# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20GRC002
_database_code_depnum_ccdc_archive 'CCDC 2026785'
loop_
_audit_author_name
_audit_author_address
'Antonio Luis Llamas Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2020-09-01 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_chemical_name_systematic        IP480F2F3
_chemical_name_common            IP480F2F3
_chemical_formula_moiety         '2(C50 H30 O), 3(C H Cl3)'
_chemical_formula_sum            'C103 H63 Cl9 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1651.58

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3787(5)
_cell_length_b                   16.0584(6)
_cell_length_c                   16.3664(6)
_cell_angle_alpha                85.569(2)
_cell_angle_beta                 82.256(2)
_cell_angle_gamma                71.671(2)
_cell_volume                     3799.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7070
_cell_measurement_theta_min      2.7266
_cell_measurement_theta_max      67.1631
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700

_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            88736
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_full        67.40
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             13667
_reflns_number_gt                8344
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2814
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         13667
_refine_ls_number_parameters     1145
_refine_ls_number_restraints     837
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1663P)²+0.9368P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3689(3) 0.1097(3) 0.5488(3) 0.0391(10) Uani d . . . 1.0 . .
C C2 0.3923(3) 0.1567(3) 0.4781(3) 0.0387(10) Uani d . . . 1.0 . .
C C3 0.3240(3) 0.1959(3) 0.4238(3) 0.0404(10) Uani d . . . 1.0 . .
H H3 0.338368 0.229561 0.3766 0.048 Uiso calc U . R 1.0 . .
C C4 0.2391(3) 0.1857(3) 0.4383(3) 0.0419(11) Uani d . . . 1.0 . .
C C5 0.2161(3) 0.1379(3) 0.5100(3) 0.0428(11) Uani d . . . 1.0 . .
C C6 0.2783(3) 0.1013(3) 0.5639(3) 0.0399(10) Uani d . . . 1.0 . .
H H6 0.261701 0.069906 0.61186 0.048 Uiso calc U . R 1.0 . .
C C7 0.1179(3) 0.1314(4) 0.5150(3) 0.0453(11) Uani d . . . 1.0 . .
H H7 0.100659 0.097982 0.565377 0.054 Uiso calc U . R 1.0 . .
C C8 0.1608(3) 0.2201(3) 0.3839(3) 0.0439(11) Uani d . . . 1.0 . .
H H8 0.177615 0.253577 0.333346 0.053 Uiso calc U . R 1.0 . .
C C9 0.0559(3) 0.2267(4) 0.5101(3) 0.0482(12) Uani d . . . 1.0 . .
C C10 0.0811(3) 0.2755(3) 0.4403(3) 0.0476(12) Uani d . . . 1.0 . .
C C11 0.0375(4) 0.3635(4) 0.4311(4) 0.0572(14) Uani d . . . 1.0 . .
H H11 0.055189 0.396227 0.384549 0.069 Uiso calc U . R 1.0 . .
C C12 -0.0339(4) 0.4048(4) 0.4915(4) 0.0599(15) Uani d . . . 1.0 . .
H H12 -0.064212 0.466127 0.486162 0.072 Uiso calc U . R 1.0 . .
C C13 -0.0598(4) 0.3580(4) 0.5569(4) 0.0597(15) Uani d . . . 1.0 . .
H H13 -0.108641 0.38689 0.596824 0.072 Uiso calc U . R 1.0 . .
C C14 -0.0163(4) 0.2681(4) 0.5671(4) 0.0568(14) Uani d . . . 1.0 . .
H H14 -0.036251 0.235836 0.612824 0.068 Uiso calc U . R 1.0 . .
C C15 0.1156(3) 0.0903(3) 0.4352(3) 0.0452(11) Uani d . . . 1.0 . .
C C16 0.1378(3) 0.1389(4) 0.3641(3) 0.0476(12) Uani d . . . 1.0 . .
C C17 0.1391(3) 0.1099(4) 0.2866(3) 0.0504(12) Uani d . . . 1.0 . .
H H17 0.151332 0.143498 0.238568 0.061 Uiso calc U . R 1.0 . .
C C18 0.1219(4) 0.0294(4) 0.2799(4) 0.0594(15) Uani d . . . 1.0 . .
H H18 0.123057 0.008537 0.226884 0.071 Uiso calc U . R 1.0 . .
C C19 0.1036(4) -0.0189(4) 0.3489(4) 0.0595(15) Uani d . . . 1.0 . .
H H19 0.09361 -0.07352 0.34324 0.071 Uiso calc U . R 1.0 . .
C C20 0.0994(4) 0.0114(4) 0.4273(4) 0.0529(13) Uani d . . . 1.0 . .
H H20 0.085511 -0.021904 0.474968 0.063 Uiso calc U . R 1.0 . .
C C21 0.5542(3) 0.1163(3) 0.5090(3) 0.0377(10) Uani d . . . 1.0 . .
C C22 0.4857(3) 0.1626(3) 0.4580(3) 0.0392(10) Uani d . . . 1.0 . .
C C23 0.5092(3) 0.2114(3) 0.3883(3) 0.0416(10) Uani d . . . 1.0 . .
H H23 0.462616 0.244154 0.355447 0.05 Uiso calc U . R 1.0 . .
C C24 0.5978(3) 0.2125(3) 0.3670(3) 0.0410(10) Uani d . . . 1.0 . .
C C25 0.6673(3) 0.1642(3) 0.4159(3) 0.0403(10) Uani d . . . 1.0 . .
C C26 0.6454(3) 0.1181(3) 0.4849(3) 0.0418(11) Uani d . . . 1.0 . .
H H26 0.692693 0.086496 0.517546 0.05 Uiso calc U . R 1.0 . .
C C27 0.7622(3) 0.1703(3) 0.3798(3) 0.0453(11) Uani d . . . 1.0 . .
H H27 0.812336 0.135518 0.413199 0.054 Uiso calc U . R 1.0 . .
C C28 0.6338(3) 0.2593(3) 0.2921(3) 0.0437(11) Uani d . . . 1.0 . .
H H28 0.584279 0.293745 0.258023 0.052 Uiso calc U . R 1.0 . .
C C29 0.7548(4) 0.2670(3) 0.3712(3) 0.0473(12) Uani d . . . 1.0 . .
C C30 0.6849(4) 0.3156(3) 0.3234(3) 0.0477(12) Uani d . . . 1.0 . .
C C31 0.6716(4) 0.4033(4) 0.3048(4) 0.0573(14) Uani d . . . 1.0 . .
H H31 0.624451 0.435847 0.272418 0.069 Uiso calc U . R 1.0 . .
C C32 0.7287(5) 0.4435(4) 0.3342(4) 0.0681(17) Uani d . . . 1.0 . .
H H32 0.721175 0.503823 0.320791 0.082 Uiso calc U . R 1.0 . .
C C33 0.7959(5) 0.3969(4) 0.3827(4) 0.0678(17) Uani d . . . 1.0 . .
H H33 0.832736 0.425811 0.404006 0.081 Uiso calc U . R 1.0 . .
C C34 0.8103(4) 0.3073(4) 0.4006(4) 0.0603(14) Uani d . . . 1.0 . .
H H34 0.857728 0.274778 0.432754 0.072 Uiso calc U . R 1.0 . .
C C35 0.7768(4) 0.1395(3) 0.2921(3) 0.0473(12) Uani d . . . 1.0 . .
C C36 0.7084(3) 0.1874(3) 0.2447(3) 0.0447(11) Uani d . . . 1.0 . .
C C37 0.7121(4) 0.1720(4) 0.1617(4) 0.0532(13) Uani d . . . 1.0 . .
H H37 0.664879 0.205638 0.129784 0.064 Uiso calc U . R 1.0 . .
C C38 0.7858(5) 0.1068(4) 0.1275(4) 0.0605(15) Uani d . . . 1.0 . .
H H38 0.789701 0.094537 0.071023 0.073 Uiso calc U . R 1.0 . .
C C39 0.8541(5) 0.0589(4) 0.1733(4) 0.0645(16) Uani d . . . 1.0 . .
H H39 0.904232 0.013615 0.148025 0.077 Uiso calc U . R 1.0 . .
C C40 0.8519(4) 0.0747(4) 0.2557(4) 0.0573(14) Uani d . . . 1.0 . .
H H40 0.900623 0.042137 0.28653 0.069 Uiso calc U . R 1.0 . .
C C41 0.4377(3) 0.0683(3) 0.6051(3) 0.0394(10) Uani d . . . 1.0 . .
C C42 0.5297(3) 0.0709(3) 0.5836(3) 0.0396(10) Uani d . . . 1.0 . .
C C43 0.5961(3) 0.0283(3) 0.6391(3) 0.0394(10) Uani d . . D 1.0 . .
H H43 0.658558 0.026782 0.625243 0.047 Uiso calc U . R 1.0 . .
C C44 0.5706(3) -0.0098(3) 0.7110(3) 0.0460(11) Uani d . . D 1.0 . .
C C45 0.6186(4) -0.0546(3) 0.7843(3) 0.0475(12) Uani d . . D 1.0 . .
H H45 0.679364 -0.045725 0.788141 0.057 Uiso calc U . R 1.0 . .
C C46 0.6191(4) -0.1504(3) 0.7875(3) 0.0548(13) Uani d . . D 1.0 . .
H H46 0.671267 -0.200615 0.776619 0.066 Uiso calc U . R 1.0 . .
C C47 0.5359(5) -0.1496(4) 0.8074(4) 0.0604(15) Uani d . . D 1.0 . .
H H47 0.513614 -0.198854 0.81311 0.072 Uiso calc U . R 1.0 . .
C C48 0.4787(4) -0.0533(4) 0.8206(4) 0.0568(14) Uani d . . D 1.0 . .
H H48 0.417585 -0.042156 0.854962 0.068 Uiso calc U . R 1.0 . .
C C49 0.4790(3) -0.0087(3) 0.7333(3) 0.0471(12) Uani d . . D 1.0 . .
C C50 0.4135(3) 0.0273(4) 0.6809(3) 0.0476(12) Uani d . . D 1.0 . .
H H50 0.352387 0.024927 0.695198 0.057 Uiso calc U . R 1.0 . .
O O1 0.5476(3) -0.0219(2) 0.8518(2) 0.0528(9) Uani d . . D 1.0 . .
C C51 0.5520(3) 0.5038(3) 0.1318(3) 0.0358(9) Uani d . . . 1.0 . .
C C52 0.6322(3) 0.4602(3) 0.0799(3) 0.0355(9) Uani d . . . 1.0 . .
C C53 0.7097(3) 0.4910(3) 0.0735(3) 0.0389(10) Uani d . . . 1.0 . .
H H53 0.76385 0.462346 0.038693 0.047 Uiso calc U . R 1.0 . .
C C54 0.7081(3) 0.5608(3) 0.1162(3) 0.0394(10) Uani d . . . 1.0 . .
C C55 0.6282(3) 0.6042(3) 0.1684(3) 0.0417(11) Uani d . . . 1.0 . .
C C56 0.5517(3) 0.5767(3) 0.1753(3) 0.0407(10) Uani d . . . 1.0 . .
H H56 0.497811 0.606824 0.209788 0.049 Uiso calc U . R 1.0 . .
C C57 0.6361(3) 0.6874(3) 0.2041(3) 0.0461(11) Uani d . . . 1.0 . .
H H57 0.580315 0.718521 0.241636 0.055 Uiso calc U . R 1.0 . .
C C58 0.7817(3) 0.6066(3) 0.1082(3) 0.0446(11) Uani d . . . 1.0 . .
H H58 0.837944 0.575856 0.070962 0.053 Uiso calc U . R 1.0 . .
C C59 0.7248(4) 0.6604(3) 0.2452(3) 0.0484(12) Uani d . . . 1.0 . .
C C60 0.8026(4) 0.6149(3) 0.1935(3) 0.0452(11) Uani d . . . 1.0 . .
C C61 0.8888(4) 0.5826(3) 0.2230(4) 0.0565(15) Uani d . . . 1.0 . .
H H61 0.940879 0.549253 0.188454 0.068 Uiso calc U . R 1.0 . .
C C62 0.8980(5) 0.5989(4) 0.3013(4) 0.0645(16) Uani d . . . 1.0 . .
H H62 0.956612 0.577271 0.321141 0.077 Uiso calc U . R 1.0 . .
C C63 0.8229(5) 0.6465(4) 0.3516(4) 0.0681(18) Uani d . . . 1.0 . .
H H63 0.830681 0.658778 0.405527 0.082 Uiso calc U . R 1.0 . .
C C64 0.7333(5) 0.6779(4) 0.3246(4) 0.0598(15) Uani d . . . 1.0 . .
H H64 0.681302 0.709783 0.360062 0.072 Uiso calc U . R 1.0 . .
C C65 0.6537(3) 0.7419(3) 0.1272(3) 0.0445(11) Uani d . . . 1.0 . .
C C66 0.7329(3) 0.6986(3) 0.0754(3) 0.0435(11) Uani d . . . 1.0 . .
C C67 0.7558(4) 0.7374(4) 0.0012(3) 0.0498(12) Uani d . . . 1.0 . .
H H67 0.810018 0.708835 -0.033602 0.06 Uiso calc U . R 1.0 . .
C C68 0.6984(4) 0.8188(4) -0.0219(4) 0.0544(13) Uani d . . . 1.0 . .
H H68 0.712226 0.845218 -0.073975 0.065 Uiso calc U . R 1.0 . .
C C69 0.6208(4) 0.8622(4) 0.0302(4) 0.0564(14) Uani d . . . 1.0 . .
H H69 0.582406 0.918315 0.013857 0.068 Uiso calc U . R 1.0 . .
C C70 0.5995(4) 0.8245(3) 0.1052(4) 0.0496(12) Uani d . . . 1.0 . .
H H70 0.547747 0.855069 0.141631 0.06 Uiso calc U . R 1.0 . .
C C71 0.5552(3) 0.3582(3) 0.0369(3) 0.0364(10) Uani d . . . 1.0 . .
C C72 0.6341(3) 0.3870(3) 0.0312(3) 0.0362(10) Uani d . . . 1.0 . .
C C73 0.7139(3) 0.3448(3) -0.0217(3) 0.0379(10) Uani d . . . 1.0 . .
H H73 0.76696 0.363658 -0.024835 0.046 Uiso calc U . R 1.0 . .
C C74 0.7155(3) 0.2770(3) -0.0684(3) 0.0381(10) Uani d . . . 1.0 . .
C C75 0.6367(3) 0.2468(3) -0.0610(3) 0.0385(10) Uani d . . . 1.0 . .
C C76 0.5594(3) 0.2876(3) -0.0103(3) 0.0392(10) Uani d . . . 1.0 . .
H H76 0.507032 0.267671 -0.006866 0.047 Uiso calc U . R 1.0 . .
C C77 0.6516(3) 0.1712(3) -0.1166(3) 0.0424(11) Uani d . . . 1.0 . .
H H77 0.596973 0.149259 -0.112107 0.051 Uiso calc U . R 1.0 . .
C C78 0.7941(3) 0.2271(3) -0.1293(3) 0.0383(10) Uani d . . . 1.0 . .
H H78 0.84891 0.248763 -0.133769 0.046 Uiso calc U . R 1.0 . .
C C79 0.7390(3) 0.1002(3) -0.0941(3) 0.0408(11) Uani d . . . 1.0 . .
C C80 0.8160(3) 0.1313(3) -0.1018(3) 0.0397(10) Uani d . . . 1.0 . .
C C81 0.9004(3) 0.0748(3) -0.0836(3) 0.0443(11) Uani d . . . 1.0 . .
H H81 0.952757 0.094988 -0.088876 0.053 Uiso calc U . R 1.0 . .
C C82 0.9083(3) -0.0119(4) -0.0574(3) 0.0466(12) Uani d . . . 1.0 . .
H H82 0.966161 -0.050712 -0.044912 0.056 Uiso calc U . R 1.0 . .
C C83 0.8321(4) -0.0412(3) -0.0496(3) 0.0476(12) Uani d . . . 1.0 . .
H H83 0.837938 -0.100401 -0.032438 0.057 Uiso calc U . R 1.0 . .
C C84 0.7462(3) 0.0158(3) -0.0669(3) 0.0435(11) Uani d . . . 1.0 . .
H H84 0.693449 -0.003949 -0.0598 0.052 Uiso calc U . R 1.0 . .
C C85 0.6760(3) 0.2046(3) -0.2028(3) 0.0425(11) Uani d . . . 1.0 . .
C C86 0.7533(3) 0.2360(3) -0.2111(3) 0.0429(11) Uani d . . . 1.0 . .
C C87 0.7831(4) 0.2697(3) -0.2851(3) 0.0495(12) Uani d . . . 1.0 . .
H H87 0.834698 0.290863 -0.289626 0.059 Uiso calc U . R 1.0 . .
C C88 0.7380(4) 0.2727(4) -0.3532(4) 0.0598(15) Uani d . . . 1.0 . .
H H88 0.758721 0.296178 -0.404488 0.072 Uiso calc U . R 1.0 . .
C C89 0.6632(4) 0.2421(4) -0.3475(4) 0.0581(15) Uani d . . . 1.0 . .
H H89 0.632586 0.244675 -0.394802 0.07 Uiso calc U . R 1.0 . .
C C90 0.6316(4) 0.2068(3) -0.2720(4) 0.0516(13) Uani d . . . 1.0 . .
H H90 0.580611 0.184793 -0.268385 0.062 Uiso calc U . R 1.0 . .
C C91 0.4711(3) 0.4729(3) 0.1390(3) 0.0375(10) Uani d . . . 1.0 . .
C C92 0.4727(3) 0.4020(3) 0.0917(3) 0.0374(10) Uani d . . . 1.0 . .
C C93^a 0.3945(6) 0.3701(7) 0.1007(5) 0.039(2) Uani d U P D 0.801(5) A 1
H H93^a 0.39466 0.32295 0.068974 0.047 Uiso calc U P R 0.801(5) A 1
C C94^a 0.3202(4) 0.4082(4) 0.1550(4) 0.0395(15) Uani d U P D 0.801(5) A 1
C C95^a 0.2258(4) 0.3957(4) 0.1793(4) 0.0418(13) Uani d U P D 0.801(5) A 1
H H95^a 0.220311 0.337897 0.166148 0.05 Uiso calc U P R 0.801(5) A 1
C C96^a 0.1529(4) 0.4774(5) 0.1486(4) 0.0474(14) Uani d U P D 0.801(5) A 1
H H96^a 0.116062 0.481329 0.105364 0.057 Uiso calc U P R 0.801(5) A 1
C C97^a 0.1524(5) 0.5428(5) 0.1964(5) 0.0501(15) Uani d U P D 0.801(5) A 1
H H97^a 0.114892 0.602337 0.193763 0.06 Uiso calc U P R 0.801(5) A 1
C C98^a 0.2243(4) 0.5012(4) 0.2550(4) 0.0453(14) Uani d U P D 0.801(5) A 1
H H98^a 0.218503 0.533417 0.306382 0.054 Uiso calc U P R 0.801(5) A 1
C C99^a 0.3192(4) 0.4777(4) 0.2027(4) 0.0399(15) Uani d U P D 0.801(5) A 1
C C100^a 0.3921(5) 0.5100(6) 0.1968(6) 0.038(2) Uani d U P D 0.801(5) A 1
H H100^a 0.390414 0.55629 0.230425 0.046 Uiso calc U P R 0.801(5) A 1
O O101^a 0.2146(3) 0.4135(3) 0.2667(3) 0.0486(11) Uani d U P D 0.801(5) A 1
C C193^b 0.386(2) 0.386(3) 0.084(3) 0.040(6) Uani d U P D 0.199(5) A 2
H H193^b 0.384093 0.343394 0.047508 0.048 Uiso calc U P R 0.199(5) A 2
C C194^b 0.3091(13) 0.4320(16) 0.1309(17) 0.042(4) Uani d U P D 0.199(5) A 2
C C195^b 0.2082(15) 0.4340(15) 0.1410(15) 0.053(3) Uani d U P D 0.199(5) A 2
H H195^b 0.189795 0.403676 0.098322 0.064 Uiso calc U P R 0.199(5) A 2
C C196^b 0.190(2) 0.4033(16) 0.2308(18) 0.061(4) Uani d U P D 0.199(5) A 2
H H196^b 0.176286 0.350754 0.249714 0.074 Uiso calc U P R 0.199(5) A 2
C C197^b 0.196(2) 0.464(2) 0.2760(14) 0.061(4) Uani d U P D 0.199(5) A 2
H H197^b 0.194326 0.462532 0.334385 0.073 Uiso calc U P R 0.199(5) A 2
C C198^b 0.2073(15) 0.5390(14) 0.2166(15) 0.055(4) Uani d U P D 0.199(5) A 2
H H198^b 0.188284 0.599 0.239219 0.066 Uiso calc U P R 0.199(5) A 2
C C199^b 0.3087(14) 0.5012(17) 0.1781(17) 0.044(4) Uani d U P D 0.199(5) A 2
C C200^b 0.3854(19) 0.528(2) 0.176(2) 0.037(5) Uani d U P D 0.199(5) A 2
H H200^b 0.381281 0.581789 0.197899 0.044 Uiso calc U P R 0.199(5) A 2
O O201^b 0.1599(12) 0.5268(14) 0.1484(14) 0.060(4) Uani d U P D 0.199(5) A 2
C C1_3 0.9242(4) 0.3563(4) 0.1553(4) 0.0624(15) Uani d U . D 1.0 . .
H H1_3 0.868228 0.403785 0.177534 0.075 Uiso calc U . R 1.0 . .
Cl Cl1_3 1.00578(13) 0.33592(13) 0.22535(12) 0.0839(5) Uani d U . D 1.0 . .
Cl Cl2_3 0.89019(18) 0.26728(15) 0.13847(15) 0.1035(7) Uani d U . D 1.0 . .
Cl Cl3_3 0.97003(10) 0.39638(10) 0.06025(10) 0.0632(4) Uani d U . D 1.0 . .
C C1_4 0.1140(4) 0.2043(4) 0.8131(4) 0.0632(15) Uani d U . D 1.0 . .
H H1_4 0.131303 0.253535 0.78108 0.076 Uiso calc U . R 1.0 . .
Cl Cl1_4 0.04582(10) 0.24605(11) 0.90521(10) 0.0651(4) Uani d U . D 1.0 . .
Cl Cl2_4 0.04927(12) 0.16520(12) 0.75335(10) 0.0733(5) Uani d U . D 1.0 . .
Cl Cl3_4 0.21480(10) 0.12330(11) 0.83362(11) 0.0704(4) Uani d U . D 1.0 . .
C C1_5^a 0.3870(6) 0.4482(7) 0.4873(6) 0.095(3) Uani d U P D 0.801(5) A 1
H H1_5^a 0.363203 0.504589 0.516926 0.114 Uiso calc U P R 0.801(5) A 1
Cl Cl1_5^a 0.4544(2) 0.36888(18) 0.5513(2) 0.0920(9) Uani d U P D 0.801(5) A 1
Cl Cl2_5^a 0.2938(2) 0.42049(18) 0.46499(18) 0.0858(8) Uani d U P D 0.801(5) A
1
Cl Cl3_5^a 0.4562(3) 0.4647(2) 0.3976(2) 0.1185(12) Uani d U P D 0.801(5) A 1
C C1_6^b 0.3952(17) 0.4677(16) 0.4883(19) 0.123(5) Uani d U P D 0.199(5) A -2
H H1_6^b 0.352459 0.496219 0.536854 0.147 Uiso calc U P R 0.199(5) A -2
Cl Cl1_6^b 0.4965(12) 0.3932(10) 0.5183(11) 0.134(4) Uani d U P D 0.199(5) A -2
Cl Cl2_6^b 0.3416(16) 0.4184(15) 0.4283(15) 0.177(6) Uani d U P D 0.199(5) A -2
Cl Cl3_6^b 0.4336(15) 0.5440(12) 0.4234(14) 0.191(6) Uani d U P D 0.199(5) A -2


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.401(7) ?
C1 C6 . 1.427(7) ?
C1 C41 . 1.463(6) ?
C2 C3 . 1.428(6) ?
C2 C22 . 1.461(7) ?
C3 C4 . 1.353(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.417(7) ?
C4 C8 . 1.530(6) ?
C5 C6 . 1.355(7) ?
C5 C7 . 1.537(7) ?
C6 H6 . 0.95 ?
C7 C15 . 1.517(7) ?
C7 C9 . 1.530(7) ?
C7 H7 . 1.0 ?
C8 C10 . 1.511(7) ?
C8 C16 . 1.522(8) ?
C8 H8 . 1.0 ?
C9 C14 . 1.377(7) ?
C9 C10 . 1.415(8) ?
C10 C11 . 1.367(8) ?
C11 C12 . 1.405(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.348(9) ?
C12 H12 . 0.95 ?
C13 C14 . 1.394(9) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.385(8) ?
C15 C16 . 1.413(8) ?
C16 C17 . 1.381(7) ?
C17 C18 . 1.414(9) ?
C17 H17 . 0.95 ?
C18 C19 . 1.367(9) ?
C18 H18 . 0.95 ?
C19 C20 . 1.394(9) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C26 . 1.414(7) ?
C21 C22 . 1.418(6) ?
C21 C42 . 1.440(7) ?
C22 C23 . 1.405(7) ?
C23 C24 . 1.365(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.414(7) ?
C24 C28 . 1.520(7) ?
C25 C26 . 1.363(7) ?
C25 C27 . 1.529(7) ?
C26 H26 . 0.95 ?
C27 C29 . 1.517(7) ?
C27 C35 . 1.520(8) ?
C27 H27 . 1.0 ?
C28 C36 . 1.522(7) ?
C28 C30 . 1.523(7) ?
C28 H28 . 1.0 ?
C29 C34 . 1.373(8) ?
C29 C30 . 1.409(7) ?
C30 C31 . 1.373(8) ?
C31 C32 . 1.392(9) ?
C31 H31 . 0.95 ?
C32 C33 . 1.379(10) ?
C32 H32 . 0.95 ?
C33 C34 . 1.400(9) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C36 . 1.384(7) ?
C35 C40 . 1.388(8) ?
C36 C37 . 1.391(8) ?
C37 C38 . 1.367(8) ?
C37 H37 . 0.95 ?
C38 C39 . 1.368(10) ?
C38 H38 . 0.95 ?
C39 C40 . 1.386(9) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C50 . 1.419(7) ?
C41 C42 . 1.424(7) ?
C42 C43 . 1.431(6) ?
C43 C44 . 1.353(7) ?
C43 H43 . 0.95 ?
C44 C49 . 1.402(7) ?
C44 C45 . 1.507(7) ?
C45 O1 . 1.447(6) ?
C45 C46 . 1.532(7) ?
C45 H45 . 1.0 ?
C46 C47 . 1.273(8) ?
C46 H46 . 0.95 ?
C47 C48 . 1.535(8) ?
C47 H47 . 0.95 ?
C48 O1 . 1.469(7) ?
C48 C49 . 1.547(7) ?
C48 H48 . 1.0 ?
C49 C50 . 1.369(7) ?
C50 H50 . 0.95 ?
C51 C52 . 1.414(6) ?
C51 C56 . 1.415(6) ?
C51 C91 . 1.464(6) ?
C52 C53 . 1.417(6) ?
C52 C72 . 1.462(6) ?
C53 C54 . 1.357(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.412(7) ?
C54 C58 . 1.520(7) ?
C55 C56 . 1.370(7) ?
C55 C57 . 1.544(6) ?
C56 H56 . 0.95 ?
C57 C65 . 1.520(8) ?
C57 C59 . 1.526(7) ?
C57 H57 . 1.0 ?
C58 C60 . 1.499(7) ?
C58 C66 . 1.524(7) ?
C58 H58 . 1.0 ?
C59 C64 . 1.382(8) ?
C59 C60 . 1.398(8) ?
C60 C61 . 1.401(7) ?
C61 C62 . 1.362(9) ?
C61 H61 . 0.95 ?
C62 C63 . 1.371(10) ?
C62 H62 . 0.95 ?
C63 C64 . 1.429(9) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 C70 . 1.376(7) ?
C65 C66 . 1.403(7) ?
C66 C67 . 1.375(8) ?
C67 C68 . 1.385(8) ?
C67 H67 . 0.95 ?
C68 C69 . 1.390(9) ?
C68 H68 . 0.95 ?
C69 C70 . 1.372(9) ?
C69 H69 . 0.95 ?
C70 H70 . 0.95 ?
C71 C76 . 1.400(6) ?
C71 C72 . 1.417(6) ?
C71 C92 . 1.462(6) ?
C72 C73 . 1.412(6) ?
C73 C74 . 1.370(6) ?
C73 H73 . 0.95 ?
C74 C75 . 1.428(6) ?
C74 C78 . 1.512(6) ?
C75 C76 . 1.363(6) ?
C75 C77 . 1.515(6) ?
C76 H76 . 0.95 ?
C77 C85 . 1.513(8) ?
C77 C79 . 1.531(6) ?
C77 H77 . 1.0 ?
C78 C80 . 1.514(7) ?
C78 C86 . 1.532(7) ?
C78 H78 . 1.0 ?
C79 C84 . 1.369(7) ?
C79 C80 . 1.411(7) ?
C80 C81 . 1.385(7) ?
C81 C82 . 1.397(8) ?
C81 H81 . 0.95 ?
C82 C83 . 1.382(7) ?
C82 H82 . 0.95 ?
C83 C84 . 1.401(7) ?
C83 H83 . 0.95 ?
C84 H84 . 0.95 ?
C85 C90 . 1.392(7) ?
C85 C86 . 1.417(7) ?
C86 C87 . 1.369(8) ?
C87 C88 . 1.380(8) ?
C87 H87 . 0.95 ?
C88 C89 . 1.376(9) ?
C88 H88 . 0.95 ?
C89 C90 . 1.409(9) ?
C89 H89 . 0.95 ?
C90 H90 . 0.95 ?
C91 C200^b . 1.42(4) ?
C91 C92 . 1.418(6) ?
C91 C100^a . 1.431(10) ?
C92 C93^a . 1.436(12) ?
C92 C193^b . 1.46(4) ?
C93^a C94^a . 1.355(8) ?
C93^a H93^a . 0.95 ?
C94^a C99^a . 1.406(8) ?
C94^a C95^a . 1.524(8) ?
C95^a O101^a . 1.457(8) ?
C95^a C96^a . 1.536(8) ?
C95^a H95^a . 1.0 ?
C96^a C97^a . 1.354(10) ?
C96^a H96^a . 0.95 ?
C97^a C98^a . 1.521(9) ?
C97^a H97^a . 0.95 ?
C98^a O101^a . 1.458(7) ?
C98^a C99^a . 1.541(8) ?
C98^a H98^a . 1.0 ?
C99^a C100^a . 1.366(8) ?
C100^a H100^a . 0.95 ?
C193^b C194^b . 1.355(15) ?
C193^b H193^b . 0.95 ?
C194^b C199^b . 1.401(15) ?
C194^b C195^b . 1.528(15) ?
C195^b O201^b . 1.447(16) ?
C195^b C196^b . 1.532(17) ?
C195^b H195^b . 1.0 ?
C196^b C197^b . 1.310(18) ?
C196^b H196^b . 0.95 ?
C197^b C198^b . 1.521(17) ?
C197^b H197^b . 0.95 ?
C198^b O201^b . 1.470(16) ?
C198^b C199^b . 1.547(16) ?
C198^b H198^b . 1.0 ?
C199^b C200^b . 1.369(15) ?
C200^b H200^b . 0.95 ?
C1_3 Cl2_3 . 1.722(6) ?
C1_3 Cl1_3 . 1.751(6) ?
C1_3 Cl3_3 . 1.779(6) ?
C1_3 H1_3 . 1.0 ?
C1_4 Cl3_4 . 1.735(6) ?
C1_4 Cl2_4 . 1.759(6) ?
C1_4 Cl1_4 . 1.764(6) ?
C1_4 H1_4 . 1.0 ?
C1_5^a Cl2_5^a . 1.718(9) ?
C1_5^a Cl1_5^a . 1.747(9) ?
C1_5^a Cl3_5^a . 1.748(9) ?
C1_5^a H1_5^a . 1.0 ?
C1_6^b Cl2_6^b . 1.738(15) ?
C1_6^b Cl1_6^b . 1.744(15) ?
C1_6^b Cl3_6^b . 1.750(15) ?
C1_6^b H1_6^b . 1.0 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.3(4) ?
C2 C1 C41 . . 119.8(4) ?
C6 C1 C41 . . 120.9(4) ?
C1 C2 C3 . . 118.6(4) ?
C1 C2 C22 . . 121.0(4) ?
C3 C2 C22 . . 120.3(4) ?
C4 C3 C2 . . 121.1(5) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C5 . . 119.8(4) ?
C3 C4 C8 . . 126.9(5) ?
C5 C4 C8 . . 113.3(4) ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 C7 . . 126.7(5) ?
C4 C5 C7 . . 112.4(4) ?
C5 C6 C1 . . 120.2(5) ?
C5 C6 H6 . . 119.9 ?
C1 C6 H6 . . 119.9 ?
C15 C7 C9 . . 106.9(4) ?
C15 C7 C5 . . 104.9(4) ?
C9 C7 C5 . . 104.6(4) ?
C15 C7 H7 . . 113.2 ?
C9 C7 H7 . . 113.2 ?
C5 C7 H7 . . 113.2 ?
C10 C8 C16 . . 108.4(4) ?
C10 C8 C4 . . 104.3(4) ?
C16 C8 C4 . . 104.8(4) ?
C10 C8 H8 . . 112.9 ?
C16 C8 H8 . . 112.9 ?
C4 C8 H8 . . 112.9 ?
C14 C9 C10 . . 119.1(5) ?
C14 C9 C7 . . 127.0(5) ?
C10 C9 C7 . . 113.8(4) ?
C11 C10 C9 . . 120.7(5) ?
C11 C10 C8 . . 126.9(5) ?
C9 C10 C8 . . 112.4(4) ?
C10 C11 C12 . . 119.0(6) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C13 C12 C11 . . 120.4(6) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 121.4(5) ?
C12 C13 H13 . . 119.3 ?
C14 C13 H13 . . 119.3 ?
C9 C14 C13 . . 119.3(6) ?
C9 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C20 C15 C16 . . 120.1(5) ?
C20 C15 C7 . . 126.8(5) ?
C16 C15 C7 . . 113.0(5) ?
C17 C16 C15 . . 120.1(5) ?
C17 C16 C8 . . 126.6(5) ?
C15 C16 C8 . . 113.3(4) ?
C16 C17 C18 . . 118.8(6) ?
C16 C17 H17 . . 120.6 ?
C18 C17 H17 . . 120.6 ?
C19 C18 C17 . . 120.8(5) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 120.6(6) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C15 C20 C19 . . 119.5(6) ?
C15 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
C26 C21 C22 . . 117.8(4) ?
C26 C21 C42 . . 122.1(4) ?
C22 C21 C42 . . 120.1(4) ?
C23 C22 C21 . . 119.6(4) ?
C23 C22 C2 . . 121.3(4) ?
C21 C22 C2 . . 119.0(4) ?
C24 C23 C22 . . 121.2(4) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 119.7(4) ?
C23 C24 C28 . . 127.0(4) ?
C25 C24 C28 . . 113.3(4) ?
C26 C25 C24 . . 120.0(4) ?
C26 C25 C27 . . 128.2(4) ?
C24 C25 C27 . . 111.8(4) ?
C25 C26 C21 . . 121.7(4) ?
C25 C26 H26 . . 119.2 ?
C21 C26 H26 . . 119.2 ?
C29 C27 C35 . . 105.4(4) ?
C29 C27 C25 . . 107.2(4) ?
C35 C27 C25 . . 105.4(4) ?
C29 C27 H27 . . 112.7 ?
C35 C27 H27 . . 112.7 ?
C25 C27 H27 . . 112.7 ?
C24 C28 C36 . . 105.1(4) ?
C24 C28 C30 . . 107.2(4) ?
C36 C28 C30 . . 105.0(4) ?
C24 C28 H28 . . 112.9 ?
C36 C28 H28 . . 112.9 ?
C30 C28 H28 . . 112.9 ?
C34 C29 C30 . . 120.0(5) ?
C34 C29 C27 . . 127.2(5) ?
C30 C29 C27 . . 112.7(4) ?
C31 C30 C29 . . 120.9(5) ?
C31 C30 C28 . . 126.2(5) ?
C29 C30 C28 . . 112.8(4) ?
C30 C31 C32 . . 118.7(6) ?
C30 C31 H31 . . 120.6 ?
C32 C31 H31 . . 120.6 ?
C33 C32 C31 . . 120.7(6) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C34 . . 120.5(6) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C29 C34 C33 . . 119.0(6) ?
C29 C34 H34 . . 120.5 ?
C33 C34 H34 . . 120.5 ?
C36 C35 C40 . . 119.4(5) ?
C36 C35 C27 . . 113.5(4) ?
C40 C35 C27 . . 127.0(5) ?
C35 C36 C37 . . 121.9(5) ?
C35 C36 C28 . . 113.0(4) ?
C37 C36 C28 . . 125.0(5) ?
C38 C37 C36 . . 117.8(6) ?
C38 C37 H37 . . 121.1 ?
C36 C37 H37 . . 121.1 ?
C37 C38 C39 . . 121.1(6) ?
C37 C38 H38 . . 119.5 ?
C39 C38 H38 . . 119.5 ?
C38 C39 C40 . . 121.7(6) ?
C38 C39 H39 . . 119.2 ?
C40 C39 H39 . . 119.2 ?
C39 C40 C35 . . 118.2(6) ?
C39 C40 H40 . . 120.9 ?
C35 C40 H40 . . 120.9 ?
C50 C41 C42 . . 120.0(4) ?
C50 C41 C1 . . 120.9(4) ?
C42 C41 C1 . . 119.0(4) ?
C41 C42 C43 . . 117.8(4) ?
C41 C42 C21 . . 120.7(4) ?
C43 C42 C21 . . 121.4(4) ?
C44 C43 C42 . . 120.6(5) ?
C44 C43 H43 . . 119.7 ?
C42 C43 H43 . . 119.7 ?
C43 C44 C49 . . 121.2(4) ?
C43 C44 C45 . . 135.0(5) ?
C49 C44 C45 . . 103.7(4) ?
O1 C45 C44 . . 101.4(4) ?
O1 C45 C46 . . 99.5(4) ?
C44 C45 C46 . . 107.1(4) ?
O1 C45 H45 . . 115.6 ?
C44 C45 H45 . . 115.6 ?
C46 C45 H45 . . 115.6 ?
C47 C46 C45 . . 106.6(5) ?
C47 C46 H46 . . 126.7 ?
C45 C46 H46 . . 126.7 ?
C46 C47 C48 . . 106.4(5) ?
C46 C47 H47 . . 126.8 ?
C48 C47 H47 . . 126.8 ?
O1 C48 C47 . . 99.5(4) ?
O1 C48 C49 . . 99.1(4) ?
C47 C48 C49 . . 104.9(5) ?
O1 C48 H48 . . 116.8 ?
C47 C48 H48 . . 116.8 ?
C49 C48 H48 . . 116.8 ?
C50 C49 C44 . . 120.8(5) ?
C50 C49 C48 . . 134.8(5) ?
C44 C49 C48 . . 104.5(4) ?
C49 C50 C41 . . 119.5(5) ?
C49 C50 H50 . . 120.3 ?
C41 C50 H50 . . 120.3 ?
C45 O1 C48 . . 94.8(4) ?
C52 C51 C56 . . 119.1(4) ?
C52 C51 C91 . . 119.4(4) ?
C56 C51 C91 . . 121.5(4) ?
C51 C52 C53 . . 118.7(4) ?
C51 C52 C72 . . 120.8(4) ?
C53 C52 C72 . . 120.4(4) ?
C54 C53 C52 . . 121.3(4) ?
C54 C53 H53 . . 119.4 ?
C52 C53 H53 . . 119.4 ?
C53 C54 C55 . . 120.2(4) ?
C53 C54 C58 . . 126.7(4) ?
C55 C54 C58 . . 112.8(4) ?
C56 C55 C54 . . 120.1(4) ?
C56 C55 C57 . . 127.2(4) ?
C54 C55 C57 . . 112.3(4) ?
C55 C56 C51 . . 120.7(4) ?
C55 C56 H56 . . 119.6 ?
C51 C56 H56 . . 119.6 ?
C65 C57 C59 . . 106.0(4) ?
C65 C57 C55 . . 102.9(4) ?
C59 C57 C55 . . 107.4(4) ?
C65 C57 H57 . . 113.2 ?
C59 C57 H57 . . 113.2 ?
C55 C57 H57 . . 113.2 ?
C60 C58 C54 . . 107.5(4) ?
C60 C58 C66 . . 107.5(4) ?
C54 C58 C66 . . 103.7(4) ?
C60 C58 H58 . . 112.5 ?
C54 C58 H58 . . 112.5 ?
C66 C58 H58 . . 112.5 ?
C64 C59 C60 . . 120.1(5) ?
C64 C59 C57 . . 126.5(5) ?
C60 C59 C57 . . 113.4(4) ?
C59 C60 C61 . . 120.4(5) ?
C59 C60 C58 . . 112.9(4) ?
C61 C60 C58 . . 126.7(5) ?
C62 C61 C60 . . 120.0(6) ?
C62 C61 H61 . . 120.0 ?
C60 C61 H61 . . 120.0 ?
C61 C62 C63 . . 120.2(6) ?
C61 C62 H62 . . 119.9 ?
C63 C62 H62 . . 119.9 ?
C62 C63 C64 . . 121.4(6) ?
C62 C63 H63 . . 119.3 ?
C64 C63 H63 . . 119.3 ?
C59 C64 C63 . . 117.9(6) ?
C59 C64 H64 . . 121.1 ?
C63 C64 H64 . . 121.1 ?
C70 C65 C66 . . 120.2(5) ?
C70 C65 C57 . . 126.6(5) ?
C66 C65 C57 . . 113.1(4) ?
C67 C66 C65 . . 120.3(5) ?
C67 C66 C58 . . 126.9(5) ?
C65 C66 C58 . . 112.7(5) ?
C66 C67 C68 . . 118.9(5) ?
C66 C67 H67 . . 120.5 ?
C68 C67 H67 . . 120.5 ?
C67 C68 C69 . . 120.7(5) ?
C67 C68 H68 . . 119.7 ?
C69 C68 H68 . . 119.7 ?
C70 C69 C68 . . 120.3(5) ?
C70 C69 H69 . . 119.9 ?
C68 C69 H69 . . 119.9 ?
C69 C70 C65 . . 119.5(5) ?
C69 C70 H70 . . 120.2 ?
C65 C70 H70 . . 120.2 ?
C76 C71 C72 . . 118.4(4) ?
C76 C71 C92 . . 122.0(4) ?
C72 C71 C92 . . 119.6(4) ?
C73 C72 C71 . . 119.8(4) ?
C73 C72 C52 . . 120.5(4) ?
C71 C72 C52 . . 119.7(4) ?
C74 C73 C72 . . 120.7(4) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C73 C74 C75 . . 119.4(4) ?
C73 C74 C78 . . 127.0(4) ?
C75 C74 C78 . . 113.6(4) ?
C76 C75 C74 . . 120.0(4) ?
C76 C75 C77 . . 128.1(4) ?
C74 C75 C77 . . 111.8(4) ?
C75 C76 C71 . . 121.8(4) ?
C75 C76 H76 . . 119.1 ?
C71 C76 H76 . . 119.1 ?
C85 C77 C75 . . 105.7(4) ?
C85 C77 C79 . . 105.8(4) ?
C75 C77 C79 . . 106.4(4) ?
C85 C77 H77 . . 112.8 ?
C75 C77 H77 . . 112.8 ?
C79 C77 H77 . . 112.8 ?
C74 C78 C80 . . 106.3(4) ?
C74 C78 C86 . . 105.3(3) ?
C80 C78 C86 . . 106.2(4) ?
C74 C78 H78 . . 112.8 ?
C80 C78 H78 . . 112.8 ?
C86 C78 H78 . . 112.8 ?
C84 C79 C80 . . 120.8(4) ?
C84 C79 C77 . . 126.7(4) ?
C80 C79 C77 . . 112.4(4) ?
C81 C80 C79 . . 119.4(5) ?
C81 C80 C78 . . 127.2(4) ?
C79 C80 C78 . . 113.4(4) ?
C80 C81 C82 . . 119.9(5) ?
C80 C81 H81 . . 120.1 ?
C82 C81 H81 . . 120.1 ?
C83 C82 C81 . . 120.1(5) ?
C83 C82 H82 . . 120.0 ?
C81 C82 H82 . . 120.0 ?
C82 C83 C84 . . 120.4(5) ?
C82 C83 H83 . . 119.8 ?
C84 C83 H83 . . 119.8 ?
C79 C84 C83 . . 119.4(5) ?
C79 C84 H84 . . 120.3 ?
C83 C84 H84 . . 120.3 ?
C90 C85 C86 . . 118.8(5) ?
C90 C85 C77 . . 127.1(5) ?
C86 C85 C77 . . 114.1(4) ?
C87 C86 C85 . . 121.0(5) ?
C87 C86 C78 . . 127.5(5) ?
C85 C86 C78 . . 111.5(4) ?
C86 C87 C88 . . 119.9(5) ?
C86 C87 H87 . . 120.0 ?
C88 C87 H87 . . 120.0 ?
C89 C88 C87 . . 120.6(6) ?
C89 C88 H88 . . 119.7 ?
C87 C88 H88 . . 119.7 ?
C88 C89 C90 . . 120.5(5) ?
C88 C89 H89 . . 119.8 ?
C90 C89 H89 . . 119.8 ?
C85 C90 C89 . . 119.3(5) ?
C85 C90 H90 . . 120.4 ?
C89 C90 H90 . . 120.4 ?
C200^b C91 C92 . . 119.3(11) ?
C92 C91 C100^a . . 119.2(5) ?
C200^b C91 C51 . . 118.8(11) ?
C92 C91 C51 . . 119.8(4) ?
C100^a C91 C51 . . 120.9(5) ?
C91 C92 C93^a . . 119.7(5) ?
C91 C92 C193^b . . 119.0(12) ?
C91 C92 C71 . . 120.5(4) ?
C93^a C92 C71 . . 119.7(5) ?
C193^b C92 C71 . . 119.2(12) ?
C94^a C93^a C92 . . 119.2(8) ?
C94^a C93^a H93^a . . 120.4 ?
C92 C93^a H93^a . . 120.4 ?
C93^a C94^a C99^a . . 121.0(6) ?
C93^a C94^a C95^a . . 134.7(7) ?
C99^a C94^a C95^a . . 104.3(5) ?
O101^a C95^a C94^a . . 98.8(5) ?
O101^a C95^a C96^a . . 100.2(5) ?
C94^a C95^a C96^a . . 108.0(5) ?
O101^a C95^a H95^a . . 115.8 ?
C94^a C95^a H95^a . . 115.8 ?
C96^a C95^a H95^a . . 115.8 ?
C97^a C96^a C95^a . . 105.0(6) ?
C97^a C96^a H96^a . . 127.5 ?
C95^a C96^a H96^a . . 127.5 ?
C96^a C97^a C98^a . . 105.8(6) ?
C96^a C97^a H97^a . . 127.1 ?
C98^a C97^a H97^a . . 127.1 ?
O101^a C98^a C97^a . . 100.3(5) ?
O101^a C98^a C99^a . . 98.6(4) ?
C97^a C98^a C99^a . . 106.9(5) ?
O101^a C98^a H98^a . . 116.2 ?
C97^a C98^a H98^a . . 116.2 ?
C99^a C98^a H98^a . . 116.2 ?
C100^a C99^a C94^a . . 122.0(6) ?
C100^a C99^a C98^a . . 133.5(6) ?
C94^a C99^a C98^a . . 104.5(5) ?
C99^a C100^a C91 . . 118.8(7) ?
C99^a C100^a H100^a . . 120.6 ?
C91 C100^a H100^a . . 120.6 ?
C95^a O101^a C98^a . . 96.1(4) ?
C194^b C193^b C92 . . 118.(3) ?
C194^b C193^b H193^b . . 120.9 ?
C92 C193^b H193^b . . 120.9 ?
C193^b C194^b C199^b . . 122.(2) ?
C193^b C194^b C195^b . . 134.(2) ?
C199^b C194^b C195^b . . 103.8(12) ?
O201^b C195^b C194^b . . 102.2(14) ?
O201^b C195^b C196^b . . 99.1(14) ?
C194^b C195^b C196^b . . 104.6(17) ?
O201^b C195^b H195^b . . 116.2 ?
C194^b C195^b H195^b . . 116.2 ?
C196^b C195^b H195^b . . 116.2 ?
C197^b C196^b C195^b . . 105.8(15) ?
C197^b C196^b H196^b . . 127.1 ?
C195^b C196^b H196^b . . 127.1 ?
C196^b C197^b C198^b . . 106.4(15) ?
C196^b C197^b H197^b . . 126.8 ?
C198^b C197^b H197^b . . 126.8 ?
O201^b C198^b C197^b . . 100.9(14) ?
O201^b C198^b C199^b . . 99.7(13) ?
C197^b C198^b C199^b . . 101.7(16) ?
O201^b C198^b H198^b . . 117.2 ?
C197^b C198^b H198^b . . 117.2 ?
C199^b C198^b H198^b . . 117.2 ?
C200^b C199^b C194^b . . 121.0(18) ?
C200^b C199^b C198^b . . 133.8(19) ?
C194^b C199^b C198^b . . 104.8(12) ?
C199^b C200^b C91 . . 119.(2) ?
C199^b C200^b H200^b . . 120.5 ?
C91 C200^b H200^b . . 120.5 ?
C195^b O201^b C198^b . . 95.6(12) ?
Cl2_3 C1_3 Cl1_3 . . 114.7(4) ?
Cl2_3 C1_3 Cl3_3 . . 109.8(3) ?
Cl1_3 C1_3 Cl3_3 . . 108.5(3) ?
Cl2_3 C1_3 H1_3 . . 107.9 ?
Cl1_3 C1_3 H1_3 . . 107.9 ?
Cl3_3 C1_3 H1_3 . . 107.9 ?
Cl3_4 C1_4 Cl2_4 . . 111.6(3) ?
Cl3_4 C1_4 Cl1_4 . . 111.1(3) ?
Cl2_4 C1_4 Cl1_4 . . 109.6(3) ?
Cl3_4 C1_4 H1_4 . . 108.2 ?
Cl2_4 C1_4 H1_4 . . 108.2 ?
Cl1_4 C1_4 H1_4 . . 108.2 ?
Cl2_5^a C1_5^a Cl1_5^a . . 112.0(5) ?
Cl2_5^a C1_5^a Cl3_5^a . . 111.5(5) ?
Cl1_5^a C1_5^a Cl3_5^a . . 109.1(6) ?
Cl2_5^a C1_5^a H1_5^a . . 108.0 ?
Cl1_5^a C1_5^a H1_5^a . . 108.0 ?
Cl3_5^a C1_5^a H1_5^a . . 108.0 ?
Cl2_6^b C1_6^b Cl1_6^b . . 111.2(17) ?
Cl2_6^b C1_6^b Cl3_6^b . . 106.6(16) ?
Cl1_6^b C1_6^b Cl3_6^b . . 103.8(14) ?
Cl2_6^b C1_6^b H1_6^b . . 111.6 ?
Cl1_6^b C1_6^b H1_6^b . . 111.6 ?
Cl3_6^b C1_6^b H1_6^b . . 111.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.8(6) ?
C41 C1 C2 C3 . . . . 179.5(4) ?
C6 C1 C2 C22 . . . . -176.5(4) ?
C41 C1 C2 C22 . . . . 2.2(7) ?
C1 C2 C3 C4 . . . . -2.1(7) ?
C22 C2 C3 C4 . . . . 175.2(4) ?
C2 C3 C4 C5 . . . . 2.1(7) ?
C2 C3 C4 C8 . . . . -177.1(4) ?
C3 C4 C5 C6 . . . . -0.7(7) ?
C8 C4 C5 C6 . . . . 178.5(4) ?
C3 C4 C5 C7 . . . . -178.6(4) ?
C8 C4 C5 C7 . . . . 0.7(6) ?
C4 C5 C6 C1 . . . . -0.5(7) ?
C7 C5 C6 C1 . . . . 177.0(5) ?
C2 C1 C6 C5 . . . . 0.5(7) ?
C41 C1 C6 C5 . . . . -178.2(4) ?
C6 C5 C7 C15 . . . . -121.5(5) ?
C4 C5 C7 C15 . . . . 56.2(5) ?
C6 C5 C7 C9 . . . . 126.2(5) ?
C4 C5 C7 C9 . . . . -56.1(5) ?
C3 C4 C8 C10 . . . . -123.5(5) ?
C5 C4 C8 C10 . . . . 57.3(5) ?
C3 C4 C8 C16 . . . . 122.7(5) ?
C5 C4 C8 C16 . . . . -56.5(5) ?
C15 C7 C9 C14 . . . . 126.7(6) ?
C5 C7 C9 C14 . . . . -122.4(6) ?
C15 C7 C9 C10 . . . . -56.4(6) ?
C5 C7 C9 C10 . . . . 54.6(5) ?
C14 C9 C10 C11 . . . . 3.0(8) ?
C7 C9 C10 C11 . . . . -174.2(5) ?
C14 C9 C10 C8 . . . . -179.6(5) ?
C7 C9 C10 C8 . . . . 3.2(6) ?
C16 C8 C10 C11 . . . . -130.7(6) ?
C4 C8 C10 C11 . . . . 118.1(6) ?
C16 C8 C10 C9 . . . . 52.1(5) ?
C4 C8 C10 C9 . . . . -59.2(5) ?
C9 C10 C11 C12 . . . . -0.9(8) ?
C8 C10 C11 C12 . . . . -178.0(5) ?
C10 C11 C12 C13 . . . . -0.9(8) ?
C11 C12 C13 C14 . . . . 0.7(9) ?
C10 C9 C14 C13 . . . . -3.2(8) ?
C7 C9 C14 C13 . . . . 173.6(5) ?
C12 C13 C14 C9 . . . . 1.5(9) ?
C9 C7 C15 C20 . . . . -130.4(5) ?
C5 C7 C15 C20 . . . . 119.0(5) ?
C9 C7 C15 C16 . . . . 53.2(5) ?
C5 C7 C15 C16 . . . . -57.5(5) ?
C20 C15 C16 C17 . . . . 3.1(7) ?
C7 C15 C16 C17 . . . . 179.8(4) ?
C20 C15 C16 C8 . . . . -175.5(4) ?
C7 C15 C16 C8 . . . . 1.2(6) ?
C10 C8 C16 C17 . . . . 126.3(5) ?
C4 C8 C16 C17 . . . . -122.8(5) ?
C10 C8 C16 C15 . . . . -55.3(5) ?
C4 C8 C16 C15 . . . . 55.6(5) ?
C15 C16 C17 C18 . . . . -2.7(7) ?
C8 C16 C17 C18 . . . . 175.6(5) ?
C16 C17 C18 C19 . . . . 0.5(8) ?
C17 C18 C19 C20 . . . . 1.5(8) ?
C16 C15 C20 C19 . . . . -1.1(7) ?
C7 C15 C20 C19 . . . . -177.3(5) ?
C18 C19 C20 C15 . . . . -1.2(8) ?
C26 C21 C22 C23 . . . . -2.8(6) ?
C42 C21 C22 C23 . . . . 175.9(4) ?
C26 C21 C22 C2 . . . . 175.6(4) ?
C42 C21 C22 C2 . . . . -5.6(6) ?
C1 C2 C22 C23 . . . . -178.5(4) ?
C3 C2 C22 C23 . . . . 4.3(7) ?
C1 C2 C22 C21 . . . . 3.0(6) ?
C3 C2 C22 C21 . . . . -174.1(4) ?
C21 C22 C23 C24 . . . . 2.4(7) ?
C2 C22 C23 C24 . . . . -176.0(4) ?
C22 C23 C24 C25 . . . . -0.4(7) ?
C22 C23 C24 C28 . . . . 177.8(5) ?
C23 C24 C25 C26 . . . . -1.2(7) ?
C28 C24 C25 C26 . . . . -179.6(4) ?
C23 C24 C25 C27 . . . . 177.3(4) ?
C28 C24 C25 C27 . . . . -1.0(6) ?
C24 C25 C26 C21 . . . . 0.7(7) ?
C27 C25 C26 C21 . . . . -177.6(5) ?
C22 C21 C26 C25 . . . . 1.3(7) ?
C42 C21 C26 C25 . . . . -177.3(4) ?
C26 C25 C27 C29 . . . . -125.2(5) ?
C24 C25 C27 C29 . . . . 56.4(5) ?
C26 C25 C27 C35 . . . . 122.8(5) ?
C24 C25 C27 C35 . . . . -55.5(5) ?
C23 C24 C28 C36 . . . . -121.3(5) ?
C25 C24 C28 C36 . . . . 56.9(5) ?
C23 C24 C28 C30 . . . . 127.3(5) ?
C25 C24 C28 C30 . . . . -54.5(5) ?
C35 C27 C29 C34 . . . . -120.5(6) ?
C25 C27 C29 C34 . . . . 127.5(6) ?
C35 C27 C29 C30 . . . . 55.9(6) ?
C25 C27 C29 C30 . . . . -56.1(6) ?
C34 C29 C30 C31 . . . . 0.7(8) ?
C27 C29 C30 C31 . . . . -176.1(5) ?
C34 C29 C30 C28 . . . . 176.8(5) ?
C27 C29 C30 C28 . . . . 0.1(6) ?
C24 C28 C30 C31 . . . . -129.0(6) ?
C36 C28 C30 C31 . . . . 119.6(6) ?
C24 C28 C30 C29 . . . . 55.1(6) ?
C36 C28 C30 C29 . . . . -56.4(6) ?
C29 C30 C31 C32 . . . . -0.1(9) ?
C28 C30 C31 C32 . . . . -175.7(6) ?
C30 C31 C32 C33 . . . . -1.4(10) ?
C31 C32 C33 C34 . . . . 2.3(11) ?
C30 C29 C34 C33 . . . . 0.3(9) ?
C27 C29 C34 C33 . . . . 176.5(6) ?
C32 C33 C34 C29 . . . . -1.8(10) ?
C29 C27 C35 C36 . . . . -56.0(6) ?
C25 C27 C35 C36 . . . . 57.2(5) ?
C29 C27 C35 C40 . . . . 119.4(6) ?
C25 C27 C35 C40 . . . . -127.3(6) ?
C40 C35 C36 C37 . . . . 0.9(8) ?
C27 C35 C36 C37 . . . . 176.7(5) ?
C40 C35 C36 C28 . . . . -176.6(5) ?
C27 C35 C36 C28 . . . . -0.7(6) ?
C24 C28 C36 C35 . . . . -56.1(5) ?
C30 C28 C36 C35 . . . . 56.9(5) ?
C24 C28 C36 C37 . . . . 126.6(5) ?
C30 C28 C36 C37 . . . . -120.5(5) ?
C35 C36 C37 C38 . . . . 0.4(8) ?
C28 C36 C37 C38 . . . . 177.5(5) ?
C36 C37 C38 C39 . . . . -0.6(9) ?
C37 C38 C39 C40 . . . . -0.6(10) ?
C38 C39 C40 C35 . . . . 1.8(9) ?
C36 C35 C40 C39 . . . . -1.9(8) ?
C27 C35 C40 C39 . . . . -177.2(5) ?
C2 C1 C41 C50 . . . . 174.1(5) ?
C6 C1 C41 C50 . . . . -7.2(7) ?
C2 C1 C41 C42 . . . . -4.9(7) ?
C6 C1 C41 C42 . . . . 173.8(4) ?
C50 C41 C42 C43 . . . . 2.3(7) ?
C1 C41 C42 C43 . . . . -178.7(4) ?
C50 C41 C42 C21 . . . . -176.7(4) ?
C1 C41 C42 C21 . . . . 2.3(7) ?
C26 C21 C42 C41 . . . . -178.3(4) ?
C22 C21 C42 C41 . . . . 3.0(7) ?
C26 C21 C42 C43 . . . . 2.7(7) ?
C22 C21 C42 C43 . . . . -176.0(4) ?
C41 C42 C43 C44 . . . . -2.7(7) ?
C21 C42 C43 C44 . . . . 176.3(4) ?
C42 C43 C44 C49 . . . . 0.0(7) ?
C42 C43 C44 C45 . . . . -176.0(5) ?
C43 C44 C45 O1 . . . . 140.3(6) ?
C49 C44 C45 O1 . . . . -36.2(5) ?
C43 C44 C45 C46 . . . . -116.0(6) ?
C49 C44 C45 C46 . . . . 67.6(5) ?
O1 C45 C46 C47 . . . . 35.8(5) ?
C44 C45 C46 C47 . . . . -69.3(6) ?
C45 C46 C47 C48 . . . . -1.7(6) ?
C46 C47 C48 O1 . . . . -32.3(6) ?
C46 C47 C48 C49 . . . . 69.8(6) ?
C43 C44 C49 C50 . . . . 3.2(8) ?
C45 C44 C49 C50 . . . . -179.8(5) ?
C43 C44 C49 C48 . . . . -176.5(5) ?
C45 C44 C49 C48 . . . . 0.5(5) ?
O1 C48 C49 C50 . . . . -145.3(6) ?
C47 C48 C49 C50 . . . . 112.2(7) ?
O1 C48 C49 C44 . . . . 34.4(5) ?
C47 C48 C49 C44 . . . . -68.1(5) ?
C44 C49 C50 C41 . . . . -3.5(8) ?
C48 C49 C50 C41 . . . . 176.2(5) ?
C42 C41 C50 C49 . . . . 0.7(7) ?
C1 C41 C50 C49 . . . . -178.3(5) ?
C44 C45 O1 C48 . . . . 56.7(4) ?
C46 C45 O1 C48 . . . . -53.0(4) ?
C47 C48 O1 C45 . . . . 52.0(4) ?
C49 C48 O1 C45 . . . . -54.9(4) ?
C56 C51 C52 C53 . . . . 0.1(6) ?
C91 C51 C52 C53 . . . . 179.9(4) ?
C56 C51 C52 C72 . . . . -177.4(4) ?
C91 C51 C52 C72 . . . . 2.3(6) ?
C51 C52 C53 C54 . . . . 0.2(7) ?
C72 C52 C53 C54 . . . . 177.8(4) ?
C52 C53 C54 C55 . . . . 0.0(7) ?
C52 C53 C54 C58 . . . . -172.8(4) ?
C53 C54 C55 C56 . . . . -0.7(7) ?
C58 C54 C55 C56 . . . . 173.1(4) ?
C53 C54 C55 C57 . . . . -173.9(4) ?
C58 C54 C55 C57 . . . . -0.1(6) ?
C54 C55 C56 C51 . . . . 1.1(7) ?
C57 C55 C56 C51 . . . . 173.2(5) ?
C52 C51 C56 C55 . . . . -0.8(7) ?
C91 C51 C56 C55 . . . . 179.5(4) ?
C56 C55 C57 C65 . . . . -114.7(5) ?
C54 C55 C57 C65 . . . . 58.0(5) ?
C56 C55 C57 C59 . . . . 133.8(5) ?
C54 C55 C57 C59 . . . . -53.6(6) ?
C53 C54 C58 C60 . . . . -130.8(5) ?
C55 C54 C58 C60 . . . . 55.9(5) ?
C53 C54 C58 C66 . . . . 115.5(5) ?
C55 C54 C58 C66 . . . . -57.8(5) ?
C65 C57 C59 C64 . . . . 122.1(6) ?
C55 C57 C59 C64 . . . . -128.4(5) ?
C65 C57 C59 C60 . . . . -56.8(5) ?
C55 C57 C59 C60 . . . . 52.7(6) ?
C64 C59 C60 C61 . . . . 3.5(8) ?
C57 C59 C60 C61 . . . . -177.5(5) ?
C64 C59 C60 C58 . . . . -176.4(5) ?
C57 C59 C60 C58 . . . . 2.6(6) ?
C54 C58 C60 C59 . . . . -57.5(5) ?
C66 C58 C60 C59 . . . . 53.6(5) ?
C54 C58 C60 C61 . . . . 122.6(5) ?
C66 C58 C60 C61 . . . . -126.3(5) ?
C59 C60 C61 C62 . . . . -3.1(8) ?
C58 C60 C61 C62 . . . . 176.9(5) ?
C60 C61 C62 C63 . . . . 0.4(9) ?
C61 C62 C63 C64 . . . . 1.8(9) ?
C60 C59 C64 C63 . . . . -1.3(8) ?
C57 C59 C64 C63 . . . . 179.8(5) ?
C62 C63 C64 C59 . . . . -1.3(9) ?
C59 C57 C65 C70 . . . . -127.5(5) ?
C55 C57 C65 C70 . . . . 119.8(5) ?
C59 C57 C65 C66 . . . . 54.3(5) ?
C55 C57 C65 C66 . . . . -58.3(5) ?
C70 C65 C66 C67 . . . . -1.6(7) ?
C57 C65 C66 C67 . . . . 176.7(4) ?
C70 C65 C66 C58 . . . . -177.5(4) ?
C57 C65 C66 C58 . . . . 0.7(6) ?
C60 C58 C66 C67 . . . . 128.6(5) ?
C54 C58 C66 C67 . . . . -117.7(5) ?
C60 C58 C66 C65 . . . . -55.8(5) ?
C54 C58 C66 C65 . . . . 57.9(5) ?
C65 C66 C67 C68 . . . . -1.3(7) ?
C58 C66 C67 C68 . . . . 174.1(5) ?
C66 C67 C68 C69 . . . . 2.4(8) ?
C67 C68 C69 C70 . . . . -0.7(8) ?
C68 C69 C70 C65 . . . . -2.2(8) ?
C66 C65 C70 C69 . . . . 3.3(7) ?
C57 C65 C70 C69 . . . . -174.7(5) ?
C76 C71 C72 C73 . . . . 0.5(7) ?
C92 C71 C72 C73 . . . . -180.0(4) ?
C76 C71 C72 C52 . . . . -179.7(4) ?
C92 C71 C72 C52 . . . . -0.2(6) ?
C51 C52 C72 C73 . . . . 178.8(4) ?
C53 C52 C72 C73 . . . . 1.3(7) ?
C51 C52 C72 C71 . . . . -1.0(6) ?
C53 C52 C72 C71 . . . . -178.6(4) ?
C71 C72 C73 C74 . . . . 0.9(7) ?
C52 C72 C73 C74 . . . . -179.0(4) ?
C72 C73 C74 C75 . . . . -2.4(7) ?
C72 C73 C74 C78 . . . . 178.2(4) ?
C73 C74 C75 C76 . . . . 2.8(7) ?
C78 C74 C75 C76 . . . . -177.8(4) ?
C73 C74 C75 C77 . . . . -179.4(4) ?
C78 C74 C75 C77 . . . . 0.0(6) ?
C74 C75 C76 C71 . . . . -1.4(7) ?
C77 C75 C76 C71 . . . . -178.9(5) ?
C72 C71 C76 C75 . . . . -0.2(7) ?
C92 C71 C76 C75 . . . . -179.7(4) ?
C76 C75 C77 C85 . . . . 121.4(5) ?
C74 C75 C77 C85 . . . . -56.2(5) ?
C76 C75 C77 C79 . . . . -126.5(5) ?
C74 C75 C77 C79 . . . . 55.9(5) ?
C73 C74 C78 C80 . . . . 123.7(5) ?
C75 C74 C78 C80 . . . . -55.6(5) ?
C73 C74 C78 C86 . . . . -123.8(5) ?
C75 C74 C78 C86 . . . . 56.8(5) ?
C85 C77 C79 C84 . . . . -126.6(5) ?
C75 C77 C79 C84 . . . . 121.3(5) ?
C85 C77 C79 C80 . . . . 55.3(5) ?
C75 C77 C79 C80 . . . . -56.8(5) ?
C84 C79 C80 C81 . . . . 1.7(7) ?
C77 C79 C80 C81 . . . . 179.9(4) ?
C84 C79 C80 C78 . . . . -177.5(4) ?
C77 C79 C80 C78 . . . . 0.7(6) ?
C74 C78 C80 C81 . . . . -124.1(5) ?
C86 C78 C80 C81 . . . . 124.1(5) ?
C74 C78 C80 C79 . . . . 55.0(5) ?
C86 C78 C80 C79 . . . . -56.7(5) ?
C79 C80 C81 C82 . . . . -0.4(7) ?
C78 C80 C81 C82 . . . . 178.7(5) ?
C80 C81 C82 C83 . . . . -0.1(7) ?
C81 C82 C83 C84 . . . . -0.8(8) ?
C80 C79 C84 C83 . . . . -2.5(7) ?
C77 C79 C84 C83 . . . . 179.5(5) ?
C82 C83 C84 C79 . . . . 2.1(7) ?
C75 C77 C85 C90 . . . . -123.9(5) ?
C79 C77 C85 C90 . . . . 123.5(5) ?
C75 C77 C85 C86 . . . . 56.4(5) ?
C79 C77 C85 C86 . . . . -56.2(5) ?
C90 C85 C86 C87 . . . . 1.3(7) ?
C77 C85 C86 C87 . . . . -179.0(4) ?
C90 C85 C86 C78 . . . . -179.0(4) ?
C77 C85 C86 C78 . . . . 0.6(5) ?
C74 C78 C86 C87 . . . . 122.9(5) ?
C80 C78 C86 C87 . . . . -124.6(5) ?
C74 C78 C86 C85 . . . . -56.7(5) ?
C80 C78 C86 C85 . . . . 55.7(5) ?
C85 C86 C87 C88 . . . . -0.5(7) ?
C78 C86 C87 C88 . . . . 179.9(5) ?
C86 C87 C88 C89 . . . . -0.1(8) ?
C87 C88 C89 C90 . . . . -0.2(8) ?
C86 C85 C90 C89 . . . . -1.6(7) ?
C77 C85 C90 C89 . . . . 178.8(5) ?
C88 C89 C90 C85 . . . . 1.0(8) ?
C52 C51 C91 C200^b . . . . -166.0(18) ?
C56 C51 C91 C200^b . . . . 13.7(19) ?
C52 C51 C91 C92 . . . . -2.4(6) ?
C56 C51 C91 C92 . . . . 177.3(4) ?
C52 C51 C91 C100^a . . . . 174.0(5) ?
C56 C51 C91 C100^a . . . . -6.3(7) ?
C100^a C91 C92 C93^a . . . . 1.7(8) ?
C51 C91 C92 C93^a . . . . 178.1(6) ?
C200^b C91 C92 C193^b . . . . -2.(3) ?
C51 C91 C92 C193^b . . . . -166.(2) ?
C200^b C91 C92 C71 . . . . 164.7(18) ?
C100^a C91 C92 C71 . . . . -175.2(5) ?
C51 C91 C92 C71 . . . . 1.2(7) ?
C76 C71 C92 C91 . . . . 179.5(4) ?
C72 C71 C92 C91 . . . . 0.0(7) ?
C76 C71 C92 C93^a . . . . 2.7(8) ?
C72 C71 C92 C93^a . . . . -176.8(6) ?
C76 C71 C92 C193^b . . . . -14.(2) ?
C72 C71 C92 C193^b . . . . 167.(2) ?
C91 C92 C93^a C94^a . . . . -0.5(10) ?
C71 C92 C93^a C94^a . . . . 176.4(6) ?
C92 C93^a C94^a C99^a . . . . -0.4(11) ?
C92 C93^a C94^a C95^a . . . . 177.5(7) ?
C93^a C94^a C95^a O101^a . . . . 145.2(8) ?
C99^a C94^a C95^a O101^a . . . . -36.7(6) ?
C93^a C94^a C95^a C96^a . . . . -111.0(9) ?
C99^a C94^a C95^a C96^a . . . . 67.1(6) ?
O101^a C95^a C96^a C97^a . . . . 33.4(6) ?
C94^a C95^a C96^a C97^a . . . . -69.5(6) ?
C95^a C96^a C97^a C98^a . . . . 0.2(7) ?
C96^a C97^a C98^a O101^a . . . . -33.7(7) ?
C96^a C97^a C98^a C99^a . . . . 68.7(7) ?
C93^a C94^a C99^a C100^a . . . . 0.0(10) ?
C95^a C94^a C99^a C100^a . . . . -178.5(6) ?
C93^a C94^a C99^a C98^a . . . . 180.0(7) ?
C95^a C94^a C99^a C98^a . . . . 1.5(6) ?
O101^a C98^a C99^a C100^a . . . . -146.0(8) ?
C97^a C98^a C99^a C100^a . . . . 110.4(8) ?
O101^a C98^a C99^a C94^a . . . . 34.0(6) ?
C97^a C98^a C99^a C94^a . . . . -69.6(6) ?
C94^a C99^a C100^a C91 . . . . 1.3(10) ?
C98^a C99^a C100^a C91 . . . . -178.8(7) ?
C92 C91 C100^a C99^a . . . . -2.1(9) ?
C51 C91 C100^a C99^a . . . . -178.5(5) ?
C94^a C95^a O101^a C98^a . . . . 57.6(5) ?
C96^a C95^a O101^a C98^a . . . . -52.6(5) ?
C97^a C98^a O101^a C95^a . . . . 52.9(5) ?
C99^a C98^a O101^a C95^a . . . . -56.2(5) ?
C91 C92 C193^b C194^b . . . . -8.(5) ?
C71 C92 C193^b C194^b . . . . -175.(3) ?
C92 C193^b C194^b C199^b . . . . 7.(6) ?
C92 C193^b C194^b C195^b . . . . -180.(3) ?
C193^b C194^b C195^b O201^b . . . . -141.(4) ?
C199^b C194^b C195^b O201^b . . . . 33.(2) ?
C193^b C194^b C195^b C196^b . . . . 116.(4) ?
C199^b C194^b C195^b C196^b . . . . -70.(2) ?
O201^b C195^b C196^b C197^b . . . . -39.(3) ?
C194^b C195^b C196^b C197^b . . . . 66.(2) ?
C195^b C196^b C197^b C198^b . . . . 7.(3) ?
C196^b C197^b C198^b O201^b . . . . 27.(3) ?
C196^b C197^b C198^b C199^b . . . . -75.(2) ?
C193^b C194^b C199^b C200^b . . . . 3.(5) ?
C195^b C194^b C199^b C200^b . . . . -171.(3) ?
C193^b C194^b C199^b C198^b . . . . 177.(3) ?
C195^b C194^b C199^b C198^b . . . . 2.(3) ?
O201^b C198^b C199^b C200^b . . . . 137.(4) ?
C197^b C198^b C199^b C200^b . . . . -120.(4) ?
O201^b C198^b C199^b C194^b . . . . -35.(2) ?
C197^b C198^b C199^b C194^b . . . . 68.(2) ?
C194^b C199^b C200^b C91 . . . . -14.(5) ?
C198^b C199^b C200^b C91 . . . . 175.(3) ?
C92 C91 C200^b C199^b . . . . 13.(4) ?
C51 C91 C200^b C199^b . . . . 176.(2) ?
C194^b C195^b O201^b C198^b . . . . -53.9(17) ?
C196^b C195^b O201^b C198^b . . . . 53.3(17) ?
C197^b C198^b O201^b C195^b . . . . -50.1(17) ?
C199^b C198^b O201^b C195^b . . . . 53.9(17) ?



