?
O6B C41B C42B C37B 179.7(9) . . . . ?
C40B C41B C42B C37B 1.0(14) . . . . ?
O6B C41B C42B C26B 0.7(15) . . . . ?
C40B C41B C42B C26B -178.0(9) . . . . ?
C38B C37B C42B C41B 3.5(15) . . . . ?
C36B C37B C42B C41B -175.4(9) . . . . ?
C38B C37B C42B C26B -177.4(9) . . . . ?
C36B C37B C42B C26B 3.7(11) . . . . ?
C27B C26B C42B C41B 38.4(14) . . . . ?
C35B C26B C42B C41B 160.5(9) . . . . ?
C25B C26B C42B C41B -78.6(12) . . . . ?
C27B C26B C42B C37B -140.7(9) . . . . ?
C35B C26B C42B C37B -18.6(10) . . . . ?
C25B C26B C42B C37B 102.3(9) . . . . ?
C37B C36B C43B C44B -43.4(13) . . . . ?
C35B C36B C43B C44B 72.9(12) . . . . ?
C37B C36B C43B C48B 132.1(10) . . . . ?
C35B C36B C43B C48B -111.5(10) . . . . ?
C48B C43B C44B C45B 2.6(17) . . . . ?
C36B C43B C44B C45B 178.5(11) . . . . ?
C43B C44B C45B C46B -0.2(19) . . . . ?
C44B C45B C46B C47B -2.5(18) . . . . ?
C45B C46B C47B C48B 2.6(18) . . . . ?
C44B C43B C48B C47B -2.6(15) . . . . ?
C36B C43B C48B C47B -178.2(9) . . . . ?
C46B C47B C48B C43B 0.0(16) . . . . ?
C39B C40B C49B C66B -75.2(14) . . . . ?
C41B C40B C49B C66B 108.1(12) . . . . ?
C39B C40B C49B C50B 98.2(12) . . . . ?
C41B C40B C49B C50B -78.5(13) . . . . ?
C51B O7B C50B C49B -179.9(9) . . . . ?
C51B O7B C50B C57B 1.4(14) . . . . ?
C66B C49B C50B O7B -177.8(9) . . . . ?
C40B C49B C50B O7B 8.3(13) . . . . ?
C66B C49B C50B C57B 0.9(14) . . . . ?
C40B C49B C50B C57B -173.0(9) . . . . ?
C50B O7B C51B C52B -178.3(9) . . . . ?
C50B O7B C51B C56B 1.6(13) . . . . ?
O7B C51B C52B C53B 179.7(9) . . . . ?
C56B C51B C52B C53B -0.1(15) . . . . ?
C51B C52B C53B C54B 2.2(15) . . . . ?
C52B C53B C54B C55B -3.0(16) . . . . ?
C53B C54B C55B C56B 1.7(17) . . . . ?
C54B C55B C56B O8B -178.7(10) . . . . ?
C54B C55B C56B C51B 0.5(16) . . . . ?
C57B O8B C56B C55B 178.2(10) . . . . ?
C57B O8B C56B C51B -1.0(14) . . . . ?
O7B C51B C56B C55B 179.0(10) . . . . ?
C52B C51B C56B C55B -1.2(15) . . . . ?
O7B C51B C56B O8B -1.9(14) . . . . ?
C52B C51B C56B O8B 178.0(9) . . . . ?
C56B O8B C57B C58B -176.1(9) . . . . ?
C56B O8B C57B C50B 4.0(15) . . . . ?
O7B C50B C57B O8B -4.3(15) . . . . ?
C49B C50B C57B O8B 177.0(9) . . . . ?
O7B C50B C57B C58B 175.8(9) . . . . ?
C49B C50B C57B C58B -2.9(15) . . . . ?
O8B C57B C58B C59B -177.9(9) . . . . ?
C50B C57B C58B C59B 2.1(16) . . . . ?
O8B C57B C58B C67B -1.2(15) . . . . ?
C50B C57B C58B C67B 178.7(9) . . . . ?
C57B C58B C59B C66B 0.8(15) . . . . ?
C67B C58B C59B C66B -175.6(9) . . . . ?
C57B C58B C59B O9B -179.6(9) . . . . ?
C67B C58B C59B O9B 4.0(14) . . . . ?
C60B O9B C59B C66B 0.8(13) . . . . ?
C60B O9B C59B C58B -178.8(9) . . . . ?
C59B O9B C60B C65B 0.5(14) . . . . ?
C59B O9B C60B C61B -178.7(10) . . . . ?
C65B C60B C61B C62B 2(2) . . . . ?
O9B C60B C61B C62B -179.1(12) . . . . ?
C60B C61B C62B C63B 0(2) . . . . ?
C61B C62B C63B C64B -2(3) . . . . ?
C62B C63B C64B C65B 2(2) . . . . ?
C63B C64B C65B C60B 0(2) . . . . ?
C63B C64B C65B O10B 179.6(12) . . . . ?
O9B C60B C65B C64B 179.2(11) . . . . ?
C61B C60B C65B C64B -1.7(17) . . . . ?
O9B C60B C65B O10B -0.7(15) . . . . ?
C61B C60B C65B O10B 178.4(10) . . . . ?
C66B O10B C65B C64B 179.8(10) . . . . ?
C66B O10B C65B C60B -0.3(14) . . . . ?
C58B C59B C66B O10B 177.7(9) . . . . ?
O9B C59B C66B O10B -1.9(15) . . . . ?
C58B C59B C66B C49B -3.0(15) . . . . ?
O9B C59B C66B C49B 177.4(9) . . . . ?
C65B O10B C66B C59B 1.6(14) . . . . ?
C65B O10B C66B C49B -177.8(8) . . . . ?
C50B C49B C66B C59B 2.1(15) . . . . ?
C40B C49B C66B C59B 175.4(9) . . . . ?
C50B C49B C66B O10B -178.6(8) . . . . ?
C40B C49B C66B O10B -5.2(15) . . . . ?
C59B C58B C67B F5B 120.4(12) . . . . ?
C57B C58B C67B F5B -56.2(13) . . . . ?
C59B C58B C67B F6B -1.4(15) . . . . ?
C57B C58B C67B F6B -178.0(10) . . . . ?
C59B C58B C67B F4B -121.1(11) . . . . ?
C57B C58B C67B F4B 62.3(14) . . . . ?
C6C C1C C2C C3C 1.2(18) . . . . ?
I1C C1C C2C C3C 179.7(9) . . . . ?
C1C C2C C3C C4C 2(2) . . . . ?
C2C C3C C4C C5C 0(2) . . . . ?
C3C C4C C5C C6C -3(2) . . . . ?
C4C C5C C6C C1C 6(2) . . . . ?
C2C C1C C6C C5C -5(2) . . . . ?
I1C C1C C6C C5C 176.3(10) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
I1D C1D C2D C3D -177.3(9) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
I1D C1D C6D C5D 177.3(9) . . . . ?
C6D' C1D' C2D' C3D' 0.0 . . . . ?
I1D' C1D' C2D' C3D' -173(4) . . . . ?
C1D' C2D' C3D' C4D' 0.0 . . . . ?
C2D' C3D' C4D' C5D' 0.0 . . . . ?
C3D' C4D' C5D' C6D' 0.0 . . . . ?
C4D' C5D' C6D' C1D' 0.0 . . . . ?
C2D' C1D' C6D' C5D' 0.0 . . . . ?
I1D' C1D' C6D' C5D' 174(3) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
I1E C1E C2E C3E 177.5(10) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
I1E C1E C6E C5E -177.7(10) . . . . ?
C6E' C1E' C2E' C3E' 8(14) . . . . ?
I1E' C1E' C2E' C3E' -177(7) . . . . ?
C1E' C2E' C3E' C4E' -2(14) . . . . ?
C2E' C3E' C4E' C5E' -1(13) . . . . ?
C3E' C4E' C5E' C6E' -2(13) . . . . ?
C2E' C1E' C6E' C5E' -10(13) . . . . ?
I1E' C1E' C6E' C5E' 174(7) . . . . ?
C4E' C5E' C6E' C1E' 8(13) . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
I1F C1F C2F C3F 176.0(16) . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
I1F C1F C6F C5F -175.7(17) . . . . ?
C6F' C1F' C2F' C3F' -11(6) . . . . ?
I1F' C1F' C2F' C3F' 168(3) . . . . ?
C1F' C2F' C3F' C4F' 10(6) . . . . ?
C2F' C3F' C4F' C5F' -1(7) . . . . ?
C3F' C4F' C5F' C6F' -6(7) . . . . ?
C2F' C1F' C6F' C5F' 4(7) . . . . ?
I1F' C1F' C6F' C5F' -176(4) . . . . ?
C4F' C5F' C6F' C1F' 5(7) . . . . ?
C6F" C1F" C2F" C3F" -3(13) . . . . ?
I1F" C1F" C2F" C3F" -170(9) . . . . ?
C1F" C2F" C3F" C4F" 20(12) . . . . ?
C2F" C3F" C4F" C5F" -24(10) . . . . ?
C3F" C4F" C5F" C6F" 12(16) . . . . ?
C2F" C1F" C6F" C5F" -10(11) . . . . ?
I1F" C1F" C6F" C5F" 157(11) . . . . ?
C4F" C5F" C6F" C1F" 5(16) . . . . ?
