# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1871070'
loop_
_audit_author_name
_audit_author_address
'Kazuhiko Adachi'
;University
Japan
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2019-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H31 Br O2, C6 H6'
_chemical_formula_sum            'C58 H37 Br O2'
_chemical_formula_weight         845.78

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'
Br Br -0.6763 1.2805 '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                   10.0716(3)
_cell_length_b                   12.9698(4)
_cell_length_c                   15.7503(4)
_cell_angle_alpha                91.289(2)
_cell_angle_beta                 95.8040(10)
_cell_angle_gamma                90.059(2)
_cell_volume                     2046.33(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8720
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      68.06

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.725
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23945
_diffrn_reflns_av_unetI/netI     0.1924
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         68.204
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7346
_reflns_number_gt                2651
_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       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1486P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7346
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3081
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.001
_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
C1 C 0.1561(8) 0.7241(6) 0.4976(5) 0.055(2) Uani 1 1 d . . . . .
H1 H 0.2003 0.7785 0.5306 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0443(8) 0.7457(6) 0.4456(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.0119 0.8144 0.4421 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0233(9) 0.6656(7) 0.3968(6) 0.066(2) Uani 1 1 d . . . . .
H3 H -0.1034 0.6800 0.3620 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0259(8) 0.5674(6) 0.3995(5) 0.056(2) Uani 1 1 d . . . . .
H4 H -0.0214 0.5144 0.3665 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1478(9) 0.5419(7) 0.4510(5) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.2064(8) 0.4425(6) 0.4535(5) 0.050(2) Uani 1 1 d . . . . .
C7 C 0.3113(9) 0.4234(7) 0.5185(5) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.3475(9) 0.3191(6) 0.5239(5) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.4643(9) 0.2909(7) 0.5759(5) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.5301(9) 0.1947(7) 0.5688(5) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.4996 0.1476 0.5240 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6359(8) 0.1685(7) 0.6250(5) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.6775 0.1032 0.6202 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6827(9) 0.2395(7) 0.6902(5) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.7544 0.2203 0.7305 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6287(8) 0.3343(7) 0.6970(5) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.6649 0.3808 0.7409 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5182(9) 0.3658(7) 0.6395(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.4657(9) 0.4668(7) 0.6447(5) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.3686(8) 0.5009(7) 0.5774(5) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.3216(9) 0.6033(7) 0.5664(6) 0.059(2) Uani 1 1 d . . . . .
C18 C 0.2096(9) 0.6226(6) 0.5046(5) 0.059(2) Uani 1 1 d . . . . .
C19 C 0.1741(8) 0.3386(6) 0.4131(5) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.0907(8) 0.3088(6) 0.3410(5) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.0638(8) 0.1981(6) 0.3277(5) 0.053(2) Uani 1 1 d . . . . .
C22 C -0.0166(8) 0.1613(6) 0.2536(5) 0.055(2) Uani 1 1 d . . . . .
H22 H -0.0462 0.2077 0.2099 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0521(8) 0.0574(7) 0.2449(5) 0.055(2) Uani 1 1 d . . . . .
C24 C -0.0050(8) -0.0115(6) 0.3074(6) 0.058(2) Uani 1 1 d . . . . .
H24 H -0.0301 -0.0820 0.3008 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0751(8) 0.0193(6) 0.3766(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.1046 -0.0294 0.4185 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1172(7) 0.1271(6) 0.3882(5) 0.0457(19) Uani 1 1 d . . . . .
C27 C 0.2107(8) 0.1611(7) 0.4585(5) 0.055(2) Uani 1 1 d . . . . .
C28 C 0.2501(8) 0.2632(6) 0.4637(5) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.4984(8) 0.5263(6) 0.7205(6) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.5193(9) 0.5666(6) 0.7902(6) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5357(9) 0.6166(7) 0.8728(6) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.6115(9) 0.5705(6) 0.9402(6) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.6556 0.5073 0.9304 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6241(8) 0.6153(6) 1.0221(6) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.6736 0.5819 1.0681 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5642(9) 0.7079(6) 1.0351(6) 0.059(2) Uani 1 1 d . . . . .
C35 C 0.4910(9) 0.7572(7) 0.9691(6) 0.067(3) Uani 1 1 d . . . . .
H35 H 0.4515 0.8224 0.9787 0.081 Uiso 1 1 calc R U . . .
C36 C 0.4756(9) 0.7104(7) 0.8883(6) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.4233 0.7431 0.8431 0.078 Uiso 1 1 calc R U . . .
C37 C 0.6435(9) 0.7154(7) 1.1851(5) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.7377 0.7110 1.1750 0.104 Uiso 1 1 calc R U . . .
H37B H 0.6089 0.6461 1.1933 0.104 Uiso 1 1 calc R U . . .
H37C H 0.6347 0.7582 1.2363 0.104 Uiso 1 1 calc R U . . .
C38 C 0.3812(9) 0.6887(7) 0.6145(6) 0.063(2) Uani 1 1 d . . . . .
C39 C 0.4291(8) 0.7630(7) 0.6527(5) 0.056(2) Uani 1 1 d . . . . .
C40 C 0.4874(9) 0.8470(7) 0.7045(5) 0.061(2) Uani 1 1 d . . . . .
C41 C 0.6206(9) 0.8465(7) 0.7361(5) 0.064(2) Uani 1 1 d . . . . .
H41 H 0.6757 0.7915 0.7199 0.076 Uiso 1 1 calc R U . . .
C42 C 0.6764(10) 0.9243(8) 0.7912(6) 0.077(3) Uani 1 1 d . . . . .
H42 H 0.7683 0.9231 0.8120 0.092 Uiso 1 1 calc R U . . .
C43 C 0.5944(11) 1.0033(7) 0.8147(6) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.6298 1.0562 0.8533 0.089 Uiso 1 1 calc R U . . .
C44 C 0.4615(11) 1.0061(7) 0.7827(6) 0.076(3) Uani 1 1 d . . . . .
H44 H 0.4068 1.0616 0.7983 0.091 Uiso 1 1 calc R U . . .
C45 C 0.4080(9) 0.9287(6) 0.7283(5) 0.059(2) Uani 1 1 d . . . . .
H45 H 0.3164 0.9310 0.7068 0.071 Uiso 1 1 calc R U . . .
C46 C 0.0350(9) 0.3811(6) 0.2755(5) 0.055(2) Uani 1 1 d . . . . .
C47 C 0.1213(9) 0.4471(6) 0.2389(5) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.2148 0.4398 0.2525 0.072 Uiso 1 1 calc R U . . .
C48 C 0.0745(10) 0.5229(7) 0.1833(5) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.1354 0.5673 0.1596 0.081 Uiso 1 1 calc R U . . .
C49 C -0.0621(9) 0.5338(6) 0.1622(5) 0.059(2) Uani 1 1 d . . . . .
H49 H -0.0952 0.5855 0.1239 0.070 Uiso 1 1 calc R U . . .
C50 C -0.1500(9) 0.4682(6) 0.1978(5) 0.062(2) Uani 1 1 d . . . . .
H50 H -0.2434 0.4754 0.1838 0.074 Uiso 1 1 calc R U . . .
C51 C -0.1020(9) 0.3926(6) 0.2534(5) 0.058(2) Uani 1 1 d . . . . .
H51 H -0.1630 0.3480 0.2768 0.069 Uiso 1 1 calc R U . . .
C52 C -0.1785(9) 0.0818(7) 0.1093(5) 0.074(3) Uani 1 1 d . . . . .
H52A H -0.1027 0.1026 0.0791 0.110 Uiso 1 1 calc R U . . .
H52B H -0.2196 0.1431 0.1328 0.110 Uiso 1 1 calc R U . . .
H52C H -0.2444 0.0453 0.0694 0.110 Uiso 1 1 calc R U . . .
O1 O 0.5685(6) 0.7610(4) 1.1126(4) 0.0702(17) Uani 1 1 d . . . . .
O2 O -0.1332(5) 0.0156(4) 0.1767(3) 0.0607(15) Uani 1 1 d . . . . .
Br1 Br 0.26186(9) 0.06629(7) 0.54410(6) 0.0652(4) Uani 1 1 d . . . . .
C101 C 0.0743(11) 0.8262(7) 0.1015(6) 0.073(3) Uani 1 1 d . . . . .
H101 H 0.0949 0.8736 0.1478 0.088 Uiso 1 1 calc R U . . .
C102 C -0.0531(11) 0.8216(7) 0.0616(6) 0.077(3) Uani 1 1 d . . . . .
H102 H -0.1206 0.8631 0.0828 0.093 Uiso 1 1 calc R U . . .
C103 C -0.0853(11) 0.7569(7) -0.0098(6) 0.077(3) Uani 1 1 d . . . . .
H103 H -0.1721 0.7573 -0.0396 0.092 Uiso 1 1 calc R U . . .
C104 C 0.0129(11) 0.6921(7) -0.0357(6) 0.074(3) Uani 1 1 d . . . . .
H104 H -0.0079 0.6446 -0.0819 0.089 Uiso 1 1 calc R U . . .
C105 C 0.1423(10) 0.6960(7) 0.0056(6) 0.071(3) Uani 1 1 d . . . . .
H105 H 0.2097 0.6529 -0.0139 0.085 Uiso 1 1 calc R U . . .
C106 C 0.1730(11) 0.7629(7) 0.0753(6) 0.073(3) Uani 1 1 d . . . . .
H106 H 0.2604 0.7649 0.1043 0.087 Uiso 1 1 calc R U . . .


_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
C1 C2 1.357(10) . ?
C1 C18 1.425(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.445(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(10) . ?
C5 C18 1.430(10) . ?
C6 C7 1.421(10) . ?
C6 C19 1.499(10) . ?
C7 C8 1.404(11) . ?
C7 C16 1.433(11) . ?
C8 C9 1.418(11) . ?
C8 C28 1.473(10) . ?
C9 C10 1.420(11) . ?
C9 C14 1.445(11) . ?
C10 C11 1.363(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.351(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.428(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(11) . ?
C15 C29 1.417(11) . ?
C15 C16 1.445(11) . ?
C16 C17 1.419(11) . ?
C17 C38 1.424(11) . ?
C17 C18 1.440(11) . ?
C19 C20 1.390(9) . ?
C19 C28 1.446(10) . ?
C20 C21 1.467(10) . ?
C20 C46 1.479(10) . ?
C21 C26 1.408(10) . ?
C21 C22 1.425(10) . ?
C22 C23 1.394(10) . ?
C22 H22 0.9500 . ?
C23 O2 1.382(9) . ?
C23 C24 1.391(10) . ?
C24 C25 1.342(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.462(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.440(10) . ?
C27 C28 1.380(10) . ?
C27 Br1 1.879(8) . ?
C29 C30 1.204(11) . ?
C30 C31 1.434(11) . ?
C31 C36 1.386(11) . ?
C31 C32 1.391(11) . ?
C32 C33 1.396(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(11) . ?
C34 O1 1.385(9) . ?
C35 C36 1.392(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O1 1.442(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.199(10) . ?
C39 C40 1.435(11) . ?
C40 C41 1.382(11) . ?
C40 C45 1.396(11) . ?
C41 C42 1.396(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(11) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.393(10) . ?
C46 C51 1.398(10) . ?
C47 C48 1.383(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 O2 1.420(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C101 C102 1.371(12) . ?
C101 C106 1.378(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.399(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.397(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(11) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?

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
C2 C1 C18 122.4(8) . . ?
C2 C1 H1 118.8 . . ?
C18 C1 H1 118.8 . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.3(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.8(8) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C18 118.8(8) . . ?
C6 C5 C4 124.3(8) . . ?
C18 C5 C4 116.9(8) . . ?
C5 C6 C7 118.1(8) . . ?
C5 C6 C19 136.5(8) . . ?
C7 C6 C19 104.4(7) . . ?
C8 C7 C6 113.5(8) . . ?
C8 C7 C16 122.6(9) . . ?
C6 C7 C16 123.8(9) . . ?
C7 C8 C9 119.6(8) . . ?
C7 C8 C28 105.7(8) . . ?
C9 C8 C28 134.6(8) . . ?
C8 C9 C10 124.0(8) . . ?
C8 C9 C14 116.9(8) . . ?
C10 C9 C14 119.0(8) . . ?
C11 C10 C9 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.1(9) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 122.0(9) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 121.1(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.9(8) . . ?
C15 C14 C9 122.0(8) . . ?
C13 C14 C9 117.1(8) . . ?
C14 C15 C29 118.5(8) . . ?
C14 C15 C16 119.1(8) . . ?
C29 C15 C16 122.0(8) . . ?
C17 C16 C7 117.3(8) . . ?
C17 C16 C15 125.9(8) . . ?
C7 C16 C15 116.8(8) . . ?
C16 C17 C38 122.5(9) . . ?
C16 C17 C18 119.3(8) . . ?
C38 C17 C18 118.3(8) . . ?
C1 C18 C5 118.7(8) . . ?
C1 C18 C17 119.4(8) . . ?
C5 C18 C17 121.8(8) . . ?
C20 C19 C28 120.9(7) . . ?
C20 C19 C6 131.7(8) . . ?
C28 C19 C6 107.4(7) . . ?
C19 C20 C21 117.2(7) . . ?
C19 C20 C46 123.8(7) . . ?
C21 C20 C46 118.9(7) . . ?
C26 C21 C22 119.3(7) . . ?
C26 C21 C20 120.3(7) . . ?
C22 C21 C20 120.4(7) . . ?
C23 C22 C21 120.3(8) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O2 C23 C24 115.8(7) . . ?
O2 C23 C22 124.2(8) . . ?
C24 C23 C22 119.9(8) . . ?
C25 C24 C23 121.7(8) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.7(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C27 120.2(7) . . ?
C21 C26 C25 117.8(7) . . ?
C27 C26 C25 122.0(7) . . ?
C28 C27 C26 118.9(7) . . ?
C28 C27 Br1 123.0(6) . . ?
C26 C27 Br1 117.9(6) . . ?
C27 C28 C19 119.7(7) . . ?
C27 C28 C8 131.6(8) . . ?
C19 C28 C8 107.8(7) . . ?
C30 C29 C15 171.6(9) . . ?
C29 C30 C31 176.4(10) . . ?
C36 C31 C32 118.2(8) . . ?
C36 C31 C30 121.6(8) . . ?
C32 C31 C30 120.2(8) . . ?
C31 C32 C33 121.3(8) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 O1 125.1(8) . . ?
C35 C34 O1 113.7(8) . . ?
C34 C35 C36 119.3(8) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.9(8) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C17 177.5(10) . . ?
C38 C39 C40 175.3(9) . . ?
C41 C40 C45 118.4(8) . . ?
C41 C40 C39 121.4(9) . . ?
C45 C40 C39 120.1(8) . . ?
C40 C41 C42 121.9(9) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C43 C42 C41 118.3(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 120.7(9) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.3(9) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C40 120.4(9) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
C47 C46 C51 117.9(8) . . ?
C47 C46 C20 119.0(8) . . ?
C51 C46 C20 122.9(7) . . ?
C48 C47 C46 121.8(9) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 119.8(8) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 119.3(8) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.5(8) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C46 120.8(8) . . ?
C50 C51 H51 119.6 . . ?
C46 C51 H51 119.6 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 O1 C37 117.5(7) . . ?
C23 O2 C52 117.9(6) . . ?
C102 C101 C106 120.9(10) . . ?
C102 C101 H101 119.6 . . ?
C106 C101 H101 119.6 . . ?
C101 C102 C103 121.1(10) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 118.1(10) . . ?
C104 C103 H103 120.9 . . ?
C102 C103 H103 120.9 . . ?
C103 C104 C105 120.5(10) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C106 C105 C104 120.2(10) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C101 C106 C105 118.9(10) . . ?
C101 C106 H106 120.6 . . ?
C105 C106 H106 120.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 0.6(12) . . . . ?
C1 C2 C3 C4 -2.4(12) . . . . ?
C2 C3 C4 C5 -0.4(13) . . . . ?
C3 C4 C5 C6 -177.3(8) . . . . ?
C3 C4 C5 C18 4.8(12) . . . . ?
C18 C5 C6 C7 9.7(12) . . . . ?
C4 C5 C6 C7 -168.2(7) . . . . ?
C18 C5 C6 C19 176.8(8) . . . . ?
C4 C5 C6 C19 -1.1(15) . . . . ?
C5 C6 C7 C8 170.3(7) . . . . ?
C19 C6 C7 C8 -0.6(9) . . . . ?
C5 C6 C7 C16 -5.2(12) . . . . ?
C19 C6 C7 C16 -176.1(7) . . . . ?
C6 C7 C8 C9 169.8(7) . . . . ?
C16 C7 C8 C9 -14.7(12) . . . . ?
C6 C7 C8 C28 -6.0(9) . . . . ?
C16 C7 C8 C28 169.6(7) . . . . ?
C7 C8 C9 C10 -162.1(8) . . . . ?
C28 C8 C9 C10 12.1(15) . . . . ?
C7 C8 C9 C14 17.8(12) . . . . ?
C28 C8 C9 C14 -168.0(8) . . . . ?
C8 C9 C10 C11 -174.7(8) . . . . ?
C14 C9 C10 C11 5.4(13) . . . . ?
C9 C10 C11 C12 -1.5(12) . . . . ?
C10 C11 C12 C13 -2.2(13) . . . . ?
C11 C12 C13 C14 1.9(13) . . . . ?
C12 C13 C14 C15 -177.2(8) . . . . ?
C12 C13 C14 C9 2.0(12) . . . . ?
C8 C9 C14 C15 -6.2(12) . . . . ?
C10 C9 C14 C15 173.7(8) . . . . ?
C8 C9 C14 C13 174.6(7) . . . . ?
C10 C9 C14 C13 -5.5(12) . . . . ?
C13 C14 C15 C29 -17.2(12) . . . . ?
C9 C14 C15 C29 163.6(7) . . . . ?
C13 C14 C15 C16 170.2(7) . . . . ?
C9 C14 C15 C16 -9.0(12) . . . . ?
C8 C7 C16 C17 -178.6(8) . . . . ?
C6 C7 C16 C17 -3.5(12) . . . . ?
C8 C7 C16 C15 -0.8(12) . . . . ?
C6 C7 C16 C15 174.3(7) . . . . ?
C14 C15 C16 C17 -170.0(8) . . . . ?
C29 C15 C16 C17 17.6(13) . . . . ?
C14 C15 C16 C7 12.4(12) . . . . ?
C29 C15 C16 C7 -160.0(8) . . . . ?
C7 C16 C17 C38 -172.6(7) . . . . ?
C15 C16 C17 C38 9.8(14) . . . . ?
C7 C16 C17 C18 7.4(12) . . . . ?
C15 C16 C17 C18 -170.2(8) . . . . ?
C2 C1 C18 C5 3.8(13) . . . . ?
C2 C1 C18 C17 -174.6(7) . . . . ?
C6 C5 C18 C1 175.6(7) . . . . ?
C4 C5 C18 C1 -6.3(12) . . . . ?
C6 C5 C18 C17 -6.0(12) . . . . ?
C4 C5 C18 C17 172.2(7) . . . . ?
C16 C17 C18 C1 175.5(7) . . . . ?
C38 C17 C18 C1 -4.4(12) . . . . ?
C16 C17 C18 C5 -2.9(13) . . . . ?
C38 C17 C18 C5 177.1(8) . . . . ?
C5 C6 C19 C20 19.3(15) . . . . ?
C7 C6 C19 C20 -172.4(8) . . . . ?
C5 C6 C19 C28 -161.2(9) . . . . ?
C7 C6 C19 C28 7.1(8) . . . . ?
C28 C19 C20 C21 11.2(11) . . . . ?
C6 C19 C20 C21 -169.4(8) . . . . ?
C28 C19 C20 C46 -165.2(7) . . . . ?
C6 C19 C20 C46 14.3(13) . . . . ?
C19 C20 C21 C26 2.4(11) . . . . ?
C46 C20 C21 C26 178.9(7) . . . . ?
C19 C20 C21 C22 -177.6(7) . . . . ?
C46 C20 C21 C22 -1.0(11) . . . . ?
C26 C21 C22 C23 5.9(11) . . . . ?
C20 C21 C22 C23 -174.2(7) . . . . ?
C21 C22 C23 O2 177.8(7) . . . . ?
C21 C22 C23 C24 -2.3(11) . . . . ?
O2 C23 C24 C25 179.7(7) . . . . ?
C22 C23 C24 C25 -0.2(12) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C22 C21 C26 C27 173.0(7) . . . . ?
C20 C21 C26 C27 -7.0(11) . . . . ?
C22 C21 C26 C25 -6.7(10) . . . . ?
C20 C21 C26 C25 173.3(7) . . . . ?
C24 C25 C26 C21 4.4(11) . . . . ?
C24 C25 C26 C27 -175.4(7) . . . . ?
C21 C26 C27 C28 -2.3(11) . . . . ?
C25 C26 C27 C28 177.4(7) . . . . ?
C21 C26 C27 Br1 172.6(5) . . . . ?
C25 C26 C27 Br1 -7.7(10) . . . . ?
C26 C27 C28 C19 15.8(11) . . . . ?
Br1 C27 C28 C19 -158.8(6) . . . . ?
C26 C27 C28 C8 -176.4(8) . . . . ?
Br1 C27 C28 C8 9.0(12) . . . . ?
C20 C19 C28 C27 -20.8(11) . . . . ?
C6 C19 C28 C27 159.6(7) . . . . ?
C20 C19 C28 C8 168.7(7) . . . . ?
C6 C19 C28 C8 -10.8(8) . . . . ?
C7 C8 C28 C27 -158.6(8) . . . . ?
C9 C8 C28 C27 26.6(15) . . . . ?
C7 C8 C28 C19 10.3(8) . . . . ?
C9 C8 C28 C19 -164.5(9) . . . . ?
C36 C31 C32 C33 1.9(12) . . . . ?
C30 C31 C32 C33 -177.1(8) . . . . ?
C31 C32 C33 C34 -2.2(12) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
C32 C33 C34 O1 -180.0(7) . . . . ?
C33 C34 C35 C36 1.4(13) . . . . ?
O1 C34 C35 C36 -178.1(7) . . . . ?
C32 C31 C36 C35 0.1(13) . . . . ?
C30 C31 C36 C35 179.1(8) . . . . ?
C34 C35 C36 C31 -1.7(13) . . . . ?
C45 C40 C41 C42 0.6(13) . . . . ?
C39 C40 C41 C42 -175.7(8) . . . . ?
C40 C41 C42 C43 0.5(13) . . . . ?
C41 C42 C43 C44 -1.5(14) . . . . ?
C42 C43 C44 C45 1.5(14) . . . . ?
C43 C44 C45 C40 -0.3(13) . . . . ?
C41 C40 C45 C44 -0.7(12) . . . . ?
C39 C40 C45 C44 175.6(8) . . . . ?
C19 C20 C46 C47 52.3(11) . . . . ?
C21 C20 C46 C47 -124.0(8) . . . . ?
C19 C20 C46 C51 -122.2(9) . . . . ?
C21 C20 C46 C51 61.5(10) . . . . ?
C51 C46 C47 C48 0.9(12) . . . . ?
C20 C46 C47 C48 -173.9(7) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C47 C48 C49 C50 0.2(12) . . . . ?
C48 C49 C50 C51 -0.2(12) . . . . ?
C49 C50 C51 C46 0.5(12) . . . . ?
C47 C46 C51 C50 -0.8(12) . . . . ?
C20 C46 C51 C50 173.7(7) . . . . ?
C33 C34 O1 C37 0.8(12) . . . . ?
C35 C34 O1 C37 -179.7(7) . . . . ?
C24 C23 O2 C52 -177.0(7) . . . . ?
C22 C23 O2 C52 2.9(11) . . . . ?
C106 C101 C102 C103 -3.6(14) . . . . ?
C101 C102 C103 C104 4.3(14) . . . . ?
C102 C103 C104 C105 -3.6(13) . . . . ?
C103 C104 C105 C106 2.1(13) . . . . ?
C102 C101 C106 C105 1.9(14) . . . . ?
C104 C105 C106 C101 -1.2(13) . . . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_aa_sqd
_database_code_depnum_ccdc_archive 'CCDC 1871071'
loop_
_audit_author_name
_audit_author_address
'Kei Kitamura'
;Kwansei Gakuin University
Japan
;
_audit_update_record             
;
2018-10-02 deposited with the CCDC.	2019-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H27 Cl'
_chemical_formula_weight         663.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.264(5)
_cell_length_b                   14.861(8)
_cell_length_c                   24.721(11)
_cell_angle_alpha                92.409(6)
_cell_angle_beta                 91.727(7)
_cell_angle_gamma                104.223(7)
_cell_volume                     3649(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9563
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42434
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.415
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16719
_reflns_number_gt                11364
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1542P)²] 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         16719
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2493
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_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
Cl01 Cl 0.58980(6) 0.13546(4) 0.96534(3) 0.04028(17) Uani 1 1 d . . . . .
Cl02 Cl 0.16066(8) -0.32001(5) 0.41127(3) 0.0554(2) Uani 1 1 d . . . . .
C003 C 0.5235(2) 0.35237(16) 0.95780(9) 0.0321(5) Uani 1 1 d . . . . .
C004 C 0.6880(2) 0.29712(15) 1.02570(9) 0.0301(5) Uani 1 1 d . . . . .
C005 C 0.9201(2) 0.53190(15) 1.05967(9) 0.0295(5) Uani 1 1 d . . . . .
C006 C 0.6686(2) 0.20250(15) 1.02219(9) 0.0311(5) Uani 1 1 d . . . . .
C007 C 0.7275(2) 0.45032(15) 1.00276(9) 0.0298(5) Uani 1 1 d . . . . .
C008 C 0.7209(2) 0.15427(16) 1.06333(10) 0.0325(5) Uani 1 1 d . . . . .
C009 C 0.6389(2) 0.36107(15) 0.99155(9) 0.0293(4) Uani 1 1 d . . . . .
C00A C 0.7218(2) 0.52899(15) 0.97252(9) 0.0317(5) Uani 1 1 d . . . . .
C00B C 0.9207(2) 0.61307(15) 1.02861(9) 0.0318(5) Uani 1 1 d . . . . .
C00C C 0.7866(2) 0.35228(15) 1.06553(9) 0.0291(4) Uani 1 1 d . . . . .
C00D C 0.6154(3) 0.51714(17) 0.93216(9) 0.0345(5) Uani 1 1 d . . . . .
C00E C 0.8188(2) 0.44943(15) 1.04646(9) 0.0291(4) Uani 1 1 d . . . . .
C00F C 0.8299(2) 0.30865(15) 1.10861(9) 0.0295(5) Uani 1 1 d . . . . .
C00G C 0.9036(2) 0.35890(15) 1.15850(9) 0.0320(5) Uani 1 1 d . . . . .
C00H C 0.4099(2) 0.27368(17) 0.95525(10) 0.0357(5) Uani 1 1 d . . . . .
H38 H 0.4106 0.2233 0.9776 0.043 Uiso 1 1 calc R U . . .
C00I C 0.8233(2) 0.61200(15) 0.98633(9) 0.0319(5) Uani 1 1 d . . . . .
C00J C 0.7932(2) 0.20861(16) 1.10865(10) 0.0316(5) Uani 1 1 d . . . . .
C00K C 1.0210(2) 0.69695(15) 1.04283(10) 0.0361(5) Uani 1 1 d . . . . .
H42 H 1.0220 0.7505 1.0230 0.043 Uiso 1 1 calc R U . . .
C00L C 0.3015(2) 0.26950(18) 0.92174(10) 0.0387(5) Uani 1 1 d . . . . .
H39 H 0.2280 0.2161 0.9204 0.046 Uiso 1 1 calc R U . . .
C00M C 0.5152(2) 0.43160(16) 0.92661(9) 0.0326(5) Uani 1 1 d . . . . .
C00N C 1.0252(3) 0.54047(16) 1.10023(10) 0.0385(5) Uani 1 1 d . . . . .
H43 H 1.0308 0.4874 1.1194 0.046 Uiso 1 1 calc R U . . .
C00O C 1.1148(3) 0.70271(18) 1.08358(11) 0.0431(6) Uani 1 1 d . . . . .
H44 H 1.1779 0.7601 1.0928 0.052 Uiso 1 1 calc R U . . .
C00P C 0.3986(3) 0.42260(18) 0.89152(10) 0.0377(5) Uani 1 1 d . . . . .
H40 H 0.3923 0.4727 0.8698 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.8549(3) 0.86072(17) 0.91902(11) 0.0411(6) Uani 1 1 d . . . . .
C00R C 0.8293(3) 0.15913(17) 1.15259(11) 0.0394(6) Uani 1 1 d . . . . .
H51 H 0.8747 0.1933 1.1839 0.047 Uiso 1 1 calc R U . . .
C00S C 1.1185(3) 0.62311(18) 1.11230(11) 0.0422(6) Uani 1 1 d . . . . .
H45 H 1.1858 0.6267 1.1401 0.051 Uiso 1 1 calc R U . . .
C00T C 0.8301(3) 0.69681(17) 0.95973(10) 0.0360(5) Uani 1 1 d . . . . .
C00U C 0.6958(3) 0.05589(16) 1.06246(12) 0.0429(6) Uani 1 1 d . . . . .
H52 H 0.6512 0.0199 1.0316 0.051 Uiso 1 1 calc R U . . .
C00V C 0.4215(3) 0.29838(18) 0.67449(10) 0.0428(6) Uani 1 1 d . . . . .
C00W C 0.2973(3) 0.34456(18) 0.88858(10) 0.0392(6) Uani 1 1 d . . . . .
H41 H 0.2226 0.3399 0.8641 0.047 Uiso 1 1 calc R U . . .
C00X C 0.8436(3) 0.77145(17) 0.94091(10) 0.0395(6) Uani 1 1 d . . . . .
C00Y C 0.1331(2) -0.05330(17) 0.40237(10) 0.0367(5) Uani 1 1 d . . . . .
C00Z C 0.1137(3) 0.09372(18) 0.46503(10) 0.0391(5) Uani 1 1 d . . . . .
C010 C 0.8364(3) 0.40398(18) 1.19433(11) 0.0408(6) Uani 1 1 d . . . . .
H46 H 0.7459 0.4051 1.1860 0.049 Uiso 1 1 calc R U . . .
C011 C 0.2388(3) -0.01841(18) 0.48812(10) 0.0380(5) Uani 1 1 d . . . . .
C012 C 0.0779(2) -0.05173(17) 0.35037(10) 0.0392(6) Uani 1 1 d . . . . .
C013 C 0.6010(3) 0.58882(17) 0.89700(10) 0.0369(5) Uani 1 1 d . . . . .
C014 C 0.5438(3) 0.70539(19) 0.82749(11) 0.0412(6) Uani 1 1 d . . . . .
C015 C 0.3578(3) -0.14000(18) 0.49917(11) 0.0407(6) Uani 1 1 d . . . . .
C016 C 1.0372(2) 0.35864(17) 1.17171(11) 0.0374(5) Uani 1 1 d . . . . .
H47 H 1.0844 0.3271 1.1481 0.045 Uiso 1 1 calc R U . . .
C017 C 0.4862(3) 0.08808(19) 0.72473(10) 0.0416(6) Uani 1 1 d . . . . .
C018 C 0.0465(3) 0.03175(18) 0.32771(10) 0.0399(6) Uani 1 1 d . . . . .
C019 C 1.1013(3) 0.40429(19) 1.21928(12) 0.0484(7) Uani 1 1 d . . . . .
H48 H 1.1926 0.4050 1.2274 0.058 Uiso 1 1 calc R U . . .
C01A C 0.0821(3) -0.21728(18) 0.33434(11) 0.0425(6) Uani 1 1 d . . . . .
C01B C 0.1574(2) 0.01407(18) 0.45008(10) 0.0376(5) Uani 1 1 d . . . . .
C01C C 0.5578(3) 0.3126(2) 0.68948(11) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.6121 0.2809 0.6695 0.058 Uiso 1 1 calc R U . . .
C01D C 0.8009(3) 0.06455(18) 1.15116(12) 0.0467(6) Uani 1 1 d . . . . .
H53 H 0.8259 0.0340 1.1813 0.056 Uiso 1 1 calc R U . . .
C01E C 0.4062(3) -0.09587(19) 0.55170(11) 0.0428(6) Uani 1 1 d . . . . .
C01F C 0.1850(3) -0.13163(18) 0.41807(10) 0.0400(6) Uani 1 1 d . . . . .
C01G C 1.0338(3) 0.4480(2) 1.25426(12) 0.0538(7) Uani 1 1 d . . . . .
H49 H 1.0780 0.4786 1.2867 0.065 Uiso 1 1 calc R U . . .
C01H C 0.1698(3) 0.14626(19) 0.51447(10) 0.0425(6) Uani 1 1 d . . . . .
C01I C 0.0544(3) -0.13472(19) 0.31538(10) 0.0415(6) Uani 1 1 d . . . . .
C01J C 0.2626(3) -0.10468(18) 0.46977(10) 0.0385(5) Uani 1 1 d . . . . .
C01K C 0.7351(3) 0.01218(18) 1.10546(12) 0.0465(6) Uani 1 1 d . . . . .
H54 H 0.7176 -0.0537 1.1043 0.056 Uiso 1 1 calc R U . . .
C01L C 0.6141(3) 0.3720(2) 0.73269(12) 0.0507(7) Uani 1 1 d . . . . .
H12 H 0.7064 0.3800 0.7429 0.061 Uiso 1 1 calc R U . . .
C01M C 0.3439(3) 0.3477(2) 0.70334(11) 0.0471(6) Uani 1 1 d . . . . .
H13 H 0.2515 0.3398 0.6934 0.057 Uiso 1 1 calc R U . . .
C01N C 0.3691(3) -0.01523(18) 0.57186(10) 0.0405(6) Uani 1 1 d . . . . .
C01O C 0.1502(3) 0.1101(2) 0.31932(12) 0.0494(7) Uani 1 1 d . . . . .
H21 H 0.2411 0.1090 0.3269 0.059 Uiso 1 1 calc R U . . .
C01P C 0.4501(3) 0.0462(2) 0.67150(11) 0.0442(6) Uani 1 1 d . . . . .
C01Q C 0.8517(3) 0.8710(2) 0.86303(13) 0.0497(7) Uani 1 1 d . . . . .
H1 H 0.8409 0.8182 0.8387 0.060 Uiso 1 1 calc R U . . .
C01R C 0.5739(3) 0.64004(19) 0.86477(11) 0.0444(6) Uani 1 1 d . . . . .
C01S C 0.0015(3) -0.1375(2) 0.26166(11) 0.0500(7) Uani 1 1 d . . . . .
H22 H -0.0164 -0.0828 0.2479 0.060 Uiso 1 1 calc R U . . .
C01T C 0.1457(3) -0.21418(18) 0.38703(11) 0.0422(6) Uani 1 1 d . . . . .
C01U C 0.4141(3) 0.01969(19) 0.62563(11) 0.0442(6) Uani 1 1 d . . . . .
C01V C 0.3924(3) 0.1243(2) 0.75287(11) 0.0480(7) Uani 1 1 d . . . . .
H14 H 0.3039 0.1162 0.7378 0.058 Uiso 1 1 calc R U . . .
C01W C 0.4985(3) -0.1343(2) 0.58298(12) 0.0497(7) Uani 1 1 d . . . . .
H23 H 0.5282 -0.1080 0.6183 0.060 Uiso 1 1 calc R U . . .
C01X C -0.0859(3) 0.0343(2) 0.31548(12) 0.0495(7) Uani 1 1 d . . . . .
H24 H -0.1570 -0.0191 0.3201 0.059 Uiso 1 1 calc R U . . .
C01Y C 0.0518(3) -0.2996(2) 0.29985(13) 0.0530(7) Uani 1 1 d . . . . .
H25 H 0.0667 -0.3557 0.3129 0.064 Uiso 1 1 calc R U . . .
C01Z C 0.2569(3) 0.11427(18) 0.55046(10) 0.0410(6) Uani 1 1 d . . . . .
C020 C 0.4021(3) 0.4080(2) 0.74655(12) 0.0522(7) Uani 1 1 d . . . . .
H15 H 0.3491 0.4413 0.7661 0.063 Uiso 1 1 calc R U . . .
C021 C 0.9001(3) 0.4477(2) 1.24250(12) 0.0533(7) Uani 1 1 d . . . . .
H50 H 0.8525 0.4772 1.2671 0.064 Uiso 1 1 calc R U . . .
C022 C 0.3606(3) 0.2326(2) 0.63152(11) 0.0471(6) Uani 1 1 d . . . . .
C023 C 0.2889(3) 0.02766(18) 0.53879(10) 0.0395(6) Uani 1 1 d . . . . .
C024 C 0.4143(3) -0.2133(2) 0.47953(12) 0.0479(6) Uani 1 1 d . . . . .
H26 H 0.3892 -0.2402 0.4440 0.057 Uiso 1 1 calc R U . . .
C025 C 0.0130(3) 0.1265(2) 0.43551(12) 0.0475(6) Uani 1 1 d . . . . .
H27 H -0.0353 0.0891 0.4058 0.057 Uiso 1 1 calc R U . . .
C026 C 0.5266(3) 0.7904(2) 0.84679(13) 0.0517(7) Uani 1 1 d . . . . .
H2 H 0.5332 0.8052 0.8847 0.062 Uiso 1 1 calc R U . . .
C027 C 0.5436(3) -0.2068(2) 0.56323(13) 0.0522(7) Uani 1 1 d . . . . .
H28 H 0.6027 -0.2317 0.5850 0.063 Uiso 1 1 calc R U . . .
C028 C 0.5309(3) 0.6829(2) 0.77162(12) 0.0507(7) Uani 1 1 d . . . . .
H3 H 0.5413 0.6245 0.7580 0.061 Uiso 1 1 calc R U . . .
C029 C 0.4282(3) 0.1720(2) 0.80268(12) 0.0543(7) Uani 1 1 d . . . . .
H16 H 0.3639 0.1958 0.8217 0.065 Uiso 1 1 calc R U . . .
C02A C 0.0528(3) 0.2653(2) 0.49298(13) 0.0550(7) Uani 1 1 d . . . . .
H29 H 0.0386 0.3255 0.4999 0.066 Uiso 1 1 calc R U . . .
C02B C 0.5366(3) 0.4203(2) 0.76157(12) 0.0527(7) Uani 1 1 d . . . . .
H17 H 0.5756 0.4615 0.7914 0.063 Uiso 1 1 calc R U . . .
C02C C 0.0012(3) -0.2986(2) 0.24776(13) 0.0595(8) Uani 1 1 d . . . . .
H30 H -0.0163 -0.3533 0.2246 0.071 Uiso 1 1 calc R U . . .
C02D C -0.0245(3) -0.2175(2) 0.22894(12) 0.0569(8) Uani 1 1 d . . . . .
H31 H -0.0603 -0.2174 0.1931 0.068 Uiso 1 1 calc R U . . .
C02E C 0.5038(3) -0.2456(2) 0.51072(13) 0.0522(7) Uani 1 1 d . . . . .
H32 H 0.5393 -0.2948 0.4967 0.063 Uiso 1 1 calc R U . . .
C02F C 0.1378(3) 0.2338(2) 0.52555(13) 0.0511(7) Uani 1 1 d . . . . .
H33 H 0.1779 0.2708 0.5568 0.061 Uiso 1 1 calc R U . . .
C02G C 0.3141(3) 0.1737(2) 0.59638(11) 0.0469(6) Uani 1 1 d . . . . .
C02H C 0.5563(4) 0.1849(3) 0.82450(12) 0.0638(9) Uani 1 1 d . . . . .
H18 H 0.5814 0.2189 0.8582 0.077 Uiso 1 1 calc R U . . .
C02I C 0.8645(3) 0.9587(2) 0.84311(16) 0.0639(9) Uani 1 1 d . . . . .
H4 H 0.8618 0.9656 0.8051 0.077 Uiso 1 1 calc R U . . .
C02J C 0.1207(4) 0.1894(2) 0.29992(14) 0.0614(8) Uani 1 1 d . . . . .
H34 H 0.1917 0.2420 0.2937 0.074 Uiso 1 1 calc R U . . .
C02K C -0.0151(3) 0.2086(2) 0.44860(13) 0.0533(7) Uani 1 1 d . . . . .
H35 H -0.0812 0.2283 0.4277 0.064 Uiso 1 1 calc R U . . .
C02L C 0.4998(3) 0.8544(2) 0.81108(16) 0.0621(9) Uani 1 1 d . . . . .
H5 H 0.4901 0.9132 0.8245 0.075 Uiso 1 1 calc R U . . .
C02M C -0.1145(4) 0.1138(2) 0.29671(13) 0.0609(8) Uani 1 1 d . . . . .
H36 H -0.2051 0.1150 0.2886 0.073 Uiso 1 1 calc R U . . .
C02N C 0.4873(3) 0.8314(3) 0.75564(16) 0.0653(9) Uani 1 1 d . . . . .
H6 H 0.4680 0.8744 0.7311 0.078 Uiso 1 1 calc R U . . .
C02O C 0.6151(3) 0.1000(2) 0.74786(13) 0.0574(8) Uani 1 1 d . . . . .
H19 H 0.6797 0.0751 0.7297 0.069 Uiso 1 1 calc R U . . .
C02P C 0.8671(4) 0.9387(2) 0.95374(15) 0.0599(8) Uani 1 1 d . . . . .
H7 H 0.8667 0.9324 0.9918 0.072 Uiso 1 1 calc R U . . .
C02Q C -0.0106(4) 0.1926(2) 0.28969(14) 0.0667(9) Uani 1 1 d . . . . .
H37 H -0.0304 0.2480 0.2779 0.080 Uiso 1 1 calc R U . . .
C02R C 0.5029(4) 0.7468(3) 0.73626(15) 0.0666(9) Uani 1 1 d . . . . .
H8 H 0.4944 0.7317 0.6984 0.080 Uiso 1 1 calc R U . . .
C02S C 0.8811(4) 1.0360(2) 0.87823(19) 0.0759(11) Uani 1 1 d . . . . .
H9 H 0.8932 1.0960 0.8644 0.091 Uiso 1 1 calc R U . . .
C02T C 0.6483(4) 0.1484(3) 0.79752(15) 0.0731(10) Uani 1 1 d . . . . .
H20 H 0.7363 0.1565 0.8132 0.088 Uiso 1 1 calc R U . . .
C02U C 0.8800(4) 1.0255(2) 0.93300(19) 0.0776(11) Uani 1 1 d . . . . .
H10 H 0.8881 1.0783 0.9571 0.093 Uiso 1 1 calc R U . . .


_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
Cl01 C006 1.744(2) . ?
Cl02 C01T 1.746(3) . ?
C003 C009 1.404(3) . ?
C003 C00H 1.432(3) . ?
C003 C00M 1.453(3) . ?
C004 C006 1.370(3) . ?
C004 C00C 1.459(3) . ?
C004 C009 1.465(3) . ?
C005 C00E 1.417(3) . ?
C005 C00N 1.429(3) . ?
C005 C00B 1.456(3) . ?
C006 C008 1.433(3) . ?
C007 C00E 1.411(3) . ?
C007 C009 1.423(3) . ?
C007 C00A 1.426(3) . ?
C008 C00U 1.420(3) . ?
C008 C00J 1.427(3) . ?
C00A C00I 1.427(3) . ?
C00A C00D 1.430(3) . ?
C00B C00I 1.421(3) . ?
C00B C00K 1.431(3) . ?
C00C C00F 1.387(3) . ?
C00C C00E 1.499(3) . ?
C00D C00M 1.424(3) . ?
C00D C013 1.435(3) . ?
C00F C00J 1.441(3) . ?
C00F C00G 1.497(3) . ?
C00G C010 1.387(4) . ?
C00G C016 1.400(3) . ?
C00H C00L 1.354(3) . ?
C00H H38 0.9500 . ?
C00I C00T 1.434(3) . ?
C00J C00R 1.427(3) . ?
C00K C00O 1.358(4) . ?
C00K H42 0.9500 . ?
C00L C00W 1.420(4) . ?
C00L H39 0.9500 . ?
C00M C00P 1.432(3) . ?
C00N C00S 1.374(3) . ?
C00N H43 0.9500 . ?
C00O C00S 1.413(4) . ?
C00O H44 0.9500 . ?
C00P C00W 1.352(4) . ?
C00P H40 0.9500 . ?
C00Q C02P 1.391(4) . ?
C00Q C01Q 1.399(4) . ?
C00Q C00X 1.433(3) . ?
C00R C01D 1.362(4) . ?
C00R H51 0.9500 . ?
C00S H45 0.9500 . ?
C00T C00X 1.199(3) . ?
C00U C01K 1.369(4) . ?
C00U H52 0.9500 . ?
C00V C01M 1.399(4) . ?
C00V C01C 1.399(4) . ?
C00V C022 1.430(4) . ?
C00W H41 0.9500 . ?
C00Y C012 1.393(4) . ?
C00Y C01F 1.456(4) . ?
C00Y C01B 1.489(3) . ?
C00Z C01B 1.405(4) . ?
C00Z C025 1.438(4) . ?
C00Z C01H 1.446(4) . ?
C010 C021 1.395(4) . ?
C010 H46 0.9500 . ?
C011 C01B 1.416(4) . ?
C011 C023 1.421(3) . ?
C011 C01J 1.421(4) . ?
C012 C01I 1.442(4) . ?
C012 C018 1.484(4) . ?
C013 C01R 1.197(4) . ?
C014 C026 1.385(4) . ?
C014 C028 1.402(4) . ?
C014 C01R 1.447(4) . ?
C015 C01J 1.414(4) . ?
C015 C024 1.428(4) . ?
C015 C01E 1.447(4) . ?
C016 C019 1.394(4) . ?
C016 H47 0.9500 . ?
C017 C02O 1.392(4) . ?
C017 C01V 1.401(4) . ?
C017 C01P 1.430(4) . ?
C018 C01X 1.393(4) . ?
C018 C01O 1.399(4) . ?
C019 C01G 1.363(4) . ?
C019 H48 0.9500 . ?
C01A C01I 1.420(4) . ?
C01A C01Y 1.425(4) . ?
C01A C01T 1.433(4) . ?
C01C C01L 1.373(4) . ?
C01C H11 0.9500 . ?
C01D C01K 1.400(4) . ?
C01D H53 0.9500 . ?
C01E C01N 1.419(4) . ?
C01E C01W 1.442(4) . ?
C01F C01T 1.384(4) . ?
C01F C01J 1.472(4) . ?
C01G C021 1.393(4) . ?
C01G H49 0.9500 . ?
C01H C01Z 1.419(4) . ?
C01H C02F 1.436(4) . ?
C01I C01S 1.414(4) . ?
C01K H54 0.9500 . ?
C01L C02B 1.390(4) . ?
C01L H12 0.9500 . ?
C01M C020 1.386(4) . ?
C01M H13 0.9500 . ?
C01N C023 1.419(4) . ?
C01N C01U 1.427(4) . ?
C01O C02J 1.388(4) . ?
C01O H21 0.9500 . ?
C01P C01U 1.202(4) . ?
C01Q C02I 1.390(4) . ?
C01Q H1 0.9500 . ?
C01S C02D 1.374(4) . ?
C01S H22 0.9500 . ?
C01V C029 1.387(4) . ?
C01V H14 0.9500 . ?
C01W C027 1.353(4) . ?
C01W H23 0.9500 . ?
C01X C02M 1.381(4) . ?
C01X H24 0.9500 . ?
C01Y C02C 1.376(5) . ?
C01Y H25 0.9500 . ?
C01Z C023 1.425(4) . ?
C01Z C02G 1.426(4) . ?
C020 C02B 1.384(4) . ?
C020 H15 0.9500 . ?
C021 H50 0.9500 . ?
C022 C02G 1.206(4) . ?
C024 C02E 1.369(4) . ?
C024 H26 0.9500 . ?
C025 C02K 1.350(4) . ?
C025 H27 0.9500 . ?
C026 C02L 1.395(4) . ?
C026 H2 0.9500 . ?
C027 C02E 1.405(4) . ?
C027 H28 0.9500 . ?
C028 C02R 1.392(4) . ?
C028 H3 0.9500 . ?
C029 C02H 1.372(5) . ?
C029 H16 0.9500 . ?
C02A C02F 1.349(4) . ?
C02A C02K 1.410(4) . ?
C02A H29 0.9500 . ?
C02B H17 0.9500 . ?
C02C C02D 1.390(5) . ?
C02C H30 0.9500 . ?
C02D H31 0.9500 . ?
C02E H32 0.9500 . ?
C02F H33 0.9500 . ?
C02H C02T 1.374(5) . ?
C02H H18 0.9500 . ?
C02I C02S 1.383(6) . ?
C02I H4 0.9500 . ?
C02J C02Q 1.376(5) . ?
C02J H34 0.9500 . ?
C02K H35 0.9500 . ?
C02L C02N 1.393(5) . ?
C02L H5 0.9500 . ?
C02M C02Q 1.397(5) . ?
C02M H36 0.9500 . ?
C02N C02R 1.375(5) . ?
C02N H6 0.9500 . ?
C02O C02T 1.386(5) . ?
C02O H19 0.9500 . ?
C02P C02U 1.386(4) . ?
C02P H7 0.9500 . ?
C02Q H37 0.9500 . ?
C02R H8 0.9500 . ?
C02S C02U 1.370(6) . ?
C02S H9 0.9500 . ?
C02T H20 0.9500 . ?
C02U H10 0.9500 . ?

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
C009 C003 C00H 124.4(2) . . ?
C009 C003 C00M 117.4(2) . . ?
C00H C003 C00M 118.0(2) . . ?
C006 C004 C00C 119.4(2) . . ?
C006 C004 C009 132.0(2) . . ?
C00C C004 C009 108.16(19) . . ?
C00E C005 C00N 124.7(2) . . ?
C00E C005 C00B 118.1(2) . . ?
C00N C005 C00B 117.2(2) . . ?
C004 C006 C008 121.6(2) . . ?
C004 C006 Cl01 121.81(18) . . ?
C008 C006 Cl01 116.45(17) . . ?
C00E C007 C009 111.5(2) . . ?
C00E C007 C00A 125.8(2) . . ?
C009 C007 C00A 122.7(2) . . ?
C00U C008 C00J 119.5(2) . . ?
C00U C008 C006 122.9(2) . . ?
C00J C008 C006 117.4(2) . . ?
C003 C009 C007 119.5(2) . . ?
C003 C009 C004 133.8(2) . . ?
C007 C009 C004 106.24(19) . . ?
C007 C00A C00I 116.0(2) . . ?
C007 C00A C00D 117.2(2) . . ?
C00I C00A C00D 126.8(2) . . ?
C00I C00B C00K 119.7(2) . . ?
C00I C00B C005 122.2(2) . . ?
C00K C00B C005 118.0(2) . . ?
C00F C00C C004 119.1(2) . . ?
C00F C00C C00E 135.3(2) . . ?
C004 C00C C00E 105.63(18) . . ?
C00M C00D C00A 119.7(2) . . ?
C00M C00D C013 117.0(2) . . ?
C00A C00D C013 123.3(2) . . ?
C007 C00E C005 117.8(2) . . ?
C007 C00E C00C 106.85(19) . . ?
C005 C00E C00C 135.2(2) . . ?
C00C C00F C00J 119.3(2) . . ?
C00C C00F C00G 124.1(2) . . ?
C00J C00F C00G 116.35(19) . . ?
C010 C00G C016 118.4(2) . . ?
C010 C00G C00F 119.3(2) . . ?
C016 C00G C00F 122.2(2) . . ?
C00L C00H C003 121.5(2) . . ?
C00L C00H H38 119.3 . . ?
C003 C00H H38 119.3 . . ?
C00B C00I C00A 120.0(2) . . ?
C00B C00I C00T 117.7(2) . . ?
C00A C00I C00T 122.3(2) . . ?
C00R C00J C008 116.9(2) . . ?
C00R C00J C00F 122.4(2) . . ?
C008 C00J C00F 120.7(2) . . ?
C00O C00K C00B 122.4(2) . . ?
C00O C00K H42 118.8 . . ?
C00B C00K H42 118.8 . . ?
C00H C00L C00W 120.3(2) . . ?
C00H C00L H39 119.8 . . ?
C00W C00L H39 119.8 . . ?
C00D C00M C00P 120.4(2) . . ?
C00D C00M C003 121.8(2) . . ?
C00P C00M C003 117.7(2) . . ?
C00S C00N C005 122.0(2) . . ?
C00S C00N H43 119.0 . . ?
C005 C00N H43 119.0 . . ?
C00K C00O C00S 119.9(2) . . ?
C00K C00O H44 120.1 . . ?
C00S C00O H44 120.1 . . ?
C00W C00P C00M 121.6(2) . . ?
C00W C00P H40 119.2 . . ?
C00M C00P H40 119.2 . . ?
C02P C00Q C01Q 119.0(3) . . ?
C02P C00Q C00X 119.8(3) . . ?
C01Q C00Q C00X 121.2(3) . . ?
C01D C00R C00J 122.2(2) . . ?
C01D C00R H51 118.9 . . ?
C00J C00R H51 118.9 . . ?
C00N C00S C00O 120.3(2) . . ?
C00N C00S H45 119.8 . . ?
C00O C00S H45 119.8 . . ?
C00X C00T C00I 174.4(3) . . ?
C01K C00U C008 121.0(2) . . ?
C01K C00U H52 119.5 . . ?
C008 C00U H52 119.5 . . ?
C01M C00V C01C 118.9(2) . . ?
C01M C00V C022 120.1(3) . . ?
C01C C00V C022 121.0(3) . . ?
C00P C00W C00L 120.7(2) . . ?
C00P C00W H41 119.7 . . ?
C00L C00W H41 119.7 . . ?
C00T C00X C00Q 177.9(3) . . ?
C012 C00Y C01F 120.5(2) . . ?
C012 C00Y C01B 133.0(2) . . ?
C01F C00Y C01B 106.5(2) . . ?
C01B C00Z C025 124.9(2) . . ?
C01B C00Z C01H 118.6(2) . . ?
C025 C00Z C01H 116.5(2) . . ?
C00G C010 C021 120.9(3) . . ?
C00G C010 H46 119.6 . . ?
C021 C010 H46 119.6 . . ?
C01B C011 C023 124.9(2) . . ?
C01B C011 C01J 111.4(2) . . ?
C023 C011 C01J 123.7(2) . . ?
C00Y C012 C01I 118.5(2) . . ?
C00Y C012 C018 123.9(2) . . ?
C01I C012 C018 117.5(2) . . ?
C01R C013 C00D 171.1(3) . . ?
C026 C014 C028 119.5(2) . . ?
C026 C014 C01R 120.2(3) . . ?
C028 C014 C01R 120.3(3) . . ?
C01J C015 C024 124.5(2) . . ?
C01J C015 C01E 117.7(2) . . ?
C024 C015 C01E 117.7(2) . . ?
C019 C016 C00G 120.5(2) . . ?
C019 C016 H47 119.7 . . ?
C00G C016 H47 119.7 . . ?
C02O C017 C01V 118.9(3) . . ?
C02O C017 C01P 121.8(3) . . ?
C01V C017 C01P 119.1(2) . . ?
C01X C018 C01O 119.0(3) . . ?
C01X C018 C012 120.9(2) . . ?
C01O C018 C012 120.0(2) . . ?
C01G C019 C016 120.4(3) . . ?
C01G C019 H48 119.8 . . ?
C016 C019 H48 119.8 . . ?
C01I C01A C01Y 119.5(3) . . ?
C01I C01A C01T 118.7(2) . . ?
C01Y C01A C01T 121.7(3) . . ?
C00Z C01B C011 117.9(2) . . ?
C00Z C01B C00Y 135.3(2) . . ?
C011 C01B C00Y 106.7(2) . . ?
C01L C01C C00V 120.8(3) . . ?
C01L C01C H11 119.6 . . ?
C00V C01C H11 119.6 . . ?
C00R C01D C01K 120.3(2) . . ?
C00R C01D H53 119.8 . . ?
C01K C01D H53 119.8 . . ?
C01N C01E C01W 120.0(2) . . ?
C01N C01E C015 122.0(2) . . ?
C01W C01E C015 118.0(3) . . ?
C01T C01F C00Y 118.5(2) . . ?
C01T C01F C01J 133.4(3) . . ?
C00Y C01F C01J 107.8(2) . . ?
C019 C01G C021 120.1(3) . . ?
C019 C01G H49 119.9 . . ?
C021 C01G H49 119.9 . . ?
C01Z C01H C02F 120.5(2) . . ?
C01Z C01H C00Z 121.5(2) . . ?
C02F C01H C00Z 117.9(3) . . ?
C01S C01I C01A 117.7(2) . . ?
C01S C01I C012 121.6(3) . . ?
C01A C01I C012 120.6(2) . . ?
C015 C01J C011 118.5(2) . . ?
C015 C01J C01F 134.7(2) . . ?
C011 C01J C01F 106.5(2) . . ?
C00U C01K C01D 120.0(2) . . ?
C00U C01K H54 120.0 . . ?
C01D C01K H54 120.0 . . ?
C01C C01L C02B 120.3(3) . . ?
C01C C01L H12 119.9 . . ?
C02B C01L H12 119.9 . . ?
C020 C01M C00V 119.8(3) . . ?
C020 C01M H13 120.1 . . ?
C00V C01M H13 120.1 . . ?
C023 C01N C01E 119.9(2) . . ?
C023 C01N C01U 122.1(2) . . ?
C01E C01N C01U 118.0(2) . . ?
C02J C01O C018 120.1(3) . . ?
C02J C01O H21 119.9 . . ?
C018 C01O H21 119.9 . . ?
C01U C01P C017 172.5(3) . . ?
C02I C01Q C00Q 119.8(3) . . ?
C02I C01Q H1 120.1 . . ?
C00Q C01Q H1 120.1 . . ?
C013 C01R C014 177.4(3) . . ?
C02D C01S C01I 121.5(3) . . ?
C02D C01S H22 119.3 . . ?
C01I C01S H22 119.3 . . ?
C01F C01T C01A 120.9(3) . . ?
C01F C01T Cl02 122.2(2) . . ?
C01A C01T Cl02 116.74(19) . . ?
C01P C01U C01N 177.8(3) . . ?
C029 C01V C017 120.4(3) . . ?
C029 C01V H14 119.8 . . ?
C017 C01V H14 119.8 . . ?
C027 C01W C01E 121.5(3) . . ?
C027 C01W H23 119.3 . . ?
C01E C01W H23 119.3 . . ?
C02M C01X C018 120.5(3) . . ?
C02M C01X H24 119.8 . . ?
C018 C01X H24 119.8 . . ?
C02C C01Y C01A 120.4(3) . . ?
C02C C01Y H25 119.8 . . ?
C01A C01Y H25 119.8 . . ?
C01H C01Z C023 120.0(2) . . ?
C01H C01Z C02G 117.4(2) . . ?
C023 C01Z C02G 122.5(3) . . ?
C02B C020 C01M 120.8(3) . . ?
C02B C020 H15 119.6 . . ?
C01M C020 H15 119.6 . . ?
C01G C021 C010 119.6(3) . . ?
C01G C021 H50 120.2 . . ?
C010 C021 H50 120.2 . . ?
C02G C022 C00V 175.9(3) . . ?
C01N C023 C011 117.1(2) . . ?
C01N C023 C01Z 126.5(2) . . ?
C011 C023 C01Z 116.3(2) . . ?
C02E C024 C015 121.5(3) . . ?
C02E C024 H26 119.3 . . ?
C015 C024 H26 119.3 . . ?
C02K C025 C00Z 122.2(3) . . ?
C02K C025 H27 118.9 . . ?
C00Z C025 H27 118.9 . . ?
C014 C026 C02L 120.6(3) . . ?
C014 C026 H2 119.7 . . ?
C02L C026 H2 119.7 . . ?
C01W C027 C02E 120.5(3) . . ?
C01W C027 H28 119.7 . . ?
C02E C027 H28 119.7 . . ?
C02R C028 C014 119.6(3) . . ?
C02R C028 H3 120.2 . . ?
C014 C028 H3 120.2 . . ?
C02H C029 C01V 120.2(3) . . ?
C02H C029 H16 119.9 . . ?
C01V C029 H16 119.9 . . ?
C02F C02A C02K 119.7(3) . . ?
C02F C02A H29 120.1 . . ?
C02K C02A H29 120.1 . . ?
C020 C02B C01L 119.5(3) . . ?
C020 C02B H17 120.3 . . ?
C01L C02B H17 120.3 . . ?
C01Y C02C C02D 120.1(3) . . ?
C01Y C02C H30 120.0 . . ?
C02D C02C H30 120.0 . . ?
C01S C02D C02C 120.7(3) . . ?
C01S C02D H31 119.6 . . ?
C02C C02D H31 119.6 . . ?
C024 C02E C027 120.6(3) . . ?
C024 C02E H32 119.7 . . ?
C027 C02E H32 119.7 . . ?
C02A C02F C01H 122.1(3) . . ?
C02A C02F H33 118.9 . . ?
C01H C02F H33 118.9 . . ?
C022 C02G C01Z 172.1(3) . . ?
C029 C02H C02T 119.8(3) . . ?
C029 C02H H18 120.1 . . ?
C02T C02H H18 120.1 . . ?
C02S C02I C01Q 120.5(3) . . ?
C02S C02I H4 119.8 . . ?
C01Q C02I H4 119.8 . . ?
C02Q C02J C01O 120.5(3) . . ?
C02Q C02J H34 119.7 . . ?
C01O C02J H34 119.7 . . ?
C025 C02K C02A 120.6(3) . . ?
C025 C02K H35 119.7 . . ?
C02A C02K H35 119.7 . . ?
C02N C02L C026 119.4(3) . . ?
C02N C02L H5 120.3 . . ?
C026 C02L H5 120.3 . . ?
C01X C02M C02Q 120.2(3) . . ?
C01X C02M H36 119.9 . . ?
C02Q C02M H36 119.9 . . ?
C02R C02N C02L 120.3(3) . . ?
C02R C02N H6 119.9 . . ?
C02L C02N H6 119.9 . . ?
C02T C02O C017 119.5(3) . . ?
C02T C02O H19 120.3 . . ?
C017 C02O H19 120.3 . . ?
C02U C02P C00Q 120.2(3) . . ?
C02U C02P H7 119.9 . . ?
C00Q C02P H7 119.9 . . ?
C02J C02Q C02M 119.6(3) . . ?
C02J C02Q H37 120.2 . . ?
C02M C02Q H37 120.2 . . ?
C02N C02R C028 120.6(3) . . ?
C02N C02R H8 119.7 . . ?
C028 C02R H8 119.7 . . ?
C02U C02S C02I 119.7(3) . . ?
C02U C02S H9 120.1 . . ?
C02I C02S H9 120.1 . . ?
C02H C02T C02O 121.3(3) . . ?
C02H C02T H20 119.4 . . ?
C02O C02T H20 119.4 . . ?
C02S C02U C02P 120.7(4) . . ?
C02S C02U H10 119.6 . . ?
C02P C02U H10 119.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00C C004 C006 C008 13.1(3) . . . . ?
C009 C004 C006 C008 -175.6(2) . . . . ?
C00C C004 C006 Cl01 -162.18(17) . . . . ?
C009 C004 C006 Cl01 9.1(4) . . . . ?
C004 C006 C008 C00U 176.2(2) . . . . ?
Cl01 C006 C008 C00U -8.3(3) . . . . ?
C004 C006 C008 C00J 0.6(3) . . . . ?
Cl01 C006 C008 C00J 176.16(17) . . . . ?
C00H C003 C009 C007 -162.1(2) . . . . ?
C00M C003 C009 C007 13.0(3) . . . . ?
C00H C003 C009 C004 9.5(4) . . . . ?
C00M C003 C009 C004 -175.4(2) . . . . ?
C00E C007 C009 C003 166.3(2) . . . . ?
C00A C007 C009 C003 -14.0(3) . . . . ?
C00E C007 C009 C004 -7.4(3) . . . . ?
C00A C007 C009 C004 172.3(2) . . . . ?
C006 C004 C009 C003 28.2(4) . . . . ?
C00C C004 C009 C003 -159.8(2) . . . . ?
C006 C004 C009 C007 -159.4(3) . . . . ?
C00C C004 C009 C007 12.6(2) . . . . ?
C00E C007 C00A C00I 3.9(3) . . . . ?
C009 C007 C00A C00I -175.9(2) . . . . ?
C00E C007 C00A C00D -175.6(2) . . . . ?
C009 C007 C00A C00D 4.6(3) . . . . ?
C00E C005 C00B C00I 0.5(3) . . . . ?
C00N C005 C00B C00I 178.3(2) . . . . ?
C00E C005 C00B C00K 178.5(2) . . . . ?
C00N C005 C00B C00K -3.6(3) . . . . ?
C006 C004 C00C C00F -18.4(3) . . . . ?
C009 C004 C00C C00F 168.5(2) . . . . ?
C006 C004 C00C C00E 160.4(2) . . . . ?
C009 C004 C00C C00E -12.7(2) . . . . ?
C007 C00A C00D C00M 4.8(3) . . . . ?
C00I C00A C00D C00M -174.6(2) . . . . ?
C007 C00A C00D C013 -177.0(2) . . . . ?
C00I C00A C00D C013 3.6(4) . . . . ?
C009 C007 C00E C005 175.3(2) . . . . ?
C00A C007 C00E C005 -4.5(3) . . . . ?
C009 C007 C00E C00C -0.5(3) . . . . ?
C00A C007 C00E C00C 179.8(2) . . . . ?
C00N C005 C00E C007 -175.6(2) . . . . ?
C00B C005 C00E C007 2.1(3) . . . . ?
C00N C005 C00E C00C -1.4(4) . . . . ?
C00B C005 C00E C00C 176.4(2) . . . . ?
C00F C00C C00E C007 -173.3(3) . . . . ?
C004 C00C C00E C007 8.2(2) . . . . ?
C00F C00C C00E C005 12.0(5) . . . . ?
C004 C00C C00E C005 -166.5(2) . . . . ?
C004 C00C C00F C00J 9.5(3) . . . . ?
C00E C00C C00F C00J -168.8(2) . . . . ?
C004 C00C C00F C00G -164.8(2) . . . . ?
C00E C00C C00F C00G 16.9(4) . . . . ?
C00C C00F C00G C010 68.7(3) . . . . ?
C00J C00F C00G C010 -105.8(3) . . . . ?
C00C C00F C00G C016 -114.2(3) . . . . ?
C00J C00F C00G C016 71.3(3) . . . . ?
C009 C003 C00H C00L -180.0(2) . . . . ?
C00M C003 C00H C00L 5.0(3) . . . . ?
C00K C00B C00I C00A -179.0(2) . . . . ?
C005 C00B C00I C00A -1.0(3) . . . . ?
C00K C00B C00I C00T -0.4(3) . . . . ?
C005 C00B C00I C00T 177.6(2) . . . . ?
C007 C00A C00I C00B -1.0(3) . . . . ?
C00D C00A C00I C00B 178.4(2) . . . . ?
C007 C00A C00I C00T -179.6(2) . . . . ?
C00D C00A C00I C00T -0.2(4) . . . . ?
C00U C008 C00J C00R -3.8(3) . . . . ?
C006 C008 C00J C00R 172.0(2) . . . . ?
C00U C008 C00J C00F 174.7(2) . . . . ?
C006 C008 C00J C00F -9.5(3) . . . . ?
C00C C00F C00J C00R -177.3(2) . . . . ?
C00G C00F C00J C00R -2.5(3) . . . . ?
C00C C00F C00J C008 4.3(3) . . . . ?
C00G C00F C00J C008 179.0(2) . . . . ?
C00I C00B C00K C00O 178.6(2) . . . . ?
C005 C00B C00K C00O 0.5(4) . . . . ?
C003 C00H C00L C00W -0.9(4) . . . . ?
C00A C00D C00M C00P 171.7(2) . . . . ?
C013 C00D C00M C00P -6.6(3) . . . . ?
C00A C00D C00M C003 -5.3(3) . . . . ?
C013 C00D C00M C003 176.4(2) . . . . ?
C009 C003 C00M C00D -3.8(3) . . . . ?
C00H C003 C00M C00D 171.6(2) . . . . ?
C009 C003 C00M C00P 179.1(2) . . . . ?
C00H C003 C00M C00P -5.5(3) . . . . ?
C00E C005 C00N C00S -178.1(2) . . . . ?
C00B C005 C00N C00S 4.1(4) . . . . ?
C00B C00K C00O C00S 2.3(4) . . . . ?
C00D C00M C00P C00W -175.0(2) . . . . ?
C003 C00M C00P C00W 2.2(3) . . . . ?
C008 C00J C00R C01D 2.2(4) . . . . ?
C00F C00J C00R C01D -176.3(3) . . . . ?
C005 C00N C00S C00O -1.5(4) . . . . ?
C00K C00O C00S C00N -1.8(4) . . . . ?
C00J C008 C00U C01K 2.8(4) . . . . ?
C006 C008 C00U C01K -172.7(3) . . . . ?
C00M C00P C00W C00L 1.9(4) . . . . ?
C00H C00L C00W C00P -2.6(4) . . . . ?
C016 C00G C010 C021 -0.2(4) . . . . ?
C00F C00G C010 C021 176.9(2) . . . . ?
C01F C00Y C012 C01I 9.4(4) . . . . ?
C01B C00Y C012 C01I -172.8(3) . . . . ?
C01F C00Y C012 C018 -168.0(2) . . . . ?
C01B C00Y C012 C018 9.8(4) . . . . ?
C010 C00G C016 C019 -1.2(4) . . . . ?
C00F C00G C016 C019 -178.3(2) . . . . ?
C00Y C012 C018 C01X -114.0(3) . . . . ?
C01I C012 C018 C01X 68.6(3) . . . . ?
C00Y C012 C018 C01O 64.8(4) . . . . ?
C01I C012 C018 C01O -112.7(3) . . . . ?
C00G C016 C019 C01G 1.6(4) . . . . ?
C025 C00Z C01B C011 -168.8(2) . . . . ?
C01H C00Z C01B C011 9.3(4) . . . . ?
C025 C00Z C01B C00Y 6.8(5) . . . . ?
C01H C00Z C01B C00Y -175.1(3) . . . . ?
C023 C011 C01B C00Z -5.3(4) . . . . ?
C01J C011 C01B C00Z 173.5(2) . . . . ?
C023 C011 C01B C00Y 177.9(2) . . . . ?
C01J C011 C01B C00Y -3.3(3) . . . . ?
C012 C00Y C01B C00Z 14.7(5) . . . . ?
C01F C00Y C01B C00Z -167.3(3) . . . . ?
C012 C00Y C01B C011 -169.4(3) . . . . ?
C01F C00Y C01B C011 8.7(3) . . . . ?
C01M C00V C01C C01L 1.8(4) . . . . ?
C022 C00V C01C C01L -176.3(3) . . . . ?
C00J C00R C01D C01K 0.5(4) . . . . ?
C01J C015 C01E C01N -5.0(4) . . . . ?
C024 C015 C01E C01N 172.1(3) . . . . ?
C01J C015 C01E C01W 177.2(2) . . . . ?
C024 C015 C01E C01W -5.8(4) . . . . ?
C012 C00Y C01F C01T -17.9(4) . . . . ?
C01B C00Y C01F C01T 163.8(2) . . . . ?
C012 C00Y C01F C01J 167.6(2) . . . . ?
C01B C00Y C01F C01J -10.8(3) . . . . ?
C016 C019 C01G C021 -0.4(4) . . . . ?
C01B C00Z C01H C01Z -6.3(4) . . . . ?
C025 C00Z C01H C01Z 171.9(2) . . . . ?
C01B C00Z C01H C02F 171.9(2) . . . . ?
C025 C00Z C01H C02F -9.8(4) . . . . ?
C01Y C01A C01I C01S -2.2(4) . . . . ?
C01T C01A C01I C01S 175.0(2) . . . . ?
C01Y C01A C01I C012 176.9(2) . . . . ?
C01T C01A C01I C012 -5.9(4) . . . . ?
C00Y C012 C01I C01S -178.5(2) . . . . ?
C018 C012 C01I C01S -0.9(4) . . . . ?
C00Y C012 C01I C01A 2.4(4) . . . . ?
C018 C012 C01I C01A -180.0(2) . . . . ?
C024 C015 C01J C011 -165.2(2) . . . . ?
C01E C015 C01J C011 11.6(4) . . . . ?
C024 C015 C01J C01F 7.1(5) . . . . ?
C01E C015 C01J C01F -176.1(3) . . . . ?
C01B C011 C01J C015 170.9(2) . . . . ?
C023 C011 C01J C015 -10.2(4) . . . . ?
C01B C011 C01J C01F -3.4(3) . . . . ?
C023 C011 C01J C01F 175.5(2) . . . . ?
C01T C01F C01J C015 22.5(5) . . . . ?
C00Y C01F C01J C015 -164.1(3) . . . . ?
C01T C01F C01J C011 -164.6(3) . . . . ?
C00Y C01F C01J C011 8.8(3) . . . . ?
C008 C00U C01K C01D 0.0(4) . . . . ?
C00R C01D C01K C00U -1.7(5) . . . . ?
C00V C01C C01L C02B -1.3(5) . . . . ?
C01C C00V C01M C020 -1.2(4) . . . . ?
C022 C00V C01M C020 177.0(3) . . . . ?
C01W C01E C01N C023 173.8(2) . . . . ?
C015 C01E C01N C023 -3.9(4) . . . . ?
C01W C01E C01N C01U -6.5(4) . . . . ?
C015 C01E C01N C01U 175.7(2) . . . . ?
C01X C018 C01O C02J 1.0(4) . . . . ?
C012 C018 C01O C02J -177.7(3) . . . . ?
C02P C00Q C01Q C02I 1.8(4) . . . . ?
C00X C00Q C01Q C02I -179.3(3) . . . . ?
C01A C01I C01S C02D 1.0(4) . . . . ?
C012 C01I C01S C02D -178.0(3) . . . . ?
C00Y C01F C01T C01A 14.3(4) . . . . ?
C01J C01F C01T C01A -172.8(3) . . . . ?
C00Y C01F C01T Cl02 -161.5(2) . . . . ?
C01J C01F C01T Cl02 11.4(4) . . . . ?
C01I C01A C01T C01F -2.8(4) . . . . ?
C01Y C01A C01T C01F 174.3(3) . . . . ?
C01I C01A C01T Cl02 173.21(19) . . . . ?
C01Y C01A C01T Cl02 -9.7(3) . . . . ?
C02O C017 C01V C029 0.6(4) . . . . ?
C01P C017 C01V C029 -174.8(3) . . . . ?
C01N C01E C01W C027 -175.0(3) . . . . ?
C015 C01E C01W C027 2.8(4) . . . . ?
C01O C018 C01X C02M -1.7(4) . . . . ?
C012 C018 C01X C02M 177.0(3) . . . . ?
C01I C01A C01Y C02C 2.6(4) . . . . ?
C01T C01A C01Y C02C -174.5(3) . . . . ?
C02F C01H C01Z C023 -179.4(2) . . . . ?
C00Z C01H C01Z C023 -1.2(4) . . . . ?
C02F C01H C01Z C02G -2.1(4) . . . . ?
C00Z C01H C01Z C02G 176.1(2) . . . . ?
C00V C01M C020 C02B 0.1(5) . . . . ?
C019 C01G C021 C010 -1.1(5) . . . . ?
C00G C010 C021 C01G 1.4(4) . . . . ?
C01E C01N C023 C011 5.8(4) . . . . ?
C01U C01N C023 C011 -173.8(2) . . . . ?
C01E C01N C023 C01Z -172.0(3) . . . . ?
C01U C01N C023 C01Z 8.4(4) . . . . ?
C01B C011 C023 C01N 179.9(2) . . . . ?
C01J C011 C023 C01N 1.2(4) . . . . ?
C01B C011 C023 C01Z -2.1(4) . . . . ?
C01J C011 C023 C01Z 179.2(2) . . . . ?
C01H C01Z C023 C01N -177.0(3) . . . . ?
C02G C01Z C023 C01N 5.9(4) . . . . ?
C01H C01Z C023 C011 5.2(4) . . . . ?
C02G C01Z C023 C011 -171.9(2) . . . . ?
C01J C015 C024 C02E -178.4(3) . . . . ?
C01E C015 C024 C02E 4.7(4) . . . . ?
C01B C00Z C025 C02K -173.0(3) . . . . ?
C01H C00Z C025 C02K 8.9(4) . . . . ?
C028 C014 C026 C02L -1.5(4) . . . . ?
C01R C014 C026 C02L 178.9(3) . . . . ?
C01E C01W C027 C02E 1.5(5) . . . . ?
C026 C014 C028 C02R 0.9(4) . . . . ?
C01R C014 C028 C02R -179.6(3) . . . . ?
C017 C01V C029 C02H 0.7(5) . . . . ?
C01M C020 C02B C01L 0.4(5) . . . . ?
C01C C01L C02B C020 0.2(5) . . . . ?
C01A C01Y C02C C02D -1.8(5) . . . . ?
C01I C01S C02D C02C -0.3(5) . . . . ?
C01Y C02C C02D C01S 0.7(5) . . . . ?
C015 C024 C02E C027 -0.4(5) . . . . ?
C01W C027 C02E C024 -2.8(5) . . . . ?
C02K C02A C02F C01H 4.6(5) . . . . ?
C01Z C01H C02F C02A -178.3(3) . . . . ?
C00Z C01H C02F C02A 3.5(4) . . . . ?
C01V C029 C02H C02T -1.6(5) . . . . ?
C00Q C01Q C02I C02S 0.4(5) . . . . ?
C018 C01O C02J C02Q 1.2(5) . . . . ?
C00Z C025 C02K C02A -1.1(5) . . . . ?
C02F C02A C02K C025 -5.9(5) . . . . ?
C014 C026 C02L C02N 1.4(5) . . . . ?
C018 C01X C02M C02Q 0.2(5) . . . . ?
C026 C02L C02N C02R -0.7(5) . . . . ?
C01V C017 C02O C02T -1.0(5) . . . . ?
C01P C017 C02O C02T 174.3(3) . . . . ?
C01Q C00Q C02P C02U -1.9(5) . . . . ?
C00X C00Q C02P C02U 179.1(3) . . . . ?
C01O C02J C02Q C02M -2.8(5) . . . . ?
C01X C02M C02Q C02J 2.1(5) . . . . ?
C02L C02N C02R C028 0.1(5) . . . . ?
C014 C028 C02R C02N -0.2(5) . . . . ?
C01Q C02I C02S C02U -2.4(6) . . . . ?
C029 C02H C02T C02O 1.3(6) . . . . ?
C017 C02O C02T C02H 0.1(6) . . . . ?
C02I C02S C02U C02P 2.3(6) . . . . ?
C00Q C02P C02U C02S -0.1(6) . . . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.098

# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.029 0.500 0.500 492 191 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
