# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_161105d
_database_code_depnum_ccdc_archive 'CCDC 1855963'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-15 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H79 Br2 Cl3 O2'
_chemical_formula_weight         1470.71

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7129(12)
_cell_length_b                   27.748(3)
_cell_length_c                   18.5982(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2830(10)
_cell_angle_gamma                90.00
_cell_volume                     7586.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3793
_cell_measurement_theta_min      2.202
_cell_measurement_theta_max      18.35

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35915
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13354
_reflns_number_gt                4558
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13354
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.8853(2) 0.07395(9) 0.3144(2) 0.0957(6) Uani 0.914(3) 1 d P A 1
Br2 Br -0.40536(18) 0.22465(10) 0.03794(17) 0.0787(7) Uani 0.619(3) 1 d P B 1
Br1' Br 0.627(3) 0.1148(6) 0.3412(11) 0.083(5) Uani 0.086(3) 1 d P A 2
Br2' Br -0.3169(5) 0.1055(3) 0.1469(3) 0.0784(13) Uani 0.381(3) 1 d P B 2
Cl1 Cl 0.34591(19) 0.07597(11) 0.20861(19) 0.2903(15) Uani 1 1 d . C .
Cl2 Cl 0.4529(2) 0.0585(2) 0.1059(2) 0.197(2) Uani 0.700(8) 1 d P C 1
Cl3 Cl 0.4273(6) 0.15528(19) 0.1448(3) 0.262(4) Uani 0.700(8) 1 d P C 1
Cl2' Cl 0.3218(9) 0.1559(3) 0.1634(5) 0.192(6) Uani 0.300(8) 1 d P C 2
Cl3' Cl 0.4683(7) 0.1180(8) 0.0970(7) 0.247(10) Uani 0.300(8) 1 d P C 2
O1 O 0.6962(4) 0.10926(15) 0.3342(3) 0.0622(15) Uani 0.914(3) 1 d P A 1
O2 O -0.3257(4) 0.1412(4) 0.1208(4) 0.070(2) Uani 0.619(3) 1 d P B 1
O1' O 0.865(9) 0.091(3) 0.316(8) 0.07(3) Uani 0.086(3) 1 d P A 2
O2' O -0.3638(11) 0.2019(4) 0.0712(6) 0.070(3) Uani 0.381(3) 1 d P B 2
C1 C 0.7157(3) 0.19344(18) 0.3029(2) 0.0536(14) Uani 1 1 d . A .
H1 H 0.6546 0.1999 0.3100 0.064 Uiso 1 1 calc R . .
C2 C 0.7480(4) 0.1477(2) 0.3132(3) 0.0576(14) Uani 1 1 d . . .
C3 C 0.8403(4) 0.1382(2) 0.3041(3) 0.0586(16) Uani 1 1 d . A .
C4 C 0.8986(3) 0.17339(18) 0.2848(2) 0.0547(14) Uani 1 1 d . . .
H4 H 0.9591 0.1658 0.2775 0.066 Uiso 1 1 calc R A .
C5 C 0.8684(3) 0.22168(17) 0.2755(2) 0.0477(13) Uani 1 1 d . A .
C6 C 0.7746(3) 0.23197(17) 0.2813(2) 0.0486(13) Uani 1 1 d . . .
C7 C 0.7395(3) 0.27771(17) 0.2613(2) 0.0459(12) Uani 1 1 d . A .
C8 C 0.7991(3) 0.31442(16) 0.2427(2) 0.0444(13) Uani 1 1 d . . .
C9 C 0.8961(3) 0.30771(17) 0.2580(2) 0.0441(12) Uani 1 1 d . A .
C10 C 0.9303(3) 0.26123(17) 0.2675(2) 0.0450(12) Uani 1 1 d . . .
C11 C 0.7692(3) 0.35982(17) 0.2069(2) 0.0474(13) Uani 1 1 d . A .
C12 C 0.6867(3) 0.36440(16) 0.1683(2) 0.0602(14) Uani 1 1 d . . .
H12 H 0.6492 0.3375 0.1644 0.072 Uiso 1 1 calc R A .
C13 C 0.6570(3) 0.40688(19) 0.1353(3) 0.0654(16) Uani 1 1 d . A .
C14 C 0.7122(3) 0.44701(17) 0.1427(3) 0.0667(15) Uani 1 1 d . . .
H14 H 0.6918 0.4765 0.1245 0.080 Uiso 1 1 calc R A .
C15 C 0.7980(4) 0.44400(18) 0.1771(3) 0.0590(15) Uani 1 1 d . A .
C16 C 0.8287(3) 0.39962(18) 0.2071(2) 0.0504(13) Uani 1 1 d . . .
C17 C 0.9177(3) 0.39650(17) 0.2404(2) 0.0468(13) Uani 1 1 d . A .
C18 C 0.9519(3) 0.35165(17) 0.2668(2) 0.0468(13) Uani 1 1 d . . .
C19 C 1.0344(3) 0.35257(16) 0.3069(2) 0.0520(13) Uani 1 1 d . A .
H19 H 1.0554 0.3239 0.3275 0.062 Uiso 1 1 calc R . .
C20 C 1.0870(3) 0.39422(19) 0.3177(2) 0.0508(13) Uani 1 1 d . . .
C21 C 1.0559(3) 0.43606(17) 0.2860(3) 0.0599(15) Uani 1 1 d . A .
H21 H 1.0914 0.4637 0.2904 0.072 Uiso 1 1 calc R . .
C22 C 0.9734(3) 0.43848(17) 0.2478(3) 0.0576(14) Uani 1 1 d . . .
C23 C 0.9379(3) 0.48281(17) 0.2177(3) 0.0732(17) Uani 1 1 d . A .
H23 H 0.9729 0.5106 0.2220 0.088 Uiso 1 1 calc R . .
C24 C 0.8555(4) 0.48527(17) 0.1834(3) 0.0728(16) Uani 1 1 d . . .
H24 H 0.8358 0.5144 0.1636 0.087 Uiso 1 1 calc R A .
C25 C 0.6394(3) 0.28623(17) 0.2679(3) 0.0516(13) Uani 1 1 d . . .
C26 C 0.5738(4) 0.26055(16) 0.2269(3) 0.0683(16) Uani 1 1 d . A .
H26 H 0.5924 0.2381 0.1934 0.082 Uiso 1 1 calc R . .
C27 C 0.4824(4) 0.2680(2) 0.2351(3) 0.0859(19) Uani 1 1 d . . .
H27 H 0.4397 0.2510 0.2069 0.103 Uiso 1 1 calc R A .
C28 C 0.4550(4) 0.3003(2) 0.2848(4) 0.096(2) Uani 1 1 d . A .
H28 H 0.3932 0.3053 0.2905 0.115 Uiso 1 1 calc R . .
C29 C 0.5178(4) 0.32571(19) 0.3270(3) 0.0890(19) Uani 1 1 d . . .
H29 H 0.4982 0.3476 0.3610 0.107 Uiso 1 1 calc R A .
C30 C 0.6098(3) 0.31860(17) 0.3186(3) 0.0670(16) Uani 1 1 d . A .
H30 H 0.6520 0.3357 0.3471 0.080 Uiso 1 1 calc R . .
C31 C 1.0297(3) 0.24947(15) 0.2674(3) 0.0480(13) Uani 1 1 d . A .
C32 C 1.0753(3) 0.22750(15) 0.3259(3) 0.0595(14) Uani 1 1 d . . .
H32 H 1.0439 0.2203 0.3670 0.071 Uiso 1 1 calc R A .
C33 C 1.1664(4) 0.21640(17) 0.3234(3) 0.0753(17) Uani 1 1 d . A .
H33 H 1.1957 0.2015 0.3626 0.090 Uiso 1 1 calc R . .
C34 C 1.2137(4) 0.2270(2) 0.2644(4) 0.0804(18) Uani 1 1 d . . .
H34 H 1.2752 0.2194 0.2633 0.097 Uiso 1 1 calc R A .
C35 C 1.1707(4) 0.24912(17) 0.2059(3) 0.0771(17) Uani 1 1 d . A .
H35 H 1.2031 0.2563 0.1653 0.093 Uiso 1 1 calc R . .
C36 C 1.0791(4) 0.26051(15) 0.2076(3) 0.0610(15) Uani 1 1 d . . .
H36 H 1.0504 0.2757 0.1683 0.073 Uiso 1 1 calc R A .
C37 C 0.5645(4) 0.4100(3) 0.0950(5) 0.089(2) Uani 1 1 d . . .
C38 C 0.5690(12) 0.4430(7) 0.0315(10) 0.122(8) Uani 0.549(19) 1 d P A 1
H38A H 0.6095 0.4297 -0.0026 0.182 Uiso 0.549(19) 1 calc PR A 1
H38B H 0.5910 0.4740 0.0471 0.182 Uiso 0.549(19) 1 calc PR A 1
H38C H 0.5094 0.4464 0.0091 0.182 Uiso 0.549(19) 1 calc PR A 1
C39 C 0.5201(13) 0.3642(7) 0.0829(12) 0.115(10) Uani 0.549(19) 1 d P A 1
H39A H 0.4611 0.3694 0.0602 0.172 Uiso 0.549(19) 1 calc PR A 1
H39B H 0.5136 0.3481 0.1280 0.172 Uiso 0.549(19) 1 calc PR A 1
H39C H 0.5561 0.3447 0.0522 0.172 Uiso 0.549(19) 1 calc PR A 1
C40 C 0.4992(8) 0.4357(9) 0.1535(10) 0.142(8) Uani 0.549(19) 1 d P A 1
H40A H 0.4408 0.4425 0.1309 0.213 Uiso 0.549(19) 1 calc PR A 1
H40B H 0.5269 0.4652 0.1701 0.213 Uiso 0.549(19) 1 calc PR A 1
H40C H 0.4919 0.4144 0.1935 0.213 Uiso 0.549(19) 1 calc PR A 1
C38' C 0.4922(13) 0.3820(10) 0.1331(13) 0.119(11) Uani 0.451(19) 1 d P A 2
H38D H 0.4349 0.3854 0.1070 0.178 Uiso 0.451(19) 1 calc PR A 2
H38E H 0.4870 0.3944 0.1809 0.178 Uiso 0.451(19) 1 calc PR A 2
H38F H 0.5088 0.3486 0.1354 0.178 Uiso 0.451(19) 1 calc PR A 2
C39' C 0.5263(14) 0.4583(7) 0.0840(15) 0.116(10) Uani 0.451(19) 1 d P A 2
H39D H 0.4691 0.4560 0.0575 0.175 Uiso 0.451(19) 1 calc PR A 2
H39E H 0.5676 0.4775 0.0574 0.175 Uiso 0.451(19) 1 calc PR A 2
H39F H 0.5172 0.4731 0.1298 0.175 Uiso 0.451(19) 1 calc PR A 2
C40' C 0.5745(12) 0.3773(8) 0.0203(14) 0.123(9) Uani 0.451(19) 1 d P A 2
H40D H 0.5150 0.3696 0.0003 0.184 Uiso 0.451(19) 1 calc PR A 2
H40E H 0.6068 0.3481 0.0317 0.184 Uiso 0.451(19) 1 calc PR A 2
H40F H 0.6072 0.3955 -0.0142 0.184 Uiso 0.451(19) 1 calc PR A 2
C41 C 1.1739(3) 0.39365(19) 0.3660(3) 0.0632(15) Uani 1 1 d . A .
C42 C 1.2177(3) 0.34416(19) 0.3688(3) 0.112(2) Uani 1 1 d . . .
H42A H 1.2330 0.3346 0.3212 0.168 Uiso 1 1 calc R A .
H42B H 1.1759 0.3213 0.3877 0.168 Uiso 1 1 calc R . .
H42C H 1.2718 0.3452 0.3993 0.168 Uiso 1 1 calc R . .
C43 C 1.1462(3) 0.40578(19) 0.4424(3) 0.111(2) Uani 1 1 d . . .
H43A H 1.1989 0.4047 0.4746 0.167 Uiso 1 1 calc R A .
H43B H 1.1022 0.3827 0.4575 0.167 Uiso 1 1 calc R . .
H43C H 1.1203 0.4375 0.4430 0.167 Uiso 1 1 calc R . .
C44 C 1.2426(3) 0.43067(19) 0.3430(3) 0.119(2) Uani 1 1 d . . .
H44A H 1.2652 0.4217 0.2971 0.179 Uiso 1 1 calc R A .
H44B H 1.2922 0.4321 0.3780 0.179 Uiso 1 1 calc R . .
H44C H 1.2139 0.4617 0.3391 0.179 Uiso 1 1 calc R . .
C45 C 0.6016(13) 0.1161(5) 0.3412(8) 0.099(10) Uani 0.914(3) 1 d P A 1
H45A H 0.5918 0.1391 0.3788 0.149 Uiso 0.914(3) 1 calc PR A 1
H45B H 0.5738 0.0860 0.3530 0.149 Uiso 0.914(3) 1 calc PR A 1
H45C H 0.5751 0.1280 0.2967 0.149 Uiso 0.914(3) 1 calc PR A 1
C45' C 0.951(5) 0.086(2) 0.287(4) 0.09(2) Uani 0.086(3) 1 d P A 2
H45D H 0.9472 0.0932 0.2366 0.136 Uiso 0.086(3) 1 calc PR A 2
H45E H 0.9714 0.0533 0.2938 0.136 Uiso 0.086(3) 1 calc PR A 2
H45F H 0.9934 0.1074 0.3110 0.136 Uiso 0.086(3) 1 calc PR A 2
C46 C -0.1593(5) 0.1480(2) 0.1015(3) 0.0816(18) Uani 1 1 d . B .
H46 H -0.1414 0.1196 0.1245 0.098 Uiso 1 1 calc R . .
C47 C -0.2464(5) 0.1600(3) 0.0981(4) 0.087(2) Uani 1 1 d . . .
C48 C -0.2745(5) 0.2037(3) 0.0620(4) 0.089(2) Uani 1 1 d . B .
C49 C -0.2129(4) 0.2343(2) 0.0358(3) 0.0784(18) Uani 1 1 d . . .
H49 H -0.2323 0.2631 0.0145 0.094 Uiso 1 1 calc R B .
C50 C -0.1175(4) 0.2229(3) 0.0403(3) 0.0732(17) Uani 1 1 d . B .
C51 C -0.0918(4) 0.1781(3) 0.0700(3) 0.0754(18) Uani 1 1 d . . .
C52 C 0.0002(4) 0.1621(2) 0.0635(3) 0.0745(17) Uani 1 1 d . B .
C53 C 0.0628(4) 0.1923(2) 0.0317(3) 0.0652(15) Uani 1 1 d . . .
C54 C 0.0407(4) 0.2418(2) 0.0200(2) 0.0592(14) Uani 1 1 d . B .
C55 C -0.0506(4) 0.2559(2) 0.0175(3) 0.0648(15) Uani 1 1 d . . .
C56 C 0.1510(4) 0.1742(2) 0.0054(3) 0.0635(15) Uani 1 1 d . B .
C57 C 0.1666(4) 0.1266(2) -0.0127(3) 0.0730(16) Uani 1 1 d . . .
H57 H 0.1213 0.1042 -0.0039 0.088 Uiso 1 1 calc R B .
C58 C 0.2467(4) 0.1098(2) -0.0435(3) 0.0723(17) Uani 1 1 d . B .
C59 C 0.3139(3) 0.1434(3) -0.0532(3) 0.0754(17) Uani 1 1 d . . .
H59 H 0.3692 0.1330 -0.0702 0.090 Uiso 1 1 calc R B .
C60 C 0.3027(4) 0.1919(2) -0.0388(3) 0.0660(16) Uani 1 1 d . B .
C61 C 0.2185(4) 0.2083(2) -0.0114(3) 0.0580(15) Uani 1 1 d . . .
C62 C 0.2033(4) 0.2587(2) -0.0028(2) 0.0561(14) Uani 1 1 d . B .
C63 C 0.1170(3) 0.2767(2) 0.0138(2) 0.0582(14) Uani 1 1 d . . .
C64 C 0.1088(3) 0.3249(2) 0.0311(2) 0.0658(15) Uani 1 1 d . B .
H64 H 0.0527 0.3360 0.0455 0.079 Uiso 1 1 calc R . .
C65 C 0.1802(4) 0.3579(2) 0.0283(3) 0.0655(15) Uani 1 1 d . . .
C66 C 0.2627(4) 0.3404(2) 0.0049(3) 0.0692(16) Uani 1 1 d . B .
H66 H 0.3104 0.3618 -0.0009 0.083 Uiso 1 1 calc R . .
C67 C 0.2757(4) 0.2920(2) -0.0098(3) 0.0634(15) Uani 1 1 d . . .
C68 C 0.3612(3) 0.2735(2) -0.0337(3) 0.0687(16) Uani 1 1 d . B .
H68 H 0.4095 0.2946 -0.0390 0.082 Uiso 1 1 calc R . .
C69 C 0.3726(3) 0.2269(2) -0.0483(3) 0.0688(16) Uani 1 1 d . . .
H69 H 0.4281 0.2168 -0.0652 0.083 Uiso 1 1 calc R B .
C70 C 0.0260(5) 0.1149(3) 0.0965(5) 0.089(2) Uani 1 1 d . . .
C71 C -0.0097(4) 0.0715(4) 0.0710(4) 0.113(2) Uani 1 1 d . B .
H71 H -0.0481 0.0711 0.0301 0.135 Uiso 1 1 calc R . .
C72 C 0.0119(6) 0.0286(4) 0.1063(6) 0.131(3) Uani 1 1 d . . .
H72 H -0.0124 -0.0003 0.0892 0.157 Uiso 1 1 calc R B .
C73 C 0.0674(7) 0.0289(4) 0.1648(6) 0.129(3) Uani 1 1 d . B .
H73 H 0.0826 -0.0002 0.1869 0.155 Uiso 1 1 calc R . .
C74 C 0.1031(5) 0.0709(5) 0.1936(4) 0.131(3) Uani 1 1 d . . .
H74 H 0.1397 0.0708 0.2355 0.158 Uiso 1 1 calc R B .
C75 C 0.0813(5) 0.1146(3) 0.1563(5) 0.100(2) Uani 1 1 d . B .
H75 H 0.1057 0.1435 0.1734 0.120 Uiso 1 1 calc R . .
C76 C -0.0841(3) 0.3027(2) -0.0126(4) 0.0697(17) Uani 1 1 d . B .
C77 C -0.0773(3) 0.3112(2) -0.0853(4) 0.0750(17) Uani 1 1 d . . .
H77 H -0.0488 0.2887 -0.1139 0.090 Uiso 1 1 calc R B .
C78 C -0.1128(4) 0.3530(3) -0.1159(3) 0.095(2) Uani 1 1 d . B .
H78 H -0.1091 0.3583 -0.1651 0.114 Uiso 1 1 calc R . .
C79 C -0.1532(4) 0.3865(3) -0.0736(5) 0.105(2) Uani 1 1 d . . .
H79 H -0.1764 0.4147 -0.0940 0.126 Uiso 1 1 calc R B .
C80 C -0.1597(4) 0.3787(3) -0.0016(5) 0.109(2) Uani 1 1 d . B .
H80 H -0.1873 0.4017 0.0267 0.131 Uiso 1 1 calc R . .
C81 C -0.1257(4) 0.3370(3) 0.0294(3) 0.092(2) Uani 1 1 d . . .
H81 H -0.1306 0.3319 0.0785 0.110 Uiso 1 1 calc R B .
C82 C 0.2539(4) 0.0570(2) -0.0678(4) 0.0887(19) Uani 1 1 d . . .
C83 C 0.3504(4) 0.04357(18) -0.0858(3) 0.131(2) Uani 1 1 d . B .
H83A H 0.3515 0.0110 -0.1032 0.196 Uiso 1 1 calc R . .
H83B H 0.3894 0.0462 -0.0433 0.196 Uiso 1 1 calc R . .
H83C H 0.3714 0.0650 -0.1221 0.196 Uiso 1 1 calc R . .
C84 C 0.2205(3) 0.02248(18) -0.0094(3) 0.1056(19) Uani 1 1 d . B .
H84A H 0.1606 0.0318 0.0037 0.158 Uiso 1 1 calc R . .
H84B H 0.2612 0.0240 0.0322 0.158 Uiso 1 1 calc R . .
H84C H 0.2189 -0.0099 -0.0278 0.158 Uiso 1 1 calc R . .
C85 C 0.1921(4) 0.05080(18) -0.1361(3) 0.117(2) Uani 1 1 d . B .
H85A H 0.1938 0.0179 -0.1518 0.175 Uiso 1 1 calc R . .
H85B H 0.2132 0.0714 -0.1735 0.175 Uiso 1 1 calc R . .
H85C H 0.1308 0.0593 -0.1257 0.175 Uiso 1 1 calc R . .
C86 C 0.1702(4) 0.4098(2) 0.0531(3) 0.0797(17) Uani 1 1 d . B .
C87 C 0.0747(4) 0.42859(19) 0.0457(3) 0.149(3) Uani 1 1 d . . .
H87A H 0.0485 0.4197 -0.0005 0.224 Uiso 1 1 calc R B .
H87B H 0.0753 0.4631 0.0501 0.224 Uiso 1 1 calc R . .
H87C H 0.0391 0.4150 0.0828 0.224 Uiso 1 1 calc R . .
C88 C 0.2322(4) 0.44505(18) 0.0141(3) 0.121(2) Uani 1 1 d . . .
H88A H 0.2941 0.4342 0.0190 0.181 Uiso 1 1 calc R B .
H88B H 0.2273 0.4765 0.0351 0.181 Uiso 1 1 calc R . .
H88C H 0.2138 0.4465 -0.0359 0.181 Uiso 1 1 calc R . .
C89 C 0.1984(4) 0.4110(2) 0.1337(3) 0.148(3) Uani 1 1 d . . .
H89A H 0.1602 0.3896 0.1595 0.222 Uiso 1 1 calc R B .
H89B H 0.1921 0.4432 0.1516 0.222 Uiso 1 1 calc R . .
H89C H 0.2606 0.4009 0.1401 0.222 Uiso 1 1 calc R . .
C90 C -0.300(2) 0.0944(11) 0.1434(15) 0.078(17) Uani 0.619(3) 1 d P B 1
H90A H -0.2742 0.0775 0.1041 0.118 Uiso 0.619(3) 1 calc PR B 1
H90B H -0.3527 0.0774 0.1587 0.118 Uiso 0.619(3) 1 calc PR B 1
H90C H -0.2560 0.0966 0.1827 0.118 Uiso 0.619(3) 1 calc PR B 1
C90' C -0.392(2) 0.2469(9) 0.045(2) 0.079(13) Uani 0.381(3) 1 d P B 2
H90D H -0.3675 0.2718 0.0758 0.118 Uiso 0.381(3) 1 calc PR B 2
H90E H -0.4569 0.2485 0.0430 0.118 Uiso 0.381(3) 1 calc PR B 2
H90F H -0.3699 0.2513 -0.0028 0.118 Uiso 0.381(3) 1 calc PR B 2
C91 C 0.3741(7) 0.1049(4) 0.1285(4) 0.159(3) Uani 1 1 d . . .
H91 H 0.3226 0.1081 0.0937 0.190 Uiso 1 1 calc R C 1


_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
Br1 C3 1.909(6) . ?
Br2 C48 2.043(9) . ?
Br1' C2 2.09(3) . ?
Br2' C47 2.066(10) . ?
Cl1 C91 1.756(7) . ?
Cl2 C91 1.794(11) . ?
Cl3 C91 1.625(9) . ?
Cl2' C91 1.749(12) . ?
Cl3' C91 1.569(12) . ?
O1 C2 1.376(6) . ?
O1 C45 1.42(2) . ?
O2 C47 1.360(8) . ?
O2 C90 1.41(4) . ?
O1' C3 1.37(8) . ?
O1' C45' 1.40(16) . ?
O2' C48 1.332(13) . ?
O2' C90' 1.40(4) . ?
C1 C2 1.365(5) . ?
C1 C6 1.444(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.401(6) . ?
C3 C4 1.356(6) . ?
C4 C5 1.420(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.418(5) . ?
C5 C10 1.438(5) . ?
C6 C7 1.414(5) . ?
C7 C8 1.396(5) . ?
C7 C25 1.502(5) . ?
C8 C9 1.456(5) . ?
C8 C11 1.484(5) . ?
C9 C10 1.393(5) . ?
C9 C18 1.476(5) . ?
C10 C31 1.499(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.409(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C37 1.530(6) . ?
C14 C15 1.395(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.419(5) . ?
C15 C24 1.426(5) . ?
C16 C17 1.428(5) . ?
C17 C18 1.423(5) . ?
C17 C22 1.427(5) . ?
C18 C19 1.399(5) . ?
C19 C20 1.401(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(5) . ?
C20 C41 1.533(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.441(5) . ?
C23 C24 1.348(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.385(5) . ?
C25 C26 1.401(5) . ?
C26 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.360(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.386(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.378(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C39 1.440(19) . ?
C37 C39' 1.465(19) . ?
C37 C38 1.499(17) . ?
C37 C38' 1.51(2) . ?
C37 C40 1.642(18) . ?
C37 C40' 1.67(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C41 C44 1.515(6) . ?
C41 C42 1.517(6) . ?
C41 C43 1.530(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9600 . ?
C46 C47 1.323(7) . ?
C46 C51 1.441(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.438(7) . ?
C48 C49 1.347(7) . ?
C49 C50 1.438(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.405(6) . ?
C50 C55 1.421(6) . ?
C51 C52 1.434(6) . ?
C52 C53 1.392(6) . ?
C52 C70 1.491(7) . ?
C53 C54 1.428(6) . ?
C53 C56 1.492(6) . ?
C54 C55 1.398(6) . ?
C54 C63 1.490(6) . ?
C55 C76 1.490(6) . ?
C56 C57 1.386(6) . ?
C56 C61 1.415(6) . ?
C57 C58 1.410(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.375(6) . ?
C58 C82 1.538(7) . ?
C59 C60 1.385(6) . ?
C59 H59 0.9300 . ?
C60 C69 1.431(6) . ?
C60 C61 1.432(6) . ?
C61 C62 1.425(6) . ?
C62 C63 1.411(5) . ?
C62 C67 1.422(6) . ?
C63 C64 1.382(5) . ?
C64 C65 1.396(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(6) . ?
C65 C86 1.520(6) . ?
C66 C67 1.384(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.445(6) . ?
C68 C69 1.333(5) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C75 1.351(7) . ?
C70 C71 1.389(7) . ?
C71 C72 1.390(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.335(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.376(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.427(8) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C77 1.380(6) . ?
C76 C81 1.389(6) . ?
C77 C78 1.385(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.369(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.362(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.379(7) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C83 1.518(6) . ?
C82 C84 1.543(6) . ?
C82 C85 1.543(6) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C87 1.500(6) . ?
C86 C88 1.538(6) . ?
C86 C89 1.539(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90' H90D 0.9600 . ?
C90' H90E 0.9600 . ?
C90' H90F 0.9600 . ?
C91 H91 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C45 118.6(7) . . ?
C47 O2 C90 102.9(14) . . ?
C3 O1' C45' 106(10) . . ?
C48 O2' C90' 101.5(16) . . ?
C2 C1 C6 121.2(5) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 O1 124.5(5) . . ?
C1 C2 C3 119.5(6) . . ?
O1 C2 C3 116.0(6) . . ?
C1 C2 Br1' 98.4(8) . . ?
O1 C2 Br1' 26.2(7) . . ?
C3 C2 Br1' 142.2(9) . . ?
C4 C3 O1' 124(6) . . ?
C4 C3 C2 121.5(6) . . ?
O1' C3 C2 115(6) . . ?
C4 C3 Br1 118.6(5) . . ?
O1' C3 Br1 6(7) . . ?
C2 C3 Br1 119.8(5) . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 C10 118.5(4) . . ?
C4 C5 C10 122.4(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C1 121.5(5) . . ?
C5 C6 C1 118.0(4) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 C25 122.2(4) . . ?
C6 C7 C25 117.9(4) . . ?
C7 C8 C9 118.5(4) . . ?
C7 C8 C11 123.6(4) . . ?
C9 C8 C11 117.8(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 C18 123.6(4) . . ?
C8 C9 C18 117.0(4) . . ?
C9 C10 C5 119.5(4) . . ?
C9 C10 C31 123.3(4) . . ?
C5 C10 C31 117.2(4) . . ?
C12 C11 C16 117.4(4) . . ?
C12 C11 C8 123.1(4) . . ?
C16 C11 C8 119.4(4) . . ?
C11 C12 C13 123.9(4) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 117.8(5) . . ?
C14 C13 C37 120.8(5) . . ?
C12 C13 C37 121.4(5) . . ?
C13 C14 C15 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 C24 120.9(5) . . ?
C16 C15 C24 119.1(5) . . ?
C11 C16 C15 119.4(5) . . ?
C11 C16 C17 120.9(5) . . ?
C15 C16 C17 119.7(5) . . ?
C18 C17 C22 119.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C22 C17 C16 120.3(5) . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C9 122.8(4) . . ?
C17 C18 C9 119.8(4) . . ?
C18 C19 C20 123.7(4) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C21 C20 C19 117.6(4) . . ?
C21 C20 C41 121.1(5) . . ?
C19 C20 C41 121.3(5) . . ?
C20 C21 C22 122.2(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 119.9(5) . . ?
C21 C22 C23 122.5(5) . . ?
C17 C22 C23 117.5(5) . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C15 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C15 C24 H24 119.4 . . ?
C30 C25 C26 118.1(5) . . ?
C30 C25 C7 119.6(5) . . ?
C26 C25 C7 122.2(5) . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.2(4) . . ?
C36 C31 C10 119.7(5) . . ?
C32 C31 C10 122.1(5) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.6(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C39 C37 C39' 128.0(11) . . ?
C39 C37 C38 116.7(12) . . ?
C39' C37 C38 50.1(9) . . ?
C39 C37 C38' 45.6(8) . . ?
C39' C37 C38' 105.2(14) . . ?
C38 C37 C38' 137.3(11) . . ?
C39 C37 C13 114.6(8) . . ?
C39' C37 C13 116.6(9) . . ?
C38 C37 C13 110.7(8) . . ?
C38' C37 C13 111.7(9) . . ?
C39 C37 C40 102.4(12) . . ?
C39' C37 C40 57.6(10) . . ?
C38 C37 C40 107.5(10) . . ?
C38' C37 C40 58.2(10) . . ?
C13 C37 C40 103.4(7) . . ?
C39 C37 C40' 56.4(9) . . ?
C39' C37 C40' 115.2(13) . . ?
C38 C37 C40' 70.6(10) . . ?
C38' C37 C40' 101.4(12) . . ?
C13 C37 C40' 105.8(7) . . ?
C40 C37 C40' 149.3(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C44 C41 C42 109.7(5) . . ?
C44 C41 C43 108.6(4) . . ?
C42 C41 C43 107.2(5) . . ?
C44 C41 C20 112.1(4) . . ?
C42 C41 C20 111.8(4) . . ?
C43 C41 C20 107.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1' C45' H45D 109.5 . . ?
O1' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
O1' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47 C46 C51 121.1(6) . . ?
C47 C46 H46 119.5 . . ?
C51 C46 H46 119.5 . . ?
C46 C47 O2 136.8(8) . . ?
C46 C47 C48 119.7(7) . . ?
O2 C47 C48 103.6(8) . . ?
C46 C47 Br2' 107.2(7) . . ?
O2 C47 Br2' 29.6(4) . . ?
C48 C47 Br2' 133.1(7) . . ?
O2' C48 C49 138.7(9) . . ?
O2' C48 C47 100.1(9) . . ?
C49 C48 C47 121.0(8) . . ?
O2' C48 Br2 27.6(6) . . ?
C49 C48 Br2 112.5(7) . . ?
C47 C48 Br2 126.3(6) . . ?
C48 C49 C50 120.6(6) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C55 120.5(6) . . ?
C51 C50 C49 117.7(6) . . ?
C55 C50 C49 121.8(7) . . ?
C50 C51 C52 118.7(6) . . ?
C50 C51 C46 119.6(6) . . ?
C52 C51 C46 121.6(7) . . ?
C53 C52 C51 119.5(6) . . ?
C53 C52 C70 122.8(6) . . ?
C51 C52 C70 117.5(6) . . ?
C52 C53 C54 119.5(5) . . ?
C52 C53 C56 122.5(6) . . ?
C54 C53 C56 117.9(5) . . ?
C55 C54 C53 119.1(5) . . ?
C55 C54 C63 122.7(5) . . ?
C53 C54 C63 118.1(5) . . ?
C54 C55 C50 119.1(6) . . ?
C54 C55 C76 124.0(5) . . ?
C50 C55 C76 116.8(6) . . ?
C57 C56 C61 117.4(5) . . ?
C57 C56 C53 123.6(5) . . ?
C61 C56 C53 118.4(6) . . ?
C56 C57 C58 124.3(5) . . ?
C56 C57 H57 117.9 . . ?
C58 C57 H57 117.9 . . ?
C59 C58 C57 116.5(6) . . ?
C59 C58 C82 123.3(6) . . ?
C57 C58 C82 120.2(6) . . ?
C58 C59 C60 122.8(5) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C69 123.0(6) . . ?
C59 C60 C61 119.3(5) . . ?
C69 C60 C61 117.7(6) . . ?
C56 C61 C62 121.1(5) . . ?
C56 C61 C60 119.4(6) . . ?
C62 C61 C60 119.6(5) . . ?
C63 C62 C67 118.3(5) . . ?
C63 C62 C61 121.3(5) . . ?
C67 C62 C61 120.4(5) . . ?
C64 C63 C62 118.8(5) . . ?
C64 C63 C54 122.6(5) . . ?
C62 C63 C54 118.2(5) . . ?
C63 C64 C65 123.6(5) . . ?
C63 C64 H64 118.2 . . ?
C65 C64 H64 118.2 . . ?
C66 C65 C64 116.7(5) . . ?
C66 C65 C86 121.4(5) . . ?
C64 C65 C86 121.8(6) . . ?
C67 C66 C65 122.0(5) . . ?
C67 C66 H66 119.0 . . ?
C65 C66 H66 119.0 . . ?
C66 C67 C62 120.2(5) . . ?
C66 C67 C68 122.4(6) . . ?
C62 C67 C68 117.5(6) . . ?
C69 C68 C67 121.8(5) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C60 122.4(5) . . ?
C68 C69 H69 118.8 . . ?
C60 C69 H69 118.8 . . ?
C75 C70 C71 118.9(8) . . ?
C75 C70 C52 118.6(9) . . ?
C71 C70 C52 122.4(9) . . ?
C70 C71 C72 120.3(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 120.1(10) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 122.2(11) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 H73 118.9 . . ?
C73 C74 C75 117.1(9) . . ?
C73 C74 H74 121.5 . . ?
C75 C74 H74 121.5 . . ?
C70 C75 C74 121.4(8) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C81 119.0(6) . . ?
C77 C76 C55 118.8(6) . . ?
C81 C76 C55 122.2(7) . . ?
C76 C77 C78 120.4(6) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C79 C78 C77 119.8(7) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C80 C79 C78 120.5(8) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 120.4(7) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C80 C81 C76 120.1(7) . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C83 C82 C58 112.0(5) . . ?
C83 C82 C84 109.3(5) . . ?
C58 C82 C84 110.9(5) . . ?
C83 C82 C85 108.5(5) . . ?
C58 C82 C85 107.6(5) . . ?
C84 C82 C85 108.5(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C65 113.8(5) . . ?
C87 C86 C88 107.8(5) . . ?
C65 C86 C88 113.2(5) . . ?
C87 C86 C89 107.3(5) . . ?
C65 C86 C89 106.9(5) . . ?
C88 C86 C89 107.6(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O2' C90' H90D 109.5 . . ?
O2' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
O2' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
Cl3' C91 Cl3 56.3(7) . . ?
Cl3' C91 Cl2' 111.1(10) . . ?
Cl3 C91 Cl2' 56.6(6) . . ?
Cl3' C91 Cl1 131.6(8) . . ?
Cl3 C91 Cl1 111.2(5) . . ?
Cl2' C91 Cl1 86.2(6) . . ?
Cl3' C91 Cl2 59.3(8) . . ?
Cl3 C91 Cl2 110.5(7) . . ?
Cl2' C91 Cl2 165.1(7) . . ?
Cl1 C91 Cl2 92.8(5) . . ?
Cl3' C91 H91 113.8 . . ?
Cl3 C91 H91 113.5 . . ?
Cl2' C91 H91 80.3 . . ?
Cl1 C91 H91 113.5 . . ?
Cl2 C91 H91 113.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 179.7(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C6 C1 C2 Br1' -179.4(7) . . . . ?
C45 O1 C2 C1 4.3(10) . . . . ?
C45 O1 C2 C3 -177.3(8) . . . . ?
C45 O1 C2 Br1' 2.2(19) . . . . ?
C45' O1' C3 C4 -15(12) . . . . ?
C45' O1' C3 C2 165(6) . . . . ?
C45' O1' C3 Br1 10(52) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
O1 C2 C3 C4 -178.8(5) . . . . ?
Br1' C2 C3 C4 -179.2(10) . . . . ?
C1 C2 C3 O1' 180(7) . . . . ?
O1 C2 C3 O1' 1(7) . . . . ?
Br1' C2 C3 O1' 1(7) . . . . ?
C1 C2 C3 Br1 -177.4(4) . . . . ?
O1 C2 C3 Br1 4.1(6) . . . . ?
Br1' C2 C3 Br1 3.8(13) . . . . ?
O1' C3 C4 C5 -178(7) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
Br1 C3 C4 C5 179.2(4) . . . . ?
C3 C4 C5 C6 -4.9(7) . . . . ?
C3 C4 C5 C10 168.9(4) . . . . ?
C4 C5 C6 C7 -170.0(4) . . . . ?
C10 C5 C6 C7 16.0(6) . . . . ?
C4 C5 C6 C1 5.6(6) . . . . ?
C10 C5 C6 C1 -168.4(4) . . . . ?
C2 C1 C6 C7 171.6(4) . . . . ?
C2 C1 C6 C5 -4.0(6) . . . . ?
C5 C6 C7 C8 -6.4(6) . . . . ?
C1 C6 C7 C8 178.2(4) . . . . ?
C5 C6 C7 C25 179.3(4) . . . . ?
C1 C6 C7 C25 3.9(6) . . . . ?
C6 C7 C8 C9 -12.1(6) . . . . ?
C25 C7 C8 C9 161.9(4) . . . . ?
C6 C7 C8 C11 166.8(4) . . . . ?
C25 C7 C8 C11 -19.2(7) . . . . ?
C7 C8 C9 C10 21.3(6) . . . . ?
C11 C8 C9 C10 -157.7(4) . . . . ?
C7 C8 C9 C18 -155.2(4) . . . . ?
C11 C8 C9 C18 25.8(5) . . . . ?
C8 C9 C10 C5 -11.6(6) . . . . ?
C18 C9 C10 C5 164.7(4) . . . . ?
C8 C9 C10 C31 166.2(4) . . . . ?
C18 C9 C10 C31 -17.6(7) . . . . ?
C6 C5 C10 C9 -6.8(6) . . . . ?
C4 C5 C10 C9 179.5(4) . . . . ?
C6 C5 C10 C31 175.4(4) . . . . ?
C4 C5 C10 C31 1.6(6) . . . . ?
C7 C8 C11 C12 -21.1(7) . . . . ?
C9 C8 C11 C12 157.8(4) . . . . ?
C7 C8 C11 C16 163.3(4) . . . . ?
C9 C8 C11 C16 -17.8(6) . . . . ?
C16 C11 C12 C13 -5.4(7) . . . . ?
C8 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C11 C12 C13 C37 -178.7(6) . . . . ?
C12 C13 C14 C15 5.1(8) . . . . ?
C37 C13 C14 C15 -177.6(6) . . . . ?
C13 C14 C15 C16 -2.0(7) . . . . ?
C13 C14 C15 C24 178.8(5) . . . . ?
C12 C11 C16 C15 8.3(7) . . . . ?
C8 C11 C16 C15 -175.8(4) . . . . ?
C12 C11 C16 C17 -174.8(4) . . . . ?
C8 C11 C16 C17 1.1(6) . . . . ?
C14 C15 C16 C11 -4.9(7) . . . . ?
C24 C15 C16 C11 174.3(4) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C24 C15 C16 C17 -2.6(7) . . . . ?
C11 C16 C17 C18 7.1(6) . . . . ?
C15 C16 C17 C18 -176.1(4) . . . . ?
C11 C16 C17 C22 -172.6(4) . . . . ?
C15 C16 C17 C22 4.2(6) . . . . ?
C22 C17 C18 C19 7.9(6) . . . . ?
C16 C17 C18 C19 -171.8(4) . . . . ?
C22 C17 C18 C9 -178.6(4) . . . . ?
C16 C17 C18 C9 1.7(6) . . . . ?
C10 C9 C18 C19 -21.3(7) . . . . ?
C8 C9 C18 C19 155.0(4) . . . . ?
C10 C9 C18 C17 165.5(4) . . . . ?
C8 C9 C18 C17 -18.2(6) . . . . ?
C17 C18 C19 C20 -4.7(6) . . . . ?
C9 C18 C19 C20 -178.0(4) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C18 C19 C20 C41 176.2(4) . . . . ?
C19 C20 C21 C22 3.4(7) . . . . ?
C41 C20 C21 C22 -173.8(4) . . . . ?
C20 C21 C22 C17 0.0(7) . . . . ?
C20 C21 C22 C23 176.5(4) . . . . ?
C18 C17 C22 C21 -5.8(7) . . . . ?
C16 C17 C22 C21 173.9(4) . . . . ?
C18 C17 C22 C23 177.5(4) . . . . ?
C16 C17 C22 C23 -2.8(6) . . . . ?
C21 C22 C23 C24 -176.8(5) . . . . ?
C17 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C15 1.8(8) . . . . ?
C14 C15 C24 C23 178.9(5) . . . . ?
C16 C15 C24 C23 -0.4(8) . . . . ?
C8 C7 C25 C30 -61.7(6) . . . . ?
C6 C7 C25 C30 112.5(5) . . . . ?
C8 C7 C25 C26 121.8(5) . . . . ?
C6 C7 C25 C26 -64.0(6) . . . . ?
C30 C25 C26 C27 1.6(7) . . . . ?
C7 C25 C26 C27 178.2(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C27 C28 C29 0.1(9) . . . . ?
C27 C28 C29 C30 0.4(9) . . . . ?
C28 C29 C30 C25 0.2(8) . . . . ?
C26 C25 C30 C29 -1.2(7) . . . . ?
C7 C25 C30 C29 -177.8(4) . . . . ?
C9 C10 C31 C36 -58.4(6) . . . . ?
C5 C10 C31 C36 119.4(5) . . . . ?
C9 C10 C31 C32 121.6(5) . . . . ?
C5 C10 C31 C32 -60.6(6) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
C10 C31 C32 C33 178.8(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C32 C31 C36 C35 1.2(7) . . . . ?
C10 C31 C36 C35 -178.8(4) . . . . ?
C34 C35 C36 C31 -0.7(7) . . . . ?
C14 C13 C37 C39 171.8(13) . . . . ?
C12 C13 C37 C39 -11.0(16) . . . . ?
C14 C13 C37 C39' -17.5(19) . . . . ?
C12 C13 C37 C39' 159.7(16) . . . . ?
C14 C13 C37 C38 37.2(14) . . . . ?
C12 C13 C37 C38 -145.5(11) . . . . ?
C14 C13 C37 C38' -138.5(13) . . . . ?
C12 C13 C37 C38' 38.8(16) . . . . ?
C14 C13 C37 C40 -77.7(12) . . . . ?
C12 C13 C37 C40 99.5(11) . . . . ?
C14 C13 C37 C40' 112.0(12) . . . . ?
C12 C13 C37 C40' -70.8(12) . . . . ?
C21 C20 C41 C44 -31.7(7) . . . . ?
C19 C20 C41 C44 151.3(5) . . . . ?
C21 C20 C41 C42 -155.4(5) . . . . ?
C19 C20 C41 C42 27.6(7) . . . . ?
C21 C20 C41 C43 87.4(5) . . . . ?
C19 C20 C41 C43 -89.6(5) . . . . ?
C51 C46 C47 O2 -180.0(7) . . . . ?
C51 C46 C47 C48 0.5(8) . . . . ?
C51 C46 C47 Br2' 178.1(4) . . . . ?
C90 O2 C47 C46 -10.6(16) . . . . ?
C90 O2 C47 C48 169.0(13) . . . . ?
C90 O2 C47 Br2' -6.9(14) . . . . ?
C90' O2' C48 C49 -1(2) . . . . ?
C90' O2' C48 C47 172.8(16) . . . . ?
C90' O2' C48 Br2 -23.6(15) . . . . ?
C46 C47 C48 O2' -179.8(6) . . . . ?
O2 C47 C48 O2' 0.5(7) . . . . ?
Br2' C47 C48 O2' 3.3(9) . . . . ?
C46 C47 C48 C49 -4.6(9) . . . . ?
O2 C47 C48 C49 175.7(5) . . . . ?
Br2' C47 C48 C49 178.4(4) . . . . ?
C46 C47 C48 Br2 170.9(4) . . . . ?
O2 C47 C48 Br2 -8.8(7) . . . . ?
Br2' C47 C48 Br2 -6.1(9) . . . . ?
O2' C48 C49 C50 175.7(9) . . . . ?
C47 C48 C49 C50 2.9(8) . . . . ?
Br2 C48 C49 C50 -173.1(4) . . . . ?
C48 C49 C50 C51 2.7(7) . . . . ?
C48 C49 C50 C55 -175.7(5) . . . . ?
C55 C50 C51 C52 -12.6(8) . . . . ?
C49 C50 C51 C52 168.9(4) . . . . ?
C55 C50 C51 C46 171.7(4) . . . . ?
C49 C50 C51 C46 -6.7(8) . . . . ?
C47 C46 C51 C50 5.2(8) . . . . ?
C47 C46 C51 C52 -170.3(5) . . . . ?
C50 C51 C52 C53 3.5(8) . . . . ?
C46 C51 C52 C53 179.1(5) . . . . ?
C50 C51 C52 C70 179.0(6) . . . . ?
C46 C51 C52 C70 -5.4(8) . . . . ?
C51 C52 C53 C54 13.2(7) . . . . ?
C70 C52 C53 C54 -162.1(6) . . . . ?
C51 C52 C53 C56 -163.3(5) . . . . ?
C70 C52 C53 C56 21.4(9) . . . . ?
C52 C53 C54 C55 -21.1(7) . . . . ?
C56 C53 C54 C55 155.5(4) . . . . ?
C52 C53 C54 C63 156.5(4) . . . . ?
C56 C53 C54 C63 -26.9(7) . . . . ?
C53 C54 C55 C50 12.0(7) . . . . ?
C63 C54 C55 C50 -165.5(4) . . . . ?
C53 C54 C55 C76 -163.5(5) . . . . ?
C63 C54 C55 C76 19.0(7) . . . . ?
C51 C50 C55 C54 4.8(7) . . . . ?
C49 C50 C55 C54 -176.9(4) . . . . ?
C51 C50 C55 C76 -179.4(5) . . . . ?
C49 C50 C55 C76 -1.0(7) . . . . ?
C52 C53 C56 C57 22.5(8) . . . . ?
C54 C53 C56 C57 -154.1(5) . . . . ?
C52 C53 C56 C61 -166.4(5) . . . . ?
C54 C53 C56 C61 17.1(7) . . . . ?
C61 C56 C57 C58 3.0(8) . . . . ?
C53 C56 C57 C58 174.2(5) . . . . ?
C56 C57 C58 C59 2.5(8) . . . . ?
C56 C57 C58 C82 -174.5(5) . . . . ?
C57 C58 C59 C60 -4.5(8) . . . . ?
C82 C58 C59 C60 172.3(5) . . . . ?
C58 C59 C60 C69 179.5(5) . . . . ?
C58 C59 C60 C61 1.1(8) . . . . ?
C57 C56 C61 C62 172.3(4) . . . . ?
C53 C56 C61 C62 0.6(7) . . . . ?
C57 C56 C61 C60 -6.5(7) . . . . ?
C53 C56 C61 C60 -178.2(4) . . . . ?
C59 C60 C61 C56 4.7(7) . . . . ?
C69 C60 C61 C56 -173.8(4) . . . . ?
C59 C60 C61 C62 -174.1(5) . . . . ?
C69 C60 C61 C62 7.3(7) . . . . ?
C56 C61 C62 C63 -8.2(7) . . . . ?
C60 C61 C62 C63 170.6(4) . . . . ?
C56 C61 C62 C67 170.9(4) . . . . ?
C60 C61 C62 C67 -10.3(7) . . . . ?
C67 C62 C63 C64 -7.8(7) . . . . ?
C61 C62 C63 C64 171.3(4) . . . . ?
C67 C62 C63 C54 179.1(4) . . . . ?
C61 C62 C63 C54 -1.8(7) . . . . ?
C55 C54 C63 C64 24.2(7) . . . . ?
C53 C54 C63 C64 -153.3(5) . . . . ?
C55 C54 C63 C62 -163.0(4) . . . . ?
C53 C54 C63 C62 19.5(6) . . . . ?
C62 C63 C64 C65 4.8(7) . . . . ?
C54 C63 C64 C65 177.5(4) . . . . ?
C63 C64 C65 C66 1.5(7) . . . . ?
C63 C64 C65 C86 -175.4(5) . . . . ?
C64 C65 C66 C67 -4.6(7) . . . . ?
C86 C65 C66 C67 172.4(5) . . . . ?
C65 C66 C67 C62 1.4(8) . . . . ?
C65 C66 C67 C68 -179.6(4) . . . . ?
C63 C62 C67 C66 4.9(7) . . . . ?
C61 C62 C67 C66 -174.2(5) . . . . ?
C63 C62 C67 C68 -174.1(4) . . . . ?
C61 C62 C67 C68 6.8(7) . . . . ?
C66 C67 C68 C69 -179.4(5) . . . . ?
C62 C67 C68 C69 -0.4(7) . . . . ?
C67 C68 C69 C60 -2.5(8) . . . . ?
C59 C60 C69 C68 -179.5(5) . . . . ?
C61 C60 C69 C68 -1.0(8) . . . . ?
C53 C52 C70 C75 66.5(8) . . . . ?
C51 C52 C70 C75 -108.8(7) . . . . ?
C53 C52 C70 C71 -117.9(6) . . . . ?
C51 C52 C70 C71 66.7(8) . . . . ?
C75 C70 C71 C72 -0.4(9) . . . . ?
C52 C70 C71 C72 -175.9(6) . . . . ?
C70 C71 C72 C73 -0.3(11) . . . . ?
C71 C72 C73 C74 1.9(13) . . . . ?
C72 C73 C74 C75 -2.6(12) . . . . ?
C71 C70 C75 C74 -0.4(9) . . . . ?
C52 C70 C75 C74 175.3(5) . . . . ?
C73 C74 C75 C70 1.9(10) . . . . ?
C54 C55 C76 C77 66.0(7) . . . . ?
C50 C55 C76 C77 -109.6(6) . . . . ?
C54 C55 C76 C81 -117.1(6) . . . . ?
C50 C55 C76 C81 67.3(7) . . . . ?
C81 C76 C77 C78 -1.0(8) . . . . ?
C55 C76 C77 C78 176.1(5) . . . . ?
C76 C77 C78 C79 1.3(9) . . . . ?
C77 C78 C79 C80 -0.7(10) . . . . ?
C78 C79 C80 C81 0.0(10) . . . . ?
C79 C80 C81 C76 0.3(10) . . . . ?
C77 C76 C81 C80 0.2(8) . . . . ?
C55 C76 C81 C80 -176.7(5) . . . . ?
C59 C58 C82 C83 14.3(8) . . . . ?
C57 C58 C82 C83 -168.9(5) . . . . ?
C59 C58 C82 C84 136.7(5) . . . . ?
C57 C58 C82 C84 -46.6(7) . . . . ?
C59 C58 C82 C85 -104.8(6) . . . . ?
C57 C58 C82 C85 71.9(6) . . . . ?
C66 C65 C86 C87 154.9(5) . . . . ?
C64 C65 C86 C87 -28.3(8) . . . . ?
C66 C65 C86 C88 31.4(7) . . . . ?
C64 C65 C86 C88 -151.8(5) . . . . ?
C66 C65 C86 C89 -86.9(6) . . . . ?
C64 C65 C86 C89 89.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_180711e
_database_code_depnum_ccdc_archive 'CCDC 1855964'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;??The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-15 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H47 Cl3 O2'
_chemical_formula_weight         846.28

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8148(13)
_cell_length_b                   15.4447(14)
_cell_length_c                   23.368(2)
_cell_angle_alpha                75.758(2)
_cell_angle_beta                 88.856(3)
_cell_angle_gamma                66.3290(10)
_cell_volume                     4727.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3140
_cell_measurement_theta_min      2.517
_cell_measurement_theta_max      21.152

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24063
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             16432
_reflns_number_gt                5996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0746P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16432
_refine_ls_number_parameters     1350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3050(3) 0.3752(2) -0.21604(17) 0.1634(17) Uani 0.816(8) 1 d P A 1
Cl2 Cl 0.1594(6) 0.3615(5) -0.1440(5) 0.209(3) Uani 0.816(8) 1 d P A 1
Cl3 Cl 0.2689(3) 0.4712(3) -0.1245(2) 0.193(2) Uani 0.816(8) 1 d P A 1
Cl4 Cl 0.2507(8) 0.3096(8) 0.0439(4) 0.339(6) Uani 0.701(13) 1 d P B 1
Cl5 Cl 0.0993(9) 0.2795(7) 0.0157(6) 0.300(5) Uani 0.701(13) 1 d P B 1
Cl6 Cl 0.0572(14) 0.3991(9) 0.0919(5) 0.358(8) Uani 0.701(13) 1 d P B 1
Cl1' Cl 0.2863(15) 0.3683(15) -0.0563(12) 0.238(12) Uani 0.184(8) 1 d P A 2
Cl2' Cl 0.3183(17) 0.427(2) -0.1748(13) 0.250(14) Uani 0.184(8) 1 d P A 2
Cl3' Cl 0.136(3) 0.424(2) -0.148(2) 0.239(14) Uani 0.184(8) 1 d P A 2
Cl4' Cl 0.1599(19) 0.3937(14) 0.0802(15) 0.267(13) Uani 0.299(13) 1 d P B 2
Cl5' Cl -0.001(3) 0.405(3) 0.0114(16) 0.43(2) Uani 0.299(13) 1 d P B 2
Cl6' Cl 0.072(2) 0.244(3) 0.0999(15) 0.396(16) Uani 0.299(13) 1 d P B 2
O1 O 0.5275(3) 0.2566(3) 0.91979(15) 0.0842(11) Uani 1 1 d . . .
O2 O 0.1026(4) 0.0039(4) 1.0057(3) 0.176(2) Uani 1 1 d . . .
O3 O 0.4755(3) 0.2573(2) 0.07483(14) 0.0855(12) Uani 1 1 d . . .
O4 O 0.1221(11) 0.8660(12) -0.1271(8) 0.124(5) Uani 0.58(3) 1 d P C 1
O4' O 0.1344(14) 0.822(2) -0.1541(11) 0.123(8) Uani 0.42(3) 1 d P C 2
C1 C 0.6665(3) 0.2256(3) 0.8587(2) 0.0597(13) Uani 1 1 d . . .
H1 H 0.6859 0.2685 0.8715 0.072 Uiso 1 1 calc R . .
C2 C 0.5865(4) 0.2100(3) 0.8810(2) 0.0584(13) Uani 1 1 d . . .
C3 C 0.5562(3) 0.1431(3) 0.8638(2) 0.0536(12) Uani 1 1 d . . .
C4 C 0.6079(3) 0.0951(3) 0.82364(19) 0.0548(12) Uani 1 1 d . . .
H4 H 0.5873 0.0522 0.8118 0.066 Uiso 1 1 calc R . .
C5 C 0.6926(3) 0.1081(3) 0.79901(18) 0.0477(11) Uani 1 1 d . . .
C6 C 0.7518(3) 0.0499(3) 0.76130(18) 0.0478(11) Uani 1 1 d . . .
C7 C 0.8305(3) 0.0711(3) 0.73544(18) 0.0462(11) Uani 1 1 d . . .
C8 C 0.8430(3) 0.1562(3) 0.74149(18) 0.0451(11) Uani 1 1 d . . .
C9 C 0.7967(3) 0.2013(3) 0.78681(19) 0.0479(11) Uani 1 1 d . . .
C10 C 0.7208(3) 0.1773(3) 0.81603(18) 0.0479(11) Uani 1 1 d . . .
C11 C 0.9039(3) 0.0056(3) 0.70403(18) 0.0476(11) Uani 1 1 d . . .
C12 C 0.9260(3) -0.0951(3) 0.7134(2) 0.0638(13) Uani 1 1 d . . .
H12 H 0.8941 -0.1226 0.7422 0.077 Uiso 1 1 calc R . .
C13 C 0.9925(4) -0.1559(3) 0.6823(2) 0.0718(15) Uani 1 1 d . D .
C14 C 1.0354(4) -0.1128(4) 0.6378(2) 0.0700(15) Uani 1 1 d . . .
H14 H 1.0752 -0.1501 0.6138 0.084 Uiso 1 1 calc R . .
C15 C 1.0209(3) -0.0144(3) 0.6274(2) 0.0580(13) Uani 1 1 d . . .
C16 C 1.0661(4) 0.0302(4) 0.5799(2) 0.0689(15) Uani 1 1 d . . .
H16 H 1.1031 -0.0060 0.5546 0.083 Uiso 1 1 calc R . .
C17 C 1.0549(3) 0.1233(4) 0.5721(2) 0.0672(14) Uani 1 1 d . . .
H17 H 1.0840 0.1504 0.5413 0.081 Uiso 1 1 calc R . .
C18 C 0.9987(3) 0.1824(3) 0.6105(2) 0.0552(12) Uani 1 1 d . . .
C19 C 0.9939(3) 0.2779(3) 0.6046(2) 0.0588(13) Uani 1 1 d . . .
H19 H 1.0253 0.3036 0.5746 0.071 Uiso 1 1 calc R . .
C20 C 0.9437(3) 0.3333(3) 0.6424(2) 0.0539(12) Uani 1 1 d . E .
C21 C 0.8959(3) 0.2921(3) 0.68718(19) 0.0527(12) Uani 1 1 d . . .
H21 H 0.8609 0.3295 0.7124 0.063 Uiso 1 1 calc R . .
C22 C 0.8983(3) 0.1975(3) 0.69557(18) 0.0462(11) Uani 1 1 d . . .
C23 C 0.9511(3) 0.1413(3) 0.65665(19) 0.0466(11) Uani 1 1 d . . .
C24 C 0.9582(3) 0.0445(3) 0.66250(19) 0.0466(11) Uani 1 1 d . . .
C25 C 0.5506(5) 0.3285(4) 0.9390(3) 0.111(2) Uani 1 1 d . . .
H25A H 0.6147 0.2971 0.9607 0.166 Uiso 1 1 calc R . .
H25B H 0.5017 0.3579 0.9640 0.166 Uiso 1 1 calc R . .
H25C H 0.5507 0.3782 0.9049 0.166 Uiso 1 1 calc R . .
C26 C 0.4740(4) 0.1237(3) 0.8895(2) 0.0615(13) Uani 1 1 d . . .
C27 C 0.4081(4) 0.1039(3) 0.9099(2) 0.0675(14) Uani 1 1 d . . .
C28 C 0.3308(4) 0.0774(3) 0.9357(3) 0.0656(14) Uani 1 1 d . . .
C29 C 0.3243(4) 0.0554(4) 0.9960(3) 0.0967(19) Uani 1 1 d . . .
H29 H 0.3715 0.0577 1.0206 0.116 Uiso 1 1 calc R . .
C30 C 0.2500(5) 0.0298(5) 1.0217(3) 0.112(2) Uani 1 1 d . . .
H30 H 0.2470 0.0161 1.0625 0.135 Uiso 1 1 calc R . .
C31 C 0.1819(5) 0.0253(5) 0.9856(4) 0.121(3) Uani 1 1 d . . .
C32 C 0.1895(5) 0.0412(5) 0.9255(4) 0.131(3) Uani 1 1 d . . .
H32 H 0.1453 0.0334 0.9016 0.158 Uiso 1 1 calc R . .
C33 C 0.2640(5) 0.0691(4) 0.8999(3) 0.105(2) Uani 1 1 d . . .
H33 H 0.2678 0.0817 0.8591 0.126 Uiso 1 1 calc R . .
C34 C 0.0874(6) -0.0083(7) 1.0701(4) 0.210(5) Uani 1 1 d . . .
H34A H 0.1422 -0.0645 1.0930 0.315 Uiso 1 1 calc R . .
H34B H 0.0273 -0.0174 1.0774 0.315 Uiso 1 1 calc R . .
H34C H 0.0827 0.0490 1.0813 0.315 Uiso 1 1 calc R . .
C35 C 0.7207(3) -0.0248(3) 0.7477(2) 0.0532(12) Uani 1 1 d . . .
C36 C 0.7262(4) -0.1073(4) 0.7910(2) 0.0716(15) Uani 1 1 d . . .
H36 H 0.7503 -0.1173 0.8296 0.086 Uiso 1 1 calc R . .
C37 C 0.6955(4) -0.1760(4) 0.7772(3) 0.0834(17) Uani 1 1 d . . .
H37 H 0.6990 -0.2307 0.8063 0.100 Uiso 1 1 calc R . .
C38 C 0.6605(4) -0.1605(4) 0.7199(3) 0.0892(18) Uani 1 1 d . . .
H38 H 0.6425 -0.2068 0.7104 0.107 Uiso 1 1 calc R . .
C39 C 0.6513(4) -0.0793(4) 0.6766(3) 0.0823(17) Uani 1 1 d . . .
H39 H 0.6254 -0.0693 0.6384 0.099 Uiso 1 1 calc R . .
C40 C 0.6817(3) -0.0108(3) 0.6907(2) 0.0666(14) Uani 1 1 d . . .
H40 H 0.6757 0.0448 0.6613 0.080 Uiso 1 1 calc R . .
C41 C 0.8313(3) 0.2688(3) 0.80907(19) 0.0524(12) Uani 1 1 d . . .
C42 C 0.9274(4) 0.2299(4) 0.8355(2) 0.0715(14) Uani 1 1 d . . .
H42 H 0.9684 0.1646 0.8385 0.086 Uiso 1 1 calc R . .
C43 C 0.9635(4) 0.2875(5) 0.8578(2) 0.0887(17) Uani 1 1 d . . .
H43 H 1.0275 0.2602 0.8760 0.106 Uiso 1 1 calc R . .
C44 C 0.9040(5) 0.3846(5) 0.8527(3) 0.0930(19) Uani 1 1 d . . .
H44 H 0.9279 0.4232 0.8671 0.112 Uiso 1 1 calc R . .
C45 C 0.8082(4) 0.4247(4) 0.8262(2) 0.0792(16) Uani 1 1 d . . .
H45 H 0.7679 0.4902 0.8228 0.095 Uiso 1 1 calc R . .
C46 C 0.7719(4) 0.3674(3) 0.8044(2) 0.0641(14) Uani 1 1 d . . .
H46 H 0.7075 0.3951 0.7867 0.077 Uiso 1 1 calc R . .
C47 C 1.0144(6) -0.2669(4) 0.6940(3) 0.099(2) Uani 1 1 d . . .
C48 C 1.001(2) -0.2884(10) 0.6338(8) 0.126(8) Uani 0.63(3) 1 d P D 1
H48A H 1.0475 -0.2753 0.6079 0.189 Uiso 0.63(3) 1 calc PR D 1
H48B H 0.9348 -0.2474 0.6159 0.189 Uiso 0.63(3) 1 calc PR D 1
H48C H 1.0118 -0.3559 0.6405 0.189 Uiso 0.63(3) 1 calc PR D 1
C49 C 1.1259(13) -0.3225(11) 0.7182(11) 0.116(6) Uani 0.63(3) 1 d P D 1
H49A H 1.1469 -0.3911 0.7215 0.174 Uiso 0.63(3) 1 calc PR D 1
H49B H 1.1343 -0.3130 0.7565 0.174 Uiso 0.63(3) 1 calc PR D 1
H49C H 1.1651 -0.2977 0.6914 0.174 Uiso 0.63(3) 1 calc PR D 1
C50 C 0.9525(18) -0.3005(12) 0.7397(12) 0.110(7) Uani 0.63(3) 1 d P D 1
H50A H 0.9702 -0.3692 0.7449 0.165 Uiso 0.63(3) 1 calc PR D 1
H50B H 0.8836 -0.2646 0.7261 0.165 Uiso 0.63(3) 1 calc PR D 1
H50C H 0.9646 -0.2891 0.7767 0.165 Uiso 0.63(3) 1 calc PR D 1
C48' C 0.931(3) -0.2728(18) 0.6585(18) 0.127(13) Uani 0.37(3) 1 d P D 2
H48D H 0.9222 -0.2328 0.6186 0.191 Uiso 0.37(3) 1 calc PR D 2
H48E H 0.8704 -0.2497 0.6769 0.191 Uiso 0.37(3) 1 calc PR D 2
H48F H 0.9485 -0.3394 0.6578 0.191 Uiso 0.37(3) 1 calc PR D 2
C49' C 1.116(2) -0.329(2) 0.679(2) 0.124(12) Uani 0.37(3) 1 d P D 2
H49D H 1.1302 -0.3970 0.6967 0.185 Uiso 0.37(3) 1 calc PR D 2
H49E H 1.1643 -0.3126 0.6949 0.185 Uiso 0.37(3) 1 calc PR D 2
H49F H 1.1169 -0.3176 0.6371 0.185 Uiso 0.37(3) 1 calc PR D 2
C50' C 1.006(3) -0.308(2) 0.7644(15) 0.106(10) Uani 0.37(3) 1 d P D 2
H50D H 1.0232 -0.3769 0.7735 0.160 Uiso 0.37(3) 1 calc PR D 2
H50E H 0.9390 -0.2750 0.7735 0.160 Uiso 0.37(3) 1 calc PR D 2
H50F H 1.0498 -0.2953 0.7875 0.160 Uiso 0.37(3) 1 calc PR D 2
C51 C 0.9441(4) 0.4348(3) 0.6401(2) 0.0604(13) Uani 1 1 d . . .
C52 C 0.8392(6) 0.5116(5) 0.6415(6) 0.089(3) Uani 0.897(18) 1 d P E 1
H52A H 0.8415 0.5738 0.6386 0.134 Uiso 0.897(18) 1 calc PR E 1
H52B H 0.8133 0.4919 0.6781 0.134 Uiso 0.897(18) 1 calc PR E 1
H52C H 0.7973 0.5170 0.6088 0.134 Uiso 0.897(18) 1 calc PR E 1
C53 C 1.0107(7) 0.4219(5) 0.6935(5) 0.092(3) Uani 0.897(18) 1 d P E 1
H53A H 1.0778 0.3802 0.6896 0.138 Uiso 0.897(18) 1 calc PR E 1
H53B H 0.9889 0.3929 0.7292 0.138 Uiso 0.897(18) 1 calc PR E 1
H53C H 1.0072 0.4847 0.6952 0.138 Uiso 0.897(18) 1 calc PR E 1
C54 C 0.9845(9) 0.4746(6) 0.5824(4) 0.091(3) Uani 0.897(18) 1 d P E 1
H54A H 0.9465 0.4775 0.5486 0.137 Uiso 0.897(18) 1 calc PR E 1
H54B H 1.0526 0.4318 0.5818 0.137 Uiso 0.897(18) 1 calc PR E 1
H54C H 0.9796 0.5390 0.5811 0.137 Uiso 0.897(18) 1 calc PR E 1
C52' C 0.880(6) 0.484(5) 0.686(4) 0.08(2) Uani 0.103(18) 1 d P E 2
H52D H 0.8590 0.5532 0.6725 0.113 Uiso 0.103(18) 1 calc PR E 2
H52E H 0.9179 0.4593 0.7234 0.113 Uiso 0.103(18) 1 calc PR E 2
H52F H 0.8228 0.4685 0.6896 0.113 Uiso 0.103(18) 1 calc PR E 2
C53' C 1.053(5) 0.413(4) 0.654(4) 0.08(2) Uani 0.103(18) 1 d P E 2
H53D H 1.0878 0.4064 0.6193 0.113 Uiso 0.103(18) 1 calc PR E 2
H53E H 1.0829 0.3526 0.6849 0.113 Uiso 0.103(18) 1 calc PR E 2
H53F H 1.0574 0.4651 0.6676 0.113 Uiso 0.103(18) 1 calc PR E 2
C54' C 0.906(7) 0.503(5) 0.577(3) 0.08(2) Uani 0.103(18) 1 d P E 2
H54D H 0.9163 0.5618 0.5740 0.124 Uiso 0.103(18) 1 calc PR E 2
H54E H 0.8366 0.5201 0.5703 0.124 Uiso 0.103(18) 1 calc PR E 2
H54F H 0.9413 0.4706 0.5485 0.124 Uiso 0.103(18) 1 calc PR E 2
C55 C 0.5460(3) 0.1911(3) 0.1781(2) 0.0594(13) Uani 1 1 d . . .
H55 H 0.5754 0.1278 0.1735 0.071 Uiso 1 1 calc R . .
C56 C 0.4926(4) 0.2657(3) 0.1303(2) 0.0593(13) Uani 1 1 d . . .
C57 C 0.4475(3) 0.3647(3) 0.13591(19) 0.0551(12) Uani 1 1 d . . .
C58 C 0.4605(3) 0.3810(3) 0.18967(19) 0.0537(12) Uani 1 1 d . . .
H58 H 0.4299 0.4447 0.1935 0.064 Uiso 1 1 calc R . .
C59 C 0.5186(3) 0.3058(3) 0.24016(18) 0.0470(11) Uani 1 1 d . . .
C60 C 0.5392(3) 0.3257(3) 0.29408(18) 0.0462(11) Uani 1 1 d . . .
C61 C 0.5968(3) 0.2475(3) 0.34223(18) 0.0443(11) Uani 1 1 d . . .
C62 C 0.6160(3) 0.1478(3) 0.34076(18) 0.0457(11) Uani 1 1 d . . .
C63 C 0.6054(3) 0.1274(3) 0.28663(18) 0.0476(11) Uani 1 1 d . . .
C64 C 0.5583(3) 0.2063(3) 0.23492(18) 0.0485(11) Uani 1 1 d . . .
C65 C 0.6448(3) 0.2605(3) 0.39362(18) 0.0462(11) Uani 1 1 d . . .
C66 C 0.6564(3) 0.3463(3) 0.3938(2) 0.0541(12) Uani 1 1 d . . .
H66 H 0.6303 0.3990 0.3606 0.065 Uiso 1 1 calc R . .
C67 C 0.7045(3) 0.3584(3) 0.4406(2) 0.0571(13) Uani 1 1 d . G .
C68 C 0.7436(4) 0.2789(4) 0.4898(2) 0.0660(14) Uani 1 1 d . . .
H68 H 0.7746 0.2850 0.5218 0.079 Uiso 1 1 calc R . .
C69 C 0.7376(3) 0.1894(3) 0.4926(2) 0.0575(12) Uani 1 1 d . . .
C70 C 0.7775(4) 0.1090(4) 0.5438(2) 0.0708(15) Uani 1 1 d . . .
H70 H 0.8104 0.1154 0.5749 0.085 Uiso 1 1 calc R . .
C71 C 0.7691(4) 0.0235(4) 0.5485(2) 0.0694(15) Uani 1 1 d . . .
H71 H 0.7962 -0.0274 0.5826 0.083 Uiso 1 1 calc R . .
C72 C 0.7187(3) 0.0099(3) 0.50142(19) 0.0530(12) Uani 1 1 d . . .
C73 C 0.7034(3) -0.0749(3) 0.50578(19) 0.0560(12) Uani 1 1 d . . .
H73 H 0.7279 -0.1252 0.5404 0.067 Uiso 1 1 calc R . .
C74 C 0.6534(3) -0.0882(3) 0.4610(2) 0.0560(12) Uani 1 1 d . G .
C75 C 0.6259(3) -0.0142(3) 0.40769(19) 0.0518(12) Uani 1 1 d . . .
H75 H 0.5945 -0.0222 0.3766 0.062 Uiso 1 1 calc R . .
C76 C 0.6429(3) 0.0711(3) 0.39832(18) 0.0453(11) Uani 1 1 d . . .
C77 C 0.6836(3) 0.0870(3) 0.44732(18) 0.0473(11) Uani 1 1 d . . .
C78 C 0.6885(3) 0.1787(3) 0.44428(18) 0.0474(11) Uani 1 1 d . . .
C79 C 0.5175(5) 0.1590(4) 0.0664(2) 0.121(3) Uani 1 1 d . . .
H79A H 0.5882 0.1324 0.0730 0.181 Uiso 1 1 calc R . .
H79B H 0.4991 0.1615 0.0267 0.181 Uiso 1 1 calc R . .
H79C H 0.4928 0.1183 0.0941 0.181 Uiso 1 1 calc R . .
C80 C 0.3916(4) 0.4453(3) 0.0845(2) 0.0630(14) Uani 1 1 d . . .
C81 C 0.3426(4) 0.5159(4) 0.0440(2) 0.0733(15) Uani 1 1 d . C .
C82 C 0.3017(5) 0.5910(4) -0.0072(3) 0.0836(17) Uani 1 1 d . . .
C83 C 0.221(2) 0.6714(19) 0.0091(11) 0.109(7) Uani 0.58(3) 1 d P C 1
H83 H 0.2076 0.6616 0.0486 0.131 Uiso 0.58(3) 1 calc PR C 1
C84 C 0.1618(11) 0.7633(14) -0.0302(9) 0.102(6) Uani 0.58(3) 1 d P C 1
H84 H 0.1118 0.8129 -0.0178 0.122 Uiso 0.58(3) 1 calc PR C 1
C85 C 0.184(6) 0.773(6) -0.088(2) 0.102(12) Uani 0.58(3) 1 d P C 1
C86 C 0.261(3) 0.696(4) -0.105(2) 0.090(11) Uani 0.58(3) 1 d P C 1
H86 H 0.2684 0.6979 -0.1451 0.108 Uiso 0.58(3) 1 calc PR C 1
C87 C 0.3276(5) 0.6175(4) -0.0605(3) 0.0869(18) Uani 1 1 d . C .
H87 H 0.3918 0.5832 -0.0690 0.104 Uiso 1 1 calc R F 1
C88 C 0.1475(16) 0.8891(17) -0.1852(10) 0.108(6) Uani 0.58(3) 1 d P C 1
H88A H 0.2130 0.8872 -0.1843 0.163 Uiso 0.58(3) 1 calc PR C 1
H88B H 0.1014 0.9536 -0.2059 0.163 Uiso 0.58(3) 1 calc PR C 1
H88C H 0.1453 0.8425 -0.2051 0.163 Uiso 0.58(3) 1 calc PR C 1
C83' C 0.199(3) 0.642(2) -0.0091(15) 0.111(10) Uani 0.42(3) 1 d P C 2
H83' H 0.1659 0.6248 0.0232 0.133 Uiso 0.42(3) 1 calc PR C 2
C84' C 0.1447(15) 0.717(2) -0.0582(12) 0.115(11) Uani 0.42(3) 1 d P C 2
H84' H 0.0762 0.7459 -0.0585 0.138 Uiso 0.42(3) 1 calc PR C 2
C85' C 0.189(9) 0.750(8) -0.107(4) 0.113(19) Uani 0.42(3) 1 d P C 2
C86' C 0.290(5) 0.702(5) -0.106(3) 0.073(9) Uani 0.42(3) 1 d P C 2
H86' H 0.3283 0.7229 -0.1336 0.087 Uiso 0.42(3) 1 calc PR C 2
C88' C 0.176(2) 0.841(2) -0.2050(14) 0.118(9) Uani 0.42(3) 1 d P C 2
H88D H 0.2180 0.8726 -0.2002 0.178 Uiso 0.42(3) 1 calc PR C 2
H88E H 0.1250 0.8820 -0.2364 0.178 Uiso 0.42(3) 1 calc PR C 2
H88F H 0.2146 0.7800 -0.2146 0.178 Uiso 0.42(3) 1 calc PR C 2
C89 C 0.4941(3) 0.4293(3) 0.29817(19) 0.0508(12) Uani 1 1 d . . .
C90 C 0.5168(4) 0.5035(3) 0.2630(2) 0.0636(13) Uani 1 1 d . . .
H90 H 0.5614 0.4892 0.2346 0.076 Uiso 1 1 calc R . .
C91 C 0.4735(4) 0.6004(4) 0.2696(3) 0.0758(16) Uani 1 1 d . . .
H91 H 0.4906 0.6486 0.2461 0.091 Uiso 1 1 calc R . .
C92 C 0.4067(5) 0.6225(4) 0.3105(3) 0.0847(18) Uani 1 1 d . . .
H92 H 0.3784 0.6859 0.3150 0.102 Uiso 1 1 calc R . .
C93 C 0.3813(4) 0.5520(4) 0.3447(2) 0.0766(16) Uani 1 1 d . . .
H93 H 0.3352 0.5677 0.3722 0.092 Uiso 1 1 calc R . .
C94 C 0.4244(4) 0.4551(3) 0.3388(2) 0.0643(14) Uani 1 1 d . . .
H94 H 0.4061 0.4079 0.3624 0.077 Uiso 1 1 calc R . .
C95 C 0.6491(3) 0.0239(3) 0.27933(18) 0.0517(12) Uani 1 1 d . . .
C96 C 0.7525(4) -0.0302(3) 0.28977(18) 0.0588(13) Uani 1 1 d . . .
H96 H 0.7919 -0.0028 0.3020 0.071 Uiso 1 1 calc R . .
C97 C 0.7960(4) -0.1246(4) 0.2819(2) 0.0751(16) Uani 1 1 d . . .
H97 H 0.8643 -0.1596 0.2888 0.090 Uiso 1 1 calc R . .
C98 C 0.7386(5) -0.1663(4) 0.2641(2) 0.0809(17) Uani 1 1 d . . .
H98 H 0.7684 -0.2289 0.2584 0.097 Uiso 1 1 calc R . .
C99 C 0.6365(4) -0.1154(4) 0.2546(2) 0.0755(16) Uani 1 1 d . . .
H99 H 0.5977 -0.1446 0.2440 0.091 Uiso 1 1 calc R . .
C100 C 0.5925(3) -0.0199(3) 0.26107(19) 0.0570(13) Uani 1 1 d . . .
H100 H 0.5244 0.0151 0.2531 0.068 Uiso 1 1 calc R . .
C101 C 0.7079(4) 0.4579(4) 0.4391(2) 0.0649(14) Uani 1 1 d . . .
C102 C 0.684(2) 0.529(3) 0.378(2) 0.092(9) Uani 0.54(3) 1 d P G 1
H10A H 0.7184 0.4955 0.3498 0.138 Uiso 0.54(3) 1 calc PR G 1
H10B H 0.7054 0.5803 0.3791 0.138 Uiso 0.54(3) 1 calc PR G 1
H10C H 0.6144 0.5575 0.3678 0.138 Uiso 0.54(3) 1 calc PR G 1
C103 C 0.787(3) 0.451(3) 0.4841(14) 0.081(6) Uani 0.54(3) 1 d P G 1
H10D H 0.7668 0.4374 0.5235 0.122 Uiso 0.54(3) 1 calc PR G 1
H10E H 0.7943 0.5115 0.4755 0.122 Uiso 0.54(3) 1 calc PR G 1
H10F H 0.8489 0.3988 0.4815 0.122 Uiso 0.54(3) 1 calc PR G 1
C104 C 0.602(2) 0.527(2) 0.4542(12) 0.082(6) Uani 0.54(3) 1 d P G 1
H10G H 0.5523 0.5358 0.4250 0.123 Uiso 0.54(3) 1 calc PR G 1
H10H H 0.6016 0.5895 0.4539 0.123 Uiso 0.54(3) 1 calc PR G 1
H10I H 0.5886 0.4974 0.4927 0.123 Uiso 0.54(3) 1 calc PR G 1
C105 C 0.6337(4) -0.1804(3) 0.4685(2) 0.0652(14) Uani 1 1 d . . .
C106 C 0.5902(18) -0.2025(17) 0.5294(11) 0.087(6) Uani 0.54(3) 1 d P G 1
H10J H 0.6373 -0.2142 0.5611 0.131 Uiso 0.54(3) 1 calc PR G 1
H10K H 0.5765 -0.2594 0.5336 0.131 Uiso 0.54(3) 1 calc PR G 1
H10L H 0.5301 -0.1474 0.5308 0.131 Uiso 0.54(3) 1 calc PR G 1
C107 C 0.7338(15) -0.2680(15) 0.4709(14) 0.105(7) Uani 0.54(3) 1 d P G 1
H10M H 0.7652 -0.2551 0.4354 0.157 Uiso 0.54(3) 1 calc PR G 1
H10N H 0.7228 -0.3261 0.4741 0.157 Uiso 0.54(3) 1 calc PR G 1
H10O H 0.7757 -0.2772 0.5047 0.157 Uiso 0.54(3) 1 calc PR G 1
C108 C 0.565(2) -0.1759(19) 0.4197(11) 0.100(7) Uani 0.54(3) 1 d P G 1
H10P H 0.4990 -0.1305 0.4223 0.151 Uiso 0.54(3) 1 calc PR G 1
H10Q H 0.5661 -0.2397 0.4239 0.151 Uiso 0.54(3) 1 calc PR G 1
H10R H 0.5868 -0.1547 0.3818 0.151 Uiso 0.54(3) 1 calc PR G 1
C109 C 0.270(3) 0.371(3) -0.144(2) 0.123(9) Uani 0.816(8) 1 d P A 1
H109 H 0.3192 0.3117 -0.1174 0.147 Uiso 0.816(8) 1 calc PR A 1
C110 C 0.124(13) 0.373(11) 0.032(8) 0.32(4) Uani 0.701(13) 1 d P B 1
H110 H 0.1043 0.4307 -0.0019 0.390 Uiso 0.701(13) 1 calc PR B 1
C1' C 0.725(2) 0.508(3) 0.376(2) 0.068(7) Uani 0.46(3) 1 d P G 2
H1'1 H 0.7835 0.4647 0.3635 0.102 Uiso 0.46(3) 1 calc PR G 2
H1'2 H 0.7326 0.5669 0.3776 0.102 Uiso 0.46(3) 1 calc PR G 2
H1'3 H 0.6690 0.5252 0.3493 0.102 Uiso 0.46(3) 1 calc PR G 2
C2' C 0.813(3) 0.439(3) 0.4620(18) 0.090(9) Uani 0.46(3) 1 d P G 2
H2'1 H 0.8278 0.3988 0.5021 0.135 Uiso 0.46(3) 1 calc PR G 2
H2'2 H 0.8166 0.4998 0.4606 0.135 Uiso 0.46(3) 1 calc PR G 2
H2'3 H 0.8602 0.4053 0.4374 0.135 Uiso 0.46(3) 1 calc PR G 2
C3' C 0.632(3) 0.503(3) 0.4807(14) 0.094(8) Uani 0.46(3) 1 d P G 2
H3'1 H 0.5701 0.5023 0.4705 0.140 Uiso 0.46(3) 1 calc PR G 2
H3'2 H 0.6241 0.5690 0.4767 0.140 Uiso 0.46(3) 1 calc PR G 2
H3'3 H 0.6555 0.4652 0.5209 0.140 Uiso 0.46(3) 1 calc PR G 2
C4' C 0.647(3) -0.242(2) 0.5322(12) 0.104(8) Uani 0.46(3) 1 d P G 2
H4'1 H 0.7158 -0.2689 0.5468 0.156 Uiso 0.46(3) 1 calc PR G 2
H4'2 H 0.6274 -0.2944 0.5334 0.156 Uiso 0.46(3) 1 calc PR G 2
H4'3 H 0.6077 -0.2018 0.5565 0.156 Uiso 0.46(3) 1 calc PR G 2
C5' C 0.5283(19) -0.1546(19) 0.4437(15) 0.089(7) Uani 0.46(3) 1 d P G 2
H5'1 H 0.4814 -0.1192 0.4675 0.134 Uiso 0.46(3) 1 calc PR G 2
H5'2 H 0.5207 -0.2137 0.4443 0.134 Uiso 0.46(3) 1 calc PR G 2
H5'3 H 0.5169 -0.1148 0.4036 0.134 Uiso 0.46(3) 1 calc PR G 2
C6' C 0.7105(19) -0.2472(16) 0.4345(13) 0.081(6) Uani 0.46(3) 1 d P G 2
H6'1 H 0.7048 -0.2119 0.3937 0.121 Uiso 0.46(3) 1 calc PR G 2
H6'2 H 0.6981 -0.3043 0.4366 0.121 Uiso 0.46(3) 1 calc PR G 2
H6'3 H 0.7760 -0.2666 0.4520 0.121 Uiso 0.46(3) 1 calc PR G 2
C10' C 0.260(18) 0.366(18) -0.127(12) 0.18(8) Uani 0.184(8) 1 d P A 2
H10' H 0.2852 0.2982 -0.1295 0.211 Uiso 0.184(8) 1 calc PR A 2
C11' C 0.11(3) 0.33(2) 0.054(17) 0.33(12) Uani 0.299(13) 1 d P B 2
H11' H 0.1538 0.2936 0.0283 0.401 Uiso 0.299(13) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C109 1.73(5) . ?
Cl2 C109 1.71(4) . ?
Cl3 C109 1.72(4) . ?
Cl4 C110 1.73(17) . ?
Cl5 C110 1.75(18) . ?
Cl6 C110 1.73(16) . ?
Cl1' C10' 1.7(3) . ?
Cl2' C10' 1.7(2) . ?
Cl3' C10' 1.7(2) . ?
Cl4' C11' 1.7(4) . ?
Cl5' C11' 1.7(4) . ?
Cl6' C11' 1.72(19) . ?
O1 C2 1.374(5) . ?
O1 C25 1.453(6) . ?
O2 C31 1.388(7) . ?
O2 C34 1.494(9) . ?
O3 C56 1.373(5) . ?
O3 C79 1.453(5) . ?
O4 C88 1.40(3) . ?
O4 C85 1.44(8) . ?
O4' C88' 1.35(4) . ?
O4' C85' 1.35(11) . ?
C1 C2 1.370(6) . ?
C1 C10 1.430(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.420(6) . ?
C3 C4 1.369(5) . ?
C3 C26 1.453(6) . ?
C4 C5 1.436(6) . ?
C4 H4 0.9300 . ?
C5 C10 1.432(6) . ?
C5 C6 1.441(5) . ?
C6 C7 1.418(6) . ?
C6 C35 1.503(6) . ?
C7 C8 1.439(5) . ?
C7 C11 1.481(5) . ?
C8 C9 1.424(5) . ?
C8 C22 1.509(6) . ?
C9 C10 1.431(6) . ?
C9 C41 1.525(6) . ?
C11 C12 1.415(6) . ?
C11 C24 1.421(6) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 C47 1.562(7) . ?
C14 C15 1.406(6) . ?
C14 H14 0.9300 . ?
C15 C24 1.421(5) . ?
C15 C16 1.457(6) . ?
C16 C17 1.345(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.447(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.420(6) . ?
C18 C23 1.432(6) . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.417(6) . ?
C20 C51 1.558(6) . ?
C21 C22 1.411(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.416(5) . ?
C23 C24 1.428(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.192(6) . ?
C27 C28 1.439(7) . ?
C28 C33 1.371(7) . ?
C28 C29 1.379(7) . ?
C29 C30 1.390(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(9) . ?
C32 C33 1.411(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.394(6) . ?
C35 C40 1.394(6) . ?
C36 C37 1.413(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.411(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.392(6) . ?
C41 C46 1.397(5) . ?
C42 C43 1.405(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.394(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C49' 1.51(3) . ?
C47 C50 1.524(18) . ?
C47 C48' 1.55(3) . ?
C47 C48 1.559(17) . ?
C47 C49 1.564(19) . ?
C47 C50' 1.63(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51 C53 1.530(8) . ?
C51 C52 1.536(8) . ?
C51 C53' 1.54(6) . ?
C51 C54' 1.54(6) . ?
C51 C52' 1.55(6) . ?
C51 C54 1.552(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C54' H54D 0.9600 . ?
C54' H54E 0.9600 . ?
C54' H54F 0.9600 . ?
C55 C56 1.368(5) . ?
C55 C64 1.431(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.441(5) . ?
C57 C58 1.372(5) . ?
C57 C80 1.468(6) . ?
C58 C59 1.430(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.434(5) . ?
C59 C64 1.444(5) . ?
C60 C61 1.412(5) . ?
C60 C89 1.493(5) . ?
C61 C62 1.458(5) . ?
C61 C65 1.501(5) . ?
C62 C63 1.403(5) . ?
C62 C76 1.494(5) . ?
C63 C64 1.435(5) . ?
C63 C95 1.517(5) . ?
C65 C66 1.405(5) . ?
C65 C78 1.433(5) . ?
C66 C67 1.405(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.388(6) . ?
C67 C101 1.551(6) . ?
C68 C69 1.405(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.424(6) . ?
C69 C78 1.432(5) . ?
C70 C71 1.354(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.444(6) . ?
C71 H71 0.9300 . ?
C72 C73 1.395(6) . ?
C72 C77 1.440(5) . ?
C73 C74 1.395(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.405(5) . ?
C74 C105 1.533(6) . ?
C75 C76 1.403(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.421(5) . ?
C77 C78 1.433(5) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.223(6) . ?
C81 C82 1.387(7) . ?
C82 C87 1.311(7) . ?
C82 C83' 1.40(4) . ?
C82 C83 1.46(3) . ?
C83 C84 1.42(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.38(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.41(9) . ?
C86 C87 1.41(5) . ?
C86 H86 0.9300 . ?
C87 C86' 1.38(7) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C83' C84' 1.39(3) . ?
C83' H83' 0.9300 . ?
C84' C85' 1.39(11) . ?
C84' H84' 0.9300 . ?
C85' C86' 1.39(15) . ?
C86' H86' 0.9300 . ?
C88' H88D 0.9600 . ?
C88' H88E 0.9600 . ?
C88' H88F 0.9600 . ?
C89 C90 1.391(6) . ?
C89 C94 1.394(6) . ?
C90 C91 1.420(6) . ?
C90 H90 0.9300 . ?
C91 C92 1.363(7) . ?
C91 H91 0.9300 . ?
C92 C93 1.363(7) . ?
C92 H92 0.9300 . ?
C93 C94 1.413(6) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C100 1.398(6) . ?
C95 C96 1.412(6) . ?
C96 C97 1.396(6) . ?
C96 H96 0.9300 . ?
C97 C98 1.377(7) . ?
C97 H97 0.9300 . ?
C98 C99 1.388(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.400(6) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C102 1.51(5) . ?
C101 C3' 1.53(4) . ?
C101 C103 1.54(4) . ?
C101 C2' 1.54(4) . ?
C101 C1' 1.55(5) . ?
C101 C104 1.59(3) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 C108 1.51(2) . ?
C105 C4' 1.52(3) . ?
C105 C5' 1.54(3) . ?
C105 C107 1.55(2) . ?
C105 C6' 1.55(2) . ?
C105 C106 1.57(2) . ?
C106 H10J 0.9600 . ?
C106 H10K 0.9600 . ?
C106 H10L 0.9600 . ?
C107 H10M 0.9600 . ?
C107 H10N 0.9600 . ?
C107 H10O 0.9600 . ?
C108 H10P 0.9600 . ?
C108 H10Q 0.9600 . ?
C108 H10R 0.9600 . ?
C109 H109 0.9800 . ?
C110 H110 0.9800 . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5' H5'1 0.9600 . ?
C5' H5'2 0.9600 . ?
C5' H5'3 0.9600 . ?
C6' H6'1 0.9600 . ?
C6' H6'2 0.9600 . ?
C6' H6'3 0.9600 . ?
C10' H10' 0.9800 . ?
C11' H11' 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C25 118.1(4) . . ?
C31 O2 C34 117.9(7) . . ?
C56 O3 C79 116.6(4) . . ?
C88 O4 C85 118(3) . . ?
C88' O4' C85' 121(5) . . ?
C2 C1 C10 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C10 C1 H1 119.3 . . ?
C1 C2 O1 125.3(4) . . ?
C1 C2 C3 121.0(4) . . ?
O1 C2 C3 113.7(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C26 120.6(4) . . ?
C2 C3 C26 120.8(4) . . ?
C3 C4 C5 122.9(4) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C10 C5 C4 117.6(4) . . ?
C10 C5 C6 120.2(4) . . ?
C4 C5 C6 122.0(4) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 C35 123.6(4) . . ?
C5 C6 C35 117.3(4) . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 C11 121.9(4) . . ?
C8 C7 C11 118.2(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 C22 123.5(4) . . ?
C7 C8 C22 117.1(4) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 C41 121.8(4) . . ?
C10 C9 C41 118.2(4) . . ?
C1 C10 C9 122.2(4) . . ?
C1 C10 C5 118.4(4) . . ?
C9 C10 C5 119.2(4) . . ?
C12 C11 C24 116.8(4) . . ?
C12 C11 C7 124.4(4) . . ?
C24 C11 C7 118.8(4) . . ?
C13 C12 C11 124.3(5) . . ?
C13 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
C14 C13 C12 117.0(4) . . ?
C14 C13 C47 120.3(5) . . ?
C12 C13 C47 122.6(5) . . ?
C13 C14 C15 122.1(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C24 119.8(4) . . ?
C14 C15 C16 121.4(4) . . ?
C24 C15 C16 118.8(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C23 120.1(4) . . ?
C19 C18 C17 121.0(4) . . ?
C23 C18 C17 118.8(4) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 C51 122.6(4) . . ?
C21 C20 C51 119.6(4) . . ?
C22 C21 C20 123.6(4) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 C23 117.9(4) . . ?
C21 C22 C8 123.1(4) . . ?
C23 C22 C8 118.9(4) . . ?
C22 C23 C24 121.4(4) . . ?
C22 C23 C18 119.3(4) . . ?
C24 C23 C18 119.3(4) . . ?
C11 C24 C15 119.4(4) . . ?
C11 C24 C23 120.4(4) . . ?
C15 C24 C23 120.2(4) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C3 177.1(5) . . ?
C26 C27 C28 178.3(6) . . ?
C33 C28 C29 118.5(5) . . ?
C33 C28 C27 119.7(5) . . ?
C29 C28 C27 121.8(5) . . ?
C28 C29 C30 122.6(6) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 O2 123.9(7) . . ?
C32 C31 O2 115.6(8) . . ?
C31 C32 C33 120.4(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.4(6) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.0(5) . . ?
C36 C35 C6 122.0(4) . . ?
C40 C35 C6 119.9(4) . . ?
C35 C36 C37 120.9(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 118.9(6) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 121.2(5) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C46 118.2(4) . . ?
C42 C41 C9 118.1(4) . . ?
C46 C41 C9 123.7(4) . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.7(5) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C49' C47 C50 126.6(14) . . ?
C49' C47 C48' 111.9(15) . . ?
C50 C47 C48' 73.8(13) . . ?
C49' C47 C48 72.7(13) . . ?
C50 C47 C48 111.3(10) . . ?
C48' C47 C48 43.2(11) . . ?
C49' C47 C13 114.3(13) . . ?
C50 C47 C13 113.9(8) . . ?
C48' C47 C13 106.8(10) . . ?
C48 C47 C13 108.6(7) . . ?
C49' C47 C49 36.3(11) . . ?
C50 C47 C49 108.8(10) . . ?
C48' C47 C49 143.5(12) . . ?
C48 C47 C49 108.9(9) . . ?
C13 C47 C49 105.0(8) . . ?
C49' C47 C50' 108.1(15) . . ?
C50 C47 C50' 34.5(9) . . ?
C48' C47 C50' 107.9(15) . . ?
C48 C47 C50' 139.3(13) . . ?
C13 C47 C50' 107.6(11) . . ?
C49 C47 C50' 78.7(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C53 C51 C52 110.1(5) . . ?
C53 C51 C53' 42(3) . . ?
C52 C51 C53' 141(2) . . ?
C53 C51 C54' 139(3) . . ?
C52 C51 C54' 71(3) . . ?
C53' C51 C54' 111(3) . . ?
C53 C51 C52' 70(3) . . ?
C52 C51 C52' 42(3) . . ?
C53' C51 C52' 110(3) . . ?
C54' C51 C52' 109(3) . . ?
C53 C51 C54 109.1(5) . . ?
C52 C51 C54 106.9(5) . . ?
C53' C51 C54 72(3) . . ?
C54' C51 C54 40(3) . . ?
C52' C51 C54 133(3) . . ?
C53 C51 C20 107.9(4) . . ?
C52 C51 C20 111.4(5) . . ?
C53' C51 C20 105(2) . . ?
C54' C51 C20 109(2) . . ?
C52' C51 C20 113(2) . . ?
C54 C51 C20 111.5(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
C51 C52' H52D 109.5 . . ?
C51 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C54' H54D 109.5 . . ?
C51 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C51 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C56 C55 C64 122.8(4) . . ?
C56 C55 H55 118.6 . . ?
C64 C55 H55 118.6 . . ?
C55 C56 O3 126.5(4) . . ?
C55 C56 C57 119.8(4) . . ?
O3 C56 C57 113.7(4) . . ?
C58 C57 C56 118.3(4) . . ?
C58 C57 C80 121.7(4) . . ?
C56 C57 C80 120.0(4) . . ?
C57 C58 C59 123.8(4) . . ?
C57 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C58 C59 C60 122.8(4) . . ?
C58 C59 C64 117.2(4) . . ?
C60 C59 C64 120.0(4) . . ?
C61 C60 C59 119.7(4) . . ?
C61 C60 C89 122.1(4) . . ?
C59 C60 C89 118.1(4) . . ?
C60 C61 C62 118.6(4) . . ?
C60 C61 C65 123.7(4) . . ?
C62 C61 C65 117.6(4) . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 C76 122.2(4) . . ?
C61 C62 C76 117.9(4) . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 C95 122.1(4) . . ?
C64 C63 C95 117.9(4) . . ?
C55 C64 C63 122.9(4) . . ?
C55 C64 C59 117.9(4) . . ?
C63 C64 C59 119.1(4) . . ?
C66 C65 C78 116.9(4) . . ?
C66 C65 C61 124.0(4) . . ?
C78 C65 C61 118.9(4) . . ?
C65 C66 C67 124.8(4) . . ?
C65 C66 H66 117.6 . . ?
C67 C66 H66 117.6 . . ?
C68 C67 C66 116.9(4) . . ?
C68 C67 C101 121.3(4) . . ?
C66 C67 C101 121.6(4) . . ?
C67 C68 C69 121.9(4) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C70 121.0(4) . . ?
C68 C69 C78 120.1(4) . . ?
C70 C69 C78 118.9(4) . . ?
C71 C70 C69 122.1(5) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C70 C71 C72 121.1(5) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C73 C72 C77 118.6(4) . . ?
C73 C72 C71 123.0(4) . . ?
C77 C72 C71 118.4(4) . . ?
C74 C73 C72 123.5(4) . . ?
C74 C73 H73 118.2 . . ?
C72 C73 H73 118.2 . . ?
C73 C74 C75 116.0(4) . . ?
C73 C74 C105 122.1(4) . . ?
C75 C74 C105 121.9(4) . . ?
C76 C75 C74 124.2(4) . . ?
C76 C75 H75 117.9 . . ?
C74 C75 H75 117.9 . . ?
C75 C76 C77 117.7(4) . . ?
C75 C76 C62 123.6(4) . . ?
C77 C76 C62 118.6(4) . . ?
C76 C77 C78 121.2(4) . . ?
C76 C77 C72 119.3(4) . . ?
C78 C77 C72 119.5(4) . . ?
C69 C78 C77 119.7(4) . . ?
C69 C78 C65 119.3(4) . . ?
C77 C78 C65 121.0(4) . . ?
O3 C79 H79A 109.5 . . ?
O3 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O3 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C57 176.2(5) . . ?
C80 C81 C82 170.1(6) . . ?
C87 C82 C81 137.4(6) . . ?
C87 C82 C83' 107.3(14) . . ?
C81 C82 C83' 113.6(14) . . ?
C87 C82 C83 112.6(11) . . ?
C81 C82 C83 107.7(11) . . ?
C83' C82 C83 34.5(11) . . ?
C84 C83 C82 125.6(19) . . ?
C84 C83 H83 117.2 . . ?
C82 C83 H83 117.2 . . ?
C85 C84 C83 114(4) . . ?
C85 C84 H84 122.8 . . ?
C83 C84 H84 122.8 . . ?
C84 C85 C86 121(6) . . ?
C84 C85 O4 113(5) . . ?
C86 C85 O4 126(5) . . ?
C85 C86 C87 118(4) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 H86 120.8 . . ?
C82 C87 C86' 134(3) . . ?
C82 C87 C86 122.3(19) . . ?
C86' C87 C86 19(3) . . ?
C82 C87 H87 118.9 . . ?
C86' C87 H87 104.9 . . ?
C86 C87 H87 118.9 . . ?
C84' C83' C82 121(3) . . ?
C84' C83' H83' 119.3 . . ?
C82 C83' H83' 119.3 . . ?
C85' C84' C83' 123(6) . . ?
C85' C84' H84' 118.6 . . ?
C83' C84' H84' 118.6 . . ?
O4' C85' C86' 121(8) . . ?
O4' C85' C84' 122(9) . . ?
C86' C85' C84' 117(9) . . ?
C87 C86' C85' 111(6) . . ?
C87 C86' H86' 124.3 . . ?
C85' C86' H86' 124.3 . . ?
O4' C88' H88D 109.5 . . ?
O4' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
O4' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
C90 C89 C94 117.0(4) . . ?
C90 C89 C60 123.7(4) . . ?
C94 C89 C60 119.2(4) . . ?
C89 C90 C91 121.6(5) . . ?
C89 C90 H90 119.2 . . ?
C91 C90 H90 119.2 . . ?
C92 C91 C90 119.7(5) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C93 C92 C91 120.2(5) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
C92 C93 C94 120.6(5) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 H93 119.7 . . ?
C89 C94 C93 120.9(5) . . ?
C89 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C100 C95 C96 118.1(4) . . ?
C100 C95 C63 123.4(4) . . ?
C96 C95 C63 118.5(4) . . ?
C97 C96 C95 120.4(5) . . ?
C97 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C98 C97 C96 120.5(5) . . ?
C98 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C97 C98 C99 120.4(5) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 H98 119.8 . . ?
C98 C99 C100 119.5(5) . . ?
C98 C99 H99 120.2 . . ?
C100 C99 H99 120.2 . . ?
C95 C100 C99 121.2(4) . . ?
C95 C100 H100 119.4 . . ?
C99 C100 H100 119.4 . . ?
C102 C101 C3' 109(2) . . ?
C102 C101 C103 121(2) . . ?
C3' C101 C103 86.1(13) . . ?
C102 C101 C2' 107(2) . . ?
C3' C101 C2' 110.5(14) . . ?
C103 C101 C2' 24.7(13) . . ?
C102 C101 C1' 21.1(16) . . ?
C3' C101 C1' 128(2) . . ?
C103 C101 C1' 109(2) . . ?
C2' C101 C1' 90(2) . . ?
C102 C101 C67 114.8(18) . . ?
C3' C101 C67 106.2(15) . . ?
C103 C101 C67 114.0(15) . . ?
C2' C101 C67 108.6(17) . . ?
C1' C101 C67 111.3(18) . . ?
C102 C101 C104 87(2) . . ?
C3' C101 C104 25.7(10) . . ?
C103 C101 C104 108.3(12) . . ?
C2' C101 C104 130.9(15) . . ?
C1' C101 C104 107.2(18) . . ?
C67 C101 C104 107.2(12) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
C108 C105 C4' 124.9(14) . . ?
C108 C105 C74 114.9(10) . . ?
C4' C105 C74 114.9(11) . . ?
C108 C105 C5' 30.8(8) . . ?
C4' C105 C5' 107.3(13) . . ?
C74 C105 C5' 111.2(10) . . ?
C108 C105 C107 108.1(10) . . ?
C4' C105 C107 76.9(9) . . ?
C74 C105 C107 108.2(8) . . ?
C5' C105 C107 133.1(11) . . ?
C108 C105 C6' 80.2(9) . . ?
C4' C105 C6' 105.9(10) . . ?
C74 C105 C6' 107.4(8) . . ?
C5' C105 C6' 110.0(10) . . ?
C107 C105 C6' 32.1(6) . . ?
C108 C105 C106 108.8(11) . . ?
C4' C105 C106 30.5(8) . . ?
C74 C105 C106 109.6(9) . . ?
C5' C105 C106 82.7(11) . . ?
C107 C105 C106 106.9(9) . . ?
C6' C105 C106 132.7(9) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
Cl2 C109 Cl3 115(3) . . ?
Cl2 C109 Cl1 106(3) . . ?
Cl3 C109 Cl1 109(2) . . ?
Cl2 C109 H109 108.7 . . ?
Cl3 C109 H109 108.7 . . ?
Cl1 C109 H109 108.7 . . ?
Cl4 C110 Cl6 119(10) . . ?
Cl4 C110 Cl5 97(8) . . ?
Cl6 C110 Cl5 105(6) . . ?
Cl4 C110 H110 111.8 . . ?
Cl6 C110 H110 111.8 . . ?
Cl5 C110 H110 111.8 . . ?
C101 C1' H1'1 109.5 . . ?
C101 C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C101 C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C101 C2' H2'1 109.5 . . ?
C101 C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C101 C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C101 C3' H3'1 109.5 . . ?
C101 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C101 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C105 C4' H4'1 109.5 . . ?
C105 C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
C105 C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
C105 C5' H5'1 109.5 . . ?
C105 C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
C105 C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C105 C6' H6'1 109.5 . . ?
C105 C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C105 C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
Cl1' C10' Cl3' 112(10) . . ?
Cl1' C10' Cl2' 108(10) . . ?
Cl3' C10' Cl2' 108(10) . . ?
Cl1' C10' H10' 109.6 . . ?
Cl3' C10' H10' 109.6 . . ?
Cl2' C10' H10' 109.6 . . ?
Cl6' C11' Cl5' 101(10) . . ?
Cl6' C11' Cl4' 123(10) . . ?
Cl5' C11' Cl4' 110(10) . . ?
Cl6' C11' H11' 107.1 . . ?
Cl5' C11' H11' 107.1 . . ?
Cl4' C11' H11' 107.1 . . ?

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
C10 C1 C2 O1 -176.7(4) . . . . ?
C10 C1 C2 C3 1.7(7) . . . . ?
C25 O1 C2 C1 0.1(7) . . . . ?
C25 O1 C2 C3 -178.4(5) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
O1 C2 C3 C4 177.8(4) . . . . ?
C1 C2 C3 C26 177.4(4) . . . . ?
O1 C2 C3 C26 -4.1(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C26 C3 C4 C5 -177.0(4) . . . . ?
C3 C4 C5 C10 -2.4(6) . . . . ?
C3 C4 C5 C6 173.9(4) . . . . ?
C10 C5 C6 C7 -7.9(6) . . . . ?
C4 C5 C6 C7 175.9(4) . . . . ?
C10 C5 C6 C35 177.1(4) . . . . ?
C4 C5 C6 C35 0.9(6) . . . . ?
C5 C6 C7 C8 -7.1(6) . . . . ?
C35 C6 C7 C8 167.6(4) . . . . ?
C5 C6 C7 C11 170.3(4) . . . . ?
C35 C6 C7 C11 -15.0(6) . . . . ?
C6 C7 C8 C9 18.5(6) . . . . ?
C11 C7 C8 C9 -159.0(4) . . . . ?
C6 C7 C8 C22 -156.6(4) . . . . ?
C11 C7 C8 C22 25.9(5) . . . . ?
C7 C8 C9 C10 -14.8(6) . . . . ?
C22 C8 C9 C10 160.0(4) . . . . ?
C7 C8 C9 C41 160.1(4) . . . . ?
C22 C8 C9 C41 -25.2(6) . . . . ?
C2 C1 C10 C9 172.3(4) . . . . ?
C2 C1 C10 C5 -2.9(6) . . . . ?
C8 C9 C10 C1 -175.2(4) . . . . ?
C41 C9 C10 C1 9.7(6) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C41 C9 C10 C5 -175.1(4) . . . . ?
C4 C5 C10 C1 3.2(6) . . . . ?
C6 C5 C10 C1 -173.1(4) . . . . ?
C4 C5 C10 C9 -172.1(4) . . . . ?
C6 C5 C10 C9 11.5(6) . . . . ?
C6 C7 C11 C12 -23.1(6) . . . . ?
C8 C7 C11 C12 154.4(4) . . . . ?
C6 C7 C11 C24 158.4(4) . . . . ?
C8 C7 C11 C24 -24.1(6) . . . . ?
C24 C11 C12 C13 -3.9(7) . . . . ?
C7 C11 C12 C13 177.6(4) . . . . ?
C11 C12 C13 C14 -3.1(8) . . . . ?
C11 C12 C13 C47 -179.8(5) . . . . ?
C12 C13 C14 C15 6.0(8) . . . . ?
C47 C13 C14 C15 -177.2(5) . . . . ?
C13 C14 C15 C24 -1.7(7) . . . . ?
C13 C14 C15 C16 -179.5(5) . . . . ?
C14 C15 C16 C17 -177.2(5) . . . . ?
C24 C15 C16 C17 5.0(7) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C16 C17 C18 C19 175.1(5) . . . . ?
C16 C17 C18 C23 -2.2(7) . . . . ?
C23 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C20 -177.5(4) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C18 C19 C20 C51 175.1(4) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C51 C20 C21 C22 -174.8(4) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C20 C21 C22 C8 -176.9(4) . . . . ?
C9 C8 C22 C21 -10.6(6) . . . . ?
C7 C8 C22 C21 164.2(4) . . . . ?
C9 C8 C22 C23 172.9(4) . . . . ?
C7 C8 C22 C23 -12.2(6) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C8 C22 C23 C24 -4.0(6) . . . . ?
C21 C22 C23 C18 -0.6(6) . . . . ?
C8 C22 C23 C18 176.1(4) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C17 C18 C23 C22 178.2(4) . . . . ?
C19 C18 C23 C24 -179.0(4) . . . . ?
C17 C18 C23 C24 -1.7(6) . . . . ?
C12 C11 C24 C15 8.1(6) . . . . ?
C7 C11 C24 C15 -173.3(4) . . . . ?
C12 C11 C24 C23 -170.9(4) . . . . ?
C7 C11 C24 C23 7.8(6) . . . . ?
C14 C15 C24 C11 -5.6(6) . . . . ?
C16 C15 C24 C11 172.2(4) . . . . ?
C14 C15 C24 C23 173.4(4) . . . . ?
C16 C15 C24 C23 -8.8(6) . . . . ?
C22 C23 C24 C11 6.3(6) . . . . ?
C18 C23 C24 C11 -173.8(4) . . . . ?
C22 C23 C24 C15 -172.7(4) . . . . ?
C18 C23 C24 C15 7.2(6) . . . . ?
C4 C3 C26 C27 20(12) . . . . ?
C2 C3 C26 C27 -158(11) . . . . ?
C3 C26 C27 C28 55(29) . . . . ?
C26 C27 C28 C33 -121(21) . . . . ?
C26 C27 C28 C29 56(22) . . . . ?
C33 C28 C29 C30 -3.2(9) . . . . ?
C27 C28 C29 C30 179.9(5) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C29 C30 C31 C32 3.1(11) . . . . ?
C29 C30 C31 O2 -177.8(6) . . . . ?
C34 O2 C31 C30 4.3(12) . . . . ?
C34 O2 C31 C32 -176.6(7) . . . . ?
C30 C31 C32 C33 -4.5(12) . . . . ?
O2 C31 C32 C33 176.3(6) . . . . ?
C29 C28 C33 C32 1.8(9) . . . . ?
C27 C28 C33 C32 178.7(6) . . . . ?
C31 C32 C33 C28 2.0(11) . . . . ?
C7 C6 C35 C36 117.6(5) . . . . ?
C5 C6 C35 C36 -67.6(5) . . . . ?
C7 C6 C35 C40 -64.7(6) . . . . ?
C5 C6 C35 C40 110.1(5) . . . . ?
C40 C35 C36 C37 1.6(7) . . . . ?
C6 C35 C36 C37 179.4(4) . . . . ?
C35 C36 C37 C38 0.3(8) . . . . ?
C36 C37 C38 C39 -2.3(8) . . . . ?
C37 C38 C39 C40 2.1(8) . . . . ?
C36 C35 C40 C39 -1.8(7) . . . . ?
C6 C35 C40 C39 -179.7(4) . . . . ?
C38 C39 C40 C35 0.0(7) . . . . ?
C8 C9 C41 C42 -61.9(6) . . . . ?
C10 C9 C41 C42 113.1(5) . . . . ?
C8 C9 C41 C46 118.1(5) . . . . ?
C10 C9 C41 C46 -66.9(6) . . . . ?
C46 C41 C42 C43 1.0(7) . . . . ?
C9 C41 C42 C43 -179.0(4) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C42 C43 C44 C45 0.7(9) . . . . ?
C43 C44 C45 C46 -0.2(9) . . . . ?
C44 C45 C46 C41 0.0(8) . . . . ?
C42 C41 C46 C45 -0.4(7) . . . . ?
C9 C41 C46 C45 179.5(4) . . . . ?
C14 C13 C47 C49' 30(2) . . . . ?
C12 C13 C47 C49' -153(2) . . . . ?
C14 C13 C47 C50 -173.3(14) . . . . ?
C12 C13 C47 C50 3.3(16) . . . . ?
C14 C13 C47 C48' -94(2) . . . . ?
C12 C13 C47 C48' 83(2) . . . . ?
C14 C13 C47 C48 -48.6(15) . . . . ?
C12 C13 C47 C48 128.0(13) . . . . ?
C14 C13 C47 C49 67.8(12) . . . . ?
C12 C13 C47 C49 -115.6(11) . . . . ?
C14 C13 C47 C50' 150.4(18) . . . . ?
C12 C13 C47 C50' -33.0(19) . . . . ?
C19 C20 C51 C53 -106.0(7) . . . . ?
C21 C20 C51 C53 69.6(7) . . . . ?
C19 C20 C51 C52 133.0(7) . . . . ?
C21 C20 C51 C52 -51.3(8) . . . . ?
C19 C20 C51 C53' -62(4) . . . . ?
C21 C20 C51 C53' 114(4) . . . . ?
C19 C20 C51 C54' 57(4) . . . . ?
C21 C20 C51 C54' -128(4) . . . . ?
C19 C20 C51 C52' 178(4) . . . . ?
C21 C20 C51 C52' -6(4) . . . . ?
C19 C20 C51 C54 13.7(8) . . . . ?
C21 C20 C51 C54 -170.6(6) . . . . ?
C64 C55 C56 O3 -178.6(5) . . . . ?
C64 C55 C56 C57 1.1(7) . . . . ?
C79 O3 C56 C55 0.7(8) . . . . ?
C79 O3 C56 C57 -179.0(5) . . . . ?
C55 C56 C57 C58 0.5(7) . . . . ?
O3 C56 C57 C58 -179.8(4) . . . . ?
C55 C56 C57 C80 179.0(5) . . . . ?
O3 C56 C57 C80 -1.3(7) . . . . ?
C56 C57 C58 C59 1.8(7) . . . . ?
C80 C57 C58 C59 -176.7(4) . . . . ?
C57 C58 C59 C60 173.7(4) . . . . ?
C57 C58 C59 C64 -5.3(7) . . . . ?
C58 C59 C60 C61 179.8(4) . . . . ?
C64 C59 C60 C61 -1.3(6) . . . . ?
C58 C59 C60 C89 2.8(6) . . . . ?
C64 C59 C60 C89 -178.2(4) . . . . ?
C59 C60 C61 C62 -13.0(6) . . . . ?
C89 C60 C61 C62 163.9(4) . . . . ?
C59 C60 C61 C65 163.3(4) . . . . ?
C89 C60 C61 C65 -19.8(6) . . . . ?
C60 C61 C62 C63 19.7(6) . . . . ?
C65 C61 C62 C63 -156.8(4) . . . . ?
C60 C61 C62 C76 -157.9(4) . . . . ?
C65 C61 C62 C76 25.5(6) . . . . ?
C61 C62 C63 C64 -11.7(6) . . . . ?
C76 C62 C63 C64 165.8(4) . . . . ?
C61 C62 C63 C95 163.7(4) . . . . ?
C76 C62 C63 C95 -18.8(6) . . . . ?
C56 C55 C64 C63 173.4(5) . . . . ?
C56 C55 C64 C59 -4.7(7) . . . . ?
C62 C63 C64 C55 179.3(4) . . . . ?
C95 C63 C64 C55 3.7(6) . . . . ?
C62 C63 C64 C59 -2.7(6) . . . . ?
C95 C63 C64 C59 -178.3(4) . . . . ?
C58 C59 C64 C55 6.5(6) . . . . ?
C60 C59 C64 C55 -172.5(4) . . . . ?
C58 C59 C64 C63 -171.6(4) . . . . ?
C60 C59 C64 C63 9.3(6) . . . . ?
C60 C61 C65 C66 -14.6(7) . . . . ?
C62 C61 C65 C66 161.8(4) . . . . ?
C60 C61 C65 C78 170.4(4) . . . . ?
C62 C61 C65 C78 -13.2(6) . . . . ?
C78 C65 C66 C67 -2.2(7) . . . . ?
C61 C65 C66 C67 -177.3(4) . . . . ?
C65 C66 C67 C68 0.3(7) . . . . ?
C65 C66 C67 C101 -175.7(4) . . . . ?
C66 C67 C68 C69 1.4(7) . . . . ?
C101 C67 C68 C69 177.5(4) . . . . ?
C67 C68 C69 C70 -179.5(4) . . . . ?
C67 C68 C69 C78 -1.2(7) . . . . ?
C68 C69 C70 C71 177.2(5) . . . . ?
C78 C69 C70 C71 -1.1(7) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C71 C72 C73 -176.3(5) . . . . ?
C70 C71 C72 C77 4.5(7) . . . . ?
C77 C72 C73 C74 -1.9(7) . . . . ?
C71 C72 C73 C74 178.9(4) . . . . ?
C72 C73 C74 C75 5.7(7) . . . . ?
C72 C73 C74 C105 -177.0(4) . . . . ?
C73 C74 C75 C76 -2.2(6) . . . . ?
C105 C74 C75 C76 -179.5(4) . . . . ?
C74 C75 C76 C77 -5.0(6) . . . . ?
C74 C75 C76 C62 178.1(4) . . . . ?
C63 C62 C76 C75 -23.5(6) . . . . ?
C61 C62 C76 C75 154.0(4) . . . . ?
C63 C62 C76 C77 159.5(4) . . . . ?
C61 C62 C76 C77 -22.9(6) . . . . ?
C75 C76 C77 C78 -169.9(4) . . . . ?
C62 C76 C77 C78 7.2(6) . . . . ?
C75 C76 C77 C72 8.8(6) . . . . ?
C62 C76 C77 C72 -174.1(4) . . . . ?
C73 C72 C77 C76 -5.7(6) . . . . ?
C71 C72 C77 C76 173.6(4) . . . . ?
C73 C72 C77 C78 173.1(4) . . . . ?
C71 C72 C77 C78 -7.6(6) . . . . ?
C68 C69 C78 C77 179.4(4) . . . . ?
C70 C69 C78 C77 -2.2(6) . . . . ?
C68 C69 C78 C65 -0.8(6) . . . . ?
C70 C69 C78 C65 177.6(4) . . . . ?
C76 C77 C78 C69 -174.7(4) . . . . ?
C72 C77 C78 C69 6.6(6) . . . . ?
C76 C77 C78 C65 5.5(6) . . . . ?
C72 C77 C78 C65 -173.2(4) . . . . ?
C66 C65 C78 C69 2.4(6) . . . . ?
C61 C65 C78 C69 177.7(4) . . . . ?
C66 C65 C78 C77 -177.9(4) . . . . ?
C61 C65 C78 C77 -2.5(6) . . . . ?
C58 C57 C80 C81 -17(8) . . . . ?
C56 C57 C80 C81 164(8) . . . . ?
C57 C80 C81 C82 138(7) . . . . ?
C80 C81 C82 C87 5(4) . . . . ?
C80 C81 C82 C83' 168(3) . . . . ?
C80 C81 C82 C83 -155(3) . . . . ?
C87 C82 C83 C84 12(2) . . . . ?
C81 C82 C83 C84 178.3(16) . . . . ?
C83' C82 C83 C84 -76(3) . . . . ?
C82 C83 C84 C85 1(4) . . . . ?
C83 C84 C85 C86 -1(7) . . . . ?
C83 C84 C85 O4 179(3) . . . . ?
C88 O4 C85 C84 171(3) . . . . ?
C88 O4 C85 C86 -9(7) . . . . ?
C84 C85 C86 C87 -12(7) . . . . ?
O4 C85 C86 C87 168(4) . . . . ?
C81 C82 C87 C86' -167(3) . . . . ?
C83' C82 C87 C86' 29(4) . . . . ?
C83 C82 C87 C86' -7(3) . . . . ?
C81 C82 C87 C86 174(2) . . . . ?
C83' C82 C87 C86 10(3) . . . . ?
C83 C82 C87 C86 -26(3) . . . . ?
C85 C86 C87 C82 28(5) . . . . ?
C85 C86 C87 C86' -107(17) . . . . ?
C87 C82 C83' C84' -10(3) . . . . ?
C81 C82 C83' C84' -177(2) . . . . ?
C83 C82 C83' C84' 95(4) . . . . ?
C82 C83' C84' C85' -4(6) . . . . ?
C88' O4' C85' C86' 8(8) . . . . ?
C88' O4' C85' C84' -167(4) . . . . ?
C83' C84' C85' O4' 179(4) . . . . ?
C83' C84' C85' C86' 4(8) . . . . ?
C82 C87 C86' C85' -30(7) . . . . ?
C86 C87 C86' C85' 27(13) . . . . ?
O4' C85' C86' C87 -166(5) . . . . ?
C84' C85' C86' C87 9(8) . . . . ?
C61 C60 C89 C90 118.3(5) . . . . ?
C59 C60 C89 C90 -64.8(6) . . . . ?
C61 C60 C89 C94 -62.3(6) . . . . ?
C59 C60 C89 C94 114.6(5) . . . . ?
C94 C89 C90 C91 2.1(6) . . . . ?
C60 C89 C90 C91 -178.5(4) . . . . ?
C89 C90 C91 C92 -1.2(7) . . . . ?
C90 C91 C92 C93 -0.2(8) . . . . ?
C91 C92 C93 C94 0.7(8) . . . . ?
C90 C89 C94 C93 -1.6(6) . . . . ?
C60 C89 C94 C93 178.9(4) . . . . ?
C92 C93 C94 C89 0.3(7) . . . . ?
C62 C63 C95 C100 121.5(5) . . . . ?
C64 C63 C95 C100 -63.0(6) . . . . ?
C62 C63 C95 C96 -60.4(6) . . . . ?
C64 C63 C95 C96 115.1(5) . . . . ?
C100 C95 C96 C97 0.0(6) . . . . ?
C63 C95 C96 C97 -178.2(4) . . . . ?
C95 C96 C97 C98 -0.2(7) . . . . ?
C96 C97 C98 C99 -1.0(8) . . . . ?
C97 C98 C99 C100 2.4(8) . . . . ?
C96 C95 C100 C99 1.4(7) . . . . ?
C63 C95 C100 C99 179.5(4) . . . . ?
C98 C99 C100 C95 -2.6(7) . . . . ?
C68 C67 C101 C102 166.6(14) . . . . ?
C66 C67 C101 C102 -17.5(15) . . . . ?
C68 C67 C101 C3' -72.3(14) . . . . ?
C66 C67 C101 C3' 103.5(14) . . . . ?
C68 C67 C101 C103 20.6(12) . . . . ?
C66 C67 C101 C103 -163.5(11) . . . . ?
C68 C67 C101 C2' 46.5(16) . . . . ?
C66 C67 C101 C2' -137.6(15) . . . . ?
C68 C67 C101 C1' 143.9(14) . . . . ?
C66 C67 C101 C1' -40.2(14) . . . . ?
C68 C67 C101 C104 -99.2(11) . . . . ?
C66 C67 C101 C104 76.7(11) . . . . ?
C73 C74 C105 C108 171.0(14) . . . . ?
C75 C74 C105 C108 -11.9(15) . . . . ?
C73 C74 C105 C4' 15.5(16) . . . . ?
C75 C74 C105 C4' -167.4(15) . . . . ?
C73 C74 C105 C5' 137.7(14) . . . . ?
C75 C74 C105 C5' -45.2(14) . . . . ?
C73 C74 C105 C107 -68.2(13) . . . . ?
C75 C74 C105 C107 108.9(13) . . . . ?
C73 C74 C105 C6' -102.0(13) . . . . ?
C75 C74 C105 C6' 75.1(13) . . . . ?
C73 C74 C105 C106 48.0(12) . . . . ?
C75 C74 C105 C106 -134.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_180711f
_database_code_depnum_ccdc_archive 'CCDC 1855973'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;the Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C107 H89 Cl3 O4'
_chemical_formula_sum            'C107 H89 Cl3 O4'
_chemical_formula_weight         1545.13

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   17.9559(15)
_cell_length_b                   69.780(4)
_cell_length_c                   13.5926(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17031(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2825
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      25.982

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6512
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21607
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_k_max       82
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7300
_reflns_number_gt                3804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.32(16)
_refine_ls_number_reflns         7300
_refine_ls_number_parameters     712
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0432(15) -0.0075(3) 0.5293(18) 0.216(7) Uani 0.30(2) 1 d P A -1
Cl2 Cl 0.0834(13) 0.01668(19) 0.3965(14) 0.220(9) Uani 0.30(2) 1 d P A -1
Cl3 Cl -0.051(4) -0.0042(8) 0.369(4) 0.33(3) Uani 0.30(2) 1 d P A -1
Cl1' Cl 0.095(2) 0.0016(5) 0.492(3) 0.233(18) Uani 0.20(2) 1 d P A -2
Cl2' Cl 0.0139(18) -0.0240(5) 0.414(2) 0.233(14) Uani 0.20(2) 1 d P A -2
Cl3' Cl 0.017(2) 0.0094(4) 0.319(3) 0.229(14) Uani 0.20(2) 1 d P A -2
O1 O 0.23148(16) 0.96601(3) 0.8596(3) 0.0855(8) Uani 1 1 d . B .
O2 O 0.0929(3) 1.02878(7) 1.1441(4) 0.102(3) Uani 0.786(14) 1 d P B 1
O2' O 0.0290(10) 1.0349(3) 1.0671(16) 0.096(9) Uani 0.214(14) 1 d P B 2
C1 C 0.1787(2) 0.97988(5) 0.8354(4) 0.0703(11) Uani 1 1 d . . .
C2 C 0.1609(2) 0.97859(5) 0.7430(3) 0.0620(10) Uani 1 1 d . B .
H2 H 0.1273 0.9866 0.7109 0.074 Uiso 1 1 calc R . .
C3 C 0.1998(2) 0.96336(5) 0.6981(4) 0.0703(11) Uani 1 1 d . . .
C4 C 0.2431(2) 0.95544(5) 0.7726(4) 0.0655(11) Uani 1 1 d . B .
C5 C 0.2879(2) 0.93967(5) 0.7617(3) 0.0634(10) Uani 1 1 d . . .
H5 H 0.3156 0.9349 0.8139 0.076 Uiso 1 1 calc R B .
C6 C 0.29011(19) 0.93093(4) 0.6667(3) 0.0522(9) Uani 1 1 d . B .
C7 C 0.32592(18) 0.91295(4) 0.6503(3) 0.0515(9) Uani 1 1 d . . .
C8 C 0.32812(18) 0.90513(4) 0.5567(3) 0.0490(9) Uani 1 1 d . B .
C9 C 0.30941(19) 0.91727(4) 0.4738(3) 0.0495(9) Uani 1 1 d . . .
C10 C 0.26514(19) 0.93356(4) 0.4887(3) 0.0536(10) Uani 1 1 d . B .
C11 C 0.25188(19) 0.94019(4) 0.5869(3) 0.0556(10) Uani 1 1 d . . .
C12 C 0.2042(2) 0.95594(5) 0.6054(4) 0.0688(11) Uani 1 1 d . B .
H12 H 0.1761 0.9612 0.5546 0.083 Uiso 1 1 calc R . .
C13 C 0.34360(18) 0.88458(4) 0.5336(3) 0.0519(10) Uani 1 1 d . . .
C14 C 0.33733(18) 0.87011(4) 0.6047(3) 0.0546(9) Uani 1 1 d . B .
H14 H 0.3257 0.8737 0.6688 0.066 Uiso 1 1 calc R . .
C15 C 0.34739(18) 0.85071(4) 0.5852(3) 0.0514(9) Uani 1 1 d . . .
C16 C 0.36549(18) 0.84565(5) 0.4889(3) 0.0569(10) Uani 1 1 d . B .
H16 H 0.3741 0.8328 0.4741 0.068 Uiso 1 1 calc R . .
C17 C 0.37106(18) 0.85943(5) 0.4132(3) 0.0533(9) Uani 1 1 d . . .
C18 C 0.39063(19) 0.85433(5) 0.3147(3) 0.0611(10) Uani 1 1 d . B .
H18 H 0.3968 0.8415 0.2989 0.073 Uiso 1 1 calc R . .
C19 C 0.4004(2) 0.86771(5) 0.2438(3) 0.0638(10) Uani 1 1 d . . .
H19 H 0.4167 0.8640 0.1817 0.077 Uiso 1 1 calc R B .
C20 C 0.38609(19) 0.88749(5) 0.2629(3) 0.0559(9) Uani 1 1 d . B .
C21 C 0.3977(2) 0.90184(5) 0.1918(3) 0.0661(11) Uani 1 1 d . . .
H21 H 0.4147 0.8983 0.1298 0.079 Uiso 1 1 calc R B .
C22 C 0.3846(2) 0.92105(5) 0.2110(3) 0.0585(10) Uani 1 1 d . B .
C23 C 0.3545(2) 0.92574(5) 0.3027(3) 0.0605(10) Uani 1 1 d . . .
H23 H 0.3441 0.9385 0.3161 0.073 Uiso 1 1 calc R B .
C24 C 0.33909(18) 0.91204(5) 0.3754(3) 0.0529(9) Uani 1 1 d . B .
C25 C 0.36041(18) 0.89281(5) 0.3577(3) 0.0490(9) Uani 1 1 d . . .
C26 C 0.35775(18) 0.87890(4) 0.4360(3) 0.0485(9) Uani 1 1 d . B .
C27 C 0.154(12) 0.993(2) 0.913(17) 0.064(12) Uani 0.786(14) 1 d P B 1
C28 C 0.1880(8) 0.9915(2) 1.0059(15) 0.078(4) Uani 0.786(14) 1 d P B 1
H28 H 0.2250 0.9824 1.0173 0.093 Uiso 0.786(14) 1 calc PR B 1
C29 C 0.1655(7) 1.00371(14) 1.0803(8) 0.083(3) Uani 0.786(14) 1 d P B 1
H29 H 0.1875 1.0027 1.1420 0.100 Uiso 0.786(14) 1 calc PR B 1
C30 C 0.1114(11) 1.01721(15) 1.0650(12) 0.073(4) Uani 0.786(14) 1 d P B 1
C31 C 0.0773(16) 1.0188(3) 0.9750(13) 0.085(7) Uani 0.786(14) 1 d P B 1
H31 H 0.0405 1.0279 0.9642 0.102 Uiso 0.786(14) 1 calc PR B 1
C32 C 0.099(3) 1.0064(7) 0.9003(19) 0.079(6) Uani 0.786(14) 1 d P B 1
H32 H 0.0761 1.0073 0.8393 0.095 Uiso 0.786(14) 1 calc PR B 1
C33 C 0.0446(7) 1.04473(15) 1.1257(11) 0.106(4) Uani 0.786(14) 1 d P B 1
H33A H 0.0617 1.0516 1.0687 0.158 Uiso 0.786(14) 1 calc PR B 1
H33B H 0.0448 1.0531 1.1816 0.158 Uiso 0.786(14) 1 calc PR B 1
H33C H -0.0051 1.0402 1.1144 0.158 Uiso 0.786(14) 1 calc PR B 1
C27' C 0.15(4) 0.992(8) 0.92(7) 0.07(9) Uani 0.214(14) 1 d P B 2
C28' C 0.102(10) 1.005(2) 0.867(7) 0.08(2) Uani 0.214(14) 1 d P B 2
H28' H 0.0975 1.0041 0.7995 0.093 Uiso 0.214(14) 1 calc PR B 2
C29' C 0.063(3) 1.0190(8) 0.917(4) 0.082(13) Uani 0.214(14) 1 d P B 2
H29' H 0.0327 1.0275 0.8827 0.099 Uiso 0.214(14) 1 calc PR B 2
C30' C 0.069(6) 1.0205(13) 1.018(6) 0.080(19) Uani 0.214(14) 1 d P B 2
C31' C 0.116(4) 1.0079(6) 1.066(4) 0.081(14) Uani 0.214(14) 1 d P B 2
H31' H 0.1215 1.0089 1.1340 0.098 Uiso 0.214(14) 1 calc PR B 2
C32' C 0.154(3) 0.9937(9) 1.016(5) 0.080(14) Uani 0.214(14) 1 d P B 2
H32' H 0.1837 0.9852 1.0509 0.096 Uiso 0.214(14) 1 calc PR B 2
C33' C 0.041(3) 1.0367(6) 1.171(3) 0.103(13) Uani 0.214(14) 1 d P B 2
H33D H 0.0314 1.0247 1.2026 0.155 Uiso 0.214(14) 1 calc PR B 2
H33E H 0.0086 1.0463 1.1972 0.155 Uiso 0.214(14) 1 calc PR B 2
H33F H 0.0920 1.0404 1.1829 0.155 Uiso 0.214(14) 1 calc PR B 2
C34 C 0.3608(2) 0.90334(5) 0.7383(3) 0.0559(9) Uani 1 1 d . B .
C35 C 0.4381(2) 0.90210(5) 0.7437(4) 0.0725(11) Uani 1 1 d . . .
H35 H 0.4671 0.9072 0.6933 0.087 Uiso 1 1 calc R B .
C36 C 0.4724(3) 0.89329(6) 0.8243(4) 0.0873(13) Uani 1 1 d . B .
H36 H 0.5241 0.8924 0.8267 0.105 Uiso 1 1 calc R . .
C37 C 0.4308(3) 0.88608(6) 0.8988(4) 0.0953(15) Uani 1 1 d . . .
H37 H 0.4540 0.8804 0.9524 0.114 Uiso 1 1 calc R B .
C38 C 0.3528(3) 0.88721(6) 0.8954(4) 0.0806(12) Uani 1 1 d . B .
H38 H 0.3239 0.8821 0.9459 0.097 Uiso 1 1 calc R . .
C39 C 0.3199(2) 0.89599(5) 0.8157(4) 0.0697(11) Uani 1 1 d . . .
H39 H 0.2682 0.8970 0.8139 0.084 Uiso 1 1 calc R B .
C40 C 0.2258(2) 0.94332(5) 0.4049(3) 0.0596(10) Uani 1 1 d . . .
C41 C 0.1764(2) 0.93314(5) 0.3471(4) 0.0791(13) Uani 1 1 d . B .
H41 H 0.1678 0.9203 0.3608 0.095 Uiso 1 1 calc R . .
C42 C 0.1391(3) 0.94170(6) 0.2685(4) 0.1042(16) Uani 1 1 d . . .
H42 H 0.1058 0.9347 0.2306 0.125 Uiso 1 1 calc R B .
C43 C 0.1522(3) 0.96070(7) 0.2479(4) 0.1049(17) Uani 1 1 d . B .
H43 H 0.1282 0.9665 0.1953 0.126 Uiso 1 1 calc R . .
C44 C 0.2008(3) 0.97103(6) 0.3051(4) 0.0921(15) Uani 1 1 d . . .
H44 H 0.2094 0.9839 0.2911 0.111 Uiso 1 1 calc R B .
C45 C 0.2367(2) 0.96249(5) 0.3830(4) 0.0731(12) Uani 1 1 d . B .
H45 H 0.2689 0.9697 0.4217 0.088 Uiso 1 1 calc R . .
C46 C 0.3408(2) 0.83571(5) 0.6679(3) 0.0608(10) Uani 1 1 d . B .
C47 C 0.2829(7) 0.84150(14) 0.7452(10) 0.074(3) Uani 0.88(2) 1 d P B 1
H47A H 0.2355 0.8434 0.7140 0.112 Uiso 0.88(2) 1 calc PR B 1
H47B H 0.2982 0.8532 0.7764 0.112 Uiso 0.88(2) 1 calc PR B 1
H47C H 0.2788 0.8316 0.7937 0.112 Uiso 0.88(2) 1 calc PR B 1
C48 C 0.4165(5) 0.83360(19) 0.7191(8) 0.081(3) Uani 0.88(2) 1 d P B 1
H48A H 0.4117 0.8251 0.7742 0.122 Uiso 0.88(2) 1 calc PR B 1
H48B H 0.4330 0.8459 0.7417 0.122 Uiso 0.88(2) 1 calc PR B 1
H48C H 0.4521 0.8285 0.6735 0.122 Uiso 0.88(2) 1 calc PR B 1
C49 C 0.3174(8) 0.81586(12) 0.6279(7) 0.082(3) Uani 0.88(2) 1 d P B 1
H49A H 0.3523 0.8118 0.5787 0.124 Uiso 0.88(2) 1 calc PR B 1
H49B H 0.2686 0.8167 0.5995 0.124 Uiso 0.88(2) 1 calc PR B 1
H49C H 0.3168 0.8067 0.6808 0.124 Uiso 0.88(2) 1 calc PR B 1
C47' C 0.261(4) 0.8366(13) 0.707(6) 0.074(18) Uani 0.12(2) 1 d P B 2
H47D H 0.2542 0.8269 0.7566 0.111 Uiso 0.12(2) 1 calc PR B 2
H47E H 0.2266 0.8344 0.6543 0.111 Uiso 0.12(2) 1 calc PR B 2
H47F H 0.2518 0.8489 0.7356 0.111 Uiso 0.12(2) 1 calc PR B 2
C48' C 0.396(4) 0.8424(8) 0.748(5) 0.070(16) Uani 0.12(2) 1 d P B 2
H48D H 0.3978 0.8330 0.7997 0.105 Uiso 0.12(2) 1 calc PR B 2
H48E H 0.3795 0.8544 0.7748 0.105 Uiso 0.12(2) 1 calc PR B 2
H48F H 0.4445 0.8439 0.7199 0.105 Uiso 0.12(2) 1 calc PR B 2
C49' C 0.362(5) 0.8155(8) 0.634(5) 0.070(17) Uani 0.12(2) 1 d P B 2
H49D H 0.3591 0.8068 0.6886 0.105 Uiso 0.12(2) 1 calc PR B 2
H49E H 0.4121 0.8156 0.6089 0.105 Uiso 0.12(2) 1 calc PR B 2
H49F H 0.3286 0.8114 0.5832 0.105 Uiso 0.12(2) 1 calc PR B 2
C50 C 0.3999(3) 0.93653(5) 0.1326(4) 0.0702(11) Uani 1 1 d . . .
C51 C 0.4730(6) 0.93268(10) 0.0784(8) 0.115(4) Uani 0.782(15) 1 d P B 1
H51A H 0.4718 0.9201 0.0502 0.173 Uiso 0.782(15) 1 calc PR B 1
H51B H 0.5138 0.9336 0.1238 0.173 Uiso 0.782(15) 1 calc PR B 1
H51C H 0.4794 0.9420 0.0271 0.173 Uiso 0.782(15) 1 calc PR B 1
C52 C 0.4062(7) 0.95654(10) 0.1786(6) 0.110(4) Uani 0.782(15) 1 d P B 1
H52A H 0.4228 0.9655 0.1297 0.165 Uiso 0.782(15) 1 calc PR B 1
H52B H 0.4414 0.9562 0.2318 0.165 Uiso 0.782(15) 1 calc PR B 1
H52C H 0.3584 0.9604 0.2031 0.165 Uiso 0.782(15) 1 calc PR B 1
C53 C 0.3367(5) 0.93648(14) 0.0593(7) 0.125(5) Uani 0.782(15) 1 d P B 1
H53A H 0.3444 0.9465 0.0118 0.187 Uiso 0.782(15) 1 calc PR B 1
H53B H 0.2905 0.9386 0.0932 0.187 Uiso 0.782(15) 1 calc PR B 1
H53C H 0.3349 0.9243 0.0265 0.187 Uiso 0.782(15) 1 calc PR B 1
C54 C 0.00(4) 0.009(8) 0.45(6) 0.26(12) Uani 0.30(2) 1 d P A -1
H54 H -0.0266 0.0195 0.4858 0.311 Uiso 0.30(2) 1 calc PR A -1
C51' C 0.3265(15) 0.9513(4) 0.127(2) 0.108(13) Uani 0.218(15) 1 d P B 2
H51D H 0.3326 0.9600 0.0725 0.162 Uiso 0.218(15) 1 calc PR B 2
H51E H 0.3230 0.9585 0.1869 0.162 Uiso 0.218(15) 1 calc PR B 2
H51F H 0.2819 0.9439 0.1179 0.162 Uiso 0.218(15) 1 calc PR B 2
C52' C 0.411(2) 0.9294(4) 0.029(2) 0.108(12) Uani 0.218(15) 1 d P B 2
H52D H 0.3696 0.9218 0.0100 0.162 Uiso 0.218(15) 1 calc PR B 2
H52E H 0.4560 0.9219 0.0266 0.162 Uiso 0.218(15) 1 calc PR B 2
H52F H 0.4162 0.9402 -0.0143 0.162 Uiso 0.218(15) 1 calc PR B 2
C53' C 0.464(2) 0.9495(4) 0.168(2) 0.105(11) Uani 0.218(15) 1 d P B 2
H53D H 0.5093 0.9421 0.1731 0.158 Uiso 0.218(15) 1 calc PR B 2
H53E H 0.4523 0.9548 0.2313 0.158 Uiso 0.218(15) 1 calc PR B 2
H53F H 0.4717 0.9598 0.1218 0.158 Uiso 0.218(15) 1 calc PR B 2
C54' C 0.01(15) 0.00(4) 0.44(9) 0.3(5) Uani 0.20(2) 1 d P A -2
H54' H -0.0322 0.0045 0.4752 0.315 Uiso 0.20(2) 1 calc PR A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C54 1.8(8) . ?
Cl2 C54 1.7(7) . ?
Cl3 C54 1.7(6) . ?
Cl1' C54' 2(3) . ?
Cl2' C54' 2(3) . ?
Cl3' C54' 1.7(10) . ?
O1 C1 1.395(4) . ?
O1 C4 1.409(4) . ?
O2 C30 1.385(15) . ?
O2 C33 1.433(12) . ?
O2' C30' 1.40(8) . ?
O2' C33' 1.44(5) . ?
C1 C2 1.300(5) . ?
C1 C27 1.5(2) . ?
C1 C27' 1.5(9) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9300 . ?
C3 C12 1.365(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.371(4) . ?
C5 C6 1.429(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(4) . ?
C6 C11 1.437(4) . ?
C7 C8 1.386(4) . ?
C7 C34 1.507(5) . ?
C8 C9 1.449(4) . ?
C8 C13 1.494(4) . ?
C9 C10 1.402(4) . ?
C9 C24 1.485(4) . ?
C10 C11 1.433(4) . ?
C10 C40 1.503(5) . ?
C11 C12 1.416(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(4) . ?
C13 C26 1.408(4) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 C46 1.540(5) . ?
C16 C17 1.412(5) . ?
C16 H16 0.9300 . ?
C17 C26 1.414(4) . ?
C17 C18 1.429(4) . ?
C18 C19 1.354(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.427(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(5) . ?
C20 C25 1.418(5) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.398(4) . ?
C22 C50 1.542(5) . ?
C23 C24 1.402(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.416(4) . ?
C25 C26 1.440(4) . ?
C27 C32 1.38(18) . ?
C27 C28 1.4(2) . ?
C28 C29 1.38(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(3) . ?
C31 C32 1.39(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27' C32' 1.4(9) . ?
C27' C28' 1.4(7) . ?
C28' C29' 1.38(17) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.38(9) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.37(13) . ?
C31' C32' 1.39(6) . ?
C31' H31' 0.9300 . ?
C32' H32' 0.9300 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34 C39 1.382(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.400(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.356(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.382(5) . ?
C40 C45 1.384(4) . ?
C41 C42 1.395(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.532(12) . ?
C46 C47' 1.53(8) . ?
C46 C49' 1.53(6) . ?
C46 C48 1.535(8) . ?
C46 C48' 1.54(6) . ?
C46 C49 1.546(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50 C52' 1.50(3) . ?
C50 C53 1.511(8) . ?
C50 C51 1.529(8) . ?
C50 C52 1.534(8) . ?
C50 C53' 1.55(3) . ?
C50 C51' 1.68(3) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C54' H54' 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C4 105.4(3) . . ?
C30 O2 C33 117.6(11) . . ?
C30' O2' C33' 117(5) . . ?
C2 C1 O1 110.3(3) . . ?
C2 C1 C27 132(8) . . ?
O1 C1 C27 118(8) . . ?
C2 C1 C27' 132(10) . . ?
O1 C1 C27' 117(10) . . ?
C27 C1 C27' 5(10) . . ?
C1 C2 C3 110.4(4) . . ?
C1 C2 H2 124.8 . . ?
C3 C2 H2 124.8 . . ?
C12 C3 C4 119.3(4) . . ?
C12 C3 C2 135.5(4) . . ?
C4 C3 C2 105.2(4) . . ?
C5 C4 C3 124.6(4) . . ?
C5 C4 O1 126.7(4) . . ?
C3 C4 O1 108.7(3) . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 C11 119.5(3) . . ?
C5 C6 C11 118.5(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C34 122.8(3) . . ?
C6 C7 C34 117.1(3) . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 C13 125.2(3) . . ?
C9 C8 C13 116.2(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C24 122.2(3) . . ?
C8 C9 C24 118.2(3) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 C40 121.7(3) . . ?
C11 C10 C40 118.8(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 C6 120.3(3) . . ?
C10 C11 C6 118.6(3) . . ?
C3 C12 C11 119.6(4) . . ?
C3 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C26 117.5(3) . . ?
C14 C13 C8 122.1(3) . . ?
C26 C13 C8 120.1(3) . . ?
C15 C14 C13 124.0(3) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 C46 120.8(3) . . ?
C16 C15 C46 122.1(3) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C26 118.9(3) . . ?
C16 C17 C18 122.0(3) . . ?
C26 C17 C18 119.1(3) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C25 119.1(3) . . ?
C21 C20 C19 122.4(4) . . ?
C25 C20 C19 118.5(3) . . ?
C22 C21 C20 122.3(4) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C50 121.2(4) . . ?
C23 C22 C50 121.4(3) . . ?
C22 C23 C24 123.0(3) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C9 122.5(3) . . ?
C25 C24 C9 118.8(3) . . ?
C24 C25 C20 119.3(3) . . ?
C24 C25 C26 120.3(3) . . ?
C20 C25 C26 120.3(3) . . ?
C13 C26 C17 120.5(3) . . ?
C13 C26 C25 120.8(3) . . ?
C17 C26 C25 118.7(3) . . ?
C32 C27 C28 118(10) . . ?
C32 C27 C1 123(10) . . ?
C28 C27 C1 119(10) . . ?
C29 C28 C27 119(8) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 121.5(12) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.5(12) . . ?
C29 C30 O2 117.0(14) . . ?
C31 C30 O2 122.5(15) . . ?
C30 C31 C32 118(3) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C27 C32 C31 122(10) . . ?
C27 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32' C27' C28' 117(10) . . ?
C32' C27' C1 140(10) . . ?
C28' C27' C1 103(10) . . ?
C29' C28' C27' 122(10) . . ?
C29' C28' H28' 119.0 . . ?
C27' C28' H28' 119.0 . . ?
C30' C29' C28' 120(8) . . ?
C30' C29' H29' 120.1 . . ?
C28' C29' H29' 120.1 . . ?
C31' C30' C29' 118(6) . . ?
C31' C30' O2' 123(6) . . ?
C29' C30' O2' 119(8) . . ?
C30' C31' C32' 122(5) . . ?
C30' C31' H31' 119.2 . . ?
C32' C31' H31' 119.2 . . ?
C27' C32' C31' 122(10) . . ?
C27' C32' H32' 119.1 . . ?
C31' C32' H32' 119.1 . . ?
O2' C33' H33D 109.5 . . ?
O2' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
O2' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C39 C34 C35 117.8(4) . . ?
C39 C34 C7 123.3(4) . . ?
C35 C34 C7 118.9(3) . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 118.6(4) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C34 122.4(4) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
C41 C40 C45 117.7(4) . . ?
C41 C40 C10 120.0(3) . . ?
C45 C40 C10 122.3(4) . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.1(4) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C47 C46 C47' 28(3) . . ?
C47 C46 C49' 128(3) . . ?
C47' C46 C49' 112(3) . . ?
C47 C46 C48 108.3(5) . . ?
C47' C46 C48 132(3) . . ?
C49' C46 C48 80(3) . . ?
C47 C46 C15 112.0(5) . . ?
C47' C46 C15 108(3) . . ?
C49' C46 C15 113(2) . . ?
C48 C46 C15 109.1(4) . . ?
C47 C46 C48' 83(3) . . ?
C47' C46 C48' 110(3) . . ?
C49' C46 C48' 109(2) . . ?
C48 C46 C48' 31(3) . . ?
C15 C46 C48' 105(2) . . ?
C47 C46 C49 107.1(5) . . ?
C47' C46 C49 84(3) . . ?
C49' C46 C49 30(3) . . ?
C48 C46 C49 108.3(4) . . ?
C15 C46 C49 111.9(5) . . ?
C48' C46 C49 134(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
C46 C47' H47D 109.5 . . ?
C46 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C46 C48' H48D 109.5 . . ?
C46 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C46 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C46 C49' H49D 109.5 . . ?
C46 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C46 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C52' C50 C53 59.1(14) . . ?
C52' C50 C51 51.2(14) . . ?
C53 C50 C51 109.1(6) . . ?
C52' C50 C52 132.1(10) . . ?
C53 C50 C52 109.1(6) . . ?
C51 C50 C52 107.1(5) . . ?
C52' C50 C22 116.0(10) . . ?
C53 C50 C22 108.6(4) . . ?
C51 C50 C22 111.3(4) . . ?
C52 C50 C22 111.7(4) . . ?
C52' C50 C53' 112.4(18) . . ?
C53 C50 C53' 140.3(11) . . ?
C51 C50 C53' 67.1(14) . . ?
C52 C50 C53' 44.3(13) . . ?
C22 C50 C53' 109.2(11) . . ?
C52' C50 C51' 105.5(15) . . ?
C53 C50 C51' 51.6(11) . . ?
C51 C50 C51' 139.6(8) . . ?
C52 C50 C51' 61.1(11) . . ?
C22 C50 C51' 108.8(8) . . ?
C53' C50 C51' 104.0(15) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
Cl2 C54 Cl3 109(10) . . ?
Cl2 C54 Cl1 95(10) . . ?
Cl3 C54 Cl1 105(10) . . ?
Cl2 C54 H54 115.2 . . ?
Cl3 C54 H54 115.1 . . ?
Cl1 C54 H54 115.2 . . ?
C50 C51' H51D 109.5 . . ?
C50 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50 C52' H52D 109.5 . . ?
C50 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C50 C53' H53D 109.5 . . ?
C50 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C50 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
Cl1' C54' Cl2' 96(10) . . ?
Cl1' C54' Cl3' 109(10) . . ?
Cl2' C54' Cl3' 102(10) . . ?
Cl1' C54' H54' 115.9 . . ?
Cl2' C54' H54' 115.9 . . ?
Cl3' C54' H54' 115.9 . . ?

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
C4 O1 C1 C2 -1.9(4) . . . . ?
C4 O1 C1 C27 179(9) . . . . ?
C4 O1 C1 C27' 174(32) . . . . ?
O1 C1 C2 C3 1.2(5) . . . . ?
C27 C1 C2 C3 -180(11) . . . . ?
C27' C1 C2 C3 -174(38) . . . . ?
C1 C2 C3 C12 -178.1(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C12 C3 C4 C5 -4.1(6) . . . . ?
C2 C3 C4 C5 177.3(3) . . . . ?
C12 C3 C4 O1 177.3(3) . . . . ?
C2 C3 C4 O1 -1.2(4) . . . . ?
C1 O1 C4 C5 -176.7(3) . . . . ?
C1 O1 C4 C3 1.9(4) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
O1 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C7 -170.7(3) . . . . ?
C4 C5 C6 C11 6.2(5) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
C11 C6 C7 C8 4.4(5) . . . . ?
C5 C6 C7 C34 0.7(5) . . . . ?
C11 C6 C7 C34 -176.1(3) . . . . ?
C6 C7 C8 C9 14.1(5) . . . . ?
C34 C7 C8 C9 -165.4(3) . . . . ?
C6 C7 C8 C13 -161.7(3) . . . . ?
C34 C7 C8 C13 18.9(5) . . . . ?
C7 C8 C9 C10 -23.0(5) . . . . ?
C13 C8 C9 C10 153.2(3) . . . . ?
C7 C8 C9 C24 156.2(3) . . . . ?
C13 C8 C9 C24 -27.6(4) . . . . ?
C8 C9 C10 C11 12.8(4) . . . . ?
C24 C9 C10 C11 -166.4(3) . . . . ?
C8 C9 C10 C40 -161.9(3) . . . . ?
C24 C9 C10 C40 18.9(5) . . . . ?
C9 C10 C11 C12 -176.5(3) . . . . ?
C40 C10 C11 C12 -1.6(5) . . . . ?
C9 C10 C11 C6 5.6(5) . . . . ?
C40 C10 C11 C6 -179.5(3) . . . . ?
C7 C6 C11 C12 167.7(3) . . . . ?
C5 C6 C11 C12 -9.3(5) . . . . ?
C7 C6 C11 C10 -14.4(5) . . . . ?
C5 C6 C11 C10 168.6(3) . . . . ?
C4 C3 C12 C11 0.9(6) . . . . ?
C2 C3 C12 C11 178.9(4) . . . . ?
C10 C11 C12 C3 -172.1(3) . . . . ?
C6 C11 C12 C3 5.7(5) . . . . ?
C7 C8 C13 C14 18.1(5) . . . . ?
C9 C8 C13 C14 -157.8(3) . . . . ?
C7 C8 C13 C26 -168.5(3) . . . . ?
C9 C8 C13 C26 15.7(4) . . . . ?
C26 C13 C14 C15 2.9(5) . . . . ?
C8 C13 C14 C15 176.5(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C13 C14 C15 C46 179.0(3) . . . . ?
C14 C15 C16 C17 -2.1(5) . . . . ?
C46 C15 C16 C17 179.6(3) . . . . ?
C15 C16 C17 C26 -0.1(5) . . . . ?
C15 C16 C17 C18 179.1(3) . . . . ?
C16 C17 C18 C19 -175.8(3) . . . . ?
C26 C17 C18 C19 3.4(5) . . . . ?
C17 C18 C19 C20 -4.7(6) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C18 C19 C20 C25 -0.8(5) . . . . ?
C25 C20 C21 C22 -0.2(5) . . . . ?
C19 C20 C21 C22 -179.2(3) . . . . ?
C20 C21 C22 C23 -4.1(5) . . . . ?
C20 C21 C22 C50 178.2(4) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C50 C22 C23 C24 179.3(3) . . . . ?
C22 C23 C24 C25 5.0(5) . . . . ?
C22 C23 C24 C9 177.9(3) . . . . ?
C10 C9 C24 C23 28.7(5) . . . . ?
C8 C9 C24 C23 -150.5(3) . . . . ?
C10 C9 C24 C25 -158.4(3) . . . . ?
C8 C9 C24 C25 22.4(5) . . . . ?
C23 C24 C25 C20 -9.3(5) . . . . ?
C9 C24 C25 C20 177.6(3) . . . . ?
C23 C24 C25 C26 169.2(3) . . . . ?
C9 C24 C25 C26 -3.9(5) . . . . ?
C21 C20 C25 C24 7.1(5) . . . . ?
C19 C20 C25 C24 -174.0(3) . . . . ?
C21 C20 C25 C26 -171.5(3) . . . . ?
C19 C20 C25 C26 7.5(5) . . . . ?
C14 C13 C26 C17 -5.1(5) . . . . ?
C8 C13 C26 C17 -178.8(3) . . . . ?
C14 C13 C26 C25 176.2(3) . . . . ?
C8 C13 C26 C25 2.4(5) . . . . ?
C16 C17 C26 C13 3.8(5) . . . . ?
C18 C17 C26 C13 -175.4(3) . . . . ?
C16 C17 C26 C25 -177.4(3) . . . . ?
C18 C17 C26 C25 3.4(5) . . . . ?
C24 C25 C26 C13 -8.5(5) . . . . ?
C20 C25 C26 C13 170.0(3) . . . . ?
C24 C25 C26 C17 172.7(3) . . . . ?
C20 C25 C26 C17 -8.8(5) . . . . ?
C2 C1 C27 C32 5(22) . . . . ?
O1 C1 C27 C32 -176(11) . . . . ?
C27' C1 C27 C32 -90(100) . . . . ?
C2 C1 C27 C28 -176(6) . . . . ?
O1 C1 C27 C28 3(18) . . . . ?
C27' C1 C27 C28 90(100) . . . . ?
C32 C27 C28 C29 -1(18) . . . . ?
C1 C27 C28 C29 -180(9) . . . . ?
C27 C28 C29 C30 0(9) . . . . ?
C28 C29 C30 C31 0.7(19) . . . . ?
C28 C29 C30 O2 -179.9(11) . . . . ?
C33 O2 C30 C29 171.1(9) . . . . ?
C33 O2 C30 C31 -10(2) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
O2 C30 C31 C32 -179(2) . . . . ?
C28 C27 C32 C31 1(20) . . . . ?
C1 C27 C32 C31 -179(10) . . . . ?
C30 C31 C32 C27 -1(11) . . . . ?
C2 C1 C27' C32' 170(61) . . . . ?
O1 C1 C27' C32' -5(100) . . . . ?
C27 C1 C27' C32' -101(100) . . . . ?
C2 C1 C27' C28' -9(64) . . . . ?
O1 C1 C27' C28' 176(25) . . . . ?
C27 C1 C27' C28' 80(100) . . . . ?
C32' C27' C28' C29' 1(73) . . . . ?
C1 C27' C28' C29' 180(20) . . . . ?
C27' C28' C29' C30' 0(41) . . . . ?
C28' C29' C30' C31' 1(15) . . . . ?
C28' C29' C30' O2' 180(9) . . . . ?
C33' O2' C30' C31' 3(11) . . . . ?
C33' O2' C30' C29' -176(7) . . . . ?
C29' C30' C31' C32' -2(13) . . . . ?
O2' C30' C31' C32' 179(6) . . . . ?
C28' C27' C32' C31' -1(71) . . . . ?
C1 C27' C32' C31' 180(65) . . . . ?
C30' C31' C32' C27' 2(39) . . . . ?
C8 C7 C34 C39 -112.7(4) . . . . ?
C6 C7 C34 C39 67.8(4) . . . . ?
C8 C7 C34 C35 68.8(5) . . . . ?
C6 C7 C34 C35 -110.7(4) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C7 C34 C35 C36 179.9(3) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C35 C36 C37 C38 0.6(7) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C37 C38 C39 C34 1.3(6) . . . . ?
C35 C34 C39 C38 -1.6(5) . . . . ?
C7 C34 C39 C38 179.9(3) . . . . ?
C9 C10 C40 C41 57.4(5) . . . . ?
C11 C10 C40 C41 -117.4(4) . . . . ?
C9 C10 C40 C45 -123.0(4) . . . . ?
C11 C10 C40 C45 62.2(5) . . . . ?
C45 C40 C41 C42 0.6(6) . . . . ?
C10 C40 C41 C42 -179.7(4) . . . . ?
C40 C41 C42 C43 0.4(7) . . . . ?
C41 C42 C43 C44 -0.8(7) . . . . ?
C42 C43 C44 C45 0.1(8) . . . . ?
C43 C44 C45 C40 0.9(7) . . . . ?
C41 C40 C45 C44 -1.3(6) . . . . ?
C10 C40 C45 C44 179.1(4) . . . . ?
C14 C15 C46 C47 33.2(7) . . . . ?
C16 C15 C46 C47 -148.6(6) . . . . ?
C14 C15 C46 C47' 62(4) . . . . ?
C16 C15 C46 C47' -119(4) . . . . ?
C14 C15 C46 C49' -174(4) . . . . ?
C16 C15 C46 C49' 5(4) . . . . ?
C14 C15 C46 C48 -86.8(7) . . . . ?
C16 C15 C46 C48 91.5(7) . . . . ?
C14 C15 C46 C48' -55(3) . . . . ?
C16 C15 C46 C48' 123(3) . . . . ?
C14 C15 C46 C49 153.4(6) . . . . ?
C16 C15 C46 C49 -28.4(7) . . . . ?
C21 C22 C50 C52' 14.2(19) . . . . ?
C23 C22 C50 C52' -163.3(19) . . . . ?
C21 C22 C50 C53 78.3(7) . . . . ?
C23 C22 C50 C53 -99.3(7) . . . . ?
C21 C22 C50 C51 -41.8(7) . . . . ?
C23 C22 C50 C51 140.6(6) . . . . ?
C21 C22 C50 C52 -161.4(6) . . . . ?
C23 C22 C50 C52 21.0(8) . . . . ?
C21 C22 C50 C53' -114.0(18) . . . . ?
C23 C22 C50 C53' 68.4(18) . . . . ?
C21 C22 C50 C51' 133.0(15) . . . . ?
C23 C22 C50 C51' -44.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.028
####################################################################### 
# 
# 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_180712c
_database_code_depnum_ccdc_archive 'CCDC 1855972'
loop_
_audit_author_name
_audit_author_address
'Jinchong Xiao'
;the Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H41 F O'
_chemical_formula_sum            'C52 H41 F O'
_chemical_formula_weight         700.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.0001(19)
_cell_length_b                   7.8680(7)
_cell_length_c                   27.690(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.364(3)
_cell_angle_gamma                90.00
_cell_volume                     3991.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1236
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.232

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ,
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18507
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_sigmaI/netI    0.1846
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7056
_reflns_number_gt                2290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7056
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2571
_refine_ls_R_factor_gt           0.1393
_refine_ls_wR_factor_ref         0.3836
_refine_ls_wR_factor_gt          0.3505
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.0150(5) 0.1453(17) -0.0596(8) 0.139(7) Uani 0.72(3) 1 d P A 1
F1' F -0.0193(13) 0.229(5) -0.107(2) 0.138(19) Uani 0.28(3) 1 d P A 2
O1 O 0.3238(3) 0.2273(8) -0.0688(3) 0.099(2) Uani 1 1 d . A .
C1 C 0.2839(4) 0.2408(10) -0.0329(3) 0.065(2) Uani 1 1 d . . .
C2 C 0.3291(3) 0.2561(8) 0.0131(2) 0.0326(15) Uani 1 1 d . A .
H2 H 0.3148 0.2642 0.0426 0.039 Uiso 1 1 calc R . .
C3 C 0.3999(4) 0.2580(9) 0.0095(3) 0.0489(18) Uani 1 1 d . . .
C4 C 0.3997(3) 0.2349(9) -0.0416(3) 0.0459(17) Uani 1 1 d . A .
C5 C 0.4623(3) 0.2255(9) -0.0560(2) 0.0493(18) Uani 1 1 d . . .
H5 H 0.4607 0.2073 -0.0894 0.059 Uiso 1 1 calc R A .
C6 C 0.5311(3) 0.2434(8) -0.0195(2) 0.0457(17) Uani 1 1 d . A .
C7 C 0.5995(3) 0.2486(9) -0.0330(2) 0.0467(18) Uani 1 1 d . . .
C8 C 0.6655(3) 0.2655(9) 0.0034(2) 0.0487(18) Uani 1 1 d . A .
C9 C 0.6668(3) 0.2464(8) 0.0562(2) 0.0434(17) Uani 1 1 d . . .
C10 C 0.6019(4) 0.2567(9) 0.0705(2) 0.0485(18) Uani 1 1 d . A .
C11 C 0.5331(3) 0.2590(8) 0.0322(2) 0.0455(17) Uani 1 1 d . . .
C12 C 0.4626(4) 0.2693(9) 0.0456(3) 0.0523(19) Uani 1 1 d . A .
H12 H 0.4620 0.2835 0.0788 0.063 Uiso 1 1 calc R . .
C13 C 0.7362(3) 0.3163(9) -0.0084(3) 0.0487(18) Uani 1 1 d . . .
C14 C 0.7382(4) 0.3916(9) -0.0538(3) 0.056(2) Uani 1 1 d . A .
H14 H 0.6941 0.4119 -0.0774 0.068 Uiso 1 1 calc R . .
C15 C 0.8024(4) 0.4378(10) -0.0656(3) 0.059(2) Uani 1 1 d . . .
C16 C 0.8669(4) 0.4047(10) -0.0303(3) 0.064(2) Uani 1 1 d . A .
H16 H 0.9106 0.4262 -0.0384 0.077 Uiso 1 1 calc R . .
C17 C 0.8697(4) 0.3398(10) 0.0174(3) 0.059(2) Uani 1 1 d . . .
C18 C 0.9376(4) 0.3057(12) 0.0542(3) 0.071(2) Uani 1 1 d . A .
H18 H 0.9815 0.3299 0.0468 0.085 Uiso 1 1 calc R . .
C19 C 0.9385(4) 0.2390(11) 0.0993(3) 0.073(2) Uani 1 1 d . . .
H19 H 0.9831 0.2174 0.1223 0.088 Uiso 1 1 calc R A .
C20 C 0.8724(4) 0.2009(10) 0.1127(3) 0.059(2) Uani 1 1 d . A .
C21 C 0.8743(5) 0.1283(11) 0.1591(3) 0.069(2) Uani 1 1 d . . .
H21 H 0.9194 0.1071 0.1815 0.082 Uiso 1 1 calc R A .
C22 C 0.8103(5) 0.0858(11) 0.1733(3) 0.071(2) Uani 1 1 d . A .
C23 C 0.7432(4) 0.1251(10) 0.1388(2) 0.055(2) Uani 1 1 d . . .
H23 H 0.7002 0.0986 0.1473 0.066 Uiso 1 1 calc R A .
C24 C 0.7381(3) 0.2033(9) 0.0917(2) 0.0452(18) Uani 1 1 d . A .
C25 C 0.8044(3) 0.2327(9) 0.0785(2) 0.0509(19) Uani 1 1 d . . .
C26 C 0.8022(3) 0.2941(9) 0.0292(2) 0.0475(19) Uani 1 1 d . A .
C27 C 0.206(6) 0.218(11) -0.039(3) 0.073(16) Uani 0.72(3) 1 d P A 1
C28 C 0.157(2) 0.275(4) -0.0817(16) 0.086(9) Uani 0.72(3) 1 d P A 1
H28 H 0.1733 0.3293 -0.1064 0.103 Uiso 0.72(3) 1 calc PR A 1
C29 C 0.082(2) 0.251(9) -0.088(3) 0.093(18) Uani 0.72(3) 1 d P A 1
H29 H 0.0498 0.2888 -0.1178 0.111 Uiso 0.72(3) 1 calc PR A 1
C30 C 0.056(2) 0.173(6) -0.052(3) 0.094(12) Uani 0.72(3) 1 d P A 1
C31 C 0.1053(12) 0.115(3) -0.0091(11) 0.098(7) Uani 0.72(3) 1 d P A 1
H31 H 0.0887 0.0603 0.0155 0.118 Uiso 0.72(3) 1 calc PR A 1
C32 C 0.179(2) 0.139(5) -0.0028(10) 0.085(8) Uani 0.72(3) 1 d P A 1
H32 H 0.2118 0.1013 0.0266 0.102 Uiso 0.72(3) 1 calc PR A 1
C27' C 0.205(14) 0.25(3) -0.056(7) 0.07(4) Uani 0.28(3) 1 d P A 2
C28' C 0.170(6) 0.322(12) -0.101(4) 0.09(2) Uani 0.28(3) 1 d P A 2
H28' H 0.1969 0.3768 -0.1201 0.103 Uiso 0.28(3) 1 calc PR A 2
C29' C 0.095(3) 0.316(8) -0.118(3) 0.094(18) Uani 0.28(3) 1 d P A 2
H29' H 0.0712 0.3671 -0.1484 0.113 Uiso 0.28(3) 1 calc PR A 2
C30' C 0.054(7) 0.24(2) -0.090(7) 0.09(3) Uani 0.28(3) 1 d P A 2
C31' C 0.088(4) 0.160(15) -0.045(6) 0.09(4) Uani 0.28(3) 1 d P A 2
H31' H 0.0612 0.1054 -0.0262 0.109 Uiso 0.28(3) 1 calc PR A 2
C32' C 0.164(6) 0.167(13) -0.029(3) 0.08(3) Uani 0.28(3) 1 d P A 2
H32' H 0.1872 0.1161 0.0017 0.100 Uiso 0.28(3) 1 calc PR A 2
C33 C 0.5943(3) 0.2230(9) -0.0877(2) 0.0455(18) Uani 1 1 d . A .
C34 C 0.6253(4) 0.0781(10) -0.1032(3) 0.056(2) Uani 1 1 d . . .
H34 H 0.6487 -0.0011 -0.0795 0.067 Uiso 1 1 calc R A .
C35 C 0.6217(4) 0.0498(11) -0.1538(3) 0.066(2) Uani 1 1 d . A .
H35 H 0.6441 -0.0454 -0.1630 0.079 Uiso 1 1 calc R . .
C36 C 0.5848(4) 0.1631(12) -0.1902(3) 0.068(2) Uani 1 1 d . . .
H36 H 0.5810 0.1439 -0.2239 0.081 Uiso 1 1 calc R A .
C37 C 0.5534(4) 0.3070(11) -0.1748(3) 0.062(2) Uani 1 1 d . A .
H37 H 0.5286 0.3846 -0.1986 0.075 Uiso 1 1 calc R . .
C38 C 0.5585(4) 0.3351(10) -0.1260(3) 0.058(2) Uani 1 1 d . . .
H38 H 0.5375 0.4330 -0.1172 0.070 Uiso 1 1 calc R A .
C39 C 0.5993(4) 0.2800(9) 0.1247(2) 0.0466(18) Uani 1 1 d . . .
C40 C 0.5655(4) 0.1643(11) 0.1496(3) 0.061(2) Uani 1 1 d . A .
H40 H 0.5459 0.0639 0.1340 0.074 Uiso 1 1 calc R . .
C41 C 0.5615(4) 0.2005(12) 0.1981(3) 0.075(3) Uani 1 1 d . . .
H41 H 0.5368 0.1246 0.2135 0.090 Uiso 1 1 calc R A .
C42 C 0.5913(5) 0.3389(13) 0.2237(3) 0.077(3) Uani 1 1 d . A .
H42 H 0.5889 0.3570 0.2564 0.092 Uiso 1 1 calc R . .
C43 C 0.6267(4) 0.4570(11) 0.1993(3) 0.066(2) Uani 1 1 d . . .
H43 H 0.6477 0.5545 0.2161 0.080 Uiso 1 1 calc R A .
C44 C 0.6302(4) 0.4285(10) 0.1511(3) 0.057(2) Uani 1 1 d . A .
H44 H 0.6531 0.5077 0.1355 0.069 Uiso 1 1 calc R . .
C45 C 0.8005(4) 0.5145(12) -0.1176(3) 0.067(2) Uani 1 1 d . A .
C46 C 0.7831(10) 0.371(2) -0.1556(4) 0.105(7) Uani 0.75(2) 1 d P A 1
H46A H 0.8174 0.2804 -0.1448 0.158 Uiso 0.75(2) 1 calc PR A 1
H46B H 0.7863 0.4124 -0.1876 0.158 Uiso 0.75(2) 1 calc PR A 1
H46C H 0.7346 0.3304 -0.1583 0.158 Uiso 0.75(2) 1 calc PR A 1
C47 C 0.8721(15) 0.597(4) -0.1198(10) 0.107(9) Uani 0.75(2) 1 d P A 1
H47A H 0.8849 0.6841 -0.0948 0.161 Uiso 0.75(2) 1 calc PR A 1
H47B H 0.8666 0.6459 -0.1524 0.161 Uiso 0.75(2) 1 calc PR A 1
H47C H 0.9099 0.5123 -0.1137 0.161 Uiso 0.75(2) 1 calc PR A 1
C48 C 0.7374(14) 0.647(3) -0.1318(8) 0.102(7) Uani 0.75(2) 1 d P A 1
H48A H 0.6918 0.5920 -0.1331 0.152 Uiso 0.75(2) 1 calc PR A 1
H48B H 0.7356 0.6954 -0.1639 0.152 Uiso 0.75(2) 1 calc PR A 1
H48C H 0.7458 0.7355 -0.1070 0.152 Uiso 0.75(2) 1 calc PR A 1
C46' C 0.855(3) 0.434(8) -0.1431(15) 0.11(2) Uani 0.25(2) 1 d P A 2
H46D H 0.9021 0.4855 -0.1304 0.168 Uiso 0.25(2) 1 calc PR A 2
H46E H 0.8386 0.4515 -0.1786 0.168 Uiso 0.25(2) 1 calc PR A 2
H46F H 0.8586 0.3141 -0.1361 0.168 Uiso 0.25(2) 1 calc PR A 2
C47' C 0.728(4) 0.572(11) -0.153(2) 0.10(3) Uani 0.25(2) 1 d P A 2
H47D H 0.7070 0.4807 -0.1749 0.153 Uiso 0.25(2) 1 calc PR A 2
H47E H 0.7364 0.6676 -0.1723 0.153 Uiso 0.25(2) 1 calc PR A 2
H47F H 0.6951 0.6052 -0.1335 0.153 Uiso 0.25(2) 1 calc PR A 2
C48' C 0.851(4) 0.671(9) -0.109(3) 0.078(19) Uani 0.25(2) 1 d P A 2
H48D H 0.8229 0.7701 -0.1059 0.116 Uiso 0.25(2) 1 calc PR A 2
H48E H 0.8706 0.6847 -0.1375 0.116 Uiso 0.25(2) 1 calc PR A 2
H48F H 0.8895 0.6555 -0.0795 0.116 Uiso 0.25(2) 1 calc PR A 2
C49 C 0.8130(5) 0.0001(14) 0.2236(3) 0.075(3) Uani 1 1 d . . .
C50 C 0.7563(17) -0.147(3) 0.2168(7) 0.129(11) Uani 0.66(4) 1 d P A 1
H50A H 0.7408 -0.1602 0.2469 0.194 Uiso 0.66(4) 1 calc PR A 1
H50B H 0.7784 -0.2513 0.2099 0.194 Uiso 0.66(4) 1 calc PR A 1
H50C H 0.7149 -0.1215 0.1893 0.194 Uiso 0.66(4) 1 calc PR A 1
C51 C 0.8876(12) -0.068(5) 0.2515(8) 0.123(12) Uani 0.66(4) 1 d P A 1
H51A H 0.8919 -0.0686 0.2868 0.185 Uiso 0.66(4) 1 calc PR A 1
H51B H 0.9250 0.0026 0.2447 0.185 Uiso 0.66(4) 1 calc PR A 1
H51C H 0.8931 -0.1822 0.2406 0.185 Uiso 0.66(4) 1 calc PR A 1
C52 C 0.7852(15) 0.127(3) 0.2568(6) 0.111(8) Uani 0.66(4) 1 d P A 1
H52A H 0.7395 0.1737 0.2382 0.166 Uiso 0.66(4) 1 calc PR A 1
H52B H 0.8202 0.2165 0.2671 0.166 Uiso 0.66(4) 1 calc PR A 1
H52C H 0.7788 0.0689 0.2858 0.166 Uiso 0.66(4) 1 calc PR A 1
C50' C 0.744(2) 0.008(7) 0.2396(15) 0.11(2) Uani 0.34(4) 1 d P A 2
H50D H 0.7459 -0.0739 0.2655 0.170 Uiso 0.34(4) 1 calc PR A 2
H50E H 0.7035 -0.0155 0.2115 0.170 Uiso 0.34(4) 1 calc PR A 2
H50F H 0.7389 0.1201 0.2522 0.170 Uiso 0.34(4) 1 calc PR A 2
C51' C 0.819(3) -0.195(5) 0.2175(13) 0.108(17) Uani 0.34(4) 1 d P A 2
H51D H 0.7979 -0.2523 0.2410 0.162 Uiso 0.34(4) 1 calc PR A 2
H51E H 0.8694 -0.2267 0.2237 0.162 Uiso 0.34(4) 1 calc PR A 2
H51F H 0.7932 -0.2274 0.1840 0.162 Uiso 0.34(4) 1 calc PR A 2
C52' C 0.890(2) 0.069(8) 0.2645(14) 0.111(16) Uani 0.34(4) 1 d P A 2
H52D H 0.8872 0.1894 0.2687 0.166 Uiso 0.34(4) 1 calc PR A 2
H52E H 0.9312 0.0427 0.2518 0.166 Uiso 0.34(4) 1 calc PR A 2
H52F H 0.8956 0.0132 0.2961 0.166 Uiso 0.34(4) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C30 1.33(4) . ?
F1' C30' 1.35(14) . ?
O1 C1 1.403(9) . ?
O1 C4 1.441(8) . ?
C1 C2 1.339(9) . ?
C1 C27 1.46(10) . ?
C1 C27' 1.5(3) . ?
C2 C3 1.374(8) . ?
C2 H2 0.9300 . ?
C3 C12 1.340(9) . ?
C3 C4 1.426(9) . ?
C4 C5 1.353(9) . ?
C5 C6 1.430(8) . ?
C5 H5 0.9300 . ?
C6 C11 1.427(9) . ?
C6 C7 1.445(9) . ?
C7 C8 1.392(8) . ?
C7 C33 1.504(9) . ?
C8 C9 1.464(9) . ?
C8 C13 1.518(9) . ?
C9 C10 1.394(8) . ?
C9 C24 1.486(8) . ?
C10 C11 1.450(9) . ?
C10 C39 1.526(9) . ?
C11 C12 1.484(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(9) . ?
C13 C26 1.412(8) . ?
C14 C15 1.392(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(9) . ?
C15 C45 1.555(10) . ?
C16 C17 1.403(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.442(9) . ?
C17 C26 1.451(9) . ?
C18 C19 1.351(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.432(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(10) . ?
C20 C25 1.407(9) . ?
C21 C22 1.414(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.410(9) . ?
C22 C49 1.537(11) . ?
C23 C24 1.422(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.422(9) . ?
C25 C26 1.438(9) . ?
C27 C28 1.38(10) . ?
C27 C32 1.38(8) . ?
C28 C29 1.38(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.38(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(6) . ?
C31 C32 1.38(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C27' C28' 1.4(2) . ?
C27' C32' 1.4(2) . ?
C28' C29' 1.38(13) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.4(2) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.4(3) . ?
C31' C32' 1.38(13) . ?
C31' H31' 0.9300 . ?
C32' H32' 0.9300 . ?
C33 C34 1.402(9) . ?
C33 C38 1.408(9) . ?
C34 C35 1.402(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.399(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.347(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.396(9) . ?
C39 C44 1.420(9) . ?
C40 C41 1.393(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.341(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.420(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.516(15) . ?
C45 C47 1.52(3) . ?
C45 C47' 1.53(6) . ?
C45 C48' 1.53(7) . ?
C45 C46' 1.54(5) . ?
C45 C48 1.56(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49 C50' 1.49(4) . ?
C49 C51 1.52(2) . ?
C49 C52 1.54(2) . ?
C49 C51' 1.55(4) . ?
C49 C50 1.56(3) . ?
C49 C52' 1.68(4) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?

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
C1 O1 C4 106.3(6) . . ?
C2 C1 O1 110.4(6) . . ?
C2 C1 C27 120(3) . . ?
O1 C1 C27 129(3) . . ?
C2 C1 C27' 137(7) . . ?
O1 C1 C27' 112(7) . . ?
C27 C1 C27' 21(8) . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
C12 C3 C2 129.9(7) . . ?
C12 C3 C4 121.0(7) . . ?
C2 C3 C4 108.9(6) . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 O1 133.0(7) . . ?
C3 C4 O1 105.2(6) . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C11 C6 C5 119.6(6) . . ?
C11 C6 C7 118.0(6) . . ?
C5 C6 C7 122.4(6) . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 C33 123.2(6) . . ?
C6 C7 C33 115.7(5) . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 C13 123.3(6) . . ?
C9 C8 C13 117.3(6) . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 C24 123.0(6) . . ?
C8 C9 C24 117.1(6) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C39 123.3(6) . . ?
C11 C10 C39 117.4(6) . . ?
C6 C11 C10 120.9(6) . . ?
C6 C11 C12 118.0(6) . . ?
C10 C11 C12 121.1(6) . . ?
C3 C12 C11 119.6(6) . . ?
C3 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C26 119.0(6) . . ?
C14 C13 C8 122.7(6) . . ?
C26 C13 C8 118.2(6) . . ?
C15 C14 C13 123.7(7) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C16 C15 C14 117.1(7) . . ?
C16 C15 C45 121.9(7) . . ?
C14 C15 C45 120.9(7) . . ?
C15 C16 C17 122.8(7) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 122.5(7) . . ?
C16 C17 C26 119.1(6) . . ?
C18 C17 C26 118.3(7) . . ?
C19 C18 C17 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C25 119.2(7) . . ?
C21 C20 C19 120.8(7) . . ?
C25 C20 C19 119.9(7) . . ?
C20 C21 C22 122.5(7) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 116.8(7) . . ?
C23 C22 C49 121.2(8) . . ?
C21 C22 C49 122.1(7) . . ?
C22 C23 C24 123.1(7) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 117.2(6) . . ?
C23 C24 C9 122.3(6) . . ?
C25 C24 C9 120.5(6) . . ?
C20 C25 C24 121.0(7) . . ?
C20 C25 C26 119.4(6) . . ?
C24 C25 C26 119.6(6) . . ?
C13 C26 C25 122.6(6) . . ?
C13 C26 C17 118.0(6) . . ?
C25 C26 C17 119.5(6) . . ?
C28 C27 C32 118(7) . . ?
C28 C27 C1 120(5) . . ?
C32 C27 C1 122(6) . . ?
C27 C28 C29 121(5) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 121(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
F1 C30 C29 121(5) . . ?
F1 C30 C31 120(5) . . ?
C29 C30 C31 119(3) . . ?
C32 C31 C30 120(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 122(5) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C28' C27' C32' 119(10) . . ?
C28' C27' C1 127(10) . . ?
C32' C27' C1 114(10) . . ?
C27' C28' C29' 120(10) . . ?
C27' C28' H28' 120.1 . . ?
C29' C28' H28' 120.1 . . ?
C30' C29' C28' 121(7) . . ?
C30' C29' H29' 119.7 . . ?
C28' C29' H29' 119.7 . . ?
F1' C30' C31' 119(10) . . ?
F1' C30' C29' 120(10) . . ?
C31' C30' C29' 120(10) . . ?
C30' C31' C32' 119(10) . . ?
C30' C31' H31' 120.7 . . ?
C32' C31' H31' 120.7 . . ?
C27' C32' C31' 122(10) . . ?
C27' C32' H32' 119.2 . . ?
C31' C32' H32' 119.2 . . ?
C34 C33 C38 115.8(6) . . ?
C34 C33 C7 119.9(6) . . ?
C38 C33 C7 124.3(6) . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 120.3(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.2(7) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 123.0(7) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
C40 C39 C44 117.7(7) . . ?
C40 C39 C10 123.1(7) . . ?
C44 C39 C10 119.2(6) . . ?
C41 C40 C39 119.4(8) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C42 C41 C40 123.6(9) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C41 C42 C43 117.8(8) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 H42 121.1 . . ?
C44 C43 C42 120.5(8) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 121.0(7) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C47 108.8(12) . . ?
C46 C45 C47' 78(3) . . ?
C47 C45 C47' 121(3) . . ?
C46 C45 C48' 135(2) . . ?
C47 C45 C48' 31(2) . . ?
C47' C45 C48' 106(4) . . ?
C46 C45 C46' 55(2) . . ?
C47 C45 C46' 56(2) . . ?
C47' C45 C46' 116(3) . . ?
C48' C45 C46' 86(3) . . ?
C46 C45 C15 107.5(8) . . ?
C47 C45 C15 113.7(12) . . ?
C47' C45 C15 120(3) . . ?
C48' C45 C15 108(2) . . ?
C46' C45 C15 114.4(18) . . ?
C46 C45 C48 108.1(10) . . ?
C47 C45 C48 110.0(16) . . ?
C47' C45 C48 31(2) . . ?
C48' C45 C48 85(3) . . ?
C46' C45 C48 136.8(19) . . ?
C15 C45 C48 108.6(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C45 C46' H46D 109.5 . . ?
C45 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45 C47' H47D 109.5 . . ?
C45 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C45 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45 C48' H48D 109.5 . . ?
C45 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C50' C49 C51 129.7(15) . . ?
C50' C49 C22 115.4(13) . . ?
C51 C49 C22 114.7(10) . . ?
C50' C49 C52 47.7(19) . . ?
C51 C49 C52 110.3(12) . . ?
C22 C49 C52 108.8(9) . . ?
C50' C49 C51' 100(2) . . ?
C51 C49 C51' 67.7(18) . . ?
C22 C49 C51' 108.7(13) . . ?
C52 C49 C51' 138.7(16) . . ?
C50' C49 C50 56(2) . . ?
C51 C49 C50 108.6(16) . . ?
C22 C49 C50 111.1(9) . . ?
C52 C49 C50 102.7(15) . . ?
C51' C49 C50 47.1(17) . . ?
C50' C49 C52' 118(2) . . ?
C51 C49 C52' 41.0(14) . . ?
C22 C49 C52' 106.4(16) . . ?
C52 C49 C52' 76.5(19) . . ?
C51' C49 C52' 108(2) . . ?
C50 C49 C52' 140.3(18) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
C49 C50' H50D 109.5 . . ?
C49 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C49 C51' H51D 109.5 . . ?
C49 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C49 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C49 C52' H52D 109.5 . . ?
C49 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C49 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 O1 C1 C2 0.2(8) . . . . ?
C4 O1 C1 C27 -171(4) . . . . ?
C4 O1 C1 C27' 176(9) . . . . ?
O1 C1 C2 C3 1.5(8) . . . . ?
C27 C1 C2 C3 174(4) . . . . ?
C27' C1 C2 C3 -173(12) . . . . ?
C1 C2 C3 C12 -179.2(8) . . . . ?
C1 C2 C3 C4 -2.7(8) . . . . ?
C12 C3 C4 C5 -0.8(11) . . . . ?
C2 C3 C4 C5 -177.7(6) . . . . ?
C12 C3 C4 O1 179.6(6) . . . . ?
C2 C3 C4 O1 2.7(7) . . . . ?
C1 O1 C4 C5 178.7(7) . . . . ?
C1 O1 C4 C3 -1.7(7) . . . . ?
C3 C4 C5 C6 -1.7(10) . . . . ?
O1 C4 C5 C6 177.8(7) . . . . ?
C4 C5 C6 C11 4.5(10) . . . . ?
C4 C5 C6 C7 -174.8(6) . . . . ?
C11 C6 C7 C8 1.0(10) . . . . ?
C5 C6 C7 C8 -179.7(7) . . . . ?
C11 C6 C7 C33 177.1(6) . . . . ?
C5 C6 C7 C33 -3.7(10) . . . . ?
C6 C7 C8 C9 11.3(10) . . . . ?
C33 C7 C8 C9 -164.5(6) . . . . ?
C6 C7 C8 C13 -163.9(6) . . . . ?
C33 C7 C8 C13 20.4(11) . . . . ?
C7 C8 C9 C10 -16.9(10) . . . . ?
C13 C8 C9 C10 158.6(6) . . . . ?
C7 C8 C9 C24 158.5(7) . . . . ?
C13 C8 C9 C24 -26.0(9) . . . . ?
C8 C9 C10 C11 9.8(10) . . . . ?
C24 C9 C10 C11 -165.3(6) . . . . ?
C8 C9 C10 C39 -165.2(6) . . . . ?
C24 C9 C10 C39 19.7(10) . . . . ?
C5 C6 C11 C10 172.5(6) . . . . ?
C7 C6 C11 C10 -8.2(10) . . . . ?
C5 C6 C11 C12 -4.7(10) . . . . ?
C7 C6 C11 C12 174.6(6) . . . . ?
C9 C10 C11 C6 2.7(10) . . . . ?
C39 C10 C11 C6 178.0(6) . . . . ?
C9 C10 C11 C12 179.8(6) . . . . ?
C39 C10 C11 C12 -4.9(10) . . . . ?
C2 C3 C12 C11 176.6(6) . . . . ?
C4 C3 C12 C11 0.4(10) . . . . ?
C6 C11 C12 C3 2.3(10) . . . . ?
C10 C11 C12 C3 -174.9(7) . . . . ?
C7 C8 C13 C14 16.8(11) . . . . ?
C9 C8 C13 C14 -158.5(7) . . . . ?
C7 C8 C13 C26 -166.5(7) . . . . ?
C9 C8 C13 C26 18.2(9) . . . . ?
C26 C13 C14 C15 3.9(11) . . . . ?
C8 C13 C14 C15 -179.4(7) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
C13 C14 C15 C45 177.6(7) . . . . ?
C14 C15 C16 C17 -5.0(12) . . . . ?
C45 C15 C16 C17 178.2(7) . . . . ?
C15 C16 C17 C18 -179.9(8) . . . . ?
C15 C16 C17 C26 4.4(12) . . . . ?
C16 C17 C18 C19 -178.3(8) . . . . ?
C26 C17 C18 C19 -2.5(12) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 178.5(8) . . . . ?
C18 C19 C20 C25 0.0(12) . . . . ?
C25 C20 C21 C22 -0.3(12) . . . . ?
C19 C20 C21 C22 -178.7(8) . . . . ?
C20 C21 C22 C23 -1.9(12) . . . . ?
C20 C21 C22 C49 177.7(8) . . . . ?
C21 C22 C23 C24 0.1(12) . . . . ?
C49 C22 C23 C24 -179.6(7) . . . . ?
C22 C23 C24 C25 3.8(10) . . . . ?
C22 C23 C24 C9 -178.9(7) . . . . ?
C10 C9 C24 C23 17.5(10) . . . . ?
C8 C9 C24 C23 -157.7(6) . . . . ?
C10 C9 C24 C25 -165.3(6) . . . . ?
C8 C9 C24 C25 19.5(9) . . . . ?
C21 C20 C25 C24 4.4(11) . . . . ?
C19 C20 C25 C24 -177.1(7) . . . . ?
C21 C20 C25 C26 -174.9(7) . . . . ?
C19 C20 C25 C26 3.6(11) . . . . ?
C23 C24 C25 C20 -6.1(10) . . . . ?
C9 C24 C25 C20 176.6(7) . . . . ?
C23 C24 C25 C26 173.2(6) . . . . ?
C9 C24 C25 C26 -4.1(10) . . . . ?
C14 C13 C26 C25 174.0(7) . . . . ?
C8 C13 C26 C25 -2.8(10) . . . . ?
C14 C13 C26 C17 -4.4(10) . . . . ?
C8 C13 C26 C17 178.8(6) . . . . ?
C20 C25 C26 C13 174.9(7) . . . . ?
C24 C25 C26 C13 -4.4(11) . . . . ?
C20 C25 C26 C17 -6.7(10) . . . . ?
C24 C25 C26 C17 174.0(6) . . . . ?
C16 C17 C26 C13 0.5(11) . . . . ?
C18 C17 C26 C13 -175.4(7) . . . . ?
C16 C17 C26 C25 -178.0(7) . . . . ?
C18 C17 C26 C25 6.1(11) . . . . ?
C2 C1 C27 C28 151(5) . . . . ?
O1 C1 C27 C28 -38(9) . . . . ?
C27' C1 C27 C28 -1(29) . . . . ?
C2 C1 C27 C32 -29(9) . . . . ?
O1 C1 C27 C32 141(5) . . . . ?
C27' C1 C27 C32 178(42) . . . . ?
C32 C27 C28 C29 -1(9) . . . . ?
C1 C27 C28 C29 179(5) . . . . ?
C27 C28 C29 C30 1(8) . . . . ?
C28 C29 C30 F1 -178(4) . . . . ?
C28 C29 C30 C31 -1(7) . . . . ?
F1 C30 C31 C32 178(3) . . . . ?
C29 C30 C31 C32 1(5) . . . . ?
C30 C31 C32 C27 -1(6) . . . . ?
C28 C27 C32 C31 1(9) . . . . ?
C1 C27 C32 C31 -179(5) . . . . ?
C2 C1 C27' C28' 139(13) . . . . ?
O1 C1 C27' C28' -35(22) . . . . ?
C27 C1 C27' C28' 175(53) . . . . ?
C2 C1 C27' C32' -41(23) . . . . ?
O1 C1 C27' C32' 145(13) . . . . ?
C27 C1 C27' C32' -5(20) . . . . ?
C32' C27' C28' C29' 0(23) . . . . ?
C1 C27' C28' C29' 180(15) . . . . ?
C27' C28' C29' C30' 0(16) . . . . ?
C28' C29' C30' F1' -180(10) . . . . ?
C28' C29' C30' C31' 0(17) . . . . ?
F1' C30' C31' C32' 180(11) . . . . ?
C29' C30' C31' C32' 0(19) . . . . ?
C28' C27' C32' C31' 0(25) . . . . ?
C1 C27' C32' C31' -180(12) . . . . ?
C30' C31' C32' C27' 0(20) . . . . ?
C8 C7 C33 C34 61.8(10) . . . . ?
C6 C7 C33 C34 -114.2(7) . . . . ?
C8 C7 C33 C38 -119.4(8) . . . . ?
C6 C7 C33 C38 64.6(9) . . . . ?
C38 C33 C34 C35 1.2(10) . . . . ?
C7 C33 C34 C35 -179.9(6) . . . . ?
C33 C34 C35 C36 -2.2(11) . . . . ?
C34 C35 C36 C37 1.7(11) . . . . ?
C35 C36 C37 C38 -0.2(11) . . . . ?
C36 C37 C38 C33 -0.8(12) . . . . ?
C34 C33 C38 C37 0.3(10) . . . . ?
C7 C33 C38 C37 -178.5(7) . . . . ?
C9 C10 C39 C40 -120.9(8) . . . . ?
C11 C10 C39 C40 64.1(9) . . . . ?
C9 C10 C39 C44 61.3(9) . . . . ?
C11 C10 C39 C44 -113.8(7) . . . . ?
C44 C39 C40 C41 1.9(10) . . . . ?
C10 C39 C40 C41 -176.0(6) . . . . ?
C39 C40 C41 C42 -3.0(12) . . . . ?
C40 C41 C42 C43 2.1(13) . . . . ?
C41 C42 C43 C44 -0.3(12) . . . . ?
C42 C43 C44 C39 -0.7(11) . . . . ?
C40 C39 C44 C43 -0.2(10) . . . . ?
C10 C39 C44 C43 177.8(6) . . . . ?
C16 C15 C45 C46 103.0(11) . . . . ?
C14 C15 C45 C46 -73.6(11) . . . . ?
C16 C15 C45 C47 -17.5(16) . . . . ?
C14 C15 C45 C47 165.9(13) . . . . ?
C16 C15 C45 C47' -171(3) . . . . ?
C14 C15 C45 C47' 12(3) . . . . ?
C16 C15 C45 C48' -50(3) . . . . ?
C14 C15 C45 C48' 134(3) . . . . ?
C16 C15 C45 C46' 44(3) . . . . ?
C14 C15 C45 C46' -132(3) . . . . ?
C16 C15 C45 C48 -140.3(12) . . . . ?
C14 C15 C45 C48 43.1(14) . . . . ?
C23 C22 C49 C50' -17(3) . . . . ?
C21 C22 C49 C50' 163(3) . . . . ?
C23 C22 C49 C51 167.4(18) . . . . ?
C21 C22 C49 C51 -12(2) . . . . ?
C23 C22 C49 C52 -68.6(16) . . . . ?
C21 C22 C49 C52 111.8(15) . . . . ?
C23 C22 C49 C51' 94(3) . . . . ?
C21 C22 C49 C51' -86(3) . . . . ?
C23 C22 C49 C50 43.7(18) . . . . ?
C21 C22 C49 C50 -135.9(17) . . . . ?
C23 C22 C49 C52' -150(2) . . . . ?
C21 C22 C49 C52' 31(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.094
