# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1829532'
loop_
_audit_author_name
_audit_author_address
'Shijie Zhen' 'South China University of Technology'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        8.6 Ratio 
RESPONSE: The aliphatic chain within the molecule, atom names of which 
are suffixed with B or Y, represents seriously disordered. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 O6 S6, 0.49(C H2 Cl2)'
_chemical_formula_sum            'C38.49 H42.98 Cl0.98 O6 S6'
_chemical_formula_weight         828.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9876(6)
_cell_length_b                   12.5264(8)
_cell_length_c                   15.9768(10)
_cell_angle_alpha                105.525(2)
_cell_angle_beta                 91.829(2)
_cell_angle_gamma                109.976(2)
_cell_volume                     1972.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3.08
_cell_measurement_theta_min      25.31
_cell_measurement_theta_max      4102

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             869
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15347
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7091
_reflns_number_gt                4242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+2.8036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7091
_refine_ls_number_parameters     641
_refine_ls_number_restraints     908
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.5862(4) 1.0243(4) 0.2915(3) 0.0287(11) Uani 1 1 d . . . . .
C2A C 0.6132(4) 1.1056(4) 0.3707(3) 0.0294(11) Uani 1 1 d . . . . .
H2AA H 0.6642 1.1871 0.3798 0.035 Uiso 1 1 calc R U . . .
C3A C 0.5590(4) 1.0603(4) 0.4419(3) 0.0263(10) Uani 1 1 d . . . . .
C4A C 0.4872(4) 0.9380(4) 0.4143(3) 0.0255(10) Uani 1 1 d . . . . .
C5A C 0.4284(4) 0.8756(4) 0.4706(3) 0.0257(10) Uani 1 1 d D . . . .
C6A C 0.6188(4) 1.0387(4) 0.2076(3) 0.0302(11) Uani 1 1 d . . . . .
C7A C 0.6061(4) 0.9511(5) 0.1313(3) 0.0329(12) Uani 1 1 d . . . . .
H7AA H 0.5738 0.8684 0.1252 0.039 Uiso 1 1 calc R U . . .
C8A C 0.6477(4) 1.0010(5) 0.0628(3) 0.0347(12) Uani 1 1 d . . . . .
C9A C 0.6900(4) 1.1221(5) 0.0863(3) 0.0354(12) Uani 1 1 d . . . . .
C10A C 0.7292(5) 1.1721(6) 0.0166(4) 0.0467(15) Uani 1 1 d . . . . .
H10A H 0.7600 1.2546 0.0218 0.056 Uiso 1 1 calc R U . . .
C11A C 0.7159(5) 1.0845(6) -0.0580(4) 0.0510(16) Uani 1 1 d . . . . .
H11A H 0.7378 1.0995 -0.1119 0.061 Uiso 1 1 calc R U . . .
C1B C 0.9366(4) 1.0275(4) 0.2200(3) 0.0285(11) Uani 1 1 d . . . . .
C2B C 0.9713(4) 1.1083(5) 0.1752(3) 0.0302(11) Uani 1 1 d . . . . .
H2BA H 0.9826 1.1894 0.2004 0.036 Uiso 1 1 calc R U . . .
C3B C 0.9902(4) 1.0602(4) 0.0847(3) 0.0284(11) Uani 1 1 d . . . . .
C4B C 0.9676(4) 0.9395(4) 0.0603(3) 0.0260(10) Uani 1 1 d . . . . .
C5B C 0.9759(4) 0.8764(4) -0.0233(3) 0.0285(11) Uani 1 1 d D . . . .
C6B C 0.9137(4) 1.0416(4) 0.3098(3) 0.0264(11) Uani 1 1 d . . . . .
C7B C 0.8607(4) 0.9548(5) 0.3486(3) 0.0292(11) Uani 1 1 d . . . . .
H7BA H 0.8319 0.8721 0.3189 0.035 Uiso 1 1 calc R U . . .
C8B C 0.8537(4) 1.0028(4) 0.4384(3) 0.0283(11) Uani 1 1 d . . . . .
C9B C 0.9038(4) 1.1247(4) 0.4684(3) 0.0299(11) Uani 1 1 d . . . . .
C10B C 0.9003(4) 1.1721(5) 0.5588(3) 0.0388(13) Uani 1 1 d . . . . .
H10B H 0.9312 1.2546 0.5896 0.047 Uiso 1 1 calc R U . . .
C11B C 0.8471(5) 1.0844(5) 0.5953(3) 0.0424(14) Uani 1 1 d . . . . .
H11C H 0.8360 1.0987 0.6555 0.051 Uiso 1 1 calc R U . . .
O1A O 0.3574(3) 0.8478(3) 0.2536(2) 0.0393(9) Uani 1 1 d . . . . .
O2A O 0.5525(3) 0.7997(3) 0.2794(2) 0.0392(9) Uani 1 1 d . . . . .
O1B O 1.0306(3) 0.8558(3) 0.1840(2) 0.0424(9) Uani 1 1 d . . . . .
O2B O 0.7964(3) 0.8013(3) 0.1358(2) 0.0390(9) Uani 1 1 d . . . . .
S1A S 0.48608(11) 0.88248(11) 0.29955(8) 0.0294(3) Uani 1 1 d . . . . .
S2A S 0.68038(12) 1.18128(12) 0.19587(8) 0.0370(3) Uani 1 1 d . . . . .
S3A S 0.65623(13) 0.94367(15) -0.04729(9) 0.0482(4) Uani 1 1 d . . . . .
S1B S 0.92762(11) 0.88678(11) 0.15191(8) 0.0303(3) Uani 1 1 d . . . . .
S2B S 0.95845(11) 1.18431(12) 0.38450(8) 0.0346(3) Uani 1 1 d . . . . .
S3B S 0.80101(12) 0.94342(13) 0.52230(8) 0.0387(4) Uani 1 1 d . . . . .
O3A O 0.3518(12) 0.7580(6) 0.4366(8) 0.030(2) Uani 0.653(10) 1 d D U P A 1
C12A C 0.4188(8) 0.6801(6) 0.4438(8) 0.042(2) Uani 0.653(10) 1 d D U P A 1
H12A H 0.4427 0.6888 0.5062 0.051 Uiso 0.653(10) 1 calc R U P A 1
H12B H 0.4995 0.6988 0.4159 0.051 Uiso 0.653(10) 1 calc R U P A 1
C13A C 0.3250(12) 0.5546(7) 0.3972(9) 0.050(3) Uani 0.653(10) 1 d D U P A 1
H13A H 0.3013 0.5517 0.3355 0.060 Uiso 0.653(10) 1 calc R U P A 1
C14A C 0.3951(9) 0.4673(7) 0.3930(9) 0.063(3) Uani 0.653(10) 1 d D U P A 1
H14A H 0.4803 0.4980 0.3719 0.076 Uiso 0.653(10) 1 calc R U P A 1
H14B H 0.4127 0.4626 0.4528 0.076 Uiso 0.653(10) 1 calc R U P A 1
C15A C 0.318(2) 0.3439(10) 0.3333(11) 0.062(4) Uani 0.653(10) 1 d D U P A 1
H15A H 0.3037 0.3481 0.2729 0.074 Uiso 0.653(10) 1 calc R U P A 1
H15B H 0.2307 0.3148 0.3526 0.074 Uiso 0.653(10) 1 calc R U P A 1
C16A C 0.3844(10) 0.2555(8) 0.3323(9) 0.064(3) Uani 0.653(10) 1 d D U P A 1
H16A H 0.4697 0.2818 0.3104 0.077 Uiso 0.653(10) 1 calc R U P A 1
H16B H 0.4007 0.2520 0.3926 0.077 Uiso 0.653(10) 1 calc R U P A 1
C17A C 0.2993(19) 0.1334(11) 0.2739(14) 0.056(5) Uani 0.653(10) 1 d D U P A 1
H17A H 0.3431 0.0771 0.2736 0.084 Uiso 0.653(10) 1 calc R U P A 1
H17B H 0.2153 0.1071 0.2960 0.084 Uiso 0.653(10) 1 calc R U P A 1
H17C H 0.2842 0.1369 0.2140 0.084 Uiso 0.653(10) 1 calc R U P A 1
C18A C 0.1986(10) 0.5244(12) 0.4378(10) 0.071(4) Uani 0.653(10) 1 d D U P A 1
H18A H 0.1696 0.5930 0.4482 0.085 Uiso 0.653(10) 1 calc R U P A 1
H18B H 0.1307 0.4560 0.3947 0.085 Uiso 0.653(10) 1 calc R U P A 1
C19A C 0.2057(19) 0.4950(15) 0.5211(11) 0.110(5) Uani 0.653(10) 1 d D U P A 1
H19A H 0.1200 0.4771 0.5416 0.165 Uiso 0.653(10) 1 calc R U P A 1
H19B H 0.2315 0.4255 0.5116 0.165 Uiso 0.653(10) 1 calc R U P A 1
H19C H 0.2705 0.5628 0.5653 0.165 Uiso 0.653(10) 1 calc R U P A 1
O3Z O 0.361(3) 0.7567(10) 0.4596(15) 0.041(6) Uani 0.347(10) 1 d D U P A 2
C12Z C 0.3823(19) 0.6709(9) 0.3925(13) 0.051(4) Uani 0.347(10) 1 d D U P A 2
H12C H 0.4769 0.6946 0.3879 0.062 Uiso 0.347(10) 1 calc R U P A 2
H12D H 0.3363 0.6649 0.3362 0.062 Uiso 0.347(10) 1 calc R U P A 2
C13Z C 0.333(2) 0.5503(12) 0.4096(18) 0.058(5) Uani 0.347(10) 1 d D U P A 2
H13B H 0.3826 0.5582 0.4659 0.070 Uiso 0.347(10) 1 calc R U P A 2
C14Z C 0.362(2) 0.4588(11) 0.3366(15) 0.067(5) Uani 0.347(10) 1 d D U P A 2
H14C H 0.3129 0.4501 0.2805 0.081 Uiso 0.347(10) 1 calc R U P A 2
H14Z H 0.4561 0.4896 0.3314 0.081 Uiso 0.347(10) 1 calc R U P A 2
C15Z C 0.327(4) 0.3376(16) 0.350(2) 0.056(5) Uani 0.347(10) 1 d D U P A 2
H15C H 0.2313 0.3021 0.3487 0.067 Uiso 0.347(10) 1 calc R U P A 2
H15D H 0.3697 0.3458 0.4078 0.067 Uiso 0.347(10) 1 calc R U P A 2
C16Z C 0.371(2) 0.2550(14) 0.2775(15) 0.060(5) Uani 0.347(10) 1 d D U P A 2
H16C H 0.3339 0.2519 0.2193 0.073 Uiso 0.347(10) 1 calc R U P A 2
H16D H 0.4676 0.2875 0.2815 0.073 Uiso 0.347(10) 1 calc R U P A 2
C17Z C 0.327(4) 0.1309(15) 0.286(3) 0.050(8) Uani 0.347(10) 1 d D U P A 2
H17D H 0.3567 0.0804 0.2397 0.075 Uiso 0.347(10) 1 calc R U P A 2
H17E H 0.3654 0.1337 0.3436 0.075 Uiso 0.347(10) 1 calc R U P A 2
H17F H 0.2319 0.0981 0.2814 0.075 Uiso 0.347(10) 1 calc R U P A 2
C18Z C 0.1877(18) 0.512(2) 0.4203(18) 0.066(6) Uani 0.347(10) 1 d D U P A 2
H18C H 0.1469 0.5551 0.3918 0.079 Uiso 0.347(10) 1 calc R U P A 2
H18D H 0.1441 0.4259 0.3901 0.079 Uiso 0.347(10) 1 calc R U P A 2
C19Z C 0.166(3) 0.537(3) 0.5158(18) 0.100(8) Uani 0.347(10) 1 d D U P A 2
H19D H 0.0720 0.5110 0.5195 0.149 Uiso 0.347(10) 1 calc R U P A 2
H19E H 0.2047 0.4930 0.5439 0.149 Uiso 0.347(10) 1 calc R U P A 2
H19F H 0.2074 0.6222 0.5457 0.149 Uiso 0.347(10) 1 calc R U P A 2
O3B O 0.9649(10) 0.7597(5) -0.0382(5) 0.032(2) Uani 0.646(7) 1 d D U P B 3
C12B C 0.8388(8) 0.6764(6) -0.0776(6) 0.051(2) Uani 0.646(7) 1 d D U P B 3
H12E H 0.8099 0.6921 -0.1309 0.061 Uiso 0.646(7) 1 calc R U P B 3
H12F H 0.7740 0.6791 -0.0362 0.061 Uiso 0.646(7) 1 calc R U P B 3
C13B C 0.8577(13) 0.5492(8) -0.1019(11) 0.090(4) Uani 0.646(7) 1 d D U P B 3
H13C H 0.8987 0.5376 -0.0499 0.108 Uiso 0.646(7) 1 calc R U P B 3
C14B C 0.9428(11) 0.5481(10) -0.1764(8) 0.086(3) Uani 0.646(7) 1 d D U P B 3
H14D H 0.8918 0.5466 -0.2291 0.103 Uiso 0.646(7) 1 calc R U P B 3
H14E H 1.0195 0.6235 -0.1592 0.103 Uiso 0.646(7) 1 calc R U P B 3
C15B C 0.9924(17) 0.4449(12) -0.2013(12) 0.112(5) Uani 0.646(7) 1 d D U P B 3
H15E H 0.9233 0.3738 -0.2414 0.134 Uiso 0.646(7) 1 calc R U P B 3
H15F H 1.0130 0.4249 -0.1480 0.134 Uiso 0.646(7) 1 calc R U P B 3
C16B C 1.1177(18) 0.4798(16) -0.2474(14) 0.194(8) Uani 0.646(7) 1 d D U P B 3
H16E H 1.0935 0.4929 -0.3030 0.233 Uiso 0.646(7) 1 calc R U P B 3
H16F H 1.1816 0.5562 -0.2095 0.233 Uiso 0.646(7) 1 calc R U P B 3
C17B C 1.183(2) 0.391(2) -0.2674(15) 0.227(10) Uani 0.646(7) 1 d D U P B 3
H17G H 1.2602 0.4202 -0.2960 0.341 Uiso 0.646(7) 1 calc R U P B 3
H17H H 1.2105 0.3786 -0.2127 0.341 Uiso 0.646(7) 1 calc R U P B 3
H17I H 1.1222 0.3152 -0.3065 0.341 Uiso 0.646(7) 1 calc R U P B 3
C18B C 0.7200(13) 0.4621(10) -0.1316(10) 0.122(5) Uani 0.646(7) 1 d D U P B 3
H18E H 0.6752 0.4934 -0.1685 0.146 Uiso 0.646(7) 1 calc R U P B 3
H18F H 0.7238 0.3868 -0.1696 0.146 Uiso 0.646(7) 1 calc R U P B 3
C19B C 0.6384(14) 0.4338(14) -0.0637(11) 0.136(6) Uani 0.646(7) 1 d D U P B 3
H19G H 0.5515 0.3763 -0.0916 0.203 Uiso 0.646(7) 1 calc R U P B 3
H19H H 0.6790 0.3996 -0.0276 0.203 Uiso 0.646(7) 1 calc R U P B 3
H19I H 0.6303 0.5066 -0.0266 0.203 Uiso 0.646(7) 1 calc R U P B 3
O3Y O 0.946(2) 0.7585(10) -0.0668(10) 0.045(4) Uani 0.354(7) 1 d D U P B 4
C12Y C 0.894(2) 0.6707(10) -0.0254(12) 0.082(5) Uani 0.354(7) 1 d D U P B 4
H12G H 0.8148 0.6779 -0.0007 0.098 Uiso 0.354(7) 1 calc R U P B 4
H12H H 0.9590 0.6808 0.0233 0.098 Uiso 0.354(7) 1 calc R U P B 4
C13Y C 0.860(3) 0.5499(12) -0.091(2) 0.097(5) Uani 0.354(7) 1 d D U P B 4
H13D H 0.8051 0.5502 -0.1420 0.117 Uiso 0.354(7) 1 calc R U P B 4
C14Y C 0.781(2) 0.4468(13) -0.063(2) 0.136(7) Uani 0.354(7) 1 d D U P B 4
H14F H 0.8403 0.4201 -0.0340 0.163 Uiso 0.354(7) 1 calc R U P B 4
H14G H 0.7322 0.3810 -0.1166 0.163 Uiso 0.354(7) 1 calc R U P B 4
C15Y C 0.685(2) 0.4689(18) -0.0035(17) 0.116(7) Uani 0.354(7) 1 d D U P B 4
H15G H 0.6611 0.5343 -0.0136 0.139 Uiso 0.354(7) 1 calc R U P B 4
H15H H 0.7280 0.4960 0.0578 0.139 Uiso 0.354(7) 1 calc R U P B 4
C16Y C 0.5608(18) 0.3625(17) -0.0137(16) 0.122(7) Uani 0.354(7) 1 d D U P B 4
H16G H 0.5786 0.2885 -0.0368 0.147 Uiso 0.354(7) 1 calc R U P B 4
H16H H 0.4938 0.3629 -0.0565 0.147 Uiso 0.354(7) 1 calc R U P B 4
C17Y C 0.509(2) 0.365(2) 0.0734(18) 0.128(8) Uani 0.354(7) 1 d D U P B 4
H17J H 0.4289 0.2954 0.0653 0.191 Uiso 0.354(7) 1 calc R U P B 4
H17K H 0.5749 0.3633 0.1155 0.191 Uiso 0.354(7) 1 calc R U P B 4
H17L H 0.4902 0.4376 0.0958 0.191 Uiso 0.354(7) 1 calc R U P B 4
C18Y C 0.983(2) 0.5325(16) -0.1281(18) 0.113(6) Uani 0.354(7) 1 d D U P B 4
H18G H 1.0519 0.5504 -0.0794 0.136 Uiso 0.354(7) 1 calc R U P B 4
H18H H 1.0182 0.5869 -0.1638 0.136 Uiso 0.354(7) 1 calc R U P B 4
C19Y C 0.943(3) 0.4013(19) -0.186(2) 0.125(9) Uani 0.354(7) 1 d D U P B 4
H19J H 1.0195 0.3883 -0.2095 0.187 Uiso 0.354(7) 1 calc R U P B 4
H19K H 0.9089 0.3482 -0.1496 0.187 Uiso 0.354(7) 1 calc R U P B 4
H19L H 0.8753 0.3846 -0.2337 0.187 Uiso 0.354(7) 1 calc R U P B 4
C20A C 0.658(2) 0.5845(15) 0.2128(14) 0.080(7) Uiso 0.294(8) 1 d D U P C 5
H20A H 0.7232 0.6133 0.1745 0.096 Uiso 0.294(8) 1 calc R U P C 5
H20B H 0.5945 0.6244 0.2138 0.096 Uiso 0.294(8) 1 calc R U P C 5
Cl1A Cl 0.7401(7) 0.6256(8) 0.3206(7) 0.079(3) Uiso 0.294(8) 1 d D U P C 5
Cl2A Cl 0.5754(11) 0.4286(8) 0.1672(7) 0.111(4) Uiso 0.294(8) 1 d D U P C 5
C20Z C 0.687(5) 0.608(2) 0.2577(16) 0.089(10) Uiso 0.198(8) 1 d D U P D 6
H20C H 0.7541 0.6519 0.2265 0.107 Uiso 0.198(8) 1 calc R U P D 6
H20D H 0.6087 0.6279 0.2490 0.107 Uiso 0.198(8) 1 calc R U P D 6
Cl1Z Cl 0.7473(10) 0.6642(11) 0.3709(10) 0.082(4) Uiso 0.198(8) 1 d D U P D 6
Cl2Z Cl 0.6456(18) 0.4543(12) 0.2063(11) 0.120(6) Uiso 0.198(8) 1 d D U P D 6


_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
C1A C2A 1.345(7) . ?
C1A C6A 1.439(6) . ?
C1A S1A 1.783(5) . ?
C2A C3A 1.459(6) . ?
C2A H2AA 0.9500 . ?
C3A C5A 1.389(6) 2_676 ?
C3A C4A 1.398(6) . ?
C4A C5A 1.380(6) . ?
C4A S1A 1.776(4) . ?
C5A O3A 1.366(8) . ?
C5A O3Z 1.376(13) . ?
C5A C3A 1.389(6) 2_676 ?
C6A C7A 1.371(7) . ?
C6A S2A 1.745(5) . ?
C7A C8A 1.413(7) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.365(7) . ?
C8A S3A 1.732(5) . ?
C9A C10A 1.428(7) . ?
C9A S2A 1.731(5) . ?
C10A C11A 1.351(8) . ?
C10A H10A 0.9500 . ?
C11A S3A 1.718(6) . ?
C11A H11A 0.9500 . ?
C1B C2B 1.350(6) . ?
C1B C6B 1.440(6) . ?
C1B S1B 1.774(5) . ?
C2B C3B 1.462(6) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.387(7) . ?
C3B C5B 1.404(6) 2_775 ?
C4B C5B 1.382(6) . ?
C4B S1B 1.769(4) . ?
C5B O3Y 1.368(12) . ?
C5B O3B 1.378(8) . ?
C5B C3B 1.404(6) 2_775 ?
C6B C7B 1.362(6) . ?
C6B S2B 1.755(5) . ?
C7B C8B 1.415(6) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.372(7) . ?
C8B S3B 1.725(4) . ?
C9B C10B 1.414(7) . ?
C9B S2B 1.730(5) . ?
C10B C11B 1.348(7) . ?
C10B H10B 0.9500 . ?
C11B S3B 1.728(6) . ?
C11B H11C 0.9500 . ?
O1A S1A 1.440(3) . ?
O2A S1A 1.437(4) . ?
O1B S1B 1.437(3) . ?
O2B S1B 1.437(3) . ?
O3A C12A 1.432(11) . ?
C12A C13A 1.519(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C18A 1.525(11) . ?
C13A C14A 1.527(11) . ?
C13A H13A 1.0000 . ?
C14A C15A 1.512(14) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.521(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.512(14) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.479(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
O3Z C12Z 1.388(15) . ?
C12Z C13Z 1.524(16) . ?
C12Z H12C 0.9900 . ?
C12Z H12D 0.9900 . ?
C13Z C14Z 1.528(16) . ?
C13Z C18Z 1.531(18) . ?
C13Z H13B 1.0000 . ?
C14Z C15Z 1.507(17) . ?
C14Z H14C 0.9900 . ?
C14Z H14Z 0.9900 . ?
C15Z C16Z 1.542(18) . ?
C15Z H15C 0.9900 . ?
C15Z H15D 0.9900 . ?
C16Z C17Z 1.509(18) . ?
C16Z H16C 0.9900 . ?
C16Z H16D 0.9900 . ?
C17Z H17D 0.9800 . ?
C17Z H17E 0.9800 . ?
C17Z H17F 0.9800 . ?
C18Z C19Z 1.518(18) . ?
C18Z H18C 0.9900 . ?
C18Z H18D 0.9900 . ?
C19Z H19D 0.9800 . ?
C19Z H19E 0.9800 . ?
C19Z H19F 0.9800 . ?
O3B C12B 1.417(10) . ?
C12B C13B 1.622(12) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B C18B 1.501(14) . ?
C13B C14B 1.537(12) . ?
C13B H13C 1.0000 . ?
C14B C15B 1.531(12) . ?
C14B H14D 0.9900 . ?
C14B H14E 0.9900 . ?
C15B C16B 1.567(15) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C16B C17B 1.496(15) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C18B C19B 1.469(13) . ?
C18B H18E 0.9900 . ?
C18B H18F 0.9900 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
O3Y C12Y 1.398(14) . ?
C12Y C13Y 1.507(16) . ?
C12Y H12G 0.9900 . ?
C12Y H12H 0.9900 . ?
C13Y C14Y 1.480(16) . ?
C13Y C18Y 1.549(17) . ?
C13Y H13D 1.0000 . ?
C14Y C15Y 1.490(17) . ?
C14Y H14F 0.9900 . ?
C14Y H14G 0.9900 . ?
C15Y C16Y 1.512(17) . ?
C15Y H15G 0.9900 . ?
C15Y H15H 0.9900 . ?
C16Y C17Y 1.517(18) . ?
C16Y H16G 0.9900 . ?
C16Y H16H 0.9900 . ?
C17Y H17J 0.9800 . ?
C17Y H17K 0.9800 . ?
C17Y H17L 0.9800 . ?
C18Y C19Y 1.552(17) . ?
C18Y H18G 0.9900 . ?
C18Y H18H 0.9900 . ?
C19Y H19J 0.9800 . ?
C19Y H19K 0.9800 . ?
C19Y H19L 0.9800 . ?
C20A Cl1A 1.774(16) . ?
C20A Cl2A 1.777(15) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20Z Cl1Z 1.768(18) . ?
C20Z Cl2Z 1.769(18) . ?
C20Z H20C 0.9900 . ?
C20Z H20D 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
C2A C1A C6A 130.1(5) . . ?
C2A C1A S1A 109.5(3) . . ?
C6A C1A S1A 120.3(4) . . ?
C1A C2A C3A 115.5(4) . . ?
C1A C2A H2AA 122.2 . . ?
C3A C2A H2AA 122.2 . . ?
C5A C3A C4A 119.8(4) 2_676 . ?
C5A C3A C2A 127.4(4) 2_676 . ?
C4A C3A C2A 112.8(4) . . ?
C5A C4A C3A 123.0(4) . . ?
C5A C4A S1A 127.9(4) . . ?
C3A C4A S1A 109.1(3) . . ?
O3A C5A C4A 118.9(6) . . ?
O3Z C5A C4A 133.1(10) . . ?
O3A C5A C3A 123.6(6) . 2_676 ?
O3Z C5A C3A 109.6(10) . 2_676 ?
C4A C5A C3A 117.2(4) . 2_676 ?
C7A C6A C1A 127.5(5) . . ?
C7A C6A S2A 113.0(4) . . ?
C1A C6A S2A 119.5(4) . . ?
C6A C7A C8A 110.6(5) . . ?
C6A C7A H7AA 124.7 . . ?
C8A C7A H7AA 124.7 . . ?
C9A C8A C7A 114.7(5) . . ?
C9A C8A S3A 110.5(4) . . ?
C7A C8A S3A 134.8(5) . . ?
C8A C9A C10A 114.6(5) . . ?
C8A C9A S2A 111.3(4) . . ?
C10A C9A S2A 134.1(5) . . ?
C11A C10A C9A 109.8(6) . . ?
C11A C10A H10A 125.1 . . ?
C9A C10A H10A 125.1 . . ?
C10A C11A S3A 114.4(4) . . ?
C10A C11A H11A 122.8 . . ?
S3A C11A H11A 122.8 . . ?
C2B C1B C6B 130.3(5) . . ?
C2B C1B S1B 109.8(4) . . ?
C6B C1B S1B 119.8(3) . . ?
C1B C2B C3B 114.2(4) . . ?
C1B C2B H2BA 122.9 . . ?
C3B C2B H2BA 122.9 . . ?
C4B C3B C5B 119.9(4) . 2_775 ?
C4B C3B C2B 113.9(4) . . ?
C5B C3B C2B 126.2(4) 2_775 . ?
C5B C4B C3B 122.9(4) . . ?
C5B C4B S1B 128.5(4) . . ?
C3B C4B S1B 108.6(4) . . ?
O3Y C5B C4B 134.8(8) . . ?
O3B C5B C4B 118.1(5) . . ?
O3Y C5B C3B 107.6(7) . 2_775 ?
O3B C5B C3B 124.2(6) . 2_775 ?
C4B C5B C3B 117.2(4) . 2_775 ?
C7B C6B C1B 127.9(5) . . ?
C7B C6B S2B 111.8(4) . . ?
C1B C6B S2B 120.3(3) . . ?
C6B C7B C8B 111.8(5) . . ?
C6B C7B H7BA 124.1 . . ?
C8B C7B H7BA 124.1 . . ?
C9B C8B C7B 114.4(4) . . ?
C9B C8B S3B 110.7(4) . . ?
C7B C8B S3B 134.8(4) . . ?
C8B C9B C10B 114.2(4) . . ?
C8B C9B S2B 110.7(4) . . ?
C10B C9B S2B 135.1(4) . . ?
C11B C10B C9B 110.8(5) . . ?
C11B C10B H10B 124.6 . . ?
C9B C10B H10B 124.6 . . ?
C10B C11B S3B 113.6(4) . . ?
C10B C11B H11C 123.2 . . ?
S3B C11B H11C 123.2 . . ?
O2A S1A O1A 118.2(2) . . ?
O2A S1A C4A 111.7(2) . . ?
O1A S1A C4A 110.5(2) . . ?
O2A S1A C1A 111.0(2) . . ?
O1A S1A C1A 109.5(2) . . ?
C4A S1A C1A 93.0(2) . . ?
C9A S2A C6A 90.4(3) . . ?
C11A S3A C8A 90.7(3) . . ?
O1B S1B O2B 118.1(2) . . ?
O1B S1B C4B 110.8(2) . . ?
O2B S1B C4B 111.1(2) . . ?
O1B S1B C1B 109.5(2) . . ?
O2B S1B C1B 111.2(2) . . ?
C4B S1B C1B 93.4(2) . . ?
C9B S2B C6B 91.2(2) . . ?
C8B S3B C11B 90.7(2) . . ?
C5A O3A C12A 113.0(9) . . ?
O3A C12A C13A 106.5(8) . . ?
O3A C12A H12A 110.4 . . ?
C13A C12A H12A 110.4 . . ?
O3A C12A H12B 110.4 . . ?
C13A C12A H12B 110.4 . . ?
H12A C12A H12B 108.6 . . ?
C12A C13A C18A 111.5(8) . . ?
C12A C13A C14A 109.5(9) . . ?
C18A C13A C14A 114.3(9) . . ?
C12A C13A H13A 107.1 . . ?
C18A C13A H13A 107.1 . . ?
C14A C13A H13A 107.1 . . ?
C15A C14A C13A 113.0(10) . . ?
C15A C14A H14A 109.0 . . ?
C13A C14A H14A 109.0 . . ?
C15A C14A H14B 109.0 . . ?
C13A C14A H14B 109.0 . . ?
H14A C14A H14B 107.8 . . ?
C14A C15A C16A 113.1(13) . . ?
C14A C15A H15A 109.0 . . ?
C16A C15A H15A 109.0 . . ?
C14A C15A H15B 109.0 . . ?
C16A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C17A C16A C15A 110.1(11) . . ?
C17A C16A H16A 109.6 . . ?
C15A C16A H16A 109.6 . . ?
C17A C16A H16B 109.6 . . ?
C15A C16A H16B 109.6 . . ?
H16A C16A H16B 108.2 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C13A 115.9(11) . . ?
C19A C18A H18A 108.3 . . ?
C13A C18A H18A 108.3 . . ?
C19A C18A H18B 108.3 . . ?
C13A C18A H18B 108.3 . . ?
H18A C18A H18B 107.4 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C5A O3Z C12Z 120.2(16) . . ?
O3Z C12Z C13Z 110.8(13) . . ?
O3Z C12Z H12C 109.5 . . ?
C13Z C12Z H12C 109.5 . . ?
O3Z C12Z H12D 109.5 . . ?
C13Z C12Z H12D 109.5 . . ?
H12C C12Z H12D 108.1 . . ?
C12Z C13Z C14Z 109.6(14) . . ?
C12Z C13Z C18Z 111.2(15) . . ?
C14Z C13Z C18Z 112.3(15) . . ?
C12Z C13Z H13B 107.9 . . ?
C14Z C13Z H13B 107.9 . . ?
C18Z C13Z H13B 107.9 . . ?
C15Z C14Z C13Z 114.7(14) . . ?
C15Z C14Z H14C 108.6 . . ?
C13Z C14Z H14C 108.6 . . ?
C15Z C14Z H14Z 108.6 . . ?
C13Z C14Z H14Z 108.6 . . ?
H14C C14Z H14Z 107.6 . . ?
C14Z C15Z C16Z 111.0(16) . . ?
C14Z C15Z H15C 109.4 . . ?
C16Z C15Z H15C 109.4 . . ?
C14Z C15Z H15D 109.4 . . ?
C16Z C15Z H15D 109.4 . . ?
H15C C15Z H15D 108.0 . . ?
C17Z C16Z C15Z 111.2(15) . . ?
C17Z C16Z H16C 109.4 . . ?
C15Z C16Z H16C 109.4 . . ?
C17Z C16Z H16D 109.4 . . ?
C15Z C16Z H16D 109.4 . . ?
H16C C16Z H16D 108.0 . . ?
C16Z C17Z H17D 109.5 . . ?
C16Z C17Z H17E 109.5 . . ?
H17D C17Z H17E 109.5 . . ?
C16Z C17Z H17F 109.5 . . ?
H17D C17Z H17F 109.5 . . ?
H17E C17Z H17F 109.5 . . ?
C19Z C18Z C13Z 112.3(16) . . ?
C19Z C18Z H18C 109.2 . . ?
C13Z C18Z H18C 109.2 . . ?
C19Z C18Z H18D 109.2 . . ?
C13Z C18Z H18D 109.2 . . ?
H18C C18Z H18D 107.9 . . ?
C18Z C19Z H19D 109.5 . . ?
C18Z C19Z H19E 109.5 . . ?
H19D C19Z H19E 109.5 . . ?
C18Z C19Z H19F 109.5 . . ?
H19D C19Z H19F 109.5 . . ?
H19E C19Z H19F 109.5 . . ?
C5B O3B C12B 113.6(7) . . ?
O3B C12B C13B 103.8(8) . . ?
O3B C12B H12E 111.0 . . ?
C13B C12B H12E 111.0 . . ?
O3B C12B H12F 111.0 . . ?
C13B C12B H12F 111.0 . . ?
H12E C12B H12F 109.0 . . ?
C18B C13B C14B 112.6(12) . . ?
C18B C13B C12B 102.6(10) . . ?
C14B C13B C12B 106.3(9) . . ?
C18B C13B H13C 111.6 . . ?
C14B C13B H13C 111.6 . . ?
C12B C13B H13C 111.6 . . ?
C15B C14B C13B 116.2(10) . . ?
C15B C14B H14D 108.2 . . ?
C13B C14B H14D 108.2 . . ?
C15B C14B H14E 108.2 . . ?
C13B C14B H14E 108.2 . . ?
H14D C14B H14E 107.4 . . ?
C14B C15B C16B 110.2(10) . . ?
C14B C15B H15E 109.6 . . ?
C16B C15B H15E 109.6 . . ?
C14B C15B H15F 109.6 . . ?
C16B C15B H15F 109.6 . . ?
H15E C15B H15F 108.1 . . ?
C17B C16B C15B 115.4(14) . . ?
C17B C16B H16E 108.4 . . ?
C15B C16B H16E 108.4 . . ?
C17B C16B H16F 108.4 . . ?
C15B C16B H16F 108.4 . . ?
H16E C16B H16F 107.5 . . ?
C16B C17B H17G 109.5 . . ?
C16B C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
C16B C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C19B C18B C13B 117.6(12) . . ?
C19B C18B H18E 107.9 . . ?
C13B C18B H18E 107.9 . . ?
C19B C18B H18F 107.9 . . ?
C13B C18B H18F 107.9 . . ?
H18E C18B H18F 107.2 . . ?
C18B C19B H19G 109.5 . . ?
C18B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C18B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C5B O3Y C12Y 121.3(13) . . ?
O3Y C12Y C13Y 109.2(13) . . ?
O3Y C12Y H12G 109.8 . . ?
C13Y C12Y H12G 109.8 . . ?
O3Y C12Y H12H 109.8 . . ?
C13Y C12Y H12H 109.8 . . ?
H12G C12Y H12H 108.3 . . ?
C14Y C13Y C12Y 116.3(15) . . ?
C14Y C13Y C18Y 111.6(15) . . ?
C12Y C13Y C18Y 111.5(15) . . ?
C14Y C13Y H13D 105.5 . . ?
C12Y C13Y H13D 105.5 . . ?
C18Y C13Y H13D 105.5 . . ?
C13Y C14Y C15Y 115.5(13) . . ?
C13Y C14Y H14F 108.4 . . ?
C15Y C14Y H14F 108.4 . . ?
C13Y C14Y H14G 108.4 . . ?
C15Y C14Y H14G 108.4 . . ?
H14F C14Y H14G 107.5 . . ?
C14Y C15Y C16Y 114.9(15) . . ?
C14Y C15Y H15G 108.5 . . ?
C16Y C15Y H15G 108.5 . . ?
C14Y C15Y H15H 108.5 . . ?
C16Y C15Y H15H 108.5 . . ?
H15G C15Y H15H 107.5 . . ?
C15Y C16Y C17Y 110.9(15) . . ?
C15Y C16Y H16G 109.5 . . ?
C17Y C16Y H16G 109.5 . . ?
C15Y C16Y H16H 109.5 . . ?
C17Y C16Y H16H 109.5 . . ?
H16G C16Y H16H 108.1 . . ?
C16Y C17Y H17J 109.5 . . ?
C16Y C17Y H17K 109.5 . . ?
H17J C17Y H17K 109.5 . . ?
C16Y C17Y H17L 109.5 . . ?
H17J C17Y H17L 109.5 . . ?
H17K C17Y H17L 109.5 . . ?
C13Y C18Y C19Y 108.1(13) . . ?
C13Y C18Y H18G 110.1 . . ?
C19Y C18Y H18G 110.1 . . ?
C13Y C18Y H18H 110.1 . . ?
C19Y C18Y H18H 110.1 . . ?
H18G C18Y H18H 108.4 . . ?
C18Y C19Y H19J 109.5 . . ?
C18Y C19Y H19K 109.5 . . ?
H19J C19Y H19K 109.5 . . ?
C18Y C19Y H19L 109.5 . . ?
H19J C19Y H19L 109.5 . . ?
H19K C19Y H19L 109.5 . . ?
Cl1A C20A Cl2A 113.3(13) . . ?
Cl1A C20A H20A 108.9 . . ?
Cl2A C20A H20A 108.9 . . ?
Cl1A C20A H20B 108.9 . . ?
Cl2A C20A H20B 108.9 . . ?
H20A C20A H20B 107.7 . . ?
Cl1Z C20Z Cl2Z 117.9(17) . . ?
Cl1Z C20Z H20C 107.8 . . ?
Cl2Z C20Z H20C 107.8 . . ?
Cl1Z C20Z H20D 107.8 . . ?
Cl2Z C20Z H20D 107.8 . . ?
H20C C20Z H20D 107.2 . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.080



