# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_SXQ-4
_database_code_depnum_ccdc_archive 'CCDC 2003039'
loop_
_audit_author_name
_audit_author_address
'Chun-Fai Ng'
;The Chinese University of Hong Kong
China
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2021-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H94 Cl4 O12'
_chemical_formula_weight         1833.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.2261(7)
_cell_length_b                   19.8587(9)
_cell_length_c                   20.3668(10)
_cell_angle_alpha                73.2178(15)
_cell_angle_beta                 89.2654(17)
_cell_angle_gamma                88.1548(15)
_cell_volume                     5118.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            186121
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.143
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18524
_reflns_number_gt                12265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1577P)²+7.3104P] 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         18524
_refine_ls_number_parameters     1240
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1022
_refine_ls_wR_factor_ref         0.2997
_refine_ls_wR_factor_gt          0.2727
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1979(2) 1.11719(14) -0.13328(16) 0.0434(7) Uani 1 1 d . . . . .
O2 O 0.2673(2) 0.90034(15) 0.02677(15) 0.0414(7) Uani 1 1 d . . . . .
O3 O 0.2650(2) 0.59720(15) -0.03786(15) 0.0415(7) Uani 1 1 d . . . . .
O4 O 0.3179(2) 0.46527(15) 0.02590(16) 0.0440(7) Uani 1 1 d . . . . .
O5 O 0.3152(2) 1.03289(17) -0.03770(17) 0.0538(9) Uani 1 1 d . . . . .
O6 O -0.4136(3) 0.65322(19) 0.36380(17) 0.0615(10) Uani 1 1 d . . . . .
O7 O -0.5196(3) 0.76565(18) 0.28696(19) 0.0632(10) Uani 1 1 d . . . . .
O8 O -0.5300(2) 0.79203(16) 0.14882(17) 0.0500(8) Uani 1 1 d . . . . .
O9 O 0.2111(2) 0.38749(15) 0.13332(18) 0.0517(8) Uani 1 1 d . . . . .
O10 O -0.5277(2) 0.73206(18) -0.15114(18) 0.0602(9) Uani 1 1 d . . . . .
O11 O -0.5224(3) 0.7628(2) -0.2895(2) 0.0727(11) Uani 1 1 d . . . . .
O12 O -0.4181(3) 0.87150(19) -0.36546(18) 0.0638(10) Uani 1 1 d . . . . .
Cl1 Cl 0.3089(3) 0.62283(19) 0.17174(19) 0.1756(13) Uani 1 1 d D . . . .
Cl2 Cl 0.4028(3) 0.5429(2) 0.31569(16) 0.1871(14) Uani 1 1 d D . . . .
C1 C 0.4452(7) 0.5261(5) 0.2438(5) 0.1219(19) Uani 1 1 d D U . . .
C2 C 0.4062(6) 0.5647(5) 0.1788(5) 0.1181(19) Uani 1 1 d D U . . .
C3 C 0.4488(7) 0.5539(5) 0.1195(5) 0.125(2) Uani 1 1 d D U . . .
H3 H 0.425540 0.579295 0.076283 0.150 Uiso 1 1 calc R U . . .
C4 C 0.5240(8) 0.5060(5) 0.1270(6) 0.133(2) Uani 1 1 d D U . . .
H4 H 0.547490 0.493406 0.088827 0.160 Uiso 1 1 calc R U . . .
C5 C 0.5664(8) 0.4758(5) 0.1877(6) 0.135(2) Uani 1 1 d D U . . .
H5 H 0.628131 0.451833 0.188191 0.162 Uiso 1 1 calc R U . . .
C6 C 0.5279(7) 0.4772(5) 0.2464(6) 0.131(2) Uani 1 1 d D U . . .
H6 H 0.552740 0.448076 0.287769 0.158 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3354(5) 1.0692(3) -0.3723(2) 0.271(3) Uani 1 1 d D . . . .
Cl4 Cl 0.1838(5) 0.9638(3) -0.2824(4) 0.326(4) Uani 1 1 d D . . . .
C7 C 0.3013(6) 0.9706(4) -0.2535(5) 0.178(3) Uani 1 1 d DG U . . .
C8 C 0.3698(7) 1.0173(4) -0.2930(3) 0.177(3) Uani 1 1 d DG U . . .
C9 C 0.4625(6) 1.0259(3) -0.2655(4) 0.175(3) Uani 1 1 d DG U . . .
H9 H 0.508370 1.057156 -0.291922 0.210 Uiso 1 1 calc R U . . .
C10 C 0.4866(6) 0.9880(4) -0.1985(5) 0.176(3) Uani 1 1 d DG U . . .
H10 H 0.548627 0.993788 -0.180158 0.211 Uiso 1 1 calc R U . . .
C11 C 0.4181(8) 0.9413(4) -0.1591(3) 0.179(3) Uani 1 1 d DG U . . .
H11 H 0.434205 0.915937 -0.114252 0.215 Uiso 1 1 calc R U . . .
C12 C 0.3254(7) 0.9327(3) -0.1865(4) 0.181(3) Uani 1 1 d DG U . . .
H12 H 0.279525 0.901456 -0.160110 0.217 Uiso 1 1 calc R U . . .
C13 C -0.3201(6) 0.4187(4) 0.4710(3) 0.102(2) Uani 1 1 d D U . . .
C14 C -0.4224(7) 0.4026(6) 0.4712(5) 0.169(3) Uani 1 1 d D U . . .
H14A H -0.445468 0.384185 0.517652 0.203 Uiso 1 1 calc R U . . .
H14B H -0.430551 0.368034 0.447160 0.203 Uiso 1 1 calc R U . . .
H14C H -0.461335 0.444388 0.448927 0.203 Uiso 1 1 calc R U . . .
C15 C -0.3115(10) 0.4671(6) 0.5159(4) 0.166(3) Uani 1 1 d D U . . .
H15A H -0.311845 0.439865 0.563212 0.249 Uiso 1 1 calc R U . . .
H15B H -0.367778 0.500246 0.507306 0.249 Uiso 1 1 calc R U . . .
H15C H -0.249576 0.492010 0.505550 0.249 Uiso 1 1 calc R U . . .
C16 C -0.2528(7) 0.3593(5) 0.5054(4) 0.134(3) Uani 1 1 d D U . . .
H16A H -0.263193 0.320773 0.486903 0.201 Uiso 1 1 calc R U . . .
H16B H -0.267381 0.345015 0.553657 0.201 Uiso 1 1 calc R U . . .
H16C H -0.183769 0.373276 0.498147 0.201 Uiso 1 1 calc R U . . .
C17 C -0.0179(4) 0.2404(2) 0.2601(3) 0.0533(13) Uani 1 1 d . . . . .
C18 C 0.0938(5) 0.2198(3) 0.2752(4) 0.092(2) Uani 1 1 d . . . . .
H18A H 0.134051 0.243234 0.236176 0.138 Uiso 1 1 calc R U . . .
H18B H 0.103178 0.169833 0.284408 0.138 Uiso 1 1 calc R U . . .
H18C H 0.114344 0.233582 0.314376 0.138 Uiso 1 1 calc R U . . .
C19 C -0.0814(5) 0.2013(3) 0.3209(3) 0.0786(19) Uani 1 1 d . . . . .
H19A H -0.151381 0.214671 0.312040 0.118 Uiso 1 1 calc R U . . .
H19B H -0.060453 0.212913 0.361191 0.118 Uiso 1 1 calc R U . . .
H19C H -0.072426 0.151525 0.328041 0.118 Uiso 1 1 calc R U . . .
C20 C -0.0505(6) 0.2173(3) 0.1980(4) 0.094(2) Uani 1 1 d . . . . .
H20A H -0.120920 0.229090 0.189063 0.142 Uiso 1 1 calc R U . . .
H20B H -0.039583 0.167432 0.207528 0.142 Uiso 1 1 calc R U . . .
H20C H -0.011282 0.241127 0.158638 0.142 Uiso 1 1 calc R U . . .
C21 C -0.3306(5) 1.1039(3) -0.4706(3) 0.0745(18) Uani 1 1 d D U . . .
C22 C -0.4408(14) 1.119(2) -0.4731(18) 0.077(5) Uani 0.161(11) 1 d D U P A 1
H22A H -0.460605 1.141691 -0.519525 0.116 Uiso 0.161(11) 1 calc R U P A 1
H22B H -0.457935 1.148314 -0.444712 0.116 Uiso 0.161(11) 1 calc R U P A 1
H22C H -0.475484 1.075080 -0.456730 0.116 Uiso 0.161(11) 1 calc R U P A 1
C23 C -0.300(3) 1.0569(16) -0.5162(15) 0.078(5) Uani 0.161(11) 1 d D U P A 1
H23A H -0.345209 1.066287 -0.554531 0.117 Uiso 0.161(11) 1 calc R U P A 1
H23B H -0.303489 1.008355 -0.490058 0.117 Uiso 0.161(11) 1 calc R U P A 1
H23C H -0.232100 1.066769 -0.532626 0.117 Uiso 0.161(11) 1 calc R U P A 1
C24 C -0.273(3) 1.1709(16) -0.499(2) 0.079(5) Uani 0.161(11) 1 d D U P A 1
H24A H -0.276250 1.197996 -0.466756 0.119 Uiso 0.161(11) 1 calc R U P A 1
H24B H -0.302413 1.197907 -0.541586 0.119 Uiso 0.161(11) 1 calc R U P A 1
H24C H -0.203539 1.159207 -0.506303 0.119 Uiso 0.161(11) 1 calc R U P A 1
C22A C -0.3975(9) 1.1662(6) -0.4650(5) 0.117(4) Uani 0.839(11) 1 d D . P A 2
H22D H -0.430959 1.187191 -0.507901 0.176 Uiso 0.839(11) 1 calc R U P A 2
H22E H -0.356519 1.200354 -0.453901 0.176 Uiso 0.839(11) 1 calc R U P A 2
H22F H -0.447191 1.150055 -0.429562 0.176 Uiso 0.839(11) 1 calc R U P A 2
C23A C -0.3956(11) 1.0610(5) -0.5023(5) 0.135(6) Uani 0.839(11) 1 d D . P A 2
H23D H -0.425209 1.090775 -0.543745 0.202 Uiso 0.839(11) 1 calc R U P A 2
H23E H -0.448277 1.040276 -0.470719 0.202 Uiso 0.839(11) 1 calc R U P A 2
H23F H -0.354840 1.024434 -0.512624 0.202 Uiso 0.839(11) 1 calc R U P A 2
C24A C -0.2406(7) 1.1327(8) -0.5150(4) 0.129(5) Uani 0.839(11) 1 d D . P A 2
H24D H -0.263442 1.167311 -0.555959 0.194 Uiso 0.839(11) 1 calc R U P A 2
H24E H -0.204913 1.095047 -0.527045 0.194 Uiso 0.839(11) 1 calc R U P A 2
H24F H -0.196370 1.153928 -0.490266 0.194 Uiso 0.839(11) 1 calc R U P A 2
C25 C -0.0347(4) 1.2705(2) -0.2609(3) 0.0514(12) Uani 1 1 d . . . . .
C26 C 0.0764(5) 1.2896(3) -0.2765(4) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.100342 1.271881 -0.313179 0.137 Uiso 1 1 calc R U . . .
H26B H 0.116438 1.268953 -0.236267 0.137 Uiso 1 1 calc R U . . .
H26C H 0.081860 1.339788 -0.289630 0.137 Uiso 1 1 calc R U . . .
C27 C -0.0998(5) 1.3108(3) -0.3197(3) 0.0783(19) Uani 1 1 d . . . . .
H27A H -0.081542 1.297119 -0.359926 0.117 Uiso 1 1 calc R U . . .
H27B H -0.090002 1.360275 -0.328262 0.117 Uiso 1 1 calc R U . . .
H27C H -0.169538 1.300807 -0.308660 0.117 Uiso 1 1 calc R U . . .
C28 C -0.0659(6) 1.2924(3) -0.1974(4) 0.092(2) Uani 1 1 d . . . . .
H28A H -0.051264 1.341014 -0.204519 0.138 Uiso 1 1 calc R U . . .
H28B H -0.028850 1.264009 -0.158378 0.138 Uiso 1 1 calc R U . . .
H28C H -0.137034 1.285859 -0.189302 0.138 Uiso 1 1 calc R U . . .
C29 C -0.3521(8) 0.8352(6) -0.3985(4) 0.141(4) Uani 1 1 d . . . . .
H29A H -0.365700 0.785861 -0.383350 0.211 Uiso 1 1 calc R U . . .
H29B H -0.283506 0.842153 -0.387733 0.211 Uiso 1 1 calc R U . . .
H29C H -0.361821 0.852570 -0.447228 0.211 Uiso 1 1 calc R U . . .
C30 C -0.6254(6) 0.7833(5) -0.2959(5) 0.136(4) Uani 1 1 d . . . . .
H30A H -0.631666 0.833503 -0.314779 0.204 Uiso 1 1 calc R U . . .
H30B H -0.657068 0.769510 -0.251549 0.204 Uiso 1 1 calc R U . . .
H30C H -0.657656 0.761041 -0.325723 0.204 Uiso 1 1 calc R U . . .
C31 C -0.4964(6) 0.6635(4) -0.1258(5) 0.114(3) Uani 1 1 d . . . . .
H31A H -0.429964 0.650104 -0.132531 0.137 Uiso 1 1 calc R U . . .
H31B H -0.541455 0.630124 -0.101776 0.137 Uiso 1 1 calc R U . . .
C32 C -0.4968(5) 0.8613(3) 0.1238(4) 0.088(2) Uani 1 1 d . . . . .
H32A H -0.430509 0.860792 0.104190 0.132 Uiso 1 1 calc R U . . .
H32B H -0.494350 0.882092 0.160853 0.132 Uiso 1 1 calc R U . . .
H32C H -0.542790 0.888245 0.089431 0.132 Uiso 1 1 calc R U . . .
C33 C -0.6213(5) 0.7490(4) 0.2961(4) 0.097(2) Uani 1 1 d . . . . .
H33A H -0.662066 0.791438 0.287914 0.145 Uiso 1 1 calc R U . . .
H33B H -0.632151 0.720048 0.342157 0.145 Uiso 1 1 calc R U . . .
H33C H -0.639920 0.723863 0.264417 0.145 Uiso 1 1 calc R U . . .
C34 C -0.3525(7) 0.6917(5) 0.3949(4) 0.126(3) Uani 1 1 d . . . . .
H34A H -0.283365 0.675660 0.394252 0.189 Uiso 1 1 calc R U . . .
H34B H -0.374162 0.684883 0.441450 0.189 Uiso 1 1 calc R U . . .
H34C H -0.358352 0.740725 0.370190 0.189 Uiso 1 1 calc R U . . .
C35 C 0.2665(5) 0.3835(3) 0.1936(4) 0.095(2) Uani 1 1 d . . . . .
H35A H 0.298068 0.337528 0.210404 0.142 Uiso 1 1 calc R U . . .
H35B H 0.221479 0.391777 0.227965 0.142 Uiso 1 1 calc R U . . .
H35C H 0.317566 0.418330 0.183285 0.142 Uiso 1 1 calc R U . . .
C36 C 0.3018(5) 0.4151(3) -0.0098(4) 0.0771(18) Uani 1 1 d . . . . .
H36A H 0.267381 0.437413 -0.052030 0.116 Uiso 1 1 calc R U . . .
H36B H 0.261420 0.378099 0.017925 0.116 Uiso 1 1 calc R U . . .
H36C H 0.365810 0.395673 -0.019427 0.116 Uiso 1 1 calc R U . . .
C37 C 0.2170(5) 0.6159(4) -0.1028(3) 0.087(2) Uani 1 1 d . . . . .
H37A H 0.254006 0.652211 -0.134499 0.130 Uiso 1 1 calc R U . . .
H37B H 0.149134 0.632757 -0.098418 0.130 Uiso 1 1 calc R U . . .
H37C H 0.215386 0.575408 -0.119497 0.130 Uiso 1 1 calc R U . . .
C38 C 0.2238(4) 0.8721(3) 0.0930(2) 0.0608(14) Uani 1 1 d . . . . .
H38A H 0.164140 0.847180 0.089178 0.091 Uiso 1 1 calc R U . . .
H38B H 0.206094 0.909652 0.112312 0.091 Uiso 1 1 calc R U . . .
H38C H 0.271769 0.840324 0.122243 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3189(5) 1.0504(4) 0.0230(4) 0.084(2) Uani 1 1 d . . . . .
H39A H 0.385174 1.066251 0.028640 0.126 Uiso 1 1 calc R U . . .
H39B H 0.304441 1.009833 0.060630 0.126 Uiso 1 1 calc R U . . .
H39C H 0.269664 1.087235 0.022074 0.126 Uiso 1 1 calc R U . . .
C40 C 0.2527(4) 1.1241(3) -0.1960(3) 0.0658(15) Uani 1 1 d . . . . .
H40A H 0.207401 1.119271 -0.230650 0.099 Uiso 1 1 calc R U . . .
H40B H 0.305133 1.088143 -0.188602 0.099 Uiso 1 1 calc R U . . .
H40C H 0.282440 1.169538 -0.210608 0.099 Uiso 1 1 calc R U . . .
C41 C -0.1343(2) 0.75653(19) -0.00205(19) 0.0269(8) Uani 1 1 d . . . . .
C42 C -0.2033(2) 0.77306(18) -0.06514(19) 0.0257(8) Uani 1 1 d . . . . .
H42 H -0.191834 0.738709 -0.090851 0.031 Uiso 1 1 calc R U . . .
C43 C -0.1790(2) 0.84503(18) -0.10770(19) 0.0252(8) Uani 1 1 d . . . . .
C44 C -0.0930(3) 0.86814(19) -0.08229(19) 0.0265(8) Uani 1 1 d . . . . .
C45 C -0.0655(2) 0.82009(18) -0.01401(19) 0.0259(8) Uani 1 1 d . . . . .
H45 H -0.075820 0.843603 0.021854 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0396(3) 0.79003(19) -0.01180(19) 0.0259(8) Uani 1 1 d . . . . .
C47 C 0.0402(3) 0.71730(19) 0.00477(18) 0.0258(8) Uani 1 1 d . . . . .
C48 C -0.0640(3) 0.69006(18) 0.00990(18) 0.0250(8) Uani 1 1 d . . . . .
H48 H -0.074929 0.666341 -0.025342 0.030 Uiso 1 1 calc R U . . .
C49 C -0.0903(3) 0.64356(19) 0.07889(19) 0.0266(8) Uani 1 1 d . . . . .
C50 C -0.1761(2) 0.66997(18) 0.10389(19) 0.0248(8) Uani 1 1 d . . . . .
C51 C -0.2039(2) 0.74180(19) 0.06196(19) 0.0255(8) Uani 1 1 d . . . . .
H51 H -0.193884 0.776008 0.087474 0.031 Uiso 1 1 calc R U . . .
C52 C -0.3080(3) 0.74812(18) 0.0343(2) 0.0267(8) Uani 1 1 d . . . . .
C53 C -0.3082(3) 0.76927(19) -0.0367(2) 0.0285(8) Uani 1 1 d . . . . .
C54 C -0.3953(3) 0.7847(2) -0.0752(2) 0.0323(9) Uani 1 1 d . . . . .
C55 C -0.3899(3) 0.8086(2) -0.1516(2) 0.0340(9) Uani 1 1 d . . . . .
C56 C -0.3211(3) 0.8593(2) -0.1925(2) 0.0303(9) Uani 1 1 d . . . . .
C57 C -0.2295(3) 0.88399(19) -0.16600(19) 0.0277(8) Uani 1 1 d . . . . .
C58 C -0.1844(3) 0.94797(19) -0.20204(19) 0.0288(8) Uani 1 1 d . . . . .
C59 C 0.2259(3) 1.0074(2) -0.0528(2) 0.0351(9) Uani 1 1 d . . . . .
C60 C 0.1651(3) 1.0498(2) -0.1034(2) 0.0350(9) Uani 1 1 d . . . . .
C61 C 0.2024(3) 0.9381(2) -0.0234(2) 0.0321(9) Uani 1 1 d . . . . .
C62 C 0.1220(3) 0.90712(19) -0.04729(19) 0.0276(8) Uani 1 1 d . . . . .
C63 C 0.1251(3) 0.82844(19) -0.02609(19) 0.0289(8) Uani 1 1 d . . . . .
C64 C 0.2156(3) 0.7870(2) -0.0181(2) 0.0341(9) Uani 1 1 d . . . . .
H64 H 0.276893 0.809467 -0.028461 0.041 Uiso 1 1 calc R U . . .
C65 C 0.2162(3) 0.7150(2) 0.0043(2) 0.0362(10) Uani 1 1 d . . . . .
H65 H 0.278254 0.690654 0.011698 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1267(3) 0.67575(19) 0.0167(2) 0.0297(9) Uani 1 1 d . . . . .
C67 C 0.1255(3) 0.59785(19) 0.0403(2) 0.0287(8) Uani 1 1 d . . . . .
C68 C 0.0558(3) 0.5544(2) 0.08899(19) 0.0287(8) Uani 1 1 d . . . . .
C69 C -0.0400(3) 0.58078(19) 0.11297(19) 0.0274(8) Uani 1 1 d . . . . .
C70 C -0.0903(3) 0.54022(19) 0.17289(19) 0.0280(8) Uani 1 1 d . . . . .
C71 C -0.1792(3) 0.56758(19) 0.19944(19) 0.0295(8) Uani 1 1 d . . . . .
C72 C -0.2272(3) 0.63179(19) 0.16302(19) 0.0281(8) Uani 1 1 d . . . . .
C73 C -0.3194(3) 0.65892(19) 0.1900(2) 0.0308(9) Uani 1 1 d . . . . .
C74 C -0.3891(3) 0.71129(19) 0.1494(2) 0.0319(9) Uani 1 1 d . . . . .
C75 C -0.3944(3) 0.73474(19) 0.0730(2) 0.0315(9) Uani 1 1 d . . . . .
C76 C -0.4852(3) 0.7472(2) 0.0348(2) 0.0372(10) Uani 1 1 d . . . . .
H76 H -0.546567 0.737588 0.057937 0.045 Uiso 1 1 calc R U . . .
C77 C -0.4853(3) 0.7732(2) -0.0357(2) 0.0405(10) Uani 1 1 d . . . . .
H77 H -0.547032 0.783622 -0.058205 0.049 Uiso 1 1 calc R U . . .
C78 C -0.4602(3) 0.7801(2) -0.1862(2) 0.0399(10) Uani 1 1 d . . . . .
C79 C -0.4637(3) 0.7992(2) -0.2569(2) 0.0460(11) Uani 1 1 d . . . . .
C80 C -0.4054(3) 0.8534(2) -0.2954(2) 0.0449(11) Uani 1 1 d . . . . .
C81 C -0.3396(3) 0.8889(2) -0.2636(2) 0.0346(9) Uani 1 1 d . . . . .
C82 C -0.2963(3) 0.9571(2) -0.3001(2) 0.0360(9) Uani 1 1 d . . . . .
C83 C -0.3286(3) 0.9963(3) -0.3654(2) 0.0481(12) Uani 1 1 d . . . . .
H83 H -0.374749 0.976541 -0.387940 0.058 Uiso 1 1 calc R U . . .
C84 C -0.2950(4) 1.0634(3) -0.3983(2) 0.0540(13) Uani 1 1 d . . . . .
C85 C -0.2282(3) 1.0925(2) -0.3636(2) 0.0459(11) Uani 1 1 d . . . . .
H85 H -0.206000 1.137684 -0.384510 0.055 Uiso 1 1 calc R U . . .
C86 C -0.1928(3) 1.0566(2) -0.2983(2) 0.0369(10) Uani 1 1 d . . . . .
C87 C -0.1220(3) 1.0878(2) -0.2625(2) 0.0329(9) Uani 1 1 d . . . . .
C88 C -0.1084(3) 1.1605(2) -0.2805(2) 0.0413(10) Uani 1 1 d . . . . .
H88 H -0.143330 1.189480 -0.317876 0.050 Uiso 1 1 calc R U . . .
C89 C -0.0449(3) 1.1902(2) -0.2446(2) 0.0393(10) Uani 1 1 d . . . . .
C90 C 0.0115(3) 1.1462(2) -0.1917(2) 0.0352(9) Uani 1 1 d . . . . .
H90 H 0.054309 1.166177 -0.167120 0.042 Uiso 1 1 calc R U . . .
C91 C 0.0066(3) 1.07263(19) -0.1737(2) 0.0306(9) Uani 1 1 d . . . . .
C92 C -0.0677(3) 1.04365(19) -0.2061(2) 0.0294(8) Uani 1 1 d . . . . .
C93 C -0.0961(3) 0.97203(19) -0.17656(19) 0.0280(8) Uani 1 1 d . . . . .
C94 C -0.2255(3) 0.9879(2) -0.2672(2) 0.0329(9) Uani 1 1 d . . . . .
C95 C -0.0447(3) 0.92985(18) -0.11725(19) 0.0250(8) Uani 1 1 d . . . . .
C96 C 0.0506(3) 0.95315(19) -0.09376(19) 0.0278(8) Uani 1 1 d . . . . .
C97 C 0.0737(3) 1.02545(19) -0.1222(2) 0.0302(9) Uani 1 1 d . . . . .
C98 C 0.2052(3) 0.5625(2) 0.0157(2) 0.0317(9) Uani 1 1 d . . . . .
C99 C 0.2309(3) 0.4926(2) 0.0464(2) 0.0320(9) Uani 1 1 d . . . . .
C100 C 0.1739(3) 0.45469(19) 0.0997(2) 0.0350(9) Uani 1 1 d . . . . .
C101 C 0.0817(3) 0.4815(2) 0.1189(2) 0.0319(9) Uani 1 1 d . . . . .
C102 C 0.0160(3) 0.43670(19) 0.1717(2) 0.0304(9) Uani 1 1 d . . . . .
C103 C 0.0245(3) 0.3638(2) 0.1904(2) 0.0391(10) Uani 1 1 d . . . . .
H103 H 0.069739 0.342780 0.166365 0.047 Uiso 1 1 calc R U . . .
C104 C -0.0317(3) 0.3206(2) 0.2435(2) 0.0407(10) Uani 1 1 d . . . . .
C105 C -0.0983(3) 0.3532(2) 0.2784(2) 0.0441(11) Uani 1 1 d . . . . .
H105 H -0.134017 0.325654 0.315630 0.053 Uiso 1 1 calc R U . . .
C106 C -0.1134(3) 0.4258(2) 0.2597(2) 0.0351(9) Uani 1 1 d . . . . .
C107 C -0.0596(3) 0.46823(19) 0.2034(2) 0.0311(9) Uani 1 1 d . . . . .
C108 C -0.2191(3) 0.5289(2) 0.2648(2) 0.0335(9) Uani 1 1 d . . . . .
C109 C -0.1851(3) 0.4603(2) 0.2960(2) 0.0402(10) Uani 1 1 d . . . . .
C110 C -0.2189(3) 0.4254(2) 0.3625(2) 0.0496(12) Uani 1 1 d . . . . .
H110 H -0.195672 0.379642 0.383429 0.059 Uiso 1 1 calc R U . . .
C111 C -0.2850(4) 0.4572(3) 0.3971(2) 0.0539(13) Uani 1 1 d . . . . .
C112 C -0.3200(4) 0.5251(2) 0.3647(2) 0.0481(12) Uani 1 1 d . . . . .
H112 H -0.365966 0.546386 0.388008 0.058 Uiso 1 1 calc R U . . .
C113 C -0.2898(3) 0.5630(2) 0.2990(2) 0.0380(10) Uani 1 1 d . . . . .
C114 C -0.3357(3) 0.6317(2) 0.2617(2) 0.0371(10) Uani 1 1 d . . . . .
C115 C -0.4025(3) 0.6698(2) 0.2937(2) 0.0438(11) Uani 1 1 d . . . . .
C116 C -0.4613(3) 0.7255(2) 0.2545(2) 0.0414(10) Uani 1 1 d . . . . .
C117 C -0.4594(3) 0.7422(2) 0.1844(2) 0.0387(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C60 1.382(5) . ?
O1 C40 1.434(6) . ?
O2 C61 1.372(5) . ?
O2 C38 1.425(6) . ?
O3 C98 1.368(5) . ?
O3 C37 1.419(6) . ?
O4 C99 1.367(4) . ?
O4 C36 1.415(6) . ?
O5 C59 1.374(5) . ?
O5 C39 1.380(7) . ?
O6 C115 1.377(5) . ?
O6 C34 1.402(8) . ?
O7 C116 1.385(5) . ?
O7 C33 1.394(7) . ?
O8 C117 1.386(5) . ?
O8 C32 1.404(6) . ?
O9 C100 1.390(5) . ?
O9 C35 1.419(7) . ?
O10 C31 1.362(8) . ?
O10 C78 1.365(5) . ?
O11 C79 1.377(5) . ?
O11 C30 1.406(9) . ?
O12 C80 1.379(5) . ?
O12 C29 1.401(9) . ?
Cl1 C2 1.681(9) . ?
Cl2 C1 1.679(9) . ?
C1 C2 1.417(13) . ?
C1 C6 1.430(11) . ?
C2 C3 1.394(11) . ?
C3 C4 1.333(11) . ?
C4 C5 1.330(14) . ?
C5 C6 1.302(11) . ?
Cl3 C8 1.706(7) . ?
Cl4 C7 1.691(9) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.400(10) . ?
C13 C16 1.465(9) . ?
C13 C15 1.513(13) . ?
C13 C111 1.551(7) . ?
C17 C19 1.517(7) . ?
C17 C18 1.532(8) . ?
C17 C20 1.534(9) . ?
C17 C104 1.536(6) . ?
C21 C22 1.475(19) . ?
C21 C23A 1.504(10) . ?
C21 C24A 1.510(10) . ?
C21 C24 1.515(19) . ?
C21 C22A 1.528(11) . ?
C21 C84 1.532(7) . ?
C21 C23 1.538(19) . ?
C25 C27 1.498(7) . ?
C25 C28 1.527(8) . ?
C25 C26 1.536(8) . ?
C25 C89 1.542(6) . ?
C41 C42 1.535(5) . ?
C41 C45 1.541(5) . ?
C41 C51 1.548(5) . ?
C41 C48 1.552(5) . ?
C42 C43 1.485(5) . ?
C42 C53 1.493(5) . ?
C43 C57 1.382(5) . ?
C43 C44 1.399(5) . ?
C44 C95 1.397(5) . ?
C44 C45 1.484(5) . ?
C45 C46 1.490(5) . ?
C46 C63 1.366(5) . ?
C46 C47 1.385(5) . ?
C47 C66 1.370(5) . ?
C47 C48 1.488(5) . ?
C48 C49 1.486(5) . ?
C49 C50 1.387(5) . ?
C49 C69 1.392(5) . ?
C50 C72 1.402(5) . ?
C50 C51 1.473(5) . ?
C51 C52 1.483(5) . ?
C52 C75 1.368(5) . ?
C52 C53 1.385(5) . ?
C53 C54 1.377(5) . ?
C54 C77 1.416(6) . ?
C54 C55 1.493(6) . ?
C55 C78 1.401(6) . ?
C55 C56 1.445(5) . ?
C56 C81 1.419(6) . ?
C56 C57 1.486(5) . ?
C57 C58 1.417(5) . ?
C58 C93 1.434(5) . ?
C58 C94 1.439(5) . ?
C59 C60 1.375(6) . ?
C59 C61 1.377(5) . ?
C60 C97 1.414(5) . ?
C61 C62 1.405(5) . ?
C62 C96 1.446(5) . ?
C62 C63 1.495(5) . ?
C63 C64 1.414(5) . ?
C64 C65 1.370(6) . ?
C65 C66 1.418(5) . ?
C66 C67 1.482(5) . ?
C67 C98 1.412(5) . ?
C67 C68 1.453(5) . ?
C68 C101 1.432(5) . ?
C68 C69 1.485(5) . ?
C69 C70 1.424(5) . ?
C70 C107 1.432(5) . ?
C70 C71 1.442(5) . ?
C71 C72 1.412(5) . ?
C71 C108 1.434(5) . ?
C72 C73 1.480(5) . ?
C73 C114 1.419(6) . ?
C73 C74 1.442(5) . ?
C74 C117 1.396(5) . ?
C74 C75 1.491(6) . ?
C75 C76 1.416(6) . ?
C76 C77 1.378(6) . ?
C78 C79 1.379(6) . ?
C79 C80 1.386(6) . ?
C80 C81 1.409(6) . ?
C81 C82 1.475(6) . ?
C82 C83 1.396(6) . ?
C82 C94 1.411(6) . ?
C83 C84 1.391(7) . ?
C84 C85 1.378(6) . ?
C85 C86 1.395(6) . ?
C86 C94 1.406(6) . ?
C86 C87 1.453(6) . ?
C87 C88 1.399(6) . ?
C87 C92 1.415(5) . ?
C88 C89 1.373(6) . ?
C89 C90 1.384(6) . ?
C90 C91 1.403(5) . ?
C91 C92 1.416(5) . ?
C91 C97 1.471(5) . ?
C92 C93 1.435(5) . ?
C93 C95 1.422(5) . ?
C95 C96 1.487(5) . ?
C96 C97 1.426(5) . ?
C98 C99 1.382(5) . ?
C99 C100 1.363(6) . ?
C100 C101 1.411(5) . ?
C101 C102 1.475(5) . ?
C102 C103 1.388(5) . ?
C102 C107 1.409(5) . ?
C103 C104 1.394(6) . ?
C104 C105 1.383(6) . ?
C105 C106 1.389(6) . ?
C106 C107 1.412(5) . ?
C106 C109 1.466(6) . ?
C108 C109 1.389(6) . ?
C108 C113 1.427(5) . ?
C109 C110 1.405(6) . ?
C110 C111 1.365(6) . ?
C111 C112 1.387(7) . ?
C112 C113 1.394(6) . ?
C113 C114 1.473(6) . ?
C114 C115 1.415(6) . ?
C115 C116 1.384(6) . ?
C116 C117 1.369(6) . ?

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
C60 O1 C40 113.1(3) . . ?
C61 O2 C38 115.9(3) . . ?
C98 O3 C37 114.6(4) . . ?
C99 O4 C36 114.1(4) . . ?
C59 O5 C39 117.0(4) . . ?
C115 O6 C34 114.2(5) . . ?
C116 O7 C33 115.6(4) . . ?
C117 O8 C32 116.2(4) . . ?
C100 O9 C35 114.0(4) . . ?
C31 O10 C78 118.9(5) . . ?
C79 O11 C30 115.4(5) . . ?
C80 O12 C29 113.9(5) . . ?
C2 C1 C6 118.7(8) . . ?
C2 C1 Cl2 120.7(7) . . ?
C6 C1 Cl2 120.4(8) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 Cl1 119.2(8) . . ?
C1 C2 Cl1 121.3(6) . . ?
C4 C3 C2 117.7(10) . . ?
C5 C4 C3 121.7(10) . . ?
C6 C5 C4 124.9(11) . . ?
C5 C6 C1 116.2(10) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 Cl4 121.5(7) . . ?
C12 C7 Cl4 118.3(7) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 Cl3 119.6(7) . . ?
C9 C8 Cl3 120.1(7) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C14 C13 C16 114.7(8) . . ?
C14 C13 C15 106.5(8) . . ?
C16 C13 C15 102.4(8) . . ?
C14 C13 C111 110.2(6) . . ?
C16 C13 C111 112.9(5) . . ?
C15 C13 C111 109.6(6) . . ?
C19 C17 C18 109.2(5) . . ?
C19 C17 C20 107.5(5) . . ?
C18 C17 C20 109.2(5) . . ?
C19 C17 C104 112.6(4) . . ?
C18 C17 C104 109.1(4) . . ?
C20 C17 C104 109.2(4) . . ?
C23A C21 C24A 112.2(9) . . ?
C22 C21 C24 111(2) . . ?
C23A C21 C22A 105.9(8) . . ?
C24A C21 C22A 108.0(8) . . ?
C22 C21 C84 112.0(14) . . ?
C23A C21 C84 112.8(5) . . ?
C24A C21 C84 109.8(5) . . ?
C24 C21 C84 111.5(16) . . ?
C22A C21 C84 107.9(6) . . ?
C22 C21 C23 111.0(19) . . ?
C24 C21 C23 105(2) . . ?
C84 C21 C23 105.5(13) . . ?
C27 C25 C28 108.6(5) . . ?
C27 C25 C26 109.8(5) . . ?
C28 C25 C26 107.5(5) . . ?
C27 C25 C89 112.7(4) . . ?
C28 C25 C89 108.4(4) . . ?
C26 C25 C89 109.7(4) . . ?
C42 C41 C45 105.6(3) . . ?
C42 C41 C51 107.2(3) . . ?
C45 C41 C51 116.3(3) . . ?
C42 C41 C48 116.2(3) . . ?
C45 C41 C48 107.0(3) . . ?
C51 C41 C48 105.1(3) . . ?
C43 C42 C53 112.4(3) . . ?
C43 C42 C41 106.4(3) . . ?
C53 C42 C41 104.7(3) . . ?
C57 C43 C44 123.4(3) . . ?
C57 C43 C42 126.4(3) . . ?
C44 C43 C42 110.2(3) . . ?
C95 C44 C43 122.8(3) . . ?
C95 C44 C45 126.6(3) . . ?
C43 C44 C45 110.6(3) . . ?
C44 C45 C46 112.9(3) . . ?
C44 C45 C41 106.1(3) . . ?
C46 C45 C41 105.0(3) . . ?
C63 C46 C47 123.5(3) . . ?
C63 C46 C45 125.1(3) . . ?
C47 C46 C45 111.4(3) . . ?
C66 C47 C46 123.7(3) . . ?
C66 C47 C48 124.4(3) . . ?
C46 C47 C48 111.9(3) . . ?
C49 C48 C47 114.1(3) . . ?
C49 C48 C41 106.1(3) . . ?
C47 C48 C41 104.6(3) . . ?
C50 C49 C69 124.1(3) . . ?
C50 C49 C48 110.1(3) . . ?
C69 C49 C48 125.7(3) . . ?
C49 C50 C72 122.6(3) . . ?
C49 C50 C51 111.9(3) . . ?
C72 C50 C51 125.5(3) . . ?
C50 C51 C52 113.1(3) . . ?
C50 C51 C41 105.7(3) . . ?
C52 C51 C41 104.8(3) . . ?
C75 C52 C53 123.2(3) . . ?
C75 C52 C51 125.2(4) . . ?
C53 C52 C51 111.6(3) . . ?
C54 C53 C52 123.4(3) . . ?
C54 C53 C42 125.2(4) . . ?
C52 C53 C42 111.5(3) . . ?
C53 C54 C77 113.9(4) . . ?
C53 C54 C55 120.6(3) . . ?
C77 C54 C55 125.5(3) . . ?
C78 C55 C56 117.8(4) . . ?
C78 C55 C54 116.2(3) . . ?
C56 C55 C54 126.0(3) . . ?
C81 C56 C55 119.4(3) . . ?
C81 C56 C57 115.5(3) . . ?
C55 C56 C57 125.1(3) . . ?
C43 C57 C58 115.5(3) . . ?
C43 C57 C56 123.1(3) . . ?
C58 C57 C56 121.3(3) . . ?
C57 C58 C93 121.5(3) . . ?
C57 C58 C94 119.1(3) . . ?
C93 C58 C94 119.3(3) . . ?
O5 C59 C60 119.0(4) . . ?
O5 C59 C61 120.6(4) . . ?
C60 C59 C61 120.0(3) . . ?
C59 C60 O1 116.1(3) . . ?
C59 C60 C97 121.3(4) . . ?
O1 C60 C97 122.6(3) . . ?
O2 C61 C59 115.5(3) . . ?
O2 C61 C62 122.5(3) . . ?
C59 C61 C62 121.8(4) . . ?
C61 C62 C96 117.8(3) . . ?
C61 C62 C63 115.3(3) . . ?
C96 C62 C63 126.7(3) . . ?
C46 C63 C64 113.9(3) . . ?
C46 C63 C62 122.4(3) . . ?
C64 C63 C62 123.7(3) . . ?
C65 C64 C63 122.3(3) . . ?
C64 C65 C66 123.1(3) . . ?
C47 C66 C65 113.1(3) . . ?
C47 C66 C67 122.9(3) . . ?
C65 C66 C67 124.0(3) . . ?
C98 C67 C68 116.9(3) . . ?
C98 C67 C66 115.8(3) . . ?
C68 C67 C66 127.2(3) . . ?
C101 C68 C67 118.7(3) . . ?
C101 C68 C69 116.5(3) . . ?
C67 C68 C69 124.7(3) . . ?
C49 C69 C70 114.5(3) . . ?
C49 C69 C68 124.5(3) . . ?
C70 C69 C68 120.9(3) . . ?
C69 C70 C107 119.8(3) . . ?
C69 C70 C71 121.3(3) . . ?
C107 C70 C71 118.6(3) . . ?
C72 C71 C108 119.2(3) . . ?
C72 C71 C70 121.6(3) . . ?
C108 C71 C70 119.1(3) . . ?
C50 C72 C71 115.2(3) . . ?
C50 C72 C73 123.2(3) . . ?
C71 C72 C73 121.3(3) . . ?
C114 C73 C74 119.6(3) . . ?
C114 C73 C72 115.7(3) . . ?
C74 C73 C72 124.8(3) . . ?
C117 C74 C73 117.4(4) . . ?
C117 C74 C75 116.7(3) . . ?
C73 C74 C75 125.9(3) . . ?
C52 C75 C76 114.7(4) . . ?
C52 C75 C74 120.6(3) . . ?
C76 C75 C74 124.6(3) . . ?
C77 C76 C75 121.8(4) . . ?
C76 C77 C54 122.8(4) . . ?
O10 C78 C79 117.5(4) . . ?
O10 C78 C55 121.1(4) . . ?
C79 C78 C55 121.4(4) . . ?
O11 C79 C78 120.1(4) . . ?
O11 C79 C80 119.7(4) . . ?
C78 C79 C80 120.2(4) . . ?
O12 C80 C79 116.1(4) . . ?
O12 C80 C81 122.8(4) . . ?
C79 C80 C81 121.1(4) . . ?
C80 C81 C56 117.7(4) . . ?
C80 C81 C82 122.6(4) . . ?
C56 C81 C82 119.5(3) . . ?
C83 C82 C94 117.3(4) . . ?
C83 C82 C81 122.3(4) . . ?
C94 C82 C81 120.2(4) . . ?
C84 C83 C82 123.2(4) . . ?
C85 C84 C83 117.8(4) . . ?
C85 C84 C21 120.7(4) . . ?
C83 C84 C21 121.5(4) . . ?
C84 C85 C86 122.2(4) . . ?
C85 C86 C94 118.8(4) . . ?
C85 C86 C87 121.6(4) . . ?
C94 C86 C87 119.6(4) . . ?
C88 C87 C92 118.9(4) . . ?
C88 C87 C86 122.1(4) . . ?
C92 C87 C86 119.0(3) . . ?
C89 C88 C87 122.0(4) . . ?
C88 C89 C90 118.5(4) . . ?
C88 C89 C25 122.4(4) . . ?
C90 C89 C25 119.1(4) . . ?
C89 C90 C91 122.6(4) . . ?
C90 C91 C92 117.7(3) . . ?
C90 C91 C97 122.8(3) . . ?
C92 C91 C97 119.5(3) . . ?
C87 C92 C91 119.6(3) . . ?
C87 C92 C93 120.2(3) . . ?
C91 C92 C93 119.8(3) . . ?
C95 C93 C58 121.4(3) . . ?
C95 C93 C92 119.3(3) . . ?
C58 C93 C92 118.7(3) . . ?
C86 C94 C82 120.7(4) . . ?
C86 C94 C58 119.8(4) . . ?
C82 C94 C58 119.5(4) . . ?
C44 C95 C93 115.0(3) . . ?
C44 C95 C96 123.9(3) . . ?
C93 C95 C96 121.1(3) . . ?
C97 C96 C62 118.9(3) . . ?
C97 C96 C95 116.6(3) . . ?
C62 C96 C95 124.5(3) . . ?
C60 C97 C96 118.8(3) . . ?
C60 C97 C91 120.7(3) . . ?
C96 C97 C91 120.4(3) . . ?
O3 C98 C99 116.2(3) . . ?
O3 C98 C67 121.3(3) . . ?
C99 C98 C67 122.4(4) . . ?
C100 C99 O4 122.0(3) . . ?
C100 C99 C98 119.2(3) . . ?
O4 C99 C98 118.6(3) . . ?
C99 C100 O9 116.0(3) . . ?
C99 C100 C101 122.1(3) . . ?
O9 C100 C101 121.9(4) . . ?
C100 C101 C68 118.6(3) . . ?
C100 C101 C102 121.0(3) . . ?
C68 C101 C102 120.4(3) . . ?
C103 C102 C107 118.4(3) . . ?
C103 C102 C101 122.1(3) . . ?
C107 C102 C101 119.5(3) . . ?
C102 C103 C104 122.9(4) . . ?
C105 C104 C103 117.4(4) . . ?
C105 C104 C17 123.4(4) . . ?
C103 C104 C17 119.3(4) . . ?
C104 C105 C106 122.1(4) . . ?
C105 C106 C107 119.5(4) . . ?
C105 C106 C109 122.1(4) . . ?
C107 C106 C109 118.3(4) . . ?
C102 C107 C106 119.1(3) . . ?
C102 C107 C70 119.9(3) . . ?
C106 C107 C70 120.5(3) . . ?
C109 C108 C113 120.3(4) . . ?
C109 C108 C71 120.4(4) . . ?
C113 C108 C71 119.2(4) . . ?
C108 C109 C110 119.4(4) . . ?
C108 C109 C106 119.6(4) . . ?
C110 C109 C106 121.0(4) . . ?
C111 C110 C109 121.6(4) . . ?
C110 C111 C112 118.4(4) . . ?
C110 C111 C13 121.2(5) . . ?
C112 C111 C13 120.4(4) . . ?
C111 C112 C113 123.2(4) . . ?
C112 C113 C108 117.0(4) . . ?
C112 C113 C114 123.0(4) . . ?
C108 C113 C114 119.6(4) . . ?
C115 C114 C73 118.0(4) . . ?
C115 C114 C113 122.3(4) . . ?
C73 C114 C113 119.5(3) . . ?
O6 C115 C116 117.1(4) . . ?
O6 C115 C114 122.6(4) . . ?
C116 C115 C114 120.3(4) . . ?
C117 C116 C115 120.5(4) . . ?
C117 C116 O7 120.3(4) . . ?
C115 C116 O7 119.2(4) . . ?
C116 C117 O8 117.3(4) . . ?
C116 C117 C74 122.1(4) . . ?
O8 C117 C74 120.6(4) . . ?

_refine_diff_density_max         0.773
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'diffusion ethanol into the solution of compound in 1,2-dichlorobenzene'
