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

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1561385'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H144 Cl8 O10'
_chemical_formula_weight         1705.68

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   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60

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

_cell_length_a                   21.8547(8)
_cell_length_b                   22.2502(9)
_cell_length_c                   20.4982(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9967.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26808
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.04

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3672
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            54825
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             8766
_reflns_number_gt                5351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1401P)²+5.0486P] 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         8766
_refine_ls_number_parameters     526
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.5804(7) 0.2298(7) 0.3229(7) 0.118(2) Uani 0.487(14) 1 d PD A 1
C44A C 0.5320(5) 0.2259(6) 0.2401(4) 0.0822(10) Uani 0.487(14) 1 d PD . 1
H44A H 0.5410 0.2610 0.2122 0.099 Uiso 0.487(14) 1 calc PR A 1
H44B H 0.5419 0.1888 0.2156 0.099 Uiso 0.487(14) 1 calc PR A 1
Cl1B Cl 0.5706(7) 0.2284(7) 0.3059(7) 0.132(2) Uani 0.513(14) 1 d PD . 2
C44B C 0.5063(6) 0.2325(6) 0.2180(6) 0.0822(10) Uani 0.513(14) 1 d PD . 2
H44C H 0.5303 0.1970 0.2042 0.099 Uiso 0.513(14) 1 calc PR A 2
H44D H 0.5266 0.2699 0.2033 0.099 Uiso 0.513(14) 1 calc PR A 2
Cl2 Cl 0.20041(7) 0.28990(10) 0.46790(7) 0.1115(7) Uani 1 1 d . . .
Cl3 Cl 0.23128(9) 0.25331(8) 0.61928(7) 0.1026(6) Uani 1 1 d . . .
O1 O 0.31741(11) 0.35062(11) 0.31198(12) 0.0430(6) Uani 1 1 d . . .
O2 O 0.44817(11) 0.22450(11) 0.49818(12) 0.0462(6) Uani 1 1 d . . .
O3 O 0.30755(10) 0.11614(12) 0.31754(11) 0.0453(6) Uani 1 1 d . . .
O4 O 0.54591(10) 0.04863(11) 0.37136(10) 0.0408(6) Uani 1 1 d . . .
O5 O 0.54633(11) 0.41008(13) 0.37615(11) 0.0452(6) Uani 1 1 d . . .
C1 C 0.40133(15) 0.34554(16) 0.38435(16) 0.0369(8) Uani 1 1 d . . .
C2 C 0.35131(15) 0.31668(16) 0.35475(16) 0.0362(8) Uani 1 1 d . . .
C3 C 0.33855(15) 0.25705(16) 0.36967(16) 0.0367(8) Uani 1 1 d . . .
H3 H 0.3065 0.2370 0.3472 0.044 Uiso 1 1 calc R . .
C4 C 0.37190(15) 0.22619(16) 0.41687(15) 0.0361(8) Uani 1 1 d . . .
C5 C 0.41926(16) 0.25632(17) 0.44928(16) 0.0387(8) Uani 1 1 d . . .
C6 C 0.43436(16) 0.31493(16) 0.43108(16) 0.0385(8) Uani 1 1 d . . .
H6 H 0.4682 0.3342 0.4514 0.046 Uiso 1 1 calc R . .
C7 C 0.35857(15) 0.16050(15) 0.43163(16) 0.0370(8) Uani 1 1 d . . .
H7A H 0.3704 0.1515 0.4772 0.044 Uiso 1 1 calc R . .
H7B H 0.3141 0.1529 0.4271 0.044 Uiso 1 1 calc R . .
Cl4 Cl 0.00661(7) 0.08017(8) 0.14565(7) 0.0928(5) Uani 1 1 d DU . .
C47 C 0.0007(5) 0.1064(3) 0.22857(13) 0.066(3) Uani 0.50 1 d PDU B -1
H47A H 0.0364 0.1322 0.2384 0.079 Uiso 0.50 1 calc PR B -1
H47B H -0.0366 0.1314 0.2328 0.079 Uiso 0.50 1 calc PR B -1
C48 C -0.0021(6) 0.0552(4) 0.27912(13) 0.085(3) Uani 0.50 1 d PDU . -1
H48A H 0.0350 0.0299 0.2747 0.103 Uiso 0.50 1 calc PR . -1
H48B H -0.0381 0.0296 0.2698 0.103 Uiso 0.50 1 calc PR . -1
C8 C 0.39336(15) 0.11980(15) 0.38585(16) 0.0348(8) Uani 1 1 d . . .
C9 C 0.36768(15) 0.10003(16) 0.32721(17) 0.0381(8) Uani 1 1 d . . .
C10 C 0.40282(15) 0.06644(16) 0.28350(16) 0.0371(8) Uani 1 1 d . . .
H10 H 0.3853 0.0547 0.2431 0.044 Uiso 1 1 calc R . .
C11 C 0.46295(15) 0.04967(16) 0.29752(15) 0.0354(8) Uani 1 1 d . . .
C12 C 0.48757(15) 0.06782(16) 0.35765(16) 0.0370(8) Uani 1 1 d . . .
C13 C 0.45347(15) 0.10309(16) 0.40026(17) 0.0386(8) Uani 1 1 d . . .
H13 H 0.4714 0.1161 0.4400 0.046 Uiso 1 1 calc R . .
C14 C 0.5000 0.0123(2) 0.2500 0.0360(11) Uani 1 2 d S . .
H14A H 0.5281 -0.0140 0.2749 0.043 Uiso 0.50 1 calc PR . .
H14B H 0.4719 -0.0140 0.2251 0.043 Uiso 0.50 1 calc PR . .
C15 C 0.43708(16) 0.40800(16) 0.24192(16) 0.0385(8) Uani 1 1 d . . .
C16 C 0.46104(15) 0.40873(16) 0.30511(16) 0.0372(8) Uani 1 1 d . . .
C17 C 0.52484(16) 0.40851(17) 0.31252(16) 0.0403(8) Uani 1 1 d . . .
C18 C 0.41943(16) 0.40864(16) 0.36381(16) 0.0391(8) Uani 1 1 d . . .
H18A H 0.3820 0.4319 0.3536 0.047 Uiso 1 1 calc R . .
H18B H 0.4404 0.4288 0.4006 0.047 Uiso 1 1 calc R . .
C19 C 0.25970(16) 0.32693(17) 0.29079(18) 0.0426(9) Uani 1 1 d . . .
H19A H 0.2400 0.3046 0.3269 0.051 Uiso 1 1 calc R . .
H19B H 0.2661 0.2988 0.2540 0.051 Uiso 1 1 calc R . .
C20 C 0.21876(16) 0.37855(18) 0.26932(17) 0.0441(9) Uani 1 1 d . . .
C21 C 0.15987(19) 0.3501(2) 0.2432(2) 0.0675(13) Uani 1 1 d . . .
H21A H 0.1294 0.3816 0.2353 0.081 Uiso 1 1 calc R . .
H21B H 0.1439 0.3215 0.2753 0.081 Uiso 1 1 calc R . .
H21C H 0.1686 0.3291 0.2022 0.081 Uiso 1 1 calc R . .
C22 C 0.24871(18) 0.41453(18) 0.21528(18) 0.0498(10) Uani 1 1 d . . .
H22A H 0.2864 0.4330 0.2317 0.060 Uiso 1 1 calc R . .
H22B H 0.2206 0.4460 0.2004 0.060 Uiso 1 1 calc R . .
H22C H 0.2586 0.3878 0.1787 0.060 Uiso 1 1 calc R . .
C23 C 0.2044(2) 0.4192(2) 0.3275(2) 0.0653(12) Uani 1 1 d . . .
H23A H 0.2424 0.4366 0.3443 0.078 Uiso 1 1 calc R . .
H23B H 0.1847 0.3955 0.3619 0.078 Uiso 1 1 calc R . .
H23C H 0.1768 0.4515 0.3136 0.078 Uiso 1 1 calc R . .
C24 C 0.49334(18) 0.25545(19) 0.53586(18) 0.0485(10) Uani 1 1 d . . .
H24A H 0.4782 0.2960 0.5473 0.058 Uiso 1 1 calc R . .
H24B H 0.5312 0.2601 0.5099 0.058 Uiso 1 1 calc R . .
C25 C 0.50711(18) 0.22042(19) 0.59757(18) 0.0472(9) Uani 1 1 d . . .
C26 C 0.5563(2) 0.2559(2) 0.6348(2) 0.0627(12) Uani 1 1 d . . .
H26A H 0.5417 0.2968 0.6430 0.075 Uiso 1 1 calc R . .
H26B H 0.5938 0.2575 0.6087 0.075 Uiso 1 1 calc R . .
H26C H 0.5648 0.2359 0.6764 0.075 Uiso 1 1 calc R . .
C27 C 0.5311(2) 0.1577(2) 0.5816(2) 0.0620(12) Uani 1 1 d . . .
H27A H 0.5400 0.1361 0.6222 0.074 Uiso 1 1 calc R . .
H27B H 0.5686 0.1611 0.5557 0.074 Uiso 1 1 calc R . .
H27C H 0.5002 0.1356 0.5567 0.074 Uiso 1 1 calc R . .
C28 C 0.4496(2) 0.2158(3) 0.6394(2) 0.0746(14) Uani 1 1 d . . .
H28A H 0.4347 0.2563 0.6497 0.090 Uiso 1 1 calc R . .
H28B H 0.4592 0.1945 0.6799 0.090 Uiso 1 1 calc R . .
H28C H 0.4180 0.1938 0.6154 0.090 Uiso 1 1 calc R . .
C29 C 0.27813(15) 0.09662(18) 0.25919(17) 0.0415(9) Uani 1 1 d . . .
H29A H 0.2863 0.0534 0.2520 0.050 Uiso 1 1 calc R . .
H29B H 0.2943 0.1193 0.2214 0.050 Uiso 1 1 calc R . .
C30 C 0.20923(16) 0.10726(17) 0.26566(18) 0.0439(9) Uani 1 1 d . . .
C31 C 0.19529(18) 0.17279(19) 0.2790(2) 0.0592(11) Uani 1 1 d . . .
H31A H 0.1510 0.1794 0.2764 0.071 Uiso 1 1 calc R . .
H31B H 0.2159 0.1979 0.2464 0.071 Uiso 1 1 calc R . .
H31C H 0.2099 0.1835 0.3226 0.071 Uiso 1 1 calc R . .
C32 C 0.1831(2) 0.0682(2) 0.3193(2) 0.0634(12) Uani 1 1 d . . .
H32A H 0.1388 0.0747 0.3222 0.076 Uiso 1 1 calc R . .
H32B H 0.2022 0.0788 0.3609 0.076 Uiso 1 1 calc R . .
H32C H 0.1912 0.0259 0.3094 0.076 Uiso 1 1 calc R . .
C33 C 0.18170(19) 0.0891(2) 0.1989(2) 0.0612(12) Uani 1 1 d . . .
H33A H 0.1983 0.1152 0.1647 0.073 Uiso 1 1 calc R . .
H33B H 0.1371 0.0934 0.2004 0.073 Uiso 1 1 calc R . .
H33C H 0.1923 0.0472 0.1894 0.073 Uiso 1 1 calc R . .
C34 C 0.56640(16) 0.05494(18) 0.43727(16) 0.0429(9) Uani 1 1 d . . .
H34A H 0.5354 0.0381 0.4674 0.052 Uiso 1 1 calc R . .
H34B H 0.5718 0.0981 0.4477 0.052 Uiso 1 1 calc R . .
C35 C 0.62661(16) 0.02210(17) 0.44615(17) 0.0425(9) Uani 1 1 d . . .
C36 C 0.61948(19) -0.04437(18) 0.4296(2) 0.0545(10) Uani 1 1 d . . .
H36A H 0.6085 -0.0486 0.3835 0.065 Uiso 1 1 calc R . .
H36B H 0.5872 -0.0619 0.4568 0.065 Uiso 1 1 calc R . .
H36C H 0.6582 -0.0653 0.4379 0.065 Uiso 1 1 calc R . .
C37 C 0.64525(19) 0.0289(2) 0.51779(18) 0.0570(11) Uani 1 1 d . . .
H37A H 0.6846 0.0088 0.5250 0.068 Uiso 1 1 calc R . .
H37B H 0.6140 0.0106 0.5457 0.068 Uiso 1 1 calc R . .
H37C H 0.6491 0.0717 0.5285 0.068 Uiso 1 1 calc R . .
C38 C 0.67507(17) 0.05055(19) 0.40251(19) 0.0504(10) Uani 1 1 d . . .
H38A H 0.6767 0.0939 0.4107 0.061 Uiso 1 1 calc R . .
H38B H 0.6646 0.0434 0.3567 0.061 Uiso 1 1 calc R . .
H38C H 0.7151 0.0327 0.4121 0.061 Uiso 1 1 calc R . .
C39 C 0.61061(17) 0.4145(2) 0.38513(17) 0.0494(10) Uani 1 1 d . . .
H39A H 0.6269 0.4480 0.3585 0.059 Uiso 1 1 calc R . .
H39B H 0.6305 0.3769 0.3705 0.059 Uiso 1 1 calc R . .
C40 C 0.62528(19) 0.4255(2) 0.45685(18) 0.0553(11) Uani 1 1 d . . .
C41 C 0.6005(3) 0.3749(3) 0.4985(2) 0.0883(18) Uani 1 1 d . . .
H41A H 0.5557 0.3747 0.4962 0.106 Uiso 1 1 calc R . .
H41B H 0.6134 0.3808 0.5439 0.106 Uiso 1 1 calc R . .
H41C H 0.6164 0.3365 0.4825 0.106 Uiso 1 1 calc R . .
C42 C 0.6952(2) 0.4261(3) 0.4640(2) 0.0820(17) Uani 1 1 d . . .
H42A H 0.7126 0.4567 0.4350 0.098 Uiso 1 1 calc R . .
H42B H 0.7115 0.3865 0.4522 0.098 Uiso 1 1 calc R . .
H42C H 0.7061 0.4353 0.5092 0.098 Uiso 1 1 calc R . .
C43 C 0.5996(3) 0.4850(3) 0.4775(3) 0.109(2) Uani 1 1 d . . .
H43A H 0.6100 0.4925 0.5233 0.130 Uiso 1 1 calc R . .
H43B H 0.5550 0.4844 0.4726 0.130 Uiso 1 1 calc R . .
H43C H 0.6169 0.5169 0.4503 0.130 Uiso 1 1 calc R . .
C45 C 0.2665(2) 0.3127(3) 0.5106(3) 0.0822(10) Uani 1 1 d . . .
H45A H 0.2999 0.3208 0.4791 0.099 Uiso 1 1 calc R . .
H45B H 0.2578 0.3504 0.5344 0.099 Uiso 1 1 calc R . .
C46 C 0.2861(2) 0.2664(3) 0.5567(2) 0.0822(10) Uani 1 1 d . . .
H46A H 0.3253 0.2789 0.5769 0.099 Uiso 1 1 calc R . .
H46B H 0.2935 0.2285 0.5328 0.099 Uiso 1 1 calc R . .


_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
Cl1A C44A 2.0005(10) . ?
C44A C44A 1.46(2) 7_656 ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
Cl1B C44B 1.75(2) 7_656 ?
C44B C44B 1.34(2) 7_656 ?
C44B Cl1B 1.75(2) 7_656 ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
Cl2 C45 1.762(6) . ?
Cl3 C46 1.779(5) . ?
O1 C2 1.374(4) . ?
O1 C19 1.434(4) . ?
O2 C5 1.380(4) . ?
O2 C24 1.430(4) . ?
O3 C9 1.376(4) . ?
O3 C29 1.426(4) . ?
O4 C12 1.374(4) . ?
O4 C34 1.430(4) . ?
O5 C17 1.387(4) . ?
O5 C39 1.420(4) . ?
C1 C6 1.379(5) . ?
C1 C2 1.406(5) . ?
C1 C18 1.518(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(5) . ?
C4 C7 1.521(5) . ?
C5 C6 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Cl4 C48 1.642(6) 7_556 ?
Cl4 C47 1.8016(10) . ?
C47 C48 1.5408(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 Cl4 1.642(6) 7_556 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C8 C13 1.397(5) . ?
C8 C9 1.398(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(5) . ?
C11 C14 1.516(4) . ?
C12 C13 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C11 1.516(4) 7_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C17 1.392(5) 7_656 ?
C15 C16 1.397(5) . ?
C16 C17 1.403(5) . ?
C16 C18 1.508(5) . ?
C17 C15 1.392(5) 7_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.515(5) . ?
C20 C23 1.530(6) . ?
C20 C21 1.531(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.516(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C28 1.525(6) . ?
C25 C27 1.527(6) . ?
C25 C26 1.536(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.530(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.513(6) . ?
C30 C31 1.514(6) . ?
C30 C33 1.548(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.516(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C38 1.524(5) . ?
C35 C36 1.525(6) . ?
C35 C37 1.531(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.524(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C43 1.498(7) . ?
C40 C41 1.514(6) . ?
C40 C42 1.534(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.463(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
C44A C44A Cl1A 105.8(9) 7_656 . ?
C44A C44A H44A 110.6 7_656 . ?
Cl1A C44A H44A 110.6 . . ?
C44A C44A H44B 110.6 7_656 . ?
Cl1A C44A H44B 110.6 . . ?
H44A C44A H44B 108.7 . . ?
C44B C44B Cl1B 94.5(12) 7_656 7_656 ?
C44B C44B H44C 112.8 7_656 . ?
Cl1B C44B H44C 112.8 7_656 . ?
C44B C44B H44D 112.8 7_656 . ?
Cl1B C44B H44D 112.8 7_656 . ?
H44C C44B H44D 110.3 . . ?
C2 O1 C19 117.7(3) . . ?
C5 O2 C24 117.5(3) . . ?
C9 O3 C29 118.2(3) . . ?
C12 O4 C34 117.0(3) . . ?
C17 O5 C39 117.3(3) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 C18 120.9(3) . . ?
C2 C1 C18 120.4(3) . . ?
O1 C2 C3 123.8(3) . . ?
O1 C2 C1 116.3(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 120.8(3) . . ?
C5 C4 C7 120.5(3) . . ?
O2 C5 C6 124.4(3) . . ?
O2 C5 C4 115.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C4 110.9(3) . . ?
C8 C7 H7A 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C48 Cl4 C47 38.67(10) 7_556 . ?
C48 C47 Cl4 113.45(10) . . ?
C48 C47 H47A 108.9 . . ?
Cl4 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
Cl4 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 Cl4 112.6(5) . 7_556 ?
C47 C48 H48A 109.1 . . ?
Cl4 C48 H48A 109.1 7_556 . ?
C47 C48 H48B 109.1 . . ?
Cl4 C48 H48B 109.1 7_556 . ?
H48A C48 H48B 107.8 . . ?
C13 C8 C9 118.4(3) . . ?
C13 C8 C7 120.1(3) . . ?
C9 C8 C7 121.4(3) . . ?
O3 C9 C10 124.9(3) . . ?
O3 C9 C8 115.2(3) . . ?
C10 C9 C8 120.0(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C14 121.2(3) . . ?
C12 C11 C14 121.2(3) . . ?
O4 C12 C13 123.0(3) . . ?
O4 C12 C11 116.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C11 C14 C11 113.4(4) 7_656 . ?
C11 C14 H14A 108.9 7_656 . ?
C11 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 7_656 . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C17 C15 C16 121.3(3) 7_656 . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C18 120.9(3) . . ?
C17 C16 C18 120.9(3) . . ?
O5 C17 C15 123.5(3) . 7_656 ?
O5 C17 C16 116.0(3) . . ?
C15 C17 C16 120.5(3) 7_656 . ?
C16 C18 C1 112.3(3) . . ?
C16 C18 H18A 109.1 . . ?
C1 C18 H18A 109.1 . . ?
C16 C18 H18B 109.1 . . ?
C1 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O1 C19 C20 109.1(3) . . ?
O1 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C22 C20 C19 110.9(3) . . ?
C22 C20 C23 110.3(3) . . ?
C19 C20 C23 110.0(3) . . ?
C22 C20 C21 109.0(3) . . ?
C19 C20 C21 106.5(3) . . ?
C23 C20 C21 110.1(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 109.9(3) . . ?
O2 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C28 109.9(3) . . ?
C24 C25 C27 111.1(3) . . ?
C28 C25 C27 110.0(4) . . ?
C24 C25 C26 106.8(3) . . ?
C28 C25 C26 109.4(4) . . ?
C27 C25 C26 109.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 108.9(3) . . ?
O3 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O3 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C32 C30 C31 110.2(3) . . ?
C32 C30 C29 110.2(3) . . ?
C31 C30 C29 111.3(3) . . ?
C32 C30 C33 110.2(3) . . ?
C31 C30 C33 109.4(3) . . ?
C29 C30 C33 105.4(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 109.7(3) . . ?
O4 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
O4 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 C38 109.4(3) . . ?
C34 C35 C36 110.6(3) . . ?
C38 C35 C36 110.1(3) . . ?
C34 C35 C37 107.4(3) . . ?
C38 C35 C37 109.7(3) . . ?
C36 C35 C37 109.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 C40 110.1(3) . . ?
O5 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O5 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C43 C40 C41 111.3(5) . . ?
C43 C40 C39 109.6(4) . . ?
C41 C40 C39 110.5(4) . . ?
C43 C40 C42 109.9(4) . . ?
C41 C40 C42 107.9(4) . . ?
C39 C40 C42 107.6(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C45 Cl2 111.0(5) . . ?
C46 C45 H45A 109.4 . . ?
Cl2 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
Cl2 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 Cl3 112.6(4) . . ?
C45 C46 H46A 109.1 . . ?
Cl3 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
Cl3 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?

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
C19 O1 C2 C3 11.7(5) . . . . ?
C19 O1 C2 C1 -168.1(3) . . . . ?
C6 C1 C2 O1 175.5(3) . . . . ?
C18 C1 C2 O1 -6.0(4) . . . . ?
C6 C1 C2 C3 -4.3(5) . . . . ?
C18 C1 C2 C3 174.2(3) . . . . ?
O1 C2 C3 C4 -175.4(3) . . . . ?
C1 C2 C3 C4 4.4(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 C7 -178.5(3) . . . . ?
C24 O2 C5 C6 5.0(5) . . . . ?
C24 O2 C5 C4 -175.0(3) . . . . ?
C3 C4 C5 O2 176.3(3) . . . . ?
C7 C4 C5 O2 -5.5(5) . . . . ?
C3 C4 C5 C6 -3.8(5) . . . . ?
C7 C4 C5 C6 174.4(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C18 C1 C6 C5 -178.3(3) . . . . ?
O2 C5 C6 C1 -176.1(3) . . . . ?
C4 C5 C6 C1 3.9(5) . . . . ?
C3 C4 C7 C8 86.1(4) . . . . ?
C5 C4 C7 C8 -92.1(4) . . . . ?
C48 Cl4 C47 C48 -0.3(13) 7_556 . . . ?
Cl4 C47 C48 Cl4 179.3(6) . . . 7_556 ?
C4 C7 C8 C13 85.7(4) . . . . ?
C4 C7 C8 C9 -91.6(4) . . . . ?
C29 O3 C9 C10 1.0(5) . . . . ?
C29 O3 C9 C8 -179.0(3) . . . . ?
C13 C8 C9 O3 177.4(3) . . . . ?
C7 C8 C9 O3 -5.2(5) . . . . ?
C13 C8 C9 C10 -2.5(5) . . . . ?
C7 C8 C9 C10 174.8(3) . . . . ?
O3 C9 C10 C11 -177.5(3) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C10 C11 C14 178.9(3) . . . . ?
C34 O4 C12 C13 13.3(5) . . . . ?
C34 O4 C12 C11 -166.3(3) . . . . ?
C10 C11 C12 O4 177.4(3) . . . . ?
C14 C11 C12 O4 -1.6(5) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C14 C11 C12 C13 178.8(3) . . . . ?
O4 C12 C13 C8 -177.4(3) . . . . ?
C11 C12 C13 C8 2.2(5) . . . . ?
C9 C8 C13 C12 0.2(5) . . . . ?
C7 C8 C13 C12 -177.1(3) . . . . ?
C10 C11 C14 C11 91.3(3) . . . 7_656 ?
C12 C11 C14 C11 -89.7(3) . . . 7_656 ?
C17 C15 C16 C17 -1.5(5) 7_656 . . . ?
C17 C15 C16 C18 179.5(3) 7_656 . . . ?
C39 O5 C17 C15 3.3(5) . . . 7_656 ?
C39 O5 C17 C16 -175.3(3) . . . . ?
C15 C16 C17 O5 179.2(3) . . . . ?
C18 C16 C17 O5 -1.9(5) . . . . ?
C15 C16 C17 C15 0.5(5) . . . 7_656 ?
C18 C16 C17 C15 179.4(3) . . . 7_656 ?
C15 C16 C18 C1 86.7(4) . . . . ?
C17 C16 C18 C1 -92.2(4) . . . . ?
C6 C1 C18 C16 93.2(4) . . . . ?
C2 C1 C18 C16 -85.2(4) . . . . ?
C2 O1 C19 C20 156.1(3) . . . . ?
O1 C19 C20 C22 57.9(4) . . . . ?
O1 C19 C20 C23 -64.3(4) . . . . ?
O1 C19 C20 C21 176.4(3) . . . . ?
C5 O2 C24 C25 164.4(3) . . . . ?
O2 C24 C25 C28 -62.2(5) . . . . ?
O2 C24 C25 C27 59.8(4) . . . . ?
O2 C24 C25 C26 179.3(3) . . . . ?
C9 O3 C29 C30 167.6(3) . . . . ?
O3 C29 C30 C32 -64.9(4) . . . . ?
O3 C29 C30 C31 57.7(4) . . . . ?
O3 C29 C30 C33 176.2(3) . . . . ?
C12 O4 C34 C35 170.2(3) . . . . ?
O4 C34 C35 C38 62.6(4) . . . . ?
O4 C34 C35 C36 -58.8(4) . . . . ?
O4 C34 C35 C37 -178.4(3) . . . . ?
C17 O5 C39 C40 171.2(3) . . . . ?
O5 C39 C40 C43 -63.9(5) . . . . ?
O5 C39 C40 C41 59.0(5) . . . . ?
O5 C39 C40 C42 176.6(4) . . . . ?
Cl2 C45 C46 Cl3 -63.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.068
