# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

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

data_ogura009
_database_code_depnum_ccdc_archive 'CCDC 1998063'
loop_
_audit_author_name
_audit_author_address
'S. Akine'
;Kanazawa University
Japan
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
(C24H18N2O4)(C24H32O8)2(C32H12BF24)2(CHCl3)3(MeOH)2(H2O)
_chemical_melting_point          ?
_chemical_formula_moiety         C141H119B2Cl9F48N2O23
_chemical_formula_sum            'C141 H119 B2 Cl9 F48 N2 O23'
_chemical_formula_weight         3462.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.1230(11)
_cell_length_b                   20.4221(10)
_cell_length_c                   21.1299(11)
_cell_angle_alpha                81.209(2)
_cell_angle_beta                 76.368(2)
_cell_angle_gamma                72.895(2)
_cell_volume                     8032.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    159701
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      67.069

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             3516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.496
_shelx_estimated_absorpt_T_min   0.368
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            159701
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_full        67.069
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             28315
_reflns_number_gt                25162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²+9.7990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28315
_refine_ls_number_parameters     2444
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2238
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.65968(16) 0.23057(17) -0.04882(15) 0.0728(8) Uani 1 1 d . . . . .
C1 C 0.6365(2) 0.2791(2) -0.01629(18) 0.0570(9) Uani 1 1 d . . . . .
O2 O 0.66079(19) 0.33266(18) -0.02832(15) 0.0846(10) Uani 1 1 d . . . . .
H1 H 0.6898 0.3304 -0.0643 0.127 Uiso 1 1 calc R U . . .
C2 C 0.57648(17) 0.28282(18) 0.04140(15) 0.0462(7) Uani 1 1 d . . . . .
C3 C 0.53528(18) 0.23713(18) 0.04848(16) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.5460 0.2048 0.0172 0.055 Uiso 1 1 calc R U . . .
C4 C 0.47849(17) 0.23853(17) 0.10116(15) 0.0429(7) Uani 1 1 d . . . . .
H3 H 0.4488 0.2089 0.1056 0.051 Uiso 1 1 calc R U . . .
C5 C 0.46683(15) 0.28429(16) 0.14665(14) 0.0368(6) Uani 1 1 d . . . . .
C6 C 0.50809(16) 0.32930(16) 0.14188(15) 0.0407(6) Uani 1 1 d . . . . .
H4 H 0.4993 0.3593 0.1749 0.049 Uiso 1 1 calc R U . . .
C7 C 0.56278(17) 0.32926(17) 0.08722(15) 0.0446(7) Uani 1 1 d . . . . .
H5 H 0.5905 0.3610 0.0815 0.054 Uiso 1 1 calc R U . . .
N1 N 0.41086(12) 0.28253(12) 0.20443(11) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.41023(15) 0.22047(15) 0.23835(14) 0.0362(6) Uani 1 1 d . . . . .
H6 H 0.4456 0.1801 0.2244 0.043 Uiso 1 1 calc R U . . .
C9 C 0.35833(15) 0.21636(15) 0.29277(14) 0.0358(6) Uani 1 1 d . . . . .
H7 H 0.3566 0.1729 0.3158 0.043 Uiso 1 1 calc R U . . .
C10 C 0.30811(15) 0.27587(15) 0.31423(13) 0.0340(6) Uani 1 1 d . . . . .
C11 C 0.31072(15) 0.33869(15) 0.27913(14) 0.0358(6) Uani 1 1 d . . . . .
H8 H 0.2772 0.3799 0.2934 0.043 Uiso 1 1 calc R U . . .
C12 C 0.36241(15) 0.34072(15) 0.22346(14) 0.0357(6) Uani 1 1 d . . . . .
H9 H 0.3638 0.3833 0.1985 0.043 Uiso 1 1 calc R U . . .
C13 C 0.25344(14) 0.27050(14) 0.37401(14) 0.0336(6) Uani 1 1 d . . . . .
C14 C 0.21852(15) 0.21931(14) 0.38275(14) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.2286 0.1888 0.3499 0.041 Uiso 1 1 calc R U . . .
C15 C 0.16958(14) 0.21310(14) 0.43895(14) 0.0333(6) Uani 1 1 d . . . . .
H11 H 0.1452 0.1785 0.4449 0.040 Uiso 1 1 calc R U . . .
N2 N 0.15580(12) 0.25604(12) 0.48593(11) 0.0318(5) Uani 1 1 d . . . . .
C16 C 0.18910(15) 0.30607(14) 0.47920(14) 0.0340(6) Uani 1 1 d . . . . .
H12 H 0.1789 0.3352 0.5133 0.041 Uiso 1 1 calc R U . . .
C17 C 0.23760(15) 0.31479(14) 0.42312(14) 0.0349(6) Uani 1 1 d . . . . .
H13 H 0.2603 0.3506 0.4177 0.042 Uiso 1 1 calc R U . . .
C18 C 0.10389(15) 0.24700(14) 0.54537(14) 0.0335(6) Uani 1 1 d . . . . .
C19 C 0.03714(16) 0.29292(16) 0.55337(15) 0.0386(6) Uani 1 1 d . . . . .
H14 H 0.0256 0.3304 0.5216 0.046 Uiso 1 1 calc R U . . .
C20 C -0.01242(17) 0.28265(17) 0.60920(15) 0.0428(7) Uani 1 1 d . . . . .
H15 H -0.0588 0.3132 0.6159 0.051 Uiso 1 1 calc R U . . .
C21 C 0.00546(17) 0.22790(17) 0.65540(15) 0.0422(7) Uani 1 1 d . . . . .
C22 C 0.07294(18) 0.18292(16) 0.64672(15) 0.0418(7) Uani 1 1 d . . . . .
H16 H 0.0849 0.1460 0.6789 0.050 Uiso 1 1 calc R U . . .
C23 C 0.12313(16) 0.19201(15) 0.59073(14) 0.0372(6) Uani 1 1 d . . . . .
H17 H 0.1694 0.1613 0.5838 0.045 Uiso 1 1 calc R U . . .
C24 C -0.0507(2) 0.2182(2) 0.71379(17) 0.0535(9) Uani 1 1 d . . . . .
O3 O -0.11269(14) 0.24966(17) 0.71656(12) 0.0652(7) Uani 1 1 d . . . . .
O4 O -0.02648(16) 0.17365(16) 0.76034(12) 0.0661(7) Uani 1 1 d . . . . .
H18 H -0.0603 0.1702 0.7915 0.099 Uiso 1 1 calc R U . . .
C25 C 0.30659(19) 0.13443(19) 0.19637(17) 0.0489(8) Uani 1 1 d . . . . .
C26 C 0.2776(2) 0.0848(2) 0.2370(2) 0.0585(9) Uani 1 1 d . . . . .
H19 H 0.3072 0.0400 0.2452 0.070 Uiso 1 1 calc R U . . .
C27 C 0.2057(2) 0.1008(2) 0.2657(2) 0.0614(10) Uani 1 1 d . . . . .
H20 H 0.1864 0.0667 0.2934 0.074 Uiso 1 1 calc R U . . .
C28 C 0.1624(2) 0.1654(2) 0.25410(19) 0.0585(9) Uani 1 1 d . . . . .
H21 H 0.1133 0.1760 0.2737 0.070 Uiso 1 1 calc R U . . .
C29 C 0.19043(19) 0.2152(2) 0.21373(18) 0.0531(8) Uani 1 1 d . . . . .
H22 H 0.1603 0.2599 0.2059 0.064 Uiso 1 1 calc R U . . .
C30 C 0.26243(18) 0.20045(18) 0.18445(17) 0.0475(7) Uani 1 1 d . . . . .
O5 O 0.29391(12) 0.24717(12) 0.14425(11) 0.0472(5) Uani 1 1 d . . . . .
C31 C 0.24578(19) 0.31024(19) 0.12355(19) 0.0534(8) Uani 1 1 d . . . . .
H23 H 0.2223 0.3377 0.1614 0.064 Uiso 1 1 calc R U . . .
H24 H 0.2085 0.2994 0.1069 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2846(2) 0.3515(2) 0.07099(19) 0.0562(9) Uani 1 1 d . . . . .
H25 H 0.3168 0.3207 0.0381 0.067 Uiso 1 1 calc R U . . .
H26 H 0.2498 0.3865 0.0487 0.067 Uiso 1 1 calc R U . . .
O6 O 0.32457(14) 0.38488(12) 0.09512(12) 0.0522(6) Uani 1 1 d . . . . .
C33 C 0.3240(2) 0.45101(19) 0.06233(18) 0.0559(9) Uani 1 1 d . . . . .
H27 H 0.2767 0.4833 0.0754 0.067 Uiso 1 1 calc R U . . .
H28 H 0.3332 0.4484 0.0145 0.067 Uiso 1 1 calc R U . . .
C34 C 0.3797(2) 0.4773(2) 0.07873(17) 0.0565(9) Uani 1 1 d . . . . .
H29 H 0.4273 0.4457 0.0649 0.068 Uiso 1 1 calc R U . . .
H30 H 0.3792 0.5233 0.0553 0.068 Uiso 1 1 calc R U . . .
O7 O 0.36534(13) 0.48172(12) 0.14751(11) 0.0500(5) Uani 1 1 d . . . . .
C35 C 0.4110(2) 0.51259(18) 0.16789(18) 0.0529(8) Uani 1 1 d . . . . .
H31 H 0.4021 0.5617 0.1510 0.063 Uiso 1 1 calc R U . . .
H32 H 0.4613 0.4891 0.1507 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3961(2) 0.50603(17) 0.24100(18) 0.0538(8) Uani 1 1 d . . . . .
H33 H 0.4172 0.5368 0.2569 0.065 Uiso 1 1 calc R U . . .
H34 H 0.3442 0.5193 0.2582 0.065 Uiso 1 1 calc R U . . .
O8 O 0.42631(12) 0.43559(11) 0.26327(11) 0.0464(5) Uani 1 1 d . . . . .
C37 C 0.40962(18) 0.41651(17) 0.32875(16) 0.0437(7) Uani 1 1 d . . . . .
C38 C 0.36012(19) 0.45781(19) 0.37448(18) 0.0514(8) Uani 1 1 d . . . . .
H35 H 0.3354 0.5031 0.3608 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3465(2) 0.4332(2) 0.44011(18) 0.0538(8) Uani 1 1 d . . . . .
H36 H 0.3123 0.4617 0.4709 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3822(2) 0.36823(19) 0.46032(17) 0.0521(8) Uani 1 1 d . . . . .
H37 H 0.3729 0.3518 0.5052 0.063 Uiso 1 1 calc R U . . .
C41 C 0.43200(19) 0.32605(18) 0.41537(16) 0.0465(7) Uani 1 1 d . . . . .
H38 H 0.4567 0.2810 0.4297 0.056 Uiso 1 1 calc R U . . .
C42 C 0.44565(17) 0.34965(16) 0.34972(15) 0.0414(7) Uani 1 1 d . . . . .
O9 O 0.49325(12) 0.31083(11) 0.30221(10) 0.0433(5) Uani 1 1 d . . . . .
C43 C 0.54364(17) 0.25114(16) 0.32500(16) 0.0435(7) Uani 1 1 d . . . . .
H39 H 0.5184 0.2180 0.3514 0.052 Uiso 1 1 calc R U . . .
H40 H 0.5695 0.2647 0.3531 0.052 Uiso 1 1 calc R U . . .
C44 C 0.59534(18) 0.21802(18) 0.26756(17) 0.0470(7) Uani 1 1 d . . . . .
H41 H 0.6018 0.2534 0.2307 0.056 Uiso 1 1 calc R U . . .
H42 H 0.6420 0.1956 0.2796 0.056 Uiso 1 1 calc R U . . .
O10 O 0.56883(13) 0.16816(13) 0.24831(13) 0.0550(6) Uani 1 1 d . . . . .
C45 C 0.6134(2) 0.1366(2) 0.1936(2) 0.0608(9) Uani 1 1 d . . . . .
H43 H 0.6629 0.1211 0.2004 0.073 Uiso 1 1 calc R U . . .
H44 H 0.6117 0.1704 0.1547 0.073 Uiso 1 1 calc R U . . .
C46 C 0.5919(2) 0.0768(2) 0.1818(2) 0.0570(9) Uani 1 1 d . . . . .
H45 H 0.6199 0.0598 0.1395 0.068 Uiso 1 1 calc R U . . .
H46 H 0.6025 0.0393 0.2166 0.068 Uiso 1 1 calc R U . . .
O11 O 0.51944(14) 0.09410(14) 0.18069(16) 0.0646(7) Uani 1 1 d . . . . .
C47 C 0.4962(2) 0.0523(2) 0.1483(2) 0.0609(10) Uani 1 1 d . . . . .
H47 H 0.5258 0.0043 0.1526 0.073 Uiso 1 1 calc R U . . .
H48 H 0.5014 0.0684 0.1013 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4215(2) 0.05523(19) 0.1769(2) 0.0597(9) Uani 1 1 d . . . . .
H49 H 0.4066 0.0226 0.1567 0.072 Uiso 1 1 calc R U . . .
H50 H 0.4162 0.0412 0.2244 0.072 Uiso 1 1 calc R U . . .
O12 O 0.37681(13) 0.12335(12) 0.16659(12) 0.0512(5) Uani 1 1 d . . . . .
C49 C 0.10124(17) 0.45161(16) 0.40393(17) 0.0451(7) Uani 1 1 d . . . . .
C50 C 0.1347(2) 0.50259(18) 0.3757(2) 0.0551(9) Uani 1 1 d . . . . .
H51 H 0.1444 0.5302 0.4029 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1541(2) 0.5136(2) 0.3082(2) 0.0634(10) Uani 1 1 d . . . . .
H52 H 0.1771 0.5486 0.2895 0.076 Uiso 1 1 calc R U . . .
C52 C 0.1402(2) 0.4740(2) 0.2683(2) 0.0614(10) Uani 1 1 d . . . . .
H53 H 0.1534 0.4818 0.2222 0.074 Uiso 1 1 calc R U . . .
C53 C 0.10678(19) 0.42231(18) 0.29583(18) 0.0502(8) Uani 1 1 d . . . . .
H54 H 0.0976 0.3948 0.2682 0.060 Uiso 1 1 calc R U . . .
C54 C 0.08682(16) 0.41087(15) 0.36298(16) 0.0412(7) Uani 1 1 d . . . . .
O13 O 0.05215(11) 0.36263(11) 0.39445(11) 0.0419(5) Uani 1 1 d . . . . .
C55 C 0.03344(17) 0.32418(17) 0.35276(16) 0.0428(7) Uani 1 1 d . . . . .
H55 H 0.0770 0.2933 0.3292 0.051 Uiso 1 1 calc R U . . .
H56 H 0.0092 0.3562 0.3199 0.051 Uiso 1 1 calc R U . . .
C56 C -0.01456(17) 0.28253(17) 0.39254(16) 0.0437(7) Uani 1 1 d . . . . .
H57 H -0.0540 0.3123 0.4218 0.052 Uiso 1 1 calc R U . . .
H58 H -0.0353 0.2645 0.3631 0.052 Uiso 1 1 calc R U . . .
O14 O 0.02308(11) 0.22682(11) 0.43060(11) 0.0432(5) Uani 1 1 d . . . . .
C57 C -0.01044(17) 0.17232(17) 0.44852(17) 0.0440(7) Uani 1 1 d . . . . .
H59 H -0.0067 0.1495 0.4092 0.053 Uiso 1 1 calc R U . . .
H60 H -0.0614 0.1911 0.4672 0.053 Uiso 1 1 calc R U . . .
C58 C 0.02396(17) 0.12122(18) 0.49752(18) 0.0477(7) Uani 1 1 d . . . . .
H61 H 0.0186 0.1435 0.5376 0.057 Uiso 1 1 calc R U . . .
H62 H 0.0009 0.0831 0.5095 0.057 Uiso 1 1 calc R U . . .
O15 O 0.09723(11) 0.09501(11) 0.47015(11) 0.0443(5) Uani 1 1 d . . . . .
C59 C 0.13467(17) 0.04133(15) 0.51106(16) 0.0423(7) Uani 1 1 d . . . . .
H63 H 0.1167 0.0002 0.5163 0.051 Uiso 1 1 calc R U . . .
H64 H 0.1281 0.0567 0.5549 0.051 Uiso 1 1 calc R U . . .
C60 C 0.21183(17) 0.02467(15) 0.47834(17) 0.0424(7) Uani 1 1 d . . . . .
H65 H 0.2373 -0.0212 0.4959 0.051 Uiso 1 1 calc R U . . .
H66 H 0.2169 0.0241 0.4307 0.051 Uiso 1 1 calc R U . . .
O16 O 0.24101(11) 0.07627(10) 0.49094(10) 0.0383(4) Uani 1 1 d . . . . .
C61 C 0.30807(15) 0.07689(14) 0.45746(15) 0.0367(6) Uani 1 1 d . . . . .
C62 C 0.34698(17) 0.03689(15) 0.40673(15) 0.0410(6) Uani 1 1 d . . . . .
H67 H 0.3273 0.0058 0.3930 0.049 Uiso 1 1 calc R U . . .
C63 C 0.41480(17) 0.04205(17) 0.37574(16) 0.0454(7) Uani 1 1 d . . . . .
H68 H 0.4413 0.0142 0.3413 0.054 Uiso 1 1 calc R U . . .
C64 C 0.44325(17) 0.08720(17) 0.39482(16) 0.0446(7) Uani 1 1 d . . . . .
H69 H 0.4893 0.0909 0.3733 0.054 Uiso 1 1 calc R U . . .
C65 C 0.40505(16) 0.12762(16) 0.44559(15) 0.0409(7) Uani 1 1 d . . . . .
H70 H 0.4251 0.1590 0.4584 0.049 Uiso 1 1 calc R U . . .
C66 C 0.33787(16) 0.12258(15) 0.47766(15) 0.0375(6) Uani 1 1 d . . . . .
O17 O 0.29654(11) 0.15910(11) 0.52862(10) 0.0395(4) Uani 1 1 d . . . . .
C67 C 0.33183(17) 0.19384(17) 0.55937(17) 0.0440(7) Uani 1 1 d . . . . .
H71 H 0.3427 0.2336 0.5299 0.053 Uiso 1 1 calc R U . . .
H72 H 0.3771 0.1620 0.5680 0.053 Uiso 1 1 calc R U . . .
C68 C 0.28490(18) 0.21820(17) 0.62242(16) 0.0456(7) Uani 1 1 d . . . . .
H73 H 0.2680 0.1797 0.6489 0.055 Uiso 1 1 calc R U . . .
H74 H 0.3124 0.2336 0.6476 0.055 Uiso 1 1 calc R U . . .
O18 O 0.22557(12) 0.27346(11) 0.61028(10) 0.0416(5) Uani 1 1 d . . . . .
C69 C 0.19349(18) 0.31324(17) 0.66500(16) 0.0444(7) Uani 1 1 d . . . . .
H75 H 0.2252 0.3401 0.6703 0.053 Uiso 1 1 calc R U . . .
H76 H 0.1859 0.2823 0.7054 0.053 Uiso 1 1 calc R U . . .
C70 C 0.12394(18) 0.36084(18) 0.65437(15) 0.0459(7) Uani 1 1 d . . . . .
H77 H 0.0903 0.3340 0.6541 0.055 Uiso 1 1 calc R U . . .
H78 H 0.1034 0.3914 0.6903 0.055 Uiso 1 1 calc R U . . .
O19 O 0.13503(12) 0.40085(11) 0.59356(11) 0.0441(5) Uani 1 1 d . . . . .
C71 C 0.07300(18) 0.45197(17) 0.58127(18) 0.0478(7) Uani 1 1 d . . . . .
H79 H 0.0597 0.4882 0.6117 0.057 Uiso 1 1 calc R U . . .
H80 H 0.0329 0.4312 0.5877 0.057 Uiso 1 1 calc R U . . .
C72 C 0.08915(19) 0.48235(17) 0.51177(19) 0.0499(8) Uani 1 1 d . . . . .
H81 H 0.0562 0.5286 0.5061 0.060 Uiso 1 1 calc R U . . .
H82 H 0.1383 0.4869 0.5006 0.060 Uiso 1 1 calc R U . . .
O20 O 0.08080(12) 0.43699(11) 0.46966(11) 0.0446(5) Uani 1 1 d . . . . .
B1 B 0.22066(19) 0.35989(18) 0.86891(16) 0.0391(7) Uani 1 1 d . . . . .
C73 C 0.24306(16) 0.39835(16) 0.79569(14) 0.0379(6) Uani 1 1 d . . . . .
C74 C 0.19701(18) 0.45551(17) 0.76955(16) 0.0438(7) Uani 1 1 d . . . . .
H83 H 0.1520 0.4753 0.7954 0.053 Uiso 1 1 calc R U . . .
C75 C 0.2161(2) 0.48442(18) 0.70538(17) 0.0509(8) Uani 1 1 d . . . . .
C76 C 0.2813(2) 0.4583(2) 0.66694(17) 0.0555(9) Uani 1 1 d . . . . .
H84 H 0.2943 0.4791 0.6242 0.067 Uiso 1 1 calc R U . . .
C77 C 0.32710(19) 0.4016(2) 0.69157(16) 0.0505(8) Uani 1 1 d . . . . .
C78 C 0.30800(17) 0.37152(18) 0.75430(15) 0.0432(7) Uani 1 1 d . . . . .
H85 H 0.3402 0.3313 0.7696 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1656(3) 0.5461(2) 0.6801(2) 0.0689(11) Uani 1 1 d . . . . .
F1 F 0.1787(3) 0.60319(14) 0.6850(2) 0.1406(18) Uani 1 1 d . . . . .
F2 F 0.1682(2) 0.54664(17) 0.61485(15) 0.1080(11) Uani 1 1 d . . . . .
F3 F 0.09877(18) 0.54808(17) 0.70418(17) 0.1047(10) Uani 1 1 d . . . . .
C80 C 0.3988(2) 0.3695(3) 0.65237(19) 0.0686(11) Uani 1 1 d . . . . .
F4 F 0.40674(18) 0.30592(18) 0.64062(19) 0.1123(12) Uani 1 1 d . . . . .
F5 F 0.41388(18) 0.40238(18) 0.59521(13) 0.0977(10) Uani 1 1 d . . . . .
F6 F 0.44999(16) 0.3687(3) 0.68176(17) 0.163(2) Uani 1 1 d . . . . .
C81 C 0.17542(17) 0.30964(16) 0.85618(14) 0.0396(6) Uani 1 1 d . . . . .
C82 C 0.20609(18) 0.24214(17) 0.84004(14) 0.0422(7) Uani 1 1 d . . . . .
H86 H 0.2553 0.2225 0.8391 0.051 Uiso 1 1 calc R U . . .
C83 C 0.16695(19) 0.20231(17) 0.82513(15) 0.0459(7) Uani 1 1 d . . . . .
C84 C 0.09630(19) 0.22966(19) 0.82276(16) 0.0486(8) Uani 1 1 d . . . . .
H87 H 0.0697 0.2027 0.8124 0.058 Uiso 1 1 calc R U . . .
C85 C 0.06492(18) 0.29808(19) 0.83594(16) 0.0476(7) Uani 1 1 d . . . . .
C86 C 0.10327(17) 0.33645(17) 0.85355(15) 0.0425(7) Uani 1 1 d . . . . .
H88 H 0.0800 0.3823 0.8642 0.051 Uiso 1 1 calc R U . . .
C87 C 0.2032(2) 0.12870(19) 0.81221(18) 0.0546(8) Uani 1 1 d . . . . .
F7 F 0.26716(15) 0.11993(13) 0.77410(16) 0.0855(8) Uani 1 1 d . . . . .
F8 F 0.16708(17) 0.10129(15) 0.7846(2) 0.1064(11) Uani 1 1 d . . . . .
F9 F 0.2147(2) 0.08856(14) 0.86649(15) 0.1061(11) Uani 1 1 d . . . . .
C88 C -0.0106(2) 0.3285(2) 0.83080(18) 0.0578(9) Uani 1 1 d . . . . .
F10 F -0.03809(12) 0.39116(14) 0.85009(14) 0.0782(7) Uani 1 1 d . . . . .
F11 F -0.02006(12) 0.33318(14) 0.76926(11) 0.0691(6) Uani 1 1 d . . . . .
F12 F -0.05270(13) 0.28958(17) 0.86610(15) 0.0871(8) Uani 1 1 d . . . . .
C89 C 0.29206(18) 0.31870(17) 0.89738(15) 0.0438(7) Uani 1 1 d . . . . .
C90 C 0.34753(19) 0.34951(19) 0.88813(17) 0.0497(8) Uani 1 1 d . . . . .
H89 H 0.3419 0.3948 0.8672 0.060 Uiso 1 1 calc R U . . .
C91 C 0.4105(2) 0.3160(2) 0.9086(2) 0.0648(10) Uani 1 1 d . . . . .
C92 C 0.4202(3) 0.2492(2) 0.9398(2) 0.0758(13) Uani 1 1 d . . . . .
H90 H 0.4640 0.2250 0.9522 0.091 Uiso 1 1 calc R U . . .
C93 C 0.3644(3) 0.2192(2) 0.9523(2) 0.0682(11) Uani 1 1 d . . . . .
C94 C 0.3021(2) 0.25349(19) 0.93201(18) 0.0559(9) Uani 1 1 d . . . . .
H91 H 0.2643 0.2321 0.9419 0.067 Uiso 1 1 calc R U . . .
C95 C 0.4678(3) 0.3519(3) 0.8972(3) 0.0837(14) Uani 1 1 d . . . . .
F13 F 0.4686(2) 0.3936(2) 0.8440(2) 0.1407(18) Uani 1 1 d . . . . .
F14 F 0.46449(19) 0.3854(2) 0.9467(2) 0.1173(12) Uani 1 1 d . . . . .
F15 F 0.53231(15) 0.3063(2) 0.89201(17) 0.1043(10) Uani 1 1 d . . . . .
C96 C 0.3725(4) 0.1472(2) 0.9854(3) 0.0885(17) Uani 1 1 d . . . . .
F16 F 0.3155(2) 0.14147(17) 1.03322(18) 0.1056(11) Uani 1 1 d . . . . .
F17 F 0.3787(3) 0.10315(15) 0.94169(17) 0.1258(15) Uani 1 1 d . . . . .
F18 F 0.4258(2) 0.12467(18) 1.01394(18) 0.1159(12) Uani 1 1 d . . . . .
C97 C 0.17456(17) 0.41452(16) 0.92298(15) 0.0410(7) Uani 1 1 d . . . . .
C98 C 0.18607(19) 0.47906(18) 0.92045(16) 0.0465(7) Uani 1 1 d . . . . .
H92 H 0.2179 0.4936 0.8840 0.056 Uiso 1 1 calc R U . . .
C99 C 0.1521(2) 0.52294(19) 0.96994(17) 0.0537(8) Uani 1 1 d . . . . .
C100 C 0.1054(2) 0.50373(19) 1.02354(17) 0.0526(8) Uani 1 1 d . . . . .
H93 H 0.0823 0.5336 1.0571 0.063 Uiso 1 1 calc R U . . .
C101 C 0.09282(18) 0.44010(18) 1.02743(16) 0.0465(7) Uani 1 1 d . . . . .
C102 C 0.12716(17) 0.39619(17) 0.97812(15) 0.0433(7) Uani 1 1 d . . . . .
H94 H 0.1181 0.3525 0.9821 0.052 Uiso 1 1 calc R U . . .
C103 C 0.1676(3) 0.5915(2) 0.9644(2) 0.0707(12) Uani 1 1 d . . . . .
F19 F 0.2359(2) 0.58358(16) 0.96837(18) 0.1136(13) Uani 1 1 d . . . . .
F20 F 0.16445(15) 0.62593(12) 0.90686(15) 0.0788(7) Uani 1 1 d . . . . .
F21 F 0.1275(4) 0.6303(2) 1.0081(2) 0.212(4) Uani 1 1 d . . . . .
C104 C 0.0440(2) 0.4181(2) 1.08649(17) 0.0529(8) Uani 1 1 d . . . . .
F22 F -0.01036(12) 0.46970(13) 1.10949(11) 0.0717(6) Uani 1 1 d . . . . .
F23 F 0.07738(13) 0.39228(17) 1.13647(11) 0.0870(9) Uani 1 1 d . . . . .
F24 F 0.01592(17) 0.37095(16) 1.07585(13) 0.0887(9) Uani 1 1 d . . . . .
B2 B 0.23726(17) 0.78663(16) 0.60784(16) 0.0339(6) Uani 1 1 d . . . . .
C105 C 0.28439(15) 0.84306(14) 0.59298(14) 0.0342(6) Uani 1 1 d . . . . .
C106 C 0.34216(15) 0.83606(14) 0.54022(15) 0.0353(6) Uani 1 1 d . . . . .
H95 H 0.3518 0.8000 0.5131 0.042 Uiso 1 1 calc R U . . .
C107 C 0.38605(15) 0.88015(15) 0.52608(15) 0.0385(6) Uani 1 1 d . . . . .
C108 C 0.37365(16) 0.93440(15) 0.56350(16) 0.0408(7) Uani 1 1 d . . . . .
H96 H 0.4027 0.9653 0.5532 0.049 Uiso 1 1 calc R U . . .
C109 C 0.31727(17) 0.94171(15) 0.61647(15) 0.0398(6) Uani 1 1 d . . . . .
C110 C 0.27426(16) 0.89676(15) 0.63141(15) 0.0370(6) Uani 1 1 d . . . . .
H97 H 0.2368 0.9027 0.6689 0.044 Uiso 1 1 calc R U . . .
C111 C 0.44605(16) 0.86781(16) 0.46845(17) 0.0439(7) Uani 1 1 d . . . . .
F25 F 0.42391(10) 0.87042(11) 0.41272(10) 0.0524(5) Uani 1 1 d . . . . .
F26 F 0.49177(10) 0.80454(10) 0.47509(11) 0.0557(5) Uani 1 1 d . . . . .
F27 F 0.48498(9) 0.91286(10) 0.45795(10) 0.0508(5) Uani 1 1 d . . . . .
C112 C 0.2992(2) 1.00058(17) 0.65771(17) 0.0481(8) Uani 1 1 d . . . . .
F28 F 0.35016(15) 1.03268(13) 0.64692(14) 0.0782(7) Uani 1 1 d . . . . .
F29 F 0.28638(14) 0.98046(11) 0.72162(10) 0.0631(6) Uani 1 1 d . . . . .
F30 F 0.24077(13) 1.04870(10) 0.64693(11) 0.0624(6) Uani 1 1 d . . . . .
C113 C 0.28983(15) 0.71463(14) 0.63448(14) 0.0345(6) Uani 1 1 d . . . . .
C114 C 0.29205(15) 0.69425(15) 0.70079(15) 0.0368(6) Uani 1 1 d . . . . .
H98 H 0.2602 0.7224 0.7330 0.044 Uiso 1 1 calc R U . . .
C115 C 0.33967(16) 0.63397(16) 0.72073(15) 0.0396(6) Uani 1 1 d . . . . .
C116 C 0.38844(16) 0.59192(15) 0.67571(16) 0.0420(7) Uani 1 1 d . . . . .
H99 H 0.4207 0.5508 0.6894 0.050 Uiso 1 1 calc R U . . .
C117 C 0.38844(16) 0.61208(15) 0.60990(16) 0.0402(6) Uani 1 1 d . . . . .
C118 C 0.34042(15) 0.67178(15) 0.59020(15) 0.0374(6) Uani 1 1 d . . . . .
H100 H 0.3421 0.6839 0.5447 0.045 Uiso 1 1 calc R U . . .
C119 C 0.33668(19) 0.61084(18) 0.79154(17) 0.0486(8) Uani 1 1 d . . . . .
F31 F 0.40198(12) 0.58332(13) 0.80555(11) 0.0666(6) Uani 1 1 d . . . . .
F32 F 0.30297(14) 0.56160(13) 0.81127(11) 0.0706(6) Uani 1 1 d . . . . .
F33 F 0.30503(13) 0.66137(12) 0.83059(10) 0.0629(5) Uani 1 1 d . . . . .
C120 C 0.43839(18) 0.56860(18) 0.55864(18) 0.0493(8) Uani 1 1 d . . . . .
F34 F 0.48876(12) 0.51865(12) 0.58166(12) 0.0680(6) Uani 1 1 d . . . . .
F35 F 0.40363(12) 0.53786(11) 0.52993(11) 0.0610(5) Uani 1 1 d . . . . .
F36 F 0.47122(11) 0.60548(12) 0.51018(11) 0.0631(5) Uani 1 1 d . . . . .
C121 C 0.21763(14) 0.77722(14) 0.53881(14) 0.0340(6) Uani 1 1 d . . . . .
C122 C 0.21027(15) 0.71483(15) 0.52549(15) 0.0369(6) Uani 1 1 d . . . . .
H101 H 0.2160 0.6766 0.5575 0.044 Uiso 1 1 calc R U . . .
C123 C 0.19484(16) 0.70727(16) 0.46660(16) 0.0400(6) Uani 1 1 d . . . . .
C124 C 0.18305(16) 0.76188(16) 0.41935(16) 0.0422(7) Uani 1 1 d . . . . .
H102 H 0.1722 0.7565 0.3794 0.051 Uiso 1 1 calc R U . . .
C125 C 0.18759(16) 0.82472(16) 0.43230(15) 0.0406(6) Uani 1 1 d . . . . .
C126 C 0.20510(15) 0.83152(15) 0.49042(14) 0.0365(6) Uani 1 1 d . . . . .
H103 H 0.2087 0.8751 0.4975 0.044 Uiso 1 1 calc R U . . .
C127 C 0.19115(18) 0.63846(17) 0.45425(17) 0.0470(7) Uani 1 1 d . . . . .
F37 F 0.23719(13) 0.58640(10) 0.48050(13) 0.0649(6) Uani 1 1 d . . . . .
F38 F 0.12679(11) 0.62759(10) 0.48005(11) 0.0569(5) Uani 1 1 d . . . . .
F39 F 0.20328(12) 0.63051(11) 0.39008(10) 0.0593(5) Uani 1 1 d . . . . .
C128 C 0.1765(2) 0.88601(19) 0.38307(17) 0.0534(8) Uani 1 1 d . . . . .
F40 F 0.1518(2) 0.87589(13) 0.33367(13) 0.0937(10) Uani 1 1 d . . . . .
F41 F 0.23635(15) 0.90619(14) 0.35891(13) 0.0819(7) Uani 1 1 d . . . . .
F42 F 0.13155(14) 0.94188(11) 0.40869(12) 0.0679(6) Uani 1 1 d . . . . .
C129 C 0.16112(15) 0.81236(15) 0.65820(14) 0.0353(6) Uani 1 1 d . . . . .
C130 C 0.11960(16) 0.88035(16) 0.65339(15) 0.0392(6) Uani 1 1 d . . . . .
H104 H 0.1371 0.9121 0.6208 0.047 Uiso 1 1 calc R U . . .
C131 C 0.05397(17) 0.90378(17) 0.69404(17) 0.0457(7) Uani 1 1 d . . . . .
C132 C 0.02590(17) 0.85866(18) 0.74176(16) 0.0456(7) Uani 1 1 d . . . . .
H105 H -0.0185 0.8742 0.7704 0.055 Uiso 1 1 calc R U . . .
C133 C 0.06473(16) 0.79054(17) 0.74604(15) 0.0404(6) Uani 1 1 d D U . . .
C134 C 0.13051(16) 0.76773(16) 0.70505(15) 0.0381(6) Uani 1 1 d . . . . .
H106 H 0.1554 0.7204 0.7090 0.046 Uiso 1 1 calc R U . . .
C135 C 0.0141(2) 0.9769(2) 0.6864(2) 0.0695(12) Uani 1 1 d . . . . .
F43 F 0.00453(17) 0.99698(18) 0.62455(17) 0.1167(14) Uani 1 1 d . . . . .
F44 F 0.0497(2) 1.01932(15) 0.6933(3) 0.1347(16) Uani 1 1 d . . . . .
F45 F -0.04893(16) 0.99304(15) 0.72402(18) 0.1168(14) Uani 1 1 d . . . . .
C136 C 0.0319(5) 0.7434(4) 0.7969(4) 0.0456(13) Uani 0.569(14) 1 d D U P A 1
F46 F 0.0024(5) 0.7081(4) 0.7705(3) 0.076(2) Uani 0.569(14) 1 d D U P A 1
F47 F 0.0811(3) 0.7002(5) 0.8249(4) 0.084(3) Uani 0.569(14) 1 d D U P A 1
F48 F -0.0174(4) 0.7739(3) 0.8430(3) 0.085(3) Uani 0.569(14) 1 d D U P A 1
C137 C 0.0390(6) 0.7368(6) 0.7967(5) 0.0453(15) Uani 0.431(14) 1 d D U P A 2
F49 F 0.0765(5) 0.6718(3) 0.7931(5) 0.083(3) Uani 0.431(14) 1 d D U P A 2
F50 F 0.0334(6) 0.7497(4) 0.8572(3) 0.080(3) Uani 0.431(14) 1 d D U P A 2
F51 F -0.0260(4) 0.7366(7) 0.7931(6) 0.097(4) Uani 0.431(14) 1 d D U P A 2
Cl1 Cl 0.44061(9) 0.10970(9) 0.71064(9) 0.0763(5) Uani 0.676(2) 1 d . . P . .
Cl2 Cl 0.57680(10) 0.10362(8) 0.73746(9) 0.0787(5) Uani 0.676(2) 1 d . . P . .
Cl3 Cl 0.44999(17) 0.19855(12) 0.79908(10) 0.1222(10) Uani 0.676(2) 1 d . . P .
.
C138 C 0.4928(3) 0.1570(3) 0.7289(3) 0.0622(15) Uani 0.676(2) 1 d . . P . .
H107 H 0.4994 0.1927 0.6917 0.075 Uiso 0.676(2) 1 calc R U P . .
Cl4 Cl 0.61637(10) 0.38212(9) 0.61748(9) 0.0583(5) Uani 0.343(2) 1 d D U P B 1
Cl5 Cl 0.62884(11) 0.23862(10) 0.63025(12) 0.0744(6) Uani 0.343(2) 1 d D U P B
1
Cl6 Cl 0.58332(15) 0.31269(17) 0.74392(13) 0.0655(8) Uani 0.343(2) 1 d D U P B
1
C139 C 0.6388(6) 0.3058(5) 0.6663(5) 0.0464(18) Uani 0.343(2) 1 d D U P B 1
H108 H 0.6893 0.2960 0.6707 0.056 Uiso 0.343(2) 1 calc R U P B 1
Cl7 Cl 0.61637(10) 0.38212(9) 0.61748(9) 0.0583(5) Uani 0.177(2) 1 d D U P C 2
Cl8 Cl 0.62884(11) 0.23862(10) 0.63025(12) 0.0744(6) Uani 0.177(2) 1 d D U P C
2
Cl9 Cl 0.6744(4) 0.3031(4) 0.7287(3) 0.087(2) Uani 0.177(2) 1 d D U P C 2
C140 C 0.6133(10) 0.3101(8) 0.6780(8) 0.050(3) Uani 0.177(2) 1 d D U P C 2
H109 H 0.5644 0.3183 0.7056 0.060 Uiso 0.177(2) 1 calc R U P C 2
Cl10 Cl 0.4152(3) -0.0679(3) 1.0445(3) 0.1078(17) Uani 0.460(3) 1 d D U P D 1
Cl11 Cl 0.2800(3) -0.0238(3) 1.1268(2) 0.1083(15) Uani 0.460(3) 1 d D U P D 1
Cl12 Cl 0.2876(4) -0.0352(5) 0.9907(2) 0.1280(19) Uani 0.460(3) 1 d D U P D 1
C141 C 0.3277(7) -0.0701(7) 1.0582(6) 0.097(3) Uani 0.460(3) 1 d D U P D 1
H110 H 0.3258 -0.1190 1.0688 0.116 Uiso 0.460(3) 1 calc R U P D 1
Cl13 Cl 0.3999(12) -0.1159(12) 1.1008(13) 0.126(7) Uani 0.087(2) 1 d D U P E 2
Cl14 Cl 0.3536(19) -0.0343(16) 0.9861(13) 0.182(10) Uani 0.087(2) 1 d D U P E 2
Cl15 Cl 0.2523(12) -0.0262(18) 1.1132(16) 0.163(11) Uani 0.087(2) 1 d D U P E 2
C142 C 0.3257(16) -0.079(2) 1.0620(15) 0.171(15) Uani 0.087(2) 1 d D U P E 2
H111 H 0.3098 -0.1181 1.0523 0.205 Uiso 0.087(2) 1 calc R U P E 2
Cl16 Cl 0.2969(11) -0.0471(17) 1.0163(9) 0.121(6) Uani 0.125(3) 1 d D U P F 3
Cl17 Cl 0.2890(10) -0.0669(12) 1.1604(8) 0.131(6) Uani 0.125(3) 1 d D U P F 3
Cl18 Cl 0.4259(8) -0.0925(11) 1.0697(12) 0.111(7) Uani 0.125(3) 1 d D U P F 3
C143 C 0.3364(12) -0.0928(18) 1.0819(11) 0.082(7) Uani 0.125(3) 1 d D U P F 3
H112 H 0.3364 -0.1418 1.0820 0.098 Uiso 0.125(3) 1 calc R U P F 3
Cl19 Cl 0.1850(3) -0.1531(3) 0.8181(3) 0.0812(12) Uani 0.387(3) 1 d D U P G 1
Cl20 Cl 0.2278(3) -0.2210(3) 0.9335(3) 0.1257(18) Uani 0.387(3) 1 d D U P G 1
Cl21 Cl 0.2009(5) -0.0749(4) 0.9152(4) 0.159(3) Uani 0.387(3) 1 d D U P G 1
C144 C 0.1746(8) -0.1458(6) 0.9000(6) 0.083(3) Uani 0.387(3) 1 d D U P G 1
H113 H 0.1238 -0.1410 0.9217 0.100 Uiso 0.387(3) 1 calc R U P G 1
Cl22 Cl 0.0893(6) -0.1784(7) 0.9340(7) 0.139(5) Uani 0.156(3) 1 d D U P H 2
Cl23 Cl 0.2302(10) -0.1643(18) 0.9408(9) 0.216(11) Uani 0.156(3) 1 d D U P H 2
Cl24 Cl 0.1691(11) -0.1153(15) 0.8222(7) 0.171(9) Uani 0.156(3) 1 d D U P H 2
C145 C 0.1493(12) -0.1234(16) 0.9094(11) 0.099(7) Uani 0.156(3) 1 d D U P H 2
H114 H 0.1259 -0.0772 0.9262 0.119 Uiso 0.156(3) 1 calc R U P H 2
Cl25 Cl 0.2861(6) -0.1917(7) 0.8913(7) 0.074(4) Uani 0.087(3) 1 d D U P I 3
Cl26 Cl 0.1601(10) -0.1654(11) 0.8372(10) 0.094(6) Uani 0.087(3) 1 d D U P I 3
Cl27 Cl 0.1968(8) -0.0516(6) 0.8763(10) 0.084(5) Uani 0.087(3) 1 d D U P I 3
C146 C 0.1972(12) -0.1394(11) 0.8960(16) 0.057(6) Uani 0.087(3) 1 d D U P I 3
H115 H 0.1687 -0.1458 0.9410 0.068 Uiso 0.087(3) 1 calc R U P I 3
Cl28 Cl 0.0961(6) 0.0679(5) 1.0133(6) 0.190(4) Uani 0.288(3) 1 d D U P J 1
Cl29 Cl 0.0967(7) 0.2055(4) 1.0025(4) 0.148(4) Uani 0.288(3) 1 d D U P J 1
Cl30 Cl 0.1462(4) 0.1143(6) 1.1132(3) 0.170(4) Uani 0.288(3) 1 d D U P J 1
C147 C 0.1417(11) 0.1239(9) 1.0310(8) 0.105(4) Uani 0.288(3) 1 d D U P J 1
H116 H 0.1912 0.1124 1.0046 0.127 Uiso 0.288(3) 1 calc R U P J 1
Cl31 Cl 0.1533(9) 0.1803(10) 1.0540(11) 0.171(7) Uani 0.156(3) 1 d D U P K 2
Cl32 Cl 0.0724(10) 0.0787(7) 1.0762(9) 0.152(5) Uani 0.156(3) 1 d D U P K 2
Cl33 Cl 0.0225(11) 0.2153(9) 1.0018(7) 0.180(7) Uani 0.156(3) 1 d D U P K 2
C148 C 0.0962(15) 0.1467(12) 1.0212(15) 0.129(8) Uani 0.156(3) 1 d D U P K 2
H117 H 0.1243 0.1269 0.9795 0.155 Uiso 0.156(3) 1 calc R U P K 2
Cl34 Cl 0.128(3) 0.1882(19) 1.011(3) 0.153(16) Uani 0.057(3) 1 d D U P L 4
Cl35 Cl 0.1080(16) 0.0760(14) 1.1116(15) 0.111(9) Uani 0.057(3) 1 d D U P L 4
Cl36 Cl 0.225(3) 0.049(3) 0.997(2) 0.21(2) Uani 0.057(3) 1 d D U P L 4
C149 C 0.136(3) 0.098(2) 1.0260(18) 0.131(15) Uani 0.057(3) 1 d D U P L 4
H118 H 0.1037 0.0868 1.0020 0.157 Uiso 0.057(3) 1 calc R U P L 4
O21 O 0.7736(4) 0.3130(4) -0.1256(4) 0.086(2) Uani 0.5 1 d D U P M 1
H119 H 0.7659 0.2897 -0.1512 0.130 Uiso 0.5 1 calc R U P M 1
C150 C 0.7848(11) 0.3756(12) -0.1599(10) 0.085(5) Uani 0.5 1 d D U P M 1
H120 H 0.7957 0.4020 -0.1305 0.127 Uiso 0.5 1 calc R U P M 1
H121 H 0.7418 0.4025 -0.1756 0.127 Uiso 0.5 1 calc R U P M 1
H122 H 0.8246 0.3655 -0.1972 0.127 Uiso 0.5 1 calc R U P M 1
O22 O 0.7281(6) 0.3446(5) -0.1465(4) 0.108(3) Uani 0.5 1 d D U P N 2
H123 H 0.7313 0.3158 -0.1723 0.161 Uiso 0.5 1 calc R U P N 2
C151 C 0.7920(13) 0.3624(16) -0.1581(18) 0.123(9) Uani 0.5 1 d D U P N 2
H124 H 0.7856 0.4018 -0.1340 0.184 Uiso 0.5 1 calc R U P N 2
H125 H 0.8067 0.3744 -0.2050 0.184 Uiso 0.5 1 calc R U P N 2
H126 H 0.8285 0.3233 -0.1434 0.184 Uiso 0.5 1 calc R U P N 2
O23 O -0.1317(6) 0.1832(4) 0.8687(5) 0.105(3) Uani 0.5 1 d D U P O 1
H127 H -0.1440 0.2022 0.9038 0.158 Uiso 0.5 1 calc R U P O 1
C152 C -0.1623(13) 0.1321(10) 0.8750(15) 0.223(13) Uani 0.5 1 d D U P O 1
H128 H -0.1516 0.1128 0.8330 0.335 Uiso 0.5 1 calc R U P O 1
H129 H -0.2138 0.1500 0.8890 0.335 Uiso 0.5 1 calc R U P O 1
H130 H -0.1440 0.0962 0.9078 0.335 Uiso 0.5 1 calc R U P O 1
O24 O -0.2513(4) 0.2555(6) 0.7655(4) 0.112(3) Uani 0.5 1 d D U P P 3
H131 H -0.2071 0.2471 0.7522 0.169 Uiso 0.5 1 calc R U P P 3
C153 C -0.2705(9) 0.1911(9) 0.7904(8) 0.149(6) Uani 0.5 1 d D U P P 3
H132 H -0.3223 0.2005 0.8027 0.224 Uiso 0.5 1 calc R U P P 3
H133 H -0.2497 0.1707 0.8287 0.224 Uiso 0.5 1 calc R U P P 3
H134 H -0.2524 0.1590 0.7563 0.224 Uiso 0.5 1 calc R U P P 3
O25 O -0.1144(7) 0.1381(9) 0.8555(6) 0.148(5) Uani 0.5 1 d . U P Q 2
O26 O -0.1849(16) 0.2040(19) 0.965(2) 0.246(17) Uani 0.25 1 d . U P R 3
O27 O 0.0449(18) 0.0150(19) 0.8690(19) 0.219(14) Uani 0.25 1 d . U P S 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.207(5) . ?
C1 O2 1.293(5) . ?
C1 C2 1.493(5) . ?
O2 H1 0.8400 . ?
C2 C7 1.383(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.392(5) . ?
C3 H2 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.388(4) . ?
C5 N1 1.457(4) . ?
C6 C7 1.395(4) . ?
C6 H4 0.9500 . ?
C7 H5 0.9500 . ?
N1 C12 1.343(4) . ?
N1 C8 1.359(4) . ?
C8 C9 1.370(4) . ?
C8 H6 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H7 0.9500 . ?
C10 C11 1.389(4) . ?
C10 C13 1.480(4) . ?
C11 C12 1.379(4) . ?
C11 H8 0.9500 . ?
C12 H9 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C17 1.399(4) . ?
C14 C15 1.368(4) . ?
C14 H10 0.9500 . ?
C15 N2 1.351(4) . ?
C15 H11 0.9500 . ?
N2 C16 1.352(4) . ?
N2 C18 1.458(4) . ?
C16 C17 1.371(4) . ?
C16 H12 0.9500 . ?
C17 H13 0.9500 . ?
C18 C19 1.383(4) . ?
C18 C23 1.386(4) . ?
C19 C20 1.387(4) . ?
C19 H14 0.9500 . ?
C20 C21 1.389(5) . ?
C20 H15 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C24 1.496(4) . ?
C22 C23 1.391(4) . ?
C22 H16 0.9500 . ?
C23 H17 0.9500 . ?
C24 O3 1.215(5) . ?
C24 O4 1.313(5) . ?
O4 H18 0.8400 . ?
C25 O12 1.371(4) . ?
C25 C26 1.396(5) . ?
C25 C30 1.403(5) . ?
C26 C27 1.392(6) . ?
C26 H19 0.9500 . ?
C27 C28 1.373(6) . ?
C27 H20 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H21 0.9500 . ?
C29 C30 1.397(5) . ?
C29 H22 0.9500 . ?
C30 O5 1.374(4) . ?
O5 C31 1.443(4) . ?
C31 C32 1.498(5) . ?
C31 H23 0.9900 . ?
C31 H24 0.9900 . ?
C32 O6 1.412(4) . ?
C32 H25 0.9900 . ?
C32 H26 0.9900 . ?
O6 C33 1.419(4) . ?
C33 C34 1.503(5) . ?
C33 H27 0.9900 . ?
C33 H28 0.9900 . ?
C34 O7 1.425(4) . ?
C34 H29 0.9900 . ?
C34 H30 0.9900 . ?
O7 C35 1.428(4) . ?
C35 C36 1.495(5) . ?
C35 H31 0.9900 . ?
C35 H32 0.9900 . ?
C36 O8 1.440(4) . ?
C36 H33 0.9900 . ?
C36 H34 0.9900 . ?
O8 C37 1.368(4) . ?
C37 C38 1.392(5) . ?
C37 C42 1.404(5) . ?
C38 C39 1.392(5) . ?
C38 H35 0.9500 . ?
C39 C40 1.368(6) . ?
C39 H36 0.9500 . ?
C40 C41 1.394(5) . ?
C40 H37 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H38 0.9500 . ?
C42 O9 1.377(4) . ?
O9 C43 1.439(4) . ?
C43 C44 1.501(5) . ?
C43 H39 0.9900 . ?
C43 H40 0.9900 . ?
C44 O10 1.427(4) . ?
C44 H41 0.9900 . ?
C44 H42 0.9900 . ?
O10 C45 1.398(5) . ?
C45 C46 1.481(6) . ?
C45 H43 0.9900 . ?
C45 H44 0.9900 . ?
C46 O11 1.400(4) . ?
C46 H45 0.9900 . ?
C46 H46 0.9900 . ?
O11 C47 1.405(4) . ?
C47 C48 1.470(6) . ?
C47 H47 0.9900 . ?
C47 H48 0.9900 . ?
C48 O12 1.433(4) . ?
C48 H49 0.9900 . ?
C48 H50 0.9900 . ?
C49 O20 1.365(4) . ?
C49 C50 1.388(5) . ?
C49 C54 1.416(5) . ?
C50 C51 1.388(6) . ?
C50 H51 0.9500 . ?
C51 C52 1.377(6) . ?
C51 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C52 H53 0.9500 . ?
C53 C54 1.384(5) . ?
C53 H54 0.9500 . ?
C54 O13 1.373(4) . ?
O13 C55 1.441(4) . ?
C55 C56 1.498(4) . ?
C55 H55 0.9900 . ?
C55 H56 0.9900 . ?
C56 O14 1.420(4) . ?
C56 H57 0.9900 . ?
C56 H58 0.9900 . ?
O14 C57 1.425(4) . ?
C57 C58 1.491(5) . ?
C57 H59 0.9900 . ?
C57 H60 0.9900 . ?
C58 O15 1.423(4) . ?
C58 H61 0.9900 . ?
C58 H62 0.9900 . ?
O15 C59 1.431(4) . ?
C59 C60 1.503(5) . ?
C59 H63 0.9900 . ?
C59 H64 0.9900 . ?
C60 O16 1.432(3) . ?
C60 H65 0.9900 . ?
C60 H66 0.9900 . ?
O16 C61 1.371(4) . ?
C61 C62 1.387(4) . ?
C61 C66 1.408(4) . ?
C62 C63 1.395(5) . ?
C62 H67 0.9500 . ?
C63 C64 1.369(5) . ?
C63 H68 0.9500 . ?
C64 C65 1.390(5) . ?
C64 H69 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H70 0.9500 . ?
C66 O17 1.366(4) . ?
O17 C67 1.444(4) . ?
C67 C68 1.499(5) . ?
C67 H71 0.9900 . ?
C67 H72 0.9900 . ?
C68 O18 1.424(4) . ?
C68 H73 0.9900 . ?
C68 H74 0.9900 . ?
O18 C69 1.428(4) . ?
C69 C70 1.495(5) . ?
C69 H75 0.9900 . ?
C69 H76 0.9900 . ?
C70 O19 1.421(4) . ?
C70 H77 0.9900 . ?
C70 H78 0.9900 . ?
O19 C71 1.421(4) . ?
C71 C72 1.504(5) . ?
C71 H79 0.9900 . ?
C71 H80 0.9900 . ?
C72 O20 1.446(4) . ?
C72 H81 0.9900 . ?
C72 H82 0.9900 . ?
B1 C89 1.636(5) . ?
B1 C97 1.641(5) . ?
B1 C81 1.644(4) . ?
B1 C73 1.650(4) . ?
C73 C74 1.391(5) . ?
C73 C78 1.400(5) . ?
C74 C75 1.406(5) . ?
C74 H83 0.9500 . ?
C75 C76 1.372(6) . ?
C75 C79 1.483(6) . ?
C76 C77 1.370(6) . ?
C76 H84 0.9500 . ?
C77 C78 1.390(5) . ?
C77 C80 1.498(6) . ?
C78 H85 0.9500 . ?
C79 F1 1.293(5) . ?
C79 F3 1.311(6) . ?
C79 F2 1.366(5) . ?
C80 F5 1.304(5) . ?
C80 F4 1.315(6) . ?
C80 F6 1.317(5) . ?
C81 C82 1.393(5) . ?
C81 C86 1.404(5) . ?
C82 C83 1.398(4) . ?
C82 H86 0.9500 . ?
C83 C84 1.376(5) . ?
C83 C87 1.501(5) . ?
C84 C85 1.395(5) . ?
C84 H87 0.9500 . ?
C85 C86 1.389(4) . ?
C85 C88 1.487(5) . ?
C86 H88 0.9500 . ?
C87 F8 1.311(4) . ?
C87 F7 1.326(5) . ?
C87 F9 1.330(5) . ?
C88 F10 1.321(5) . ?
C88 F11 1.343(4) . ?
C88 F12 1.350(5) . ?
C89 C90 1.397(5) . ?
C89 C94 1.401(5) . ?
C90 C91 1.386(5) . ?
C90 H89 0.9500 . ?
C91 C92 1.402(7) . ?
C91 C95 1.496(7) . ?
C92 C93 1.385(7) . ?
C92 H90 0.9500 . ?
C93 C94 1.376(6) . ?
C93 C96 1.508(7) . ?
C94 H91 0.9500 . ?
C95 F13 1.303(6) . ?
C95 F14 1.313(6) . ?
C95 F15 1.348(6) . ?
C96 F18 1.287(6) . ?
C96 F17 1.346(6) . ?
C96 F16 1.359(8) . ?
C97 C98 1.395(4) . ?
C97 C102 1.400(4) . ?
C98 C99 1.397(5) . ?
C98 H92 0.9500 . ?
C99 C100 1.378(5) . ?
C99 C103 1.503(5) . ?
C100 C101 1.382(5) . ?
C100 H93 0.9500 . ?
C101 C102 1.396(5) . ?
C101 C104 1.495(5) . ?
C102 H94 0.9500 . ?
C103 F21 1.276(5) . ?
C103 F20 1.314(5) . ?
C103 F19 1.358(6) . ?
C104 F24 1.320(5) . ?
C104 F22 1.330(4) . ?
C104 F23 1.342(4) . ?
B2 C129 1.639(4) . ?
B2 C113 1.646(4) . ?
B2 C105 1.649(4) . ?
B2 C121 1.650(4) . ?
C105 C106 1.398(4) . ?
C105 C110 1.402(4) . ?
C106 C107 1.393(4) . ?
C106 H95 0.9500 . ?
C107 C108 1.388(4) . ?
C107 C111 1.492(5) . ?
C108 C109 1.384(5) . ?
C108 H96 0.9500 . ?
C109 C110 1.393(4) . ?
C109 C112 1.500(4) . ?
C110 H97 0.9500 . ?
C111 F27 1.337(4) . ?
C111 F25 1.342(4) . ?
C111 F26 1.357(4) . ?
C112 F28 1.331(4) . ?
C112 F30 1.334(4) . ?
C112 F29 1.337(4) . ?
C113 C118 1.398(4) . ?
C113 C114 1.407(4) . ?
C114 C115 1.396(4) . ?
C114 H98 0.9500 . ?
C115 C116 1.385(5) . ?
C115 C119 1.491(5) . ?
C116 C117 1.389(5) . ?
C116 H99 0.9500 . ?
C117 C118 1.391(4) . ?
C117 C120 1.492(5) . ?
C118 H100 0.9500 . ?
C119 F33 1.333(4) . ?
C119 F32 1.336(4) . ?
C119 F31 1.352(4) . ?
C120 F34 1.333(4) . ?
C120 F36 1.338(4) . ?
C120 F35 1.351(4) . ?
C121 C126 1.396(4) . ?
C121 C122 1.402(4) . ?
C122 C123 1.392(4) . ?
C122 H101 0.9500 . ?
C123 C124 1.383(5) . ?
C123 C127 1.494(4) . ?
C124 C125 1.385(4) . ?
C124 H102 0.9500 . ?
C125 C126 1.392(4) . ?
C125 C128 1.499(5) . ?
C126 H103 0.9500 . ?
C127 F37 1.334(4) . ?
C127 F39 1.346(4) . ?
C127 F38 1.350(4) . ?
C128 F40 1.323(4) . ?
C128 F42 1.328(5) . ?
C128 F41 1.348(5) . ?
C129 C130 1.397(4) . ?
C129 C134 1.399(4) . ?
C130 C131 1.389(4) . ?
C130 H104 0.9500 . ?
C131 C132 1.392(5) . ?
C131 C135 1.478(5) . ?
C132 C133 1.382(5) . ?
C132 H105 0.9500 . ?
C133 C134 1.393(4) . ?
C133 C136 1.497(9) . ?
C133 C137 1.528(11) . ?
C134 H106 0.9500 . ?
C135 F45 1.306(5) . ?
C135 F44 1.319(6) . ?
C135 F43 1.350(6) . ?
C136 F48 1.299(9) . ?
C136 F47 1.307(9) . ?
C136 F46 1.310(9) . ?
C137 F50 1.317(11) . ?
C137 F49 1.324(11) . ?
C137 F51 1.330(11) . ?
Cl1 C138 1.756(7) . ?
Cl2 C138 1.755(6) . ?
Cl3 C138 1.736(6) . ?
C138 H107 1.0000 . ?
Cl4 C139 1.736(11) . ?
Cl5 C139 1.748(11) . ?
Cl6 C139 1.753(10) . ?
C139 H108 1.0000 . ?
Cl7 C140 1.801(16) . ?
Cl8 C140 1.810(16) . ?
Cl9 C140 1.774(16) . ?
C140 H109 1.0000 . ?
Cl10 C141 1.728(13) . ?
Cl11 C141 1.773(10) . ?
Cl12 C141 1.756(13) . ?
C141 H110 1.0000 . ?
Cl13 C142 1.79(2) . ?
Cl14 C142 1.78(2) . ?
Cl15 C142 1.79(2) . ?
C142 H111 1.0000 . ?
Cl16 C143 1.763(19) . ?
Cl17 C143 1.779(19) . ?
Cl18 C143 1.760(19) . ?
C143 H112 1.0000 . ?
Cl19 C144 1.717(12) . ?
Cl20 C144 1.749(13) . ?
Cl21 C144 1.775(13) . ?
C144 H113 1.0000 . ?
Cl22 C145 1.820(19) . ?
Cl23 C145 1.824(19) . ?
Cl24 C145 1.782(19) . ?
C145 H114 1.0000 . ?
Cl25 C146 1.782(19) . ?
Cl26 C146 1.803(19) . ?
Cl27 C146 1.776(19) . ?
C146 H115 1.0000 . ?
Cl28 C147 1.788(16) . ?
Cl29 C147 1.740(16) . ?
Cl30 C147 1.738(15) . ?
C147 H116 1.0000 . ?
Cl31 C148 1.804(19) . ?
Cl32 C148 1.773(19) . ?
Cl33 C148 1.795(19) . ?
C148 H117 1.0000 . ?
Cl34 C149 1.79(2) . ?
Cl35 C149 1.79(2) . ?
Cl36 C149 1.79(2) . ?
C149 H118 1.0000 . ?
O21 C150 1.420(16) . ?
O21 H119 0.8400 . ?
C150 H120 0.9800 . ?
C150 H121 0.9800 . ?
C150 H122 0.9800 . ?
O22 C151 1.394(18) . ?
O22 H123 0.8400 . ?
C151 H124 0.9800 . ?
C151 H125 0.9800 . ?
C151 H126 0.9800 . ?
O23 C152 1.333(15) . ?
O23 H127 0.8400 . ?
C152 H128 0.9800 . ?
C152 H129 0.9800 . ?
C152 H130 0.9800 . ?
O24 C153 1.466(14) . ?
O24 H131 0.8400 . ?
C153 H132 0.9800 . ?
C153 H133 0.9800 . ?
C153 H134 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.3(3) . . ?
O1 C1 C2 122.9(4) . . ?
O2 C1 C2 113.8(3) . . ?
C1 O2 H1 109.5 . . ?
C7 C2 C3 120.7(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 117.9(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 H3 121.1 . . ?
C3 C4 H3 121.1 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 N1 118.1(3) . . ?
C6 C5 N1 118.6(3) . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 H4 120.9 . . ?
C7 C6 H4 120.9 . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 H5 120.1 . . ?
C6 C7 H5 120.1 . . ?
C12 N1 C8 121.7(2) . . ?
C12 N1 C5 120.6(2) . . ?
C8 N1 C5 117.7(2) . . ?
N1 C8 C9 119.7(3) . . ?
N1 C8 H6 120.2 . . ?
C9 C8 H6 120.2 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H7 120.1 . . ?
C10 C9 H7 120.1 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C13 121.8(3) . . ?
C9 C10 C13 119.0(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H8 120.3 . . ?
C10 C11 H8 120.3 . . ?
N1 C12 C11 120.1(3) . . ?
N1 C12 H9 120.0 . . ?
C11 C12 H9 120.0 . . ?
C14 C13 C17 119.1(3) . . ?
C14 C13 C10 119.7(3) . . ?
C17 C13 C10 121.2(2) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H10 120.2 . . ?
C13 C14 H10 120.2 . . ?
N2 C15 C14 120.2(2) . . ?
N2 C15 H11 119.9 . . ?
C14 C15 H11 119.9 . . ?
C15 N2 C16 121.7(2) . . ?
C15 N2 C18 118.3(2) . . ?
C16 N2 C18 119.9(2) . . ?
N2 C16 C17 119.9(3) . . ?
N2 C16 H12 120.0 . . ?
C17 C16 H12 120.0 . . ?
C16 C17 C13 119.5(3) . . ?
C16 C17 H13 120.3 . . ?
C13 C17 H13 120.3 . . ?
C19 C18 C23 122.9(3) . . ?
C19 C18 N2 118.5(3) . . ?
C23 C18 N2 118.6(3) . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H14 121.0 . . ?
C20 C19 H14 121.0 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H15 119.9 . . ?
C21 C20 H15 119.9 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 C24 121.3(3) . . ?
C20 C21 C24 118.0(3) . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H16 120.1 . . ?
C23 C22 H16 120.1 . . ?
C18 C23 C22 118.3(3) . . ?
C18 C23 H17 120.9 . . ?
C22 C23 H17 120.9 . . ?
O3 C24 O4 124.5(3) . . ?
O3 C24 C21 121.7(4) . . ?
O4 C24 C21 113.9(3) . . ?
C24 O4 H18 109.5 . . ?
O12 C25 C26 124.2(3) . . ?
O12 C25 C30 116.4(3) . . ?
C26 C25 C30 119.3(3) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H19 119.8 . . ?
C25 C26 H19 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H20 119.8 . . ?
C26 C27 H20 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H21 120.0 . . ?
C29 C28 H21 120.0 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H22 119.6 . . ?
C30 C29 H22 119.6 . . ?
O5 C30 C29 124.0(3) . . ?
O5 C30 C25 116.8(3) . . ?
C29 C30 C25 119.2(3) . . ?
C30 O5 C31 115.5(3) . . ?
O5 C31 C32 110.8(3) . . ?
O5 C31 H23 109.5 . . ?
C32 C31 H23 109.5 . . ?
O5 C31 H24 109.5 . . ?
C32 C31 H24 109.5 . . ?
H23 C31 H24 108.1 . . ?
O6 C32 C31 113.0(3) . . ?
O6 C32 H25 109.0 . . ?
C31 C32 H25 109.0 . . ?
O6 C32 H26 109.0 . . ?
C31 C32 H26 109.0 . . ?
H25 C32 H26 107.8 . . ?
C32 O6 C33 112.8(3) . . ?
O6 C33 C34 110.5(3) . . ?
O6 C33 H27 109.5 . . ?
C34 C33 H27 109.5 . . ?
O6 C33 H28 109.5 . . ?
C34 C33 H28 109.5 . . ?
H27 C33 H28 108.1 . . ?
O7 C34 C33 108.9(3) . . ?
O7 C34 H29 109.9 . . ?
C33 C34 H29 109.9 . . ?
O7 C34 H30 109.9 . . ?
C33 C34 H30 109.9 . . ?
H29 C34 H30 108.3 . . ?
C34 O7 C35 113.7(3) . . ?
O7 C35 C36 107.9(3) . . ?
O7 C35 H31 110.1 . . ?
C36 C35 H31 110.1 . . ?
O7 C35 H32 110.1 . . ?
C36 C35 H32 110.1 . . ?
H31 C35 H32 108.4 . . ?
O8 C36 C35 108.4(3) . . ?
O8 C36 H33 110.0 . . ?
C35 C36 H33 110.0 . . ?
O8 C36 H34 110.0 . . ?
C35 C36 H34 110.0 . . ?
H33 C36 H34 108.4 . . ?
C37 O8 C36 117.5(3) . . ?
O8 C37 C38 125.0(3) . . ?
O8 C37 C42 115.9(3) . . ?
C38 C37 C42 119.1(3) . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H35 119.7 . . ?
C39 C38 H35 119.7 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H36 119.9 . . ?
C38 C39 H36 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H37 119.9 . . ?
C41 C40 H37 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H38 119.9 . . ?
C40 C41 H38 119.9 . . ?
O9 C42 C41 123.7(3) . . ?
O9 C42 C37 116.5(3) . . ?
C41 C42 C37 119.8(3) . . ?
C42 O9 C43 116.1(2) . . ?
O9 C43 C44 109.6(3) . . ?
O9 C43 H39 109.8 . . ?
C44 C43 H39 109.8 . . ?
O9 C43 H40 109.8 . . ?
C44 C43 H40 109.8 . . ?
H39 C43 H40 108.2 . . ?
O10 C44 C43 109.2(3) . . ?
O10 C44 H41 109.8 . . ?
C43 C44 H41 109.8 . . ?
O10 C44 H42 109.8 . . ?
C43 C44 H42 109.8 . . ?
H41 C44 H42 108.3 . . ?
C45 O10 C44 112.4(3) . . ?
O10 C45 C46 111.3(3) . . ?
O10 C45 H43 109.4 . . ?
C46 C45 H43 109.4 . . ?
O10 C45 H44 109.4 . . ?
C46 C45 H44 109.4 . . ?
H43 C45 H44 108.0 . . ?
O11 C46 C45 111.6(3) . . ?
O11 C46 H45 109.3 . . ?
C45 C46 H45 109.3 . . ?
O11 C46 H46 109.3 . . ?
C45 C46 H46 109.3 . . ?
H45 C46 H46 108.0 . . ?
C46 O11 C47 117.7(3) . . ?
O11 C47 C48 109.8(3) . . ?
O11 C47 H47 109.7 . . ?
C48 C47 H47 109.7 . . ?
O11 C47 H48 109.7 . . ?
C48 C47 H48 109.7 . . ?
H47 C47 H48 108.2 . . ?
O12 C48 C47 110.8(3) . . ?
O12 C48 H49 109.5 . . ?
C47 C48 H49 109.5 . . ?
O12 C48 H50 109.5 . . ?
C47 C48 H50 109.5 . . ?
H49 C48 H50 108.1 . . ?
C25 O12 C48 116.4(3) . . ?
O20 C49 C50 124.6(3) . . ?
O20 C49 C54 116.3(3) . . ?
C50 C49 C54 119.2(3) . . ?
C49 C50 C51 120.7(4) . . ?
C49 C50 H51 119.7 . . ?
C51 C50 H51 119.7 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H52 119.9 . . ?
C50 C51 H52 119.9 . . ?
C51 C52 C53 119.9(4) . . ?
C51 C52 H53 120.0 . . ?
C53 C52 H53 120.0 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H54 119.7 . . ?
C52 C53 H54 119.7 . . ?
O13 C54 C53 124.8(3) . . ?
O13 C54 C49 115.7(3) . . ?
C53 C54 C49 119.5(3) . . ?
C54 O13 C55 115.7(2) . . ?
O13 C55 C56 110.3(3) . . ?
O13 C55 H55 109.6 . . ?
C56 C55 H55 109.6 . . ?
O13 C55 H56 109.6 . . ?
C56 C55 H56 109.6 . . ?
H55 C55 H56 108.1 . . ?
O14 C56 C55 111.0(2) . . ?
O14 C56 H57 109.4 . . ?
C55 C56 H57 109.4 . . ?
O14 C56 H58 109.4 . . ?
C55 C56 H58 109.4 . . ?
H57 C56 H58 108.0 . . ?
C56 O14 C57 112.5(2) . . ?
O14 C57 C58 110.0(2) . . ?
O14 C57 H59 109.7 . . ?
C58 C57 H59 109.7 . . ?
O14 C57 H60 109.7 . . ?
C58 C57 H60 109.7 . . ?
H59 C57 H60 108.2 . . ?
O15 C58 C57 109.0(3) . . ?
O15 C58 H61 109.9 . . ?
C57 C58 H61 109.9 . . ?
O15 C58 H62 109.9 . . ?
C57 C58 H62 109.9 . . ?
H61 C58 H62 108.3 . . ?
C58 O15 C59 114.0(2) . . ?
O15 C59 C60 107.1(3) . . ?
O15 C59 H63 110.3 . . ?
C60 C59 H63 110.3 . . ?
O15 C59 H64 110.3 . . ?
C60 C59 H64 110.3 . . ?
H63 C59 H64 108.5 . . ?
O16 C60 C59 108.1(2) . . ?
O16 C60 H65 110.1 . . ?
C59 C60 H65 110.1 . . ?
O16 C60 H66 110.1 . . ?
C59 C60 H66 110.1 . . ?
H65 C60 H66 108.4 . . ?
C61 O16 C60 117.7(2) . . ?
O16 C61 C62 125.3(3) . . ?
O16 C61 C66 115.4(3) . . ?
C62 C61 C66 119.4(3) . . ?
C61 C62 C63 120.4(3) . . ?
C61 C62 H67 119.8 . . ?
C63 C62 H67 119.8 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H68 119.9 . . ?
C62 C63 H68 119.9 . . ?
C63 C64 C65 120.2(3) . . ?
C63 C64 H69 119.9 . . ?
C65 C64 H69 119.9 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H70 119.7 . . ?
C64 C65 H70 119.7 . . ?
O17 C66 C65 125.1(3) . . ?
O17 C66 C61 115.6(3) . . ?
C65 C66 C61 119.3(3) . . ?
C66 O17 C67 116.0(2) . . ?
O17 C67 C68 109.6(3) . . ?
O17 C67 H71 109.7 . . ?
C68 C67 H71 109.7 . . ?
O17 C67 H72 109.7 . . ?
C68 C67 H72 109.7 . . ?
H71 C67 H72 108.2 . . ?
O18 C68 C67 110.6(3) . . ?
O18 C68 H73 109.5 . . ?
C67 C68 H73 109.5 . . ?
O18 C68 H74 109.5 . . ?
C67 C68 H74 109.5 . . ?
H73 C68 H74 108.1 . . ?
C68 O18 C69 112.3(2) . . ?
O18 C69 C70 109.5(2) . . ?
O18 C69 H75 109.8 . . ?
C70 C69 H75 109.8 . . ?
O18 C69 H76 109.8 . . ?
C70 C69 H76 109.8 . . ?
H75 C69 H76 108.2 . . ?
O19 C70 C69 109.0(3) . . ?
O19 C70 H77 109.9 . . ?
C69 C70 H77 109.9 . . ?
O19 C70 H78 109.9 . . ?
C69 C70 H78 109.9 . . ?
H77 C70 H78 108.3 . . ?
C71 O19 C70 113.5(3) . . ?
O19 C71 C72 107.7(3) . . ?
O19 C71 H79 110.2 . . ?
C72 C71 H79 110.2 . . ?
O19 C71 H80 110.2 . . ?
C72 C71 H80 110.2 . . ?
H79 C71 H80 108.5 . . ?
O20 C72 C71 108.0(3) . . ?
O20 C72 H81 110.1 . . ?
C71 C72 H81 110.1 . . ?
O20 C72 H82 110.1 . . ?
C71 C72 H82 110.1 . . ?
H81 C72 H82 108.4 . . ?
C49 O20 C72 116.7(2) . . ?
C89 B1 C97 104.5(2) . . ?
C89 B1 C81 114.0(3) . . ?
C97 B1 C81 112.6(3) . . ?
C89 B1 C73 109.8(3) . . ?
C97 B1 C73 112.7(3) . . ?
C81 B1 C73 103.5(2) . . ?
C74 C73 C78 116.2(3) . . ?
C74 C73 B1 122.4(3) . . ?
C78 C73 B1 121.2(3) . . ?
C73 C74 C75 121.0(3) . . ?
C73 C74 H83 119.5 . . ?
C75 C74 H83 119.5 . . ?
C76 C75 C74 121.3(3) . . ?
C76 C75 C79 119.7(3) . . ?
C74 C75 C79 119.0(4) . . ?
C77 C76 C75 118.6(3) . . ?
C77 C76 H84 120.7 . . ?
C75 C76 H84 120.7 . . ?
C76 C77 C78 120.6(3) . . ?
C76 C77 C80 121.8(3) . . ?
C78 C77 C80 117.6(4) . . ?
C77 C78 C73 122.3(3) . . ?
C77 C78 H85 118.8 . . ?
C73 C78 H85 118.8 . . ?
F1 C79 F3 111.5(5) . . ?
F1 C79 F2 103.9(4) . . ?
F3 C79 F2 100.9(4) . . ?
F1 C79 C75 113.4(4) . . ?
F3 C79 C75 113.6(3) . . ?
F2 C79 C75 112.4(4) . . ?
F5 C80 F4 105.5(4) . . ?
F5 C80 F6 104.4(4) . . ?
F4 C80 F6 107.5(5) . . ?
F5 C80 C77 113.8(4) . . ?
F4 C80 C77 113.3(3) . . ?
F6 C80 C77 111.6(3) . . ?
C82 C81 C86 115.8(3) . . ?
C82 C81 B1 123.7(3) . . ?
C86 C81 B1 120.1(3) . . ?
C81 C82 C83 122.3(3) . . ?
C81 C82 H86 118.9 . . ?
C83 C82 H86 118.9 . . ?
C84 C83 C82 120.8(3) . . ?
C84 C83 C87 120.3(3) . . ?
C82 C83 C87 118.8(3) . . ?
C83 C84 C85 118.1(3) . . ?
C83 C84 H87 121.0 . . ?
C85 C84 H87 121.0 . . ?
C86 C85 C84 120.8(3) . . ?
C86 C85 C88 121.1(3) . . ?
C84 C85 C88 118.1(3) . . ?
C85 C86 C81 122.1(3) . . ?
C85 C86 H88 119.0 . . ?
C81 C86 H88 119.0 . . ?
F8 C87 F7 106.5(3) . . ?
F8 C87 F9 106.5(3) . . ?
F7 C87 F9 104.0(4) . . ?
F8 C87 C83 113.3(3) . . ?
F7 C87 C83 113.4(3) . . ?
F9 C87 C83 112.5(3) . . ?
F10 C88 F11 106.0(4) . . ?
F10 C88 F12 106.8(3) . . ?
F11 C88 F12 105.0(3) . . ?
F10 C88 C85 114.2(3) . . ?
F11 C88 C85 112.3(3) . . ?
F12 C88 C85 112.0(4) . . ?
C90 C89 C94 116.1(3) . . ?
C90 C89 B1 119.4(3) . . ?
C94 C89 B1 124.5(3) . . ?
C91 C90 C89 122.1(4) . . ?
C91 C90 H89 119.0 . . ?
C89 C90 H89 119.0 . . ?
C90 C91 C92 120.1(4) . . ?
C90 C91 C95 119.4(4) . . ?
C92 C91 C95 120.5(4) . . ?
C93 C92 C91 118.6(4) . . ?
C93 C92 H90 120.7 . . ?
C91 C92 H90 120.7 . . ?
C94 C93 C92 120.4(4) . . ?
C94 C93 C96 119.0(4) . . ?
C92 C93 C96 120.5(4) . . ?
C93 C94 C89 122.5(4) . . ?
C93 C94 H91 118.7 . . ?
C89 C94 H91 118.7 . . ?
F13 C95 F14 109.4(5) . . ?
F13 C95 F15 107.5(5) . . ?
F14 C95 F15 103.1(4) . . ?
F13 C95 C91 112.3(4) . . ?
F14 C95 C91 113.1(5) . . ?
F15 C95 C91 111.0(5) . . ?
F18 C96 F17 108.3(5) . . ?
F18 C96 F16 104.4(5) . . ?
F17 C96 F16 106.4(5) . . ?
F18 C96 C93 114.4(5) . . ?
F17 C96 C93 110.1(4) . . ?
F16 C96 C93 112.8(5) . . ?
C98 C97 C102 116.1(3) . . ?
C98 C97 B1 121.8(3) . . ?
C102 C97 B1 121.8(3) . . ?
C97 C98 C99 122.0(3) . . ?
C97 C98 H92 119.0 . . ?
C99 C98 H92 119.0 . . ?
C100 C99 C98 120.7(3) . . ?
C100 C99 C103 120.1(3) . . ?
C98 C99 C103 119.2(3) . . ?
C99 C100 C101 118.7(3) . . ?
C99 C100 H93 120.7 . . ?
C101 C100 H93 120.7 . . ?
C100 C101 C102 120.5(3) . . ?
C100 C101 C104 118.9(3) . . ?
C102 C101 C104 120.6(3) . . ?
C101 C102 C97 122.1(3) . . ?
C101 C102 H94 119.0 . . ?
C97 C102 H94 119.0 . . ?
F21 C103 F20 108.3(5) . . ?
F21 C103 F19 107.8(5) . . ?
F20 C103 F19 102.0(3) . . ?
F21 C103 C99 113.5(4) . . ?
F20 C103 C99 113.5(4) . . ?
F19 C103 C99 111.0(4) . . ?
F24 C104 F22 106.1(3) . . ?
F24 C104 F23 107.2(3) . . ?
F22 C104 F23 105.1(3) . . ?
F24 C104 C101 113.2(3) . . ?
F22 C104 C101 113.1(3) . . ?
F23 C104 C101 111.5(3) . . ?
C129 B2 C113 114.1(2) . . ?
C129 B2 C105 112.7(2) . . ?
C113 B2 C105 105.0(2) . . ?
C129 B2 C121 105.9(2) . . ?
C113 B2 C121 110.5(2) . . ?
C105 B2 C121 108.7(2) . . ?
C106 C105 C110 115.5(3) . . ?
C106 C105 B2 119.0(2) . . ?
C110 C105 B2 125.4(3) . . ?
C107 C106 C105 122.3(3) . . ?
C107 C106 H95 118.8 . . ?
C105 C106 H95 118.8 . . ?
C108 C107 C106 121.2(3) . . ?
C108 C107 C111 121.1(3) . . ?
C106 C107 C111 117.6(3) . . ?
C109 C108 C107 117.4(3) . . ?
C109 C108 H96 121.3 . . ?
C107 C108 H96 121.3 . . ?
C108 C109 C110 121.4(3) . . ?
C108 C109 C112 120.3(3) . . ?
C110 C109 C112 118.3(3) . . ?
C109 C110 C105 122.2(3) . . ?
C109 C110 H97 118.9 . . ?
C105 C110 H97 118.9 . . ?
F27 C111 F25 106.4(3) . . ?
F27 C111 F26 106.2(2) . . ?
F25 C111 F26 105.8(3) . . ?
F27 C111 C107 113.7(3) . . ?
F25 C111 C107 112.4(2) . . ?
F26 C111 C107 111.7(3) . . ?
F28 C112 F30 106.0(3) . . ?
F28 C112 F29 107.2(3) . . ?
F30 C112 F29 105.7(3) . . ?
F28 C112 C109 113.1(3) . . ?
F30 C112 C109 112.2(3) . . ?
F29 C112 C109 112.1(3) . . ?
C118 C113 C114 115.2(3) . . ?
C118 C113 B2 120.3(3) . . ?
C114 C113 B2 124.3(3) . . ?
C115 C114 C113 122.1(3) . . ?
C115 C114 H98 119.0 . . ?
C113 C114 H98 119.0 . . ?
C116 C115 C114 121.3(3) . . ?
C116 C115 C119 117.9(3) . . ?
C114 C115 C119 120.7(3) . . ?
C115 C116 C117 117.5(3) . . ?
C115 C116 H99 121.2 . . ?
C117 C116 H99 121.2 . . ?
C116 C117 C118 121.0(3) . . ?
C116 C117 C120 120.6(3) . . ?
C118 C117 C120 118.4(3) . . ?
C117 C118 C113 122.8(3) . . ?
C117 C118 H100 118.6 . . ?
C113 C118 H100 118.6 . . ?
F33 C119 F32 107.5(3) . . ?
F33 C119 F31 105.5(3) . . ?
F32 C119 F31 105.4(3) . . ?
F33 C119 C115 113.6(3) . . ?
F32 C119 C115 112.0(3) . . ?
F31 C119 C115 112.3(3) . . ?
F34 C120 F36 107.1(3) . . ?
F34 C120 F35 106.7(3) . . ?
F36 C120 F35 105.6(3) . . ?
F34 C120 C117 113.4(3) . . ?
F36 C120 C117 112.3(3) . . ?
F35 C120 C117 111.2(3) . . ?
C126 C121 C122 115.4(3) . . ?
C126 C121 B2 122.2(2) . . ?
C122 C121 B2 122.4(3) . . ?
C123 C122 C121 121.8(3) . . ?
C123 C122 H101 119.1 . . ?
C121 C122 H101 119.1 . . ?
C124 C123 C122 121.5(3) . . ?
C124 C123 C127 119.4(3) . . ?
C122 C123 C127 119.1(3) . . ?
C123 C124 C125 117.7(3) . . ?
C123 C124 H102 121.1 . . ?
C125 C124 H102 121.1 . . ?
C124 C125 C126 120.5(3) . . ?
C124 C125 C128 120.8(3) . . ?
C126 C125 C128 118.6(3) . . ?
C125 C126 C121 123.0(3) . . ?
C125 C126 H103 118.5 . . ?
C121 C126 H103 118.5 . . ?
F37 C127 F39 107.2(3) . . ?
F37 C127 F38 105.3(3) . . ?
F39 C127 F38 105.8(3) . . ?
F37 C127 C123 113.0(3) . . ?
F39 C127 C123 112.6(3) . . ?
F38 C127 C123 112.4(3) . . ?
F40 C128 F42 106.6(3) . . ?
F40 C128 F41 108.6(3) . . ?
F42 C128 F41 102.7(3) . . ?
F40 C128 C125 113.1(3) . . ?
F42 C128 C125 112.9(3) . . ?
F41 C128 C125 112.2(3) . . ?
C130 C129 C134 115.3(3) . . ?
C130 C129 B2 121.4(3) . . ?
C134 C129 B2 123.1(3) . . ?
C131 C130 C129 123.1(3) . . ?
C131 C130 H104 118.4 . . ?
C129 C130 H104 118.4 . . ?
C130 C131 C132 120.2(3) . . ?
C130 C131 C135 119.7(3) . . ?
C132 C131 C135 120.1(3) . . ?
C133 C132 C131 117.8(3) . . ?
C133 C132 H105 121.1 . . ?
C131 C132 H105 121.1 . . ?
C132 C133 C134 121.4(3) . . ?
C132 C133 C136 116.2(4) . . ?
C134 C133 C136 122.5(4) . . ?
C132 C133 C137 122.1(5) . . ?
C134 C133 C137 116.5(5) . . ?
C133 C134 C129 122.1(3) . . ?
C133 C134 H106 119.0 . . ?
C129 C134 H106 119.0 . . ?
F45 C135 F44 108.9(4) . . ?
F45 C135 F43 106.2(4) . . ?
F44 C135 F43 100.6(4) . . ?
F45 C135 C131 115.1(3) . . ?
F44 C135 C131 113.0(4) . . ?
F43 C135 C131 111.8(4) . . ?
F48 C136 F47 107.3(7) . . ?
F48 C136 F46 105.9(7) . . ?
F47 C136 F46 108.4(7) . . ?
F48 C136 C133 114.9(6) . . ?
F47 C136 C133 109.4(6) . . ?
F46 C136 C133 110.7(7) . . ?
F50 C137 F49 105.5(9) . . ?
F50 C137 F51 104.9(9) . . ?
F49 C137 F51 104.4(9) . . ?
F50 C137 C133 112.7(8) . . ?
F49 C137 C133 117.6(8) . . ?
F51 C137 C133 110.6(8) . . ?
Cl3 C138 Cl2 110.8(4) . . ?
Cl3 C138 Cl1 110.4(4) . . ?
Cl2 C138 Cl1 110.9(3) . . ?
Cl3 C138 H107 108.2 . . ?
Cl2 C138 H107 108.2 . . ?
Cl1 C138 H107 108.2 . . ?
Cl4 C139 Cl5 109.3(6) . . ?
Cl4 C139 Cl6 109.8(6) . . ?
Cl5 C139 Cl6 109.3(5) . . ?
Cl4 C139 H108 109.4 . . ?
Cl5 C139 H108 109.4 . . ?
Cl6 C139 H108 109.4 . . ?
Cl9 C140 Cl7 109.4(9) . . ?
Cl9 C140 Cl8 117.0(10) . . ?
Cl7 C140 Cl8 103.8(8) . . ?
Cl9 C140 H109 108.8 . . ?
Cl7 C140 H109 108.8 . . ?
Cl8 C140 H109 108.8 . . ?
Cl10 C141 Cl12 113.1(8) . . ?
Cl10 C141 Cl11 108.2(7) . . ?
Cl12 C141 Cl11 109.7(7) . . ?
Cl10 C141 H110 108.6 . . ?
Cl12 C141 H110 108.6 . . ?
Cl11 C141 H110 108.6 . . ?
Cl14 C142 Cl13 109.2(17) . . ?
Cl14 C142 Cl15 112.2(18) . . ?
Cl13 C142 Cl15 112.4(18) . . ?
Cl14 C142 H111 107.6 . . ?
Cl13 C142 H111 107.6 . . ?
Cl15 C142 H111 107.6 . . ?
Cl18 C143 Cl16 111.8(14) . . ?
Cl18 C143 Cl17 110.9(14) . . ?
Cl16 C143 Cl17 114.6(15) . . ?
Cl18 C143 H112 106.3 . . ?
Cl16 C143 H112 106.3 . . ?
Cl17 C143 H112 106.3 . . ?
Cl19 C144 Cl20 107.9(7) . . ?
Cl19 C144 Cl21 112.8(8) . . ?
Cl20 C144 Cl21 108.1(8) . . ?
Cl19 C144 H113 109.3 . . ?
Cl20 C144 H113 109.3 . . ?
Cl21 C144 H113 109.3 . . ?
Cl24 C145 Cl22 106.3(13) . . ?
Cl24 C145 Cl23 110.2(14) . . ?
Cl22 C145 Cl23 109.3(14) . . ?
Cl24 C145 H114 110.3 . . ?
Cl22 C145 H114 110.3 . . ?
Cl23 C145 H114 110.3 . . ?
Cl27 C146 Cl25 109.9(14) . . ?
Cl27 C146 Cl26 109.3(15) . . ?
Cl25 C146 Cl26 107.8(14) . . ?
Cl27 C146 H115 109.9 . . ?
Cl25 C146 H115 109.9 . . ?
Cl26 C146 H115 109.9 . . ?
Cl30 C147 Cl29 115.1(10) . . ?
Cl30 C147 Cl28 111.9(11) . . ?
Cl29 C147 Cl28 104.4(10) . . ?
Cl30 C147 H116 108.4 . . ?
Cl29 C147 H116 108.4 . . ?
Cl28 C147 H116 108.4 . . ?
Cl32 C148 Cl33 114.6(15) . . ?
Cl32 C148 Cl31 109.2(14) . . ?
Cl33 C148 Cl31 109.9(14) . . ?
Cl32 C148 H117 107.6 . . ?
Cl33 C148 H117 107.6 . . ?
Cl31 C148 H117 107.6 . . ?
Cl34 C149 Cl35 110.1(17) . . ?
Cl34 C149 Cl36 110.7(18) . . ?
Cl35 C149 Cl36 110.2(17) . . ?
Cl34 C149 H118 108.6 . . ?
Cl35 C149 H118 108.6 . . ?
Cl36 C149 H118 108.6 . . ?
C150 O21 H119 109.5 . . ?
O21 C150 H120 109.5 . . ?
O21 C150 H121 109.5 . . ?
H120 C150 H121 109.5 . . ?
O21 C150 H122 109.5 . . ?
H120 C150 H122 109.5 . . ?
H121 C150 H122 109.5 . . ?
C151 O22 H123 109.5 . . ?
O22 C151 H124 109.5 . . ?
O22 C151 H125 109.5 . . ?
H124 C151 H125 109.5 . . ?
O22 C151 H126 109.5 . . ?
H124 C151 H126 109.5 . . ?
H125 C151 H126 109.5 . . ?
C152 O23 H127 109.5 . . ?
O23 C152 H128 109.5 . . ?
O23 C152 H129 109.5 . . ?
H128 C152 H129 109.5 . . ?
O23 C152 H130 109.5 . . ?
H128 C152 H130 109.5 . . ?
H129 C152 H130 109.5 . . ?
C153 O24 H131 109.5 . . ?
O24 C153 H132 109.5 . . ?
O24 C153 H133 109.5 . . ?
H132 C153 H133 109.5 . . ?
O24 C153 H134 109.5 . . ?
H132 C153 H134 109.5 . . ?
H133 C153 H134 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 163.2(4) . . . . ?
O2 C1 C2 C7 -17.2(5) . . . . ?
O1 C1 C2 C3 -15.6(6) . . . . ?
O2 C1 C2 C3 164.0(4) . . . . ?
C7 C2 C3 C4 1.5(5) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 -2.6(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C4 C5 N1 -175.5(3) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
N1 C5 C6 C7 178.3(3) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
C1 C2 C7 C6 -177.4(3) . . . . ?
C5 C6 C7 C2 -3.0(5) . . . . ?
C4 C5 N1 C12 -131.1(3) . . . . ?
C6 C5 N1 C12 52.3(4) . . . . ?
C4 C5 N1 C8 49.7(4) . . . . ?
C6 C5 N1 C8 -126.9(3) . . . . ?
C12 N1 C8 C9 1.2(4) . . . . ?
C5 N1 C8 C9 -179.6(2) . . . . ?
N1 C8 C9 C10 -2.2(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C8 C9 C10 C13 -178.6(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C13 C10 C11 C12 -179.5(3) . . . . ?
C8 N1 C12 C11 0.8(4) . . . . ?
C5 N1 C12 C11 -178.4(3) . . . . ?
C10 C11 C12 N1 -1.7(4) . . . . ?
C11 C10 C13 C14 135.2(3) . . . . ?
C9 C10 C13 C14 -44.9(4) . . . . ?
C11 C10 C13 C17 -46.7(4) . . . . ?
C9 C10 C13 C17 133.1(3) . . . . ?
C17 C13 C14 C15 -0.1(4) . . . . ?
C10 C13 C14 C15 178.0(3) . . . . ?
C13 C14 C15 N2 -0.6(4) . . . . ?
C14 C15 N2 C16 0.2(4) . . . . ?
C14 C15 N2 C18 -179.2(2) . . . . ?
C15 N2 C16 C17 0.9(4) . . . . ?
C18 N2 C16 C17 -179.6(3) . . . . ?
N2 C16 C17 C13 -1.6(4) . . . . ?
C14 C13 C17 C16 1.2(4) . . . . ?
C10 C13 C17 C16 -176.8(3) . . . . ?
C15 N2 C18 C19 -104.3(3) . . . . ?
C16 N2 C18 C19 76.2(3) . . . . ?
C15 N2 C18 C23 74.5(3) . . . . ?
C16 N2 C18 C23 -105.0(3) . . . . ?
C23 C18 C19 C20 -0.5(4) . . . . ?
N2 C18 C19 C20 178.2(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C24 -178.4(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C24 C21 C22 C23 177.7(3) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
N2 C18 C23 C22 -178.8(2) . . . . ?
C21 C22 C23 C18 0.8(4) . . . . ?
C22 C21 C24 O3 -167.2(3) . . . . ?
C20 C21 C24 O3 11.5(5) . . . . ?
C22 C21 C24 O4 13.1(4) . . . . ?
C20 C21 C24 O4 -168.3(3) . . . . ?
O12 C25 C26 C27 179.5(3) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C28 C29 C30 O5 -179.7(3) . . . . ?
C28 C29 C30 C25 -0.2(5) . . . . ?
O12 C25 C30 O5 0.0(4) . . . . ?
C26 C25 C30 O5 179.8(3) . . . . ?
O12 C25 C30 C29 -179.5(3) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
C29 C30 O5 C31 -11.0(4) . . . . ?
C25 C30 O5 C31 169.5(3) . . . . ?
C30 O5 C31 C32 -169.8(3) . . . . ?
O5 C31 C32 O6 -75.4(4) . . . . ?
C31 C32 O6 C33 -143.1(3) . . . . ?
C32 O6 C33 C34 -167.1(3) . . . . ?
O6 C33 C34 O7 -60.1(4) . . . . ?
C33 C34 O7 C35 -174.2(3) . . . . ?
C34 O7 C35 C36 -173.2(3) . . . . ?
O7 C35 C36 O8 74.2(4) . . . . ?
C35 C36 O8 C37 -170.7(3) . . . . ?
C36 O8 C37 C38 7.0(5) . . . . ?
C36 O8 C37 C42 -173.7(3) . . . . ?
O8 C37 C38 C39 179.4(3) . . . . ?
C42 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C40 C41 C42 O9 -179.0(3) . . . . ?
C40 C41 C42 C37 0.7(5) . . . . ?
O8 C37 C42 O9 -0.3(4) . . . . ?
C38 C37 C42 O9 179.1(3) . . . . ?
O8 C37 C42 C41 180.0(3) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
C41 C42 O9 C43 -17.0(4) . . . . ?
C37 C42 O9 C43 163.3(3) . . . . ?
C42 O9 C43 C44 -175.2(2) . . . . ?
O9 C43 C44 O10 -90.3(3) . . . . ?
C43 C44 O10 C45 178.2(3) . . . . ?
C44 O10 C45 C46 169.8(3) . . . . ?
O10 C45 C46 O11 51.0(5) . . . . ?
C45 C46 O11 C47 158.2(4) . . . . ?
C46 O11 C47 C48 153.0(4) . . . . ?
O11 C47 C48 O12 64.1(4) . . . . ?
C26 C25 O12 C48 2.4(5) . . . . ?
C30 C25 O12 C48 -177.9(3) . . . . ?
C47 C48 O12 C25 -173.9(3) . . . . ?
O20 C49 C50 C51 179.5(3) . . . . ?
C54 C49 C50 C51 -0.2(5) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C50 C51 C52 C53 -0.3(6) . . . . ?
C51 C52 C53 C54 0.5(6) . . . . ?
C52 C53 C54 O13 178.3(3) . . . . ?
C52 C53 C54 C49 -0.6(5) . . . . ?
O20 C49 C54 O13 1.7(4) . . . . ?
C50 C49 C54 O13 -178.5(3) . . . . ?
O20 C49 C54 C53 -179.3(3) . . . . ?
C50 C49 C54 C53 0.5(5) . . . . ?
C53 C54 O13 C55 -2.7(4) . . . . ?
C49 C54 O13 C55 176.2(3) . . . . ?
C54 O13 C55 C56 -170.3(3) . . . . ?
O13 C55 C56 O14 -71.3(3) . . . . ?
C55 C56 O14 C57 -157.2(3) . . . . ?
C56 O14 C57 C58 -170.2(3) . . . . ?
O14 C57 C58 O15 -58.9(3) . . . . ?
C57 C58 O15 C59 -175.3(2) . . . . ?
C58 O15 C59 C60 -174.4(2) . . . . ?
O15 C59 C60 O16 78.7(3) . . . . ?
C59 C60 O16 C61 -170.4(2) . . . . ?
C60 O16 C61 C62 8.0(4) . . . . ?
C60 O16 C61 C66 -172.1(3) . . . . ?
O16 C61 C62 C63 179.6(3) . . . . ?
C66 C61 C62 C63 -0.3(4) . . . . ?
C61 C62 C63 C64 -0.6(5) . . . . ?
C62 C63 C64 C65 0.7(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C64 C65 C66 O17 178.9(3) . . . . ?
C64 C65 C66 C61 -1.2(4) . . . . ?
O16 C61 C66 O17 1.2(4) . . . . ?
C62 C61 C66 O17 -178.9(3) . . . . ?
O16 C61 C66 C65 -178.7(3) . . . . ?
C62 C61 C66 C65 1.2(4) . . . . ?
C65 C66 O17 C67 -13.7(4) . . . . ?
C61 C66 O17 C67 166.4(3) . . . . ?
C66 O17 C67 C68 -167.7(2) . . . . ?
O17 C67 C68 O18 -70.3(3) . . . . ?
C67 C68 O18 C69 -159.9(3) . . . . ?
C68 O18 C69 C70 -168.7(3) . . . . ?
O18 C69 C70 O19 -54.7(3) . . . . ?
C69 C70 O19 C71 -175.0(2) . . . . ?
C70 O19 C71 C72 -171.1(2) . . . . ?
O19 C71 C72 O20 81.9(3) . . . . ?
C50 C49 O20 C72 5.9(5) . . . . ?
C54 C49 O20 C72 -174.4(3) . . . . ?
C71 C72 O20 C49 -172.6(3) . . . . ?
C89 B1 C73 C74 -156.0(3) . . . . ?
C97 B1 C73 C74 -40.0(4) . . . . ?
C81 B1 C73 C74 81.9(3) . . . . ?
C89 B1 C73 C78 29.2(4) . . . . ?
C97 B1 C73 C78 145.2(3) . . . . ?
C81 B1 C73 C78 -92.9(3) . . . . ?
C78 C73 C74 C75 -0.8(4) . . . . ?
B1 C73 C74 C75 -175.9(3) . . . . ?
C73 C74 C75 C76 -1.5(5) . . . . ?
C73 C74 C75 C79 -179.0(3) . . . . ?
C74 C75 C76 C77 2.1(5) . . . . ?
C79 C75 C76 C77 179.6(3) . . . . ?
C75 C76 C77 C78 -0.4(5) . . . . ?
C75 C76 C77 C80 179.2(3) . . . . ?
C76 C77 C78 C73 -2.1(5) . . . . ?
C80 C77 C78 C73 178.3(3) . . . . ?
C74 C73 C78 C77 2.6(4) . . . . ?
B1 C73 C78 C77 177.7(3) . . . . ?
C76 C75 C79 F1 -80.8(5) . . . . ?
C74 C75 C79 F1 96.7(5) . . . . ?
C76 C75 C79 F3 150.5(4) . . . . ?
C74 C75 C79 F3 -32.0(5) . . . . ?
C76 C75 C79 F2 36.7(5) . . . . ?
C74 C75 C79 F2 -145.8(4) . . . . ?
C76 C77 C80 F5 3.2(5) . . . . ?
C78 C77 C80 F5 -177.2(3) . . . . ?
C76 C77 C80 F4 -117.3(4) . . . . ?
C78 C77 C80 F4 62.3(5) . . . . ?
C76 C77 C80 F6 121.1(5) . . . . ?
C78 C77 C80 F6 -59.3(6) . . . . ?
C89 B1 C81 C82 -29.3(4) . . . . ?
C97 B1 C81 C82 -148.2(3) . . . . ?
C73 B1 C81 C82 89.9(3) . . . . ?
C89 B1 C81 C86 158.4(3) . . . . ?
C97 B1 C81 C86 39.5(4) . . . . ?
C73 B1 C81 C86 -82.4(3) . . . . ?
C86 C81 C82 C83 -2.9(4) . . . . ?
B1 C81 C82 C83 -175.5(3) . . . . ?
C81 C82 C83 C84 3.1(5) . . . . ?
C81 C82 C83 C87 -176.4(3) . . . . ?
C82 C83 C84 C85 -0.3(5) . . . . ?
C87 C83 C84 C85 179.2(3) . . . . ?
C83 C84 C85 C86 -2.6(5) . . . . ?
C83 C84 C85 C88 177.6(3) . . . . ?
C84 C85 C86 C81 2.8(5) . . . . ?
C88 C85 C86 C81 -177.4(3) . . . . ?
C82 C81 C86 C85 0.0(4) . . . . ?
B1 C81 C86 C85 172.9(3) . . . . ?
C84 C83 C87 F8 15.1(5) . . . . ?
C82 C83 C87 F8 -165.4(3) . . . . ?
C84 C83 C87 F7 136.6(4) . . . . ?
C82 C83 C87 F7 -43.9(4) . . . . ?
C84 C83 C87 F9 -105.7(4) . . . . ?
C82 C83 C87 F9 73.8(4) . . . . ?
C86 C85 C88 F10 -6.0(5) . . . . ?
C84 C85 C88 F10 173.8(3) . . . . ?
C86 C85 C88 F11 114.6(4) . . . . ?
C84 C85 C88 F11 -65.6(5) . . . . ?
C86 C85 C88 F12 -127.5(4) . . . . ?
C84 C85 C88 F12 52.3(4) . . . . ?
C97 B1 C89 C90 -79.9(3) . . . . ?
C81 B1 C89 C90 156.7(3) . . . . ?
C73 B1 C89 C90 41.2(4) . . . . ?
C97 B1 C89 C94 99.2(4) . . . . ?
C81 B1 C89 C94 -24.2(4) . . . . ?
C73 B1 C89 C94 -139.7(3) . . . . ?
C94 C89 C90 C91 3.6(5) . . . . ?
B1 C89 C90 C91 -177.2(3) . . . . ?
C89 C90 C91 C92 -0.2(6) . . . . ?
C89 C90 C91 C95 -180.0(4) . . . . ?
C90 C91 C92 C93 -3.0(7) . . . . ?
C95 C91 C92 C93 176.8(4) . . . . ?
C91 C92 C93 C94 2.6(7) . . . . ?
C91 C92 C93 C96 179.5(4) . . . . ?
C92 C93 C94 C89 1.1(6) . . . . ?
C96 C93 C94 C89 -175.9(4) . . . . ?
C90 C89 C94 C93 -4.1(5) . . . . ?
B1 C89 C94 C93 176.7(3) . . . . ?
C90 C91 C95 F13 -32.1(7) . . . . ?
C92 C91 C95 F13 148.1(5) . . . . ?
C90 C91 C95 F14 92.3(5) . . . . ?
C92 C91 C95 F14 -87.5(6) . . . . ?
C90 C91 C95 F15 -152.4(4) . . . . ?
C92 C91 C95 F15 27.8(6) . . . . ?
C94 C93 C96 F18 -166.9(5) . . . . ?
C92 C93 C96 F18 16.1(8) . . . . ?
C94 C93 C96 F17 70.9(7) . . . . ?
C92 C93 C96 F17 -106.1(6) . . . . ?
C94 C93 C96 F16 -47.7(6) . . . . ?
C92 C93 C96 F16 135.2(5) . . . . ?
C89 B1 C97 C98 85.9(3) . . . . ?
C81 B1 C97 C98 -149.8(3) . . . . ?
C73 B1 C97 C98 -33.2(4) . . . . ?
C89 B1 C97 C102 -87.0(3) . . . . ?
C81 B1 C97 C102 37.3(4) . . . . ?
C73 B1 C97 C102 153.9(3) . . . . ?
C102 C97 C98 C99 -0.2(5) . . . . ?
B1 C97 C98 C99 -173.4(3) . . . . ?
C97 C98 C99 C100 -0.1(6) . . . . ?
C97 C98 C99 C103 179.4(4) . . . . ?
C98 C99 C100 C101 0.1(6) . . . . ?
C103 C99 C100 C101 -179.4(4) . . . . ?
C99 C100 C101 C102 0.3(6) . . . . ?
C99 C100 C101 C104 178.1(3) . . . . ?
C100 C101 C102 C97 -0.7(5) . . . . ?
C104 C101 C102 C97 -178.4(3) . . . . ?
C98 C97 C102 C101 0.6(5) . . . . ?
B1 C97 C102 C101 173.8(3) . . . . ?
C100 C99 C103 F21 -8.4(8) . . . . ?
C98 C99 C103 F21 172.1(5) . . . . ?
C100 C99 C103 F20 -132.6(4) . . . . ?
C98 C99 C103 F20 47.9(6) . . . . ?
C100 C99 C103 F19 113.2(4) . . . . ?
C98 C99 C103 F19 -66.3(5) . . . . ?
C100 C101 C104 F24 157.0(4) . . . . ?
C102 C101 C104 F24 -25.3(5) . . . . ?
C100 C101 C104 F22 36.2(5) . . . . ?
C102 C101 C104 F22 -146.1(3) . . . . ?
C100 C101 C104 F23 -82.0(4) . . . . ?
C102 C101 C104 F23 95.8(4) . . . . ?
C129 B2 C105 C106 -165.4(2) . . . . ?
C113 B2 C105 C106 69.9(3) . . . . ?
C121 B2 C105 C106 -48.3(3) . . . . ?
C129 B2 C105 C110 18.5(4) . . . . ?
C113 B2 C105 C110 -106.2(3) . . . . ?
C121 B2 C105 C110 135.5(3) . . . . ?
C110 C105 C106 C107 -1.0(4) . . . . ?
B2 C105 C106 C107 -177.5(3) . . . . ?
C105 C106 C107 C108 -1.1(4) . . . . ?
C105 C106 C107 C111 -179.9(3) . . . . ?
C106 C107 C108 C109 1.8(4) . . . . ?
C111 C107 C108 C109 -179.4(3) . . . . ?
C107 C108 C109 C110 -0.5(4) . . . . ?
C107 C108 C109 C112 -177.9(3) . . . . ?
C108 C109 C110 C105 -1.7(4) . . . . ?
C112 C109 C110 C105 175.8(3) . . . . ?
C106 C105 C110 C109 2.4(4) . . . . ?
B2 C105 C110 C109 178.6(3) . . . . ?
C108 C107 C111 F27 0.5(4) . . . . ?
C106 C107 C111 F27 179.3(3) . . . . ?
C108 C107 C111 F25 -120.6(3) . . . . ?
C106 C107 C111 F25 58.3(4) . . . . ?
C108 C107 C111 F26 120.7(3) . . . . ?
C106 C107 C111 F26 -60.5(4) . . . . ?
C108 C109 C112 F28 -13.8(4) . . . . ?
C110 C109 C112 F28 168.7(3) . . . . ?
C108 C109 C112 F30 106.1(3) . . . . ?
C110 C109 C112 F30 -71.4(4) . . . . ?
C108 C109 C112 F29 -135.1(3) . . . . ?
C110 C109 C112 F29 47.4(4) . . . . ?
C129 B2 C113 C118 153.5(2) . . . . ?
C105 B2 C113 C118 -82.7(3) . . . . ?
C121 B2 C113 C118 34.3(3) . . . . ?
C129 B2 C113 C114 -31.9(4) . . . . ?
C105 B2 C113 C114 92.0(3) . . . . ?
C121 B2 C113 C114 -151.1(3) . . . . ?
C118 C113 C114 C115 -2.5(4) . . . . ?
B2 C113 C114 C115 -177.3(3) . . . . ?
C113 C114 C115 C116 1.5(4) . . . . ?
C113 C114 C115 C119 -174.9(3) . . . . ?
C114 C115 C116 C117 0.2(4) . . . . ?
C119 C115 C116 C117 176.8(3) . . . . ?
C115 C116 C117 C118 -0.9(4) . . . . ?
C115 C116 C117 C120 -178.7(3) . . . . ?
C116 C117 C118 C113 -0.1(4) . . . . ?
C120 C117 C118 C113 177.7(3) . . . . ?
C114 C113 C118 C117 1.8(4) . . . . ?
B2 C113 C118 C117 176.9(2) . . . . ?
C116 C115 C119 F33 161.2(3) . . . . ?
C114 C115 C119 F33 -22.2(4) . . . . ?
C116 C115 C119 F32 -76.8(4) . . . . ?
C114 C115 C119 F32 99.8(4) . . . . ?
C116 C115 C119 F31 41.6(4) . . . . ?
C114 C115 C119 F31 -141.9(3) . . . . ?
C116 C117 C120 F34 -11.7(4) . . . . ?
C118 C117 C120 F34 170.5(3) . . . . ?
C116 C117 C120 F36 -133.3(3) . . . . ?
C118 C117 C120 F36 49.0(4) . . . . ?
C116 C117 C120 F35 108.6(3) . . . . ?
C118 C117 C120 F35 -69.2(4) . . . . ?
C129 B2 C121 C126 87.5(3) . . . . ?
C113 B2 C121 C126 -148.5(3) . . . . ?
C105 B2 C121 C126 -33.8(4) . . . . ?
C129 B2 C121 C122 -90.5(3) . . . . ?
C113 B2 C121 C122 33.5(4) . . . . ?
C105 B2 C121 C122 148.1(3) . . . . ?
C126 C121 C122 C123 2.9(4) . . . . ?
B2 C121 C122 C123 -178.9(3) . . . . ?
C121 C122 C123 C124 -2.7(5) . . . . ?
C121 C122 C123 C127 177.1(3) . . . . ?
C122 C123 C124 C125 0.4(5) . . . . ?
C127 C123 C124 C125 -179.4(3) . . . . ?
C123 C124 C125 C126 1.5(5) . . . . ?
C123 C124 C125 C128 179.1(3) . . . . ?
C124 C125 C126 C121 -1.2(5) . . . . ?
C128 C125 C126 C121 -178.9(3) . . . . ?
C122 C121 C126 C125 -1.0(4) . . . . ?
B2 C121 C126 C125 -179.2(3) . . . . ?
C124 C123 C127 F37 145.5(3) . . . . ?
C122 C123 C127 F37 -34.3(4) . . . . ?
C124 C123 C127 F39 23.9(4) . . . . ?
C122 C123 C127 F39 -155.9(3) . . . . ?
C124 C123 C127 F38 -95.5(4) . . . . ?
C122 C123 C127 F38 84.7(4) . . . . ?
C124 C125 C128 F40 10.0(5) . . . . ?
C126 C125 C128 F40 -172.3(3) . . . . ?
C124 C125 C128 F42 131.2(3) . . . . ?
C126 C125 C128 F42 -51.1(4) . . . . ?
C124 C125 C128 F41 -113.3(4) . . . . ?
C126 C125 C128 F41 64.4(4) . . . . ?
C113 B2 C129 C130 161.0(3) . . . . ?
C105 B2 C129 C130 41.4(4) . . . . ?
C121 B2 C129 C130 -77.3(3) . . . . ?
C113 B2 C129 C134 -24.2(4) . . . . ?
C105 B2 C129 C134 -143.8(3) . . . . ?
C121 B2 C129 C134 97.6(3) . . . . ?
C134 C129 C130 C131 3.1(4) . . . . ?
B2 C129 C130 C131 178.3(3) . . . . ?
C129 C130 C131 C132 -1.1(5) . . . . ?
C129 C130 C131 C135 178.9(4) . . . . ?
C130 C131 C132 C133 -1.2(5) . . . . ?
C135 C131 C132 C133 178.8(4) . . . . ?
C131 C132 C133 C134 1.4(5) . . . . ?
C131 C132 C133 C136 -178.6(5) . . . . ?
C131 C132 C133 C137 179.8(6) . . . . ?
C132 C133 C134 C129 0.8(5) . . . . ?
C136 C133 C134 C129 -179.2(5) . . . . ?
C137 C133 C134 C129 -177.7(5) . . . . ?
C130 C129 C134 C133 -3.0(4) . . . . ?
B2 C129 C134 C133 -178.1(3) . . . . ?
C130 C131 C135 F45 175.8(4) . . . . ?
C132 C131 C135 F45 -4.2(7) . . . . ?
C130 C131 C135 F44 -58.1(6) . . . . ?
C132 C131 C135 F44 121.8(4) . . . . ?
C130 C131 C135 F43 54.5(5) . . . . ?
C132 C131 C135 F43 -125.5(4) . . . . ?
C132 C133 C136 F48 -19.5(9) . . . . ?
C134 C133 C136 F48 160.6(6) . . . . ?
C132 C133 C136 F47 -140.2(6) . . . . ?
C134 C133 C136 F47 39.8(9) . . . . ?
C132 C133 C136 F46 100.5(8) . . . . ?
C134 C133 C136 F46 -79.5(9) . . . . ?
C132 C133 C137 F50 -63.1(10) . . . . ?
C134 C133 C137 F50 115.4(8) . . . . ?
C132 C133 C137 F49 173.8(10) . . . . ?
C134 C133 C137 F49 -7.7(13) . . . . ?
C132 C133 C137 F51 53.9(12) . . . . ?
C134 C133 C137 F51 -127.6(10) . . . . ?

_refine_diff_density_max         1.056
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/MeOH/pentane'
_chemical_properties_physical    Efflorescent
