# Supplementary Information (SI) for Chemical Science.
# 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_ARO-11
_database_code_depnum_ccdc_archive 'CCDC 2303698'
loop_
_audit_author_name
_audit_author_address
'Ruiying Zhang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H78 O4 S2, 2(C H Cl3)'
_chemical_formula_sum            'C84 H80 Cl6 O4 S2'
_chemical_formula_weight         1430.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOSCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.5478(5)
_cell_length_b                   20.7666(2)
_cell_length_c                   31.3909(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.188(2)
_cell_angle_gamma                90
_cell_volume                     15631.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34641
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      55.9220
_cell_measurement_theta_min      2.2670
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79840
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        52.932
_diffrn_reflns_theta_max         52.932
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  15.00   0.50    0.64    --   -1.41 -53.00 123.00  176
  2  ω      5.00  67.00   0.50    0.64    --   -1.41  53.00 -91.00  124
  3  ω     47.00 137.00   0.50    2.54    --   67.13  53.00 -91.00  180
  4  ω      7.00  74.00   0.50    2.54    --   67.13 -53.00 123.00  134
  5  ω    -60.00   3.00   0.50    2.54    --  -69.95  53.00 -91.00  126
  6  ω   -142.00 -56.00   0.50    2.54    --  -69.95 -53.00 123.00  172
  7  ω     -4.00  29.00   0.50    0.64    --   -1.41 -99.00-180.00   66
  8  ω      6.00  31.00   0.50    0.64    --   -1.41 -99.00   0.00   50
  9  ω     11.00  95.00   0.50    2.54    --   67.13 -77.00 120.00  168
 10  ω     63.00  89.00   0.50    2.54    --   67.13  77.00 -60.00   52
 11  ω     22.00  92.00   0.50    2.54    --   67.13-125.00 120.00  140
 12  ω    113.00 138.00   0.50    2.54    --   67.13  77.00 -60.00   50
 13  ω     69.00  95.00   0.50    2.54    --   67.13 -99.00-150.00   52
 14  ω     -4.00  64.00   0.50    2.54    --   67.13 -99.00-150.00  136
 15  ω    -22.00   4.00   0.50    2.54    --  -69.95  57.00  60.00   52
 16  ω    -93.00 -47.00   0.50    2.54    --  -69.95  57.00  60.00   92
 17  ω   -109.00 -20.00   0.50    2.54    --  -69.95 125.00 -90.00  178
 18  ω    -73.00 -48.00   0.50    2.54    --  -69.95 -57.00-120.00   50
 19  ω   -134.00-102.00   0.50    2.54    --  -69.95 -57.00-120.00   64
 20  ω   -132.00 -92.00   0.50    2.54    --  -69.95 -99.00-120.00   80
 21  ω   -119.00 -83.00   0.50    2.54    --  -69.95-125.00-150.00   72
 22  ω   -110.00 -22.00   0.50    2.54    --  -69.95 125.00   0.00  176
 23  ω   -140.00 -81.00   0.50    2.54    --  -69.95-125.00-120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437449000
_diffrn_orient_matrix_UB_12      0.0321592000
_diffrn_orient_matrix_UB_13      -0.0281568000
_diffrn_orient_matrix_UB_21      0.0346854000
_diffrn_orient_matrix_UB_22      0.0426333000
_diffrn_orient_matrix_UB_23      -0.0082310000
_diffrn_orient_matrix_UB_31      0.0020402000
_diffrn_orient_matrix_UB_32      -0.0361457000
_diffrn_orient_matrix_UB_33      -0.0347038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'Ga K\a'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11243
_reflns_number_total             13676
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²+58.5928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cl1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C83(H83), C84(H84)
3.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C48(H48), C47(H47), C56(H56), C39(H39), C67(H67), C54(H54),
 C75(H75), C86(H86), C40(H40), C11(H11), C76(H76), C70(H70), C2(H2), C9(H9),
 C29(H29), C8(H8), C78(H78), C44(H44), C43(H43), C32(H32), C1(H1), C31(H31),
 C69(H69)
3.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C58(H58A,H58B,
 H58C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C59(H59A,H59B,H59C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C),
 C34(H34A,H34B,H34C), C81(H81A,H81B,H81C), C36(H36A,H36B,H36C), C72(H72A,H72B,
 H72C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S2 S 0.57099(3) 0.56885(4) 0.57130(3) 0.0217(2) Uani 1 1 d . . . . .
S1 S 0.66534(4) 0.17383(4) 0.33762(3) 0.0278(2) Uani 1 1 d . . . . .
Cl4 Cl 0.74383(7) 0.55725(8) 0.74608(7) 0.0831(5) Uani 1 1 d . . . . .
Cl5 Cl 0.64979(7) 0.64334(8) 0.72995(7) 0.0818(5) Uani 1 1 d . . . . .
Cl6 Cl 0.74252(8) 0.67999(8) 0.70310(7) 0.0840(5) Uani 1 1 d . . . . .
Cl1 Cl 0.82239(9) 0.00715(13) 0.39129(10) 0.1226(8) Uani 1 1 d . U . . .
O3 O 0.56036(11) 0.60288(11) 0.52927(8) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.62741(10) 0.56936(11) 0.60278(8) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.72497(11) 0.16973(12) 0.35513(9) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.64096(12) 0.23191(12) 0.31343(9) 0.0342(6) Uani 1 1 d . . . . .
Cl2 Cl 0.71090(12) -0.04789(14) 0.36239(13) 0.1446(11) Uani 1 1 d . . . . .
Cl3 Cl 0.75575(13) 0.0282(2) 0.44325(12) 0.1657(14) Uani 1 1 d . . . . .
C38 C 0.62223(15) 0.28840(16) 0.47609(11) 0.0230(7) Uani 1 1 d . . . . .
C49 C 0.54704(14) 0.48839(15) 0.56414(11) 0.0203(7) Uani 1 1 d . . . . .
C50 C 0.50927(14) 0.47894(15) 0.58572(11) 0.0213(7) Uani 1 1 d . . . . .
C41 C 0.60589(14) 0.33920(16) 0.50042(11) 0.0221(7) Uani 1 1 d . . . . .
C46 C 0.56941(14) 0.43903(16) 0.54452(11) 0.0211(7) Uani 1 1 d . . . . .
C52 C 0.52422(14) 0.36276(15) 0.58056(11) 0.0217(7) Uani 1 1 d . . . . .
C51 C 0.50182(14) 0.41419(16) 0.59895(11) 0.0220(7) Uani 1 1 d . . . . .
C63 C 0.51821(16) 0.65510(16) 0.61360(11) 0.0254(7) Uani 1 1 d . . . . .
C53 C 0.52407(15) 0.30103(16) 0.59959(12) 0.0257(7) Uani 1 1 d . . . . .
H53 H 0.539023 0.265732 0.588295 0.031 Uiso 1 1 calc R U . . .
C45 C 0.55192(14) 0.37577(16) 0.54794(11) 0.0211(7) Uani 1 1 d . . . . .
C62 C 0.52282(15) 0.59158(16) 0.59756(11) 0.0229(7) Uani 1 1 d . . . . .
C66 C 0.44077(15) 0.55310(16) 0.61096(11) 0.0245(7) Uani 1 1 d . . . . .
C61 C 0.48970(15) 0.54096(16) 0.59918(11) 0.0224(7) Uani 1 1 d . . . . .
C64 C 0.47589(16) 0.66474(16) 0.63248(12) 0.0262(7) Uani 1 1 d . . . . .
C65 C 0.43583(16) 0.61401(17) 0.62947(12) 0.0259(7) Uani 1 1 d . . . . .
C48 C 0.62575(14) 0.40344(16) 0.50141(11) 0.0229(7) Uani 1 1 d . . . . .
H48 H 0.653205 0.412459 0.488131 0.027 Uiso 1 1 calc R U . . .
C47 C 0.60662(15) 0.45183(16) 0.52071(11) 0.0231(7) Uani 1 1 d . . . . .
H47 H 0.618097 0.494803 0.518389 0.028 Uiso 1 1 calc R U . . .
C42 C 0.56571(14) 0.32642(15) 0.52105(11) 0.0214(7) Uani 1 1 d . . . . .
C37 C 0.59640(16) 0.22739(16) 0.47106(12) 0.0262(8) Uani 1 1 d . . . . .
C4 C 0.56477(16) 0.02448(17) 0.29871(12) 0.0275(8) Uani 1 1 d . . . . .
C12 C 0.63710(16) 0.09225(17) 0.26123(12) 0.0276(8) Uani 1 1 d . . . . .
C56 C 0.48196(15) 0.40149(16) 0.63524(12) 0.0241(7) Uani 1 1 d . . . . .
H56 H 0.468688 0.436514 0.648135 0.029 Uiso 1 1 calc R U . . .
C26 C 0.61021(16) 0.17827(16) 0.44447(12) 0.0264(8) Uani 1 1 d . . . . .
C25 C 0.64135(16) 0.19641(16) 0.41744(12) 0.0264(7) Uani 1 1 d . . . . .
C24 C 0.63803(16) 0.15537(17) 0.38044(12) 0.0273(8) Uani 1 1 d . . . . .
C39 C 0.66273(15) 0.29951(16) 0.45491(12) 0.0255(7) Uani 1 1 d . . . . .
H39 H 0.684683 0.337570 0.461818 0.031 Uiso 1 1 calc R U . . .
C23 C 0.61004(15) 0.09811(16) 0.37139(12) 0.0264(8) Uani 1 1 d . . . . .
C67 C 0.39623(16) 0.50872(17) 0.60102(12) 0.0281(8) Uani 1 1 d . . . . .
H67 H 0.398813 0.469430 0.586370 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66979(15) 0.11717(17) 0.19903(12) 0.0271(8) Uani 1 1 d . . . . .
C55 C 0.48112(15) 0.34121(17) 0.65235(12) 0.0254(7) Uani 1 1 d . . . . .
C54 C 0.50328(17) 0.29031(17) 0.63350(12) 0.0291(8) Uani 1 1 d . . . . .
H54 H 0.503593 0.247821 0.644810 0.035 Uiso 1 1 calc R U . . .
C28 C 0.59639(16) 0.06992(17) 0.40835(13) 0.0284(8) Uani 1 1 d . . . . .
C75 C 0.47430(17) 0.72577(17) 0.65167(12) 0.0314(8) Uani 1 1 d . . . . .
H75 H 0.447101 0.734052 0.665338 0.038 Uiso 1 1 calc R U . . .
C86 C 0.51975(16) 0.00135(17) 0.31078(13) 0.0295(8) Uani 1 1 d . . . . .
H86 H 0.515700 0.016589 0.338015 0.035 Uiso 1 1 calc R U . . .
C40 C 0.67025(15) 0.25646(16) 0.42507(12) 0.0264(7) Uani 1 1 d . . . . .
H40 H 0.694857 0.266311 0.409181 0.032 Uiso 1 1 calc R U . . .
C11 C 0.66835(16) 0.13015(17) 0.24175(13) 0.0285(8) Uani 1 1 d . . . . .
H11 H 0.689027 0.165595 0.258347 0.034 Uiso 1 1 calc R U . . .
C76 C 0.51117(18) 0.77344(17) 0.65103(13) 0.0331(9) Uani 1 1 d . . . . .
H76 H 0.508400 0.814108 0.663949 0.040 Uiso 1 1 calc R U . . .
C14 C 0.60259(16) 0.07286(16) 0.32512(12) 0.0265(8) Uani 1 1 d . . . . .
C70 C 0.38825(17) 0.62415(17) 0.64217(13) 0.0307(8) Uani 1 1 d . . . . .
H70 H 0.384831 0.663393 0.656546 0.037 Uiso 1 1 calc R U . . .
C77 C 0.55311(17) 0.76416(17) 0.63185(12) 0.0306(8) Uani 1 1 d . . . . .
C27 C 0.59554(16) 0.11049(16) 0.44440(13) 0.0277(8) Uani 1 1 d . . . . .
C3 C 0.56903(16) 0.00556(17) 0.25661(12) 0.0273(8) Uani 1 1 d . . . . .
C2 C 0.53193(16) -0.04273(19) 0.23173(13) 0.0322(8) Uani 1 1 d . . . . .
H2 H 0.535885 -0.059147 0.204759 0.039 Uiso 1 1 calc R U . . .
C9 C 0.64137(16) 0.06172(18) 0.17686(12) 0.0294(8) Uani 1 1 d . . . . .
H9 H 0.643203 0.050284 0.148100 0.035 Uiso 1 1 calc R U . . .
C29 C 0.59229(17) 0.00230(17) 0.41253(13) 0.0308(8) Uani 1 1 d . . . . .
H29 H 0.593760 -0.024377 0.388383 0.037 Uiso 1 1 calc R U . . .
C13 C 0.63440(16) 0.10611(17) 0.30514(13) 0.0286(8) Uani 1 1 d . . . . .
C8 C 0.61108(16) 0.02377(18) 0.19580(13) 0.0293(8) Uani 1 1 d . . . . .
H8 H 0.592650 -0.013297 0.179842 0.035 Uiso 1 1 calc R U . . .
C78 C 0.55569(16) 0.70486(16) 0.61311(12) 0.0271(8) Uani 1 1 d . . . . .
H78 H 0.583158 0.697265 0.599600 0.032 Uiso 1 1 calc R U . . .
C6 C 0.48138(16) -0.04250(18) 0.28461(14) 0.0317(8) Uani 1 1 d . . . . .
C44 C 0.55074(16) 0.21998(17) 0.48713(12) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.529920 0.181058 0.480896 0.033 Uiso 1 1 calc R U . . .
C19 C 0.70306(16) 0.16134(18) 0.17898(13) 0.0302(8) Uani 1 1 d . . . . .
C7 C 0.60665(15) 0.03836(17) 0.23812(12) 0.0269(7) Uani 1 1 d . . . . .
C43 C 0.53630(15) 0.26694(17) 0.51104(12) 0.0258(7) Uani 1 1 d . . . . .
H43 H 0.505877 0.259963 0.521320 0.031 Uiso 1 1 calc R U . . .
C68 C 0.34922(16) 0.52035(18) 0.61181(13) 0.0300(8) Uani 1 1 d . . . . .
C15 C 0.42967(17) -0.06329(19) 0.29524(15) 0.0351(9) Uani 1 1 d . . . . .
C57 C 0.46076(18) 0.32654(17) 0.69192(13) 0.0334(9) Uani 1 1 d . . . . .
C32 C 0.58735(18) 0.08071(18) 0.48195(13) 0.0348(9) Uani 1 1 d . . . . .
H32 H 0.584561 0.106777 0.505941 0.042 Uiso 1 1 calc R U . . .
C1 C 0.49058(17) -0.06624(19) 0.24566(14) 0.0351(9) Uani 1 1 d . . . . .
H1 H 0.467260 -0.099634 0.228586 0.042 Uiso 1 1 calc R U . . .
C79 C 0.59402(18) 0.81861(17) 0.63311(13) 0.0340(9) Uani 1 1 d . . . . .
C31 C 0.5833(2) 0.01503(19) 0.48479(14) 0.0388(10) Uani 1 1 d . . . . .
H31 H 0.578344 -0.003326 0.510858 0.047 Uiso 1 1 calc R U . . .
C30 C 0.58634(19) -0.02593(18) 0.44960(14) 0.0367(9) Uani 1 1 d . . . . .
C71 C 0.29881(17) 0.4748(2) 0.59858(15) 0.0393(9) Uani 1 1 d . . . . .
C69 C 0.34743(17) 0.57893(19) 0.63423(13) 0.0330(8) Uani 1 1 d . . . . .
H69 H 0.316781 0.586971 0.644050 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4375(2) 0.38696(19) 0.70722(15) 0.0391(10) Uani 1 1 d . . . . .
H60A H 0.467655 0.418232 0.719805 0.059 Uiso 1 1 calc R U . . .
H60B H 0.421691 0.375204 0.730477 0.059 Uiso 1 1 calc R U . . .
H60C H 0.408399 0.406032 0.681136 0.059 Uiso 1 1 calc R U . . .
C21 C 0.76467(17) 0.1564(2) 0.20792(13) 0.0367(9) Uani 1 1 d . . . . .
H21A H 0.776711 0.111384 0.209129 0.055 Uiso 1 1 calc R U . . .
H21B H 0.770197 0.171607 0.238716 0.055 Uiso 1 1 calc R U . . .
H21C H 0.786684 0.182889 0.194513 0.055 Uiso 1 1 calc R U . . .
C20 C 0.69601(17) 0.1437(2) 0.12985(13) 0.0360(9) Uani 1 1 d . . . . .
H20A H 0.717414 0.173805 0.118259 0.054 Uiso 1 1 calc R U . . .
H20B H 0.656472 0.146144 0.110997 0.054 Uiso 1 1 calc R U . . .
H20C H 0.709630 0.099764 0.128897 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5087(2) 0.3009(2) 0.73198(14) 0.0439(11) Uani 1 1 d . . . . .
H58A H 0.522070 0.260281 0.723456 0.066 Uiso 1 1 calc R U . . .
H58B H 0.495929 0.293337 0.757612 0.066 Uiso 1 1 calc R U . . .
H58C H 0.539168 0.332345 0.740735 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6827(2) 0.2315(2) 0.17923(16) 0.0430(10) Uani 1 1 d . . . . .
H22A H 0.687535 0.244291 0.210408 0.064 Uiso 1 1 calc R U . . .
H22B H 0.643154 0.234392 0.160434 0.064 Uiso 1 1 calc R U . . .
H22C H 0.704469 0.260206 0.166989 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4178(2) -0.1341(2) 0.2857(2) 0.0504(12) Uani 1 1 d . . . . .
H16A H 0.411360 -0.142778 0.253648 0.076 Uiso 1 1 calc R U . . .
H16B H 0.384479 -0.146014 0.292712 0.076 Uiso 1 1 calc R U . . .
H16C H 0.449680 -0.159386 0.304679 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5880(2) -0.09918(19) 0.45688(16) 0.0500(13) Uani 1 1 d . . . . .
C59 C 0.4138(2) 0.2758(2) 0.67648(17) 0.0491(12) Uani 1 1 d . . . . .
H59A H 0.383093 0.292433 0.650424 0.074 Uiso 1 1 calc R U . . .
H59B H 0.400172 0.266677 0.701465 0.074 Uiso 1 1 calc R U . . .
H59C H 0.428286 0.236163 0.667764 0.074 Uiso 1 1 calc R U . . .
C73 C 0.3100(2) 0.4122(2) 0.5779(2) 0.0548(13) Uani 1 1 d . . . . .
H73A H 0.315490 0.421430 0.549086 0.082 Uiso 1 1 calc R U . . .
H73B H 0.278036 0.383163 0.572325 0.082 Uiso 1 1 calc R U . . .
H73C H 0.343518 0.391645 0.598820 0.082 Uiso 1 1 calc R U . . .
C74 C 0.2829(2) 0.4588(2) 0.64045(17) 0.0463(11) Uani 1 1 d . . . . .
H74A H 0.314723 0.438596 0.663722 0.069 Uiso 1 1 calc R U . . .
H74B H 0.251144 0.429093 0.631691 0.069 Uiso 1 1 calc R U . . .
H74C H 0.272729 0.498484 0.652582 0.069 Uiso 1 1 calc R U . . .
C80 C 0.6360(2) 0.8000(2) 0.61111(18) 0.0522(12) Uani 1 1 d . . . . .
H80A H 0.616391 0.788734 0.579246 0.078 Uiso 1 1 calc R U . . .
H80B H 0.657705 0.762860 0.627045 0.078 Uiso 1 1 calc R U . . .
H80C H 0.661147 0.836301 0.612793 0.078 Uiso 1 1 calc R U . . .
C82 C 0.5619(2) 0.8776(2) 0.6081(2) 0.0582(14) Uani 1 1 d . . . . .
H82A H 0.587874 0.913288 0.610812 0.087 Uiso 1 1 calc R U . . .
H82B H 0.533997 0.890117 0.621573 0.087 Uiso 1 1 calc R U . . .
H82C H 0.543146 0.867011 0.576012 0.087 Uiso 1 1 calc R U . . .
C34 C 0.5903(3) -0.1358(2) 0.41510(17) 0.0548(14) Uani 1 1 d . . . . .
H34A H 0.557557 -0.124649 0.388704 0.082 Uiso 1 1 calc R U . . .
H34B H 0.590384 -0.182238 0.420702 0.082 Uiso 1 1 calc R U . . .
H34C H 0.624254 -0.123916 0.409215 0.082 Uiso 1 1 calc R U . . .
C81 C 0.6266(2) 0.8368(2) 0.68292(16) 0.0513(12) Uani 1 1 d . . . . .
H81A H 0.648807 0.799891 0.698603 0.077 Uiso 1 1 calc R U . . .
H81B H 0.600232 0.848906 0.698031 0.077 Uiso 1 1 calc R U . . .
H81C H 0.651302 0.873233 0.683770 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5359(3) -0.1201(2) 0.4666(2) 0.0692(18) Uani 1 1 d . . . . .
H36A H 0.535608 -0.099657 0.494596 0.104 Uiso 1 1 calc R U . . .
H36B H 0.536136 -0.167031 0.470000 0.104 Uiso 1 1 calc R U . . .
H36C H 0.502629 -0.107110 0.441287 0.104 Uiso 1 1 calc R U . . .
C72 C 0.2501(2) 0.5095(3) 0.56345(17) 0.0530(12) Uani 1 1 d . . . . .
H72A H 0.241163 0.548707 0.576923 0.080 Uiso 1 1 calc R U . . .
H72B H 0.217495 0.481110 0.553770 0.080 Uiso 1 1 calc R U . . .
H72C H 0.260496 0.520982 0.537136 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3802(2) -0.0256(2) 0.2636(3) 0.0675(17) Uani 1 1 d . . . . .
H17A H 0.385310 0.020386 0.270976 0.101 Uiso 1 1 calc R U . . .
H17B H 0.345754 -0.040636 0.267377 0.101 Uiso 1 1 calc R U . . .
H17C H 0.377892 -0.032218 0.232070 0.101 Uiso 1 1 calc R U . . .
C35 C 0.6408(3) -0.1153(2) 0.49745(18) 0.0645(16) Uani 1 1 d . . . . .
H35A H 0.673855 -0.102277 0.490557 0.097 Uiso 1 1 calc R U . . .
H35B H 0.642179 -0.161752 0.503236 0.097 Uiso 1 1 calc R U . . .
H35C H 0.639900 -0.092139 0.524395 0.097 Uiso 1 1 calc R U . . .
C83 C 0.7036(3) 0.6154(3) 0.7110(2) 0.0658(15) Uani 1 1 d . . . . .
H83 H 0.685221 0.595024 0.680588 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4348(3) -0.0482(4) 0.3436(2) 0.085(2) Uani 1 1 d . U . . .
H18A H 0.463388 -0.075918 0.364411 0.128 Uiso 1 1 calc R U . . .
H18B H 0.398974 -0.055846 0.347639 0.128 Uiso 1 1 calc R U . . .
H18C H 0.445545 -0.002955 0.350267 0.128 Uiso 1 1 calc R U . . .
C84 C 0.7557(4) 0.0161(4) 0.3844(3) 0.105(3) Uani 1 1 d . U . . .
H84 H 0.740936 0.055642 0.365983 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O3 1.438(2) . ?
S2 O4 1.439(3) . ?
S2 C49 1.767(3) . ?
S2 C62 1.766(3) . ?
S1 O1 1.433(3) . ?
S1 O2 1.447(3) . ?
S1 C24 1.757(3) . ?
S1 C13 1.757(4) . ?
Cl4 C83 1.717(7) . ?
Cl5 C83 1.775(6) . ?
Cl6 C83 1.737(6) . ?
Cl1 C84 1.653(9) . ?
Cl2 C84 1.734(10) . ?
Cl3 C84 1.864(10) . ?
C38 C41 1.446(5) . ?
C38 C37 1.412(5) . ?
C38 C39 1.429(5) . ?
C49 C50 1.371(5) . ?
C49 C46 1.414(4) . ?
C50 C51 1.439(5) . ?
C50 C61 1.494(4) . ?
C41 C48 1.424(5) . ?
C41 C42 1.415(5) . ?
C46 C45 1.404(5) . ?
C46 C47 1.422(5) . ?
C52 C51 1.425(5) . ?
C52 C53 1.415(5) . ?
C52 C45 1.457(4) . ?
C51 C56 1.422(5) . ?
C63 C62 1.431(5) . ?
C63 C64 1.415(5) . ?
C63 C78 1.413(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(5) . ?
C45 C42 1.446(4) . ?
C62 C61 1.362(5) . ?
C66 C61 1.443(5) . ?
C66 C65 1.416(5) . ?
C66 C67 1.413(5) . ?
C64 C65 1.449(5) . ?
C64 C75 1.410(5) . ?
C65 C70 1.420(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.349(5) . ?
C47 H47 0.9500 . ?
C42 C43 1.423(5) . ?
C37 C26 1.437(5) . ?
C37 C44 1.430(5) . ?
C4 C86 1.414(5) . ?
C4 C14 1.441(5) . ?
C4 C3 1.419(5) . ?
C12 C11 1.403(5) . ?
C12 C13 1.433(5) . ?
C12 C7 1.412(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.365(5) . ?
C26 C25 1.400(5) . ?
C26 C27 1.456(5) . ?
C25 C24 1.419(5) . ?
C25 C40 1.427(5) . ?
C24 C23 1.366(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(5) . ?
C23 C28 1.445(5) . ?
C23 C14 1.493(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(5) . ?
C10 C11 1.381(5) . ?
C10 C9 1.410(5) . ?
C10 C19 1.526(5) . ?
C55 C54 1.421(5) . ?
C55 C57 1.533(5) . ?
C54 H54 0.9500 . ?
C28 C27 1.417(5) . ?
C28 C29 1.418(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.371(6) . ?
C86 H86 0.9500 . ?
C86 C6 1.382(5) . ?
C40 H40 0.9500 . ?
C11 H11 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.412(5) . ?
C14 C13 1.372(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.361(6) . ?
C77 C78 1.376(5) . ?
C77 C79 1.531(5) . ?
C27 C32 1.409(5) . ?
C3 C2 1.415(5) . ?
C3 C7 1.452(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.365(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(5) . ?
C78 H78 0.9500 . ?
C6 C15 1.532(5) . ?
C6 C1 1.411(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.357(5) . ?
C19 C21 1.525(6) . ?
C19 C20 1.535(5) . ?
C19 C22 1.548(6) . ?
C43 H43 0.9500 . ?
C68 C71 1.535(6) . ?
C68 C69 1.414(5) . ?
C15 C16 1.510(6) . ?
C15 C17 1.527(7) . ?
C15 C18 1.512(7) . ?
C57 C60 1.534(5) . ?
C57 C58 1.518(6) . ?
C57 C59 1.544(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.373(5) . ?
C1 H1 0.9500 . ?
C79 C80 1.513(6) . ?
C79 C82 1.531(6) . ?
C79 C81 1.543(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.417(5) . ?
C30 C33 1.537(5) . ?
C71 C73 1.525(6) . ?
C71 C74 1.540(6) . ?
C71 C72 1.528(7) . ?
C69 H69 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C33 C34 1.534(6) . ?
C33 C36 1.527(7) . ?
C33 C35 1.538(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C83 H83 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C84 H84 1.0000 . ?

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
O3 S2 O4 116.99(15) . . ?
O3 S2 C49 113.62(15) . . ?
O3 S2 C62 110.84(15) . . ?
O4 S2 C49 108.37(15) . . ?
O4 S2 C62 111.82(15) . . ?
C62 S2 C49 92.61(15) . . ?
O1 S1 O2 117.33(16) . . ?
O1 S1 C24 110.12(17) . . ?
O1 S1 C13 112.40(17) . . ?
O2 S1 C24 111.76(16) . . ?
O2 S1 C13 109.68(18) . . ?
C13 S1 C24 92.94(16) . . ?
C37 C38 C41 120.3(3) . . ?
C37 C38 C39 118.6(3) . . ?
C39 C38 C41 121.0(3) . . ?
C50 C49 S2 110.2(2) . . ?
C50 C49 C46 124.8(3) . . ?
C46 C49 S2 124.5(3) . . ?
C49 C50 C51 117.5(3) . . ?
C49 C50 C61 112.2(3) . . ?
C51 C50 C61 129.3(3) . . ?
C48 C41 C38 122.0(3) . . ?
C42 C41 C38 119.5(3) . . ?
C42 C41 C48 118.4(3) . . ?
C49 C46 C47 122.5(3) . . ?
C45 C46 C49 117.3(3) . . ?
C45 C46 C47 120.2(3) . . ?
C51 C52 C45 120.4(3) . . ?
C53 C52 C51 116.6(3) . . ?
C53 C52 C45 122.5(3) . . ?
C52 C51 C50 118.2(3) . . ?
C56 C51 C50 121.6(3) . . ?
C56 C51 C52 119.3(3) . . ?
C64 C63 C62 116.4(3) . . ?
C78 C63 C62 122.1(3) . . ?
C78 C63 C64 121.3(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(3) . . ?
C54 C53 H53 118.8 . . ?
C46 C45 C52 118.2(3) . . ?
C46 C45 C42 118.1(3) . . ?
C42 C45 C52 123.6(3) . . ?
C63 C62 S2 124.5(3) . . ?
C61 C62 S2 110.7(2) . . ?
C61 C62 C63 124.8(3) . . ?
C65 C66 C61 118.0(3) . . ?
C67 C66 C61 122.2(3) . . ?
C67 C66 C65 119.6(3) . . ?
C62 C61 C50 112.5(3) . . ?
C62 C61 C66 118.6(3) . . ?
C66 C61 C50 128.8(3) . . ?
C63 C64 C65 119.6(3) . . ?
C75 C64 C63 116.4(3) . . ?
C75 C64 C65 123.9(3) . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 C70 117.0(3) . . ?
C70 C65 C64 121.9(3) . . ?
C41 C48 H48 119.1 . . ?
C47 C48 C41 121.7(3) . . ?
C47 C48 H48 119.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C41 C42 C45 119.7(3) . . ?
C41 C42 C43 118.2(3) . . ?
C43 C42 C45 121.8(3) . . ?
C38 C37 C26 120.2(3) . . ?
C38 C37 C44 117.6(3) . . ?
C44 C37 C26 121.5(3) . . ?
C86 C4 C14 121.9(3) . . ?
C86 C4 C3 119.1(3) . . ?
C3 C4 C14 118.5(3) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 C7 121.1(3) . . ?
C7 C12 C13 116.9(3) . . ?
C51 C56 H56 118.5 . . ?
C55 C56 C51 122.9(3) . . ?
C55 C56 H56 118.5 . . ?
C37 C26 C27 124.9(3) . . ?
C25 C26 C37 117.8(3) . . ?
C25 C26 C27 117.3(3) . . ?
C26 C25 C24 116.6(3) . . ?
C26 C25 C40 120.2(3) . . ?
C24 C25 C40 122.9(3) . . ?
C25 C24 S1 124.6(3) . . ?
C23 C24 S1 110.4(3) . . ?
C23 C24 C25 124.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C24 C23 C28 116.1(3) . . ?
C24 C23 C14 112.9(3) . . ?
C28 C23 C14 130.8(3) . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122.4(3) . . ?
C68 C67 H67 118.8 . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 C19 119.2(3) . . ?
C9 C10 C19 123.5(3) . . ?
C56 C55 C54 117.1(3) . . ?
C56 C55 C57 123.8(3) . . ?
C54 C55 C57 119.0(3) . . ?
C53 C54 C55 121.5(3) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C27 C28 C23 118.3(3) . . ?
C27 C28 C29 119.5(3) . . ?
C29 C28 C23 121.4(3) . . ?
C64 C75 H75 119.3 . . ?
C76 C75 C64 121.4(3) . . ?
C76 C75 H75 119.3 . . ?
C4 C86 H86 118.6 . . ?
C6 C86 C4 122.7(3) . . ?
C6 C86 H86 118.6 . . ?
C25 C40 H40 119.9 . . ?
C39 C40 C25 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C75 C76 H76 118.9 . . ?
C75 C76 C77 122.3(3) . . ?
C77 C76 H76 118.9 . . ?
C4 C14 C23 129.7(3) . . ?
C13 C14 C4 118.2(3) . . ?
C13 C14 C23 111.8(3) . . ?
C65 C70 H70 119.2 . . ?
C69 C70 C65 121.5(3) . . ?
C69 C70 H70 119.2 . . ?
C76 C77 C79 120.0(3) . . ?
C78 C77 C76 117.4(3) . . ?
C78 C77 C79 122.6(3) . . ?
C28 C27 C26 120.1(3) . . ?
C32 C27 C26 122.4(3) . . ?
C32 C27 C28 117.1(3) . . ?
C4 C3 C7 121.1(3) . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C7 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.4(3) . . ?
C1 C2 H2 119.3 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.2 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.7(3) . . ?
C30 C29 H29 118.6 . . ?
C12 C13 S1 123.9(3) . . ?
C14 C13 S1 110.9(3) . . ?
C14 C13 C12 124.9(3) . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C63 C78 H78 119.4 . . ?
C77 C78 C63 121.2(3) . . ?
C77 C78 H78 119.4 . . ?
C86 C6 C15 123.0(3) . . ?
C86 C6 C1 116.7(3) . . ?
C1 C6 C15 120.3(3) . . ?
C37 C44 H44 119.1 . . ?
C43 C44 C37 121.9(3) . . ?
C43 C44 H44 119.1 . . ?
C10 C19 C20 112.4(3) . . ?
C10 C19 C22 109.1(3) . . ?
C21 C19 C10 108.7(3) . . ?
C21 C19 C20 108.8(3) . . ?
C21 C19 C22 109.9(3) . . ?
C20 C19 C22 107.9(3) . . ?
C12 C7 C3 119.3(3) . . ?
C8 C7 C12 116.5(3) . . ?
C8 C7 C3 123.9(3) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
C67 C68 C71 123.2(3) . . ?
C67 C68 C69 117.0(4) . . ?
C69 C68 C71 119.8(3) . . ?
C16 C15 C6 111.2(3) . . ?
C16 C15 C17 107.8(4) . . ?
C16 C15 C18 110.0(4) . . ?
C17 C15 C6 107.2(4) . . ?
C18 C15 C6 112.2(4) . . ?
C18 C15 C17 108.3(5) . . ?
C55 C57 C60 111.5(3) . . ?
C55 C57 C59 109.0(3) . . ?
C60 C57 C59 108.3(3) . . ?
C58 C57 C55 109.8(3) . . ?
C58 C57 C60 108.5(3) . . ?
C58 C57 C59 109.8(4) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 C27 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C77 C79 C81 109.4(3) . . ?
C80 C79 C77 112.6(3) . . ?
C80 C79 C82 108.1(4) . . ?
C80 C79 C81 107.8(4) . . ?
C82 C79 C77 109.7(4) . . ?
C82 C79 C81 109.2(4) . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C30 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C29 C30 C31 117.5(3) . . ?
C29 C30 C33 123.3(3) . . ?
C31 C30 C33 119.0(3) . . ?
C68 C71 C74 110.2(3) . . ?
C73 C71 C68 112.2(3) . . ?
C73 C71 C74 108.8(4) . . ?
C73 C71 C72 108.6(4) . . ?
C72 C71 C68 107.6(4) . . ?
C72 C71 C74 109.2(4) . . ?
C70 C69 C68 122.0(3) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C30 C33 C35 108.1(4) . . ?
C34 C33 C30 111.8(3) . . ?
C34 C33 C35 108.6(4) . . ?
C36 C33 C30 109.3(4) . . ?
C36 C33 C34 108.7(4) . . ?
C36 C33 C35 110.4(4) . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl4 C83 Cl5 112.1(3) . . ?
Cl4 C83 Cl6 112.9(4) . . ?
Cl4 C83 H83 107.2 . . ?
Cl5 C83 H83 107.2 . . ?
Cl6 C83 Cl5 110.1(3) . . ?
Cl6 C83 H83 107.2 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl1 C84 Cl2 118.3(5) . . ?
Cl1 C84 Cl3 103.7(5) . . ?
Cl1 C84 H84 109.5 . . ?
Cl2 C84 Cl3 105.8(6) . . ?
Cl2 C84 H84 109.5 . . ?
Cl3 C84 H84 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
S2 C49 C50 C51 -156.3(3) . . . . ?
S2 C49 C50 C61 13.3(4) . . . . ?
S2 C49 C46 C45 170.0(3) . . . . ?
S2 C49 C46 C47 -12.2(5) . . . . ?
S2 C62 C61 C50 9.5(4) . . . . ?
S2 C62 C61 C66 -167.7(3) . . . . ?
S1 C24 C23 C28 166.5(3) . . . . ?
S1 C24 C23 C14 -9.2(4) . . . . ?
O3 S2 C49 C50 -121.0(3) . . . . ?
O3 S2 C49 C46 67.1(3) . . . . ?
O3 S2 C62 C63 -63.5(3) . . . . ?
O3 S2 C62 C61 114.7(3) . . . . ?
O4 S2 C49 C50 107.1(3) . . . . ?
O4 S2 C49 C46 -64.7(3) . . . . ?
O4 S2 C62 C63 69.0(3) . . . . ?
O4 S2 C62 C61 -112.8(3) . . . . ?
O1 S1 C24 C25 72.8(4) . . . . ?
O1 S1 C24 C23 -111.3(3) . . . . ?
O1 S1 C13 C12 -70.7(4) . . . . ?
O1 S1 C13 C14 116.0(3) . . . . ?
O2 S1 C24 C25 -59.5(4) . . . . ?
O2 S1 C24 C23 116.5(3) . . . . ?
O2 S1 C13 C12 61.7(4) . . . . ?
O2 S1 C13 C14 -111.6(3) . . . . ?
C38 C41 C48 C47 174.0(3) . . . . ?
C38 C41 C42 C45 175.9(3) . . . . ?
C38 C41 C42 C43 -9.8(5) . . . . ?
C38 C37 C26 C25 -11.6(6) . . . . ?
C38 C37 C26 C27 166.6(4) . . . . ?
C38 C37 C44 C43 -7.4(6) . . . . ?
C38 C39 C40 C25 -5.7(6) . . . . ?
C49 S2 C62 C63 180.0(3) . . . . ?
C49 S2 C62 C61 -1.8(3) . . . . ?
C49 C50 C51 C52 -13.4(5) . . . . ?
C49 C50 C51 C56 155.3(3) . . . . ?
C49 C50 C61 C62 -15.2(4) . . . . ?
C49 C50 C61 C66 161.6(3) . . . . ?
C49 C46 C45 C52 -15.5(5) . . . . ?
C49 C46 C45 C42 168.5(3) . . . . ?
C49 C46 C47 C48 -178.1(3) . . . . ?
C50 C49 C46 C45 -0.7(5) . . . . ?
C50 C49 C46 C47 177.1(3) . . . . ?
C50 C51 C56 C55 -171.5(3) . . . . ?
C41 C38 C37 C26 176.1(3) . . . . ?
C41 C38 C37 C44 5.5(5) . . . . ?
C41 C38 C39 C40 -167.2(3) . . . . ?
C41 C48 C47 C46 5.8(5) . . . . ?
C41 C42 C43 C44 8.2(5) . . . . ?
C46 C49 C50 C51 15.6(5) . . . . ?
C46 C49 C50 C61 -174.9(3) . . . . ?
C46 C45 C42 C41 13.9(5) . . . . ?
C46 C45 C42 C43 -160.1(3) . . . . ?
C52 C51 C56 C55 -2.8(5) . . . . ?
C52 C53 C54 C55 -1.0(6) . . . . ?
C52 C45 C42 C41 -161.8(3) . . . . ?
C52 C45 C42 C43 24.2(5) . . . . ?
C51 C50 C61 C62 152.8(4) . . . . ?
C51 C50 C61 C66 -30.4(6) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C51 C52 C45 C46 17.1(5) . . . . ?
C51 C52 C45 C42 -167.2(3) . . . . ?
C51 C56 C55 C54 2.4(6) . . . . ?
C51 C56 C55 C57 179.0(4) . . . . ?
C63 C62 C61 C50 -172.3(3) . . . . ?
C63 C62 C61 C66 10.5(5) . . . . ?
C63 C64 C65 C66 4.8(5) . . . . ?
C63 C64 C65 C70 -171.2(3) . . . . ?
C63 C64 C75 C76 1.4(6) . . . . ?
C53 C52 C51 C50 170.3(3) . . . . ?
C53 C52 C51 C56 1.2(5) . . . . ?
C53 C52 C45 C46 -155.0(3) . . . . ?
C53 C52 C45 C42 20.7(5) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C45 C52 C51 C50 -2.3(5) . . . . ?
C45 C52 C51 C56 -171.3(3) . . . . ?
C45 C52 C53 C54 173.0(4) . . . . ?
C45 C42 C43 C44 -177.7(3) . . . . ?
C62 S2 C49 C50 -6.9(3) . . . . ?
C62 S2 C49 C46 -178.8(3) . . . . ?
C62 C63 C64 C65 -7.8(5) . . . . ?
C62 C63 C64 C75 174.9(3) . . . . ?
C62 C63 C78 C77 -175.0(3) . . . . ?
C66 C65 C70 C69 -4.1(5) . . . . ?
C66 C67 C68 C71 175.9(4) . . . . ?
C66 C67 C68 C69 -1.0(5) . . . . ?
C61 C50 C51 C52 179.1(3) . . . . ?
C61 C50 C51 C56 -12.1(6) . . . . ?
C61 C66 C65 C64 5.8(5) . . . . ?
C61 C66 C65 C70 -178.0(3) . . . . ?
C61 C66 C67 C68 -179.4(3) . . . . ?
C64 C63 C62 S2 178.1(3) . . . . ?
C64 C63 C62 C61 0.2(5) . . . . ?
C64 C63 C78 C77 1.4(5) . . . . ?
C64 C65 C70 C69 172.0(4) . . . . ?
C64 C75 C76 C77 -0.9(6) . . . . ?
C65 C66 C61 C50 170.2(3) . . . . ?
C65 C66 C61 C62 -13.1(5) . . . . ?
C65 C66 C67 C68 -5.0(5) . . . . ?
C65 C64 C75 C76 -175.8(4) . . . . ?
C65 C70 C69 C68 -1.9(6) . . . . ?
C48 C41 C42 C45 -8.8(5) . . . . ?
C48 C41 C42 C43 165.4(3) . . . . ?
C47 C46 C45 C52 166.6(3) . . . . ?
C47 C46 C45 C42 -9.3(5) . . . . ?
C42 C41 C48 C47 -1.1(5) . . . . ?
C37 C38 C41 C48 -172.0(3) . . . . ?
C37 C38 C41 C42 3.0(5) . . . . ?
C37 C38 C39 C40 9.9(5) . . . . ?
C37 C26 C25 C24 -158.4(4) . . . . ?
C37 C26 C25 C40 15.9(6) . . . . ?
C37 C26 C27 C28 161.7(4) . . . . ?
C37 C26 C27 C32 -26.9(6) . . . . ?
C37 C44 C43 C42 0.5(6) . . . . ?
C4 C86 C6 C15 -174.5(4) . . . . ?
C4 C86 C6 C1 3.1(6) . . . . ?
C4 C14 C13 S1 166.8(3) . . . . ?
C4 C14 C13 C12 -6.5(6) . . . . ?
C4 C3 C2 C1 5.5(6) . . . . ?
C4 C3 C7 C12 -3.6(6) . . . . ?
C4 C3 C7 C8 -177.2(4) . . . . ?
C56 C55 C54 C53 -0.5(6) . . . . ?
C56 C55 C57 C60 4.3(6) . . . . ?
C56 C55 C57 C58 -116.0(4) . . . . ?
C56 C55 C57 C59 123.8(4) . . . . ?
C26 C37 C44 C43 -177.9(4) . . . . ?
C26 C25 C24 S1 170.7(3) . . . . ?
C26 C25 C24 C23 -4.6(6) . . . . ?
C26 C25 C40 C39 -7.5(6) . . . . ?
C26 C27 C32 C31 -168.3(4) . . . . ?
C25 C26 C27 C28 -20.1(6) . . . . ?
C25 C26 C27 C32 151.4(4) . . . . ?
C25 C24 C23 C28 -17.6(6) . . . . ?
C25 C24 C23 C14 166.8(4) . . . . ?
C24 S1 C13 C12 176.1(4) . . . . ?
C24 S1 C13 C14 2.8(3) . . . . ?
C24 C25 C40 C39 166.4(4) . . . . ?
C24 C23 C28 C27 20.4(5) . . . . ?
C24 C23 C28 C29 -150.0(4) . . . . ?
C24 C23 C14 C4 -162.7(4) . . . . ?
C24 C23 C14 C13 11.5(5) . . . . ?
C39 C38 C41 C48 5.1(5) . . . . ?
C39 C38 C41 C42 -179.9(3) . . . . ?
C39 C38 C37 C26 -1.0(5) . . . . ?
C39 C38 C37 C44 -171.6(3) . . . . ?
C23 C28 C27 C26 -2.3(6) . . . . ?
C23 C28 C27 C32 -174.1(4) . . . . ?
C23 C28 C29 C30 171.7(4) . . . . ?
C23 C14 C13 S1 -8.2(4) . . . . ?
C23 C14 C13 C12 178.6(4) . . . . ?
C67 C66 C61 C50 -15.4(6) . . . . ?
C67 C66 C61 C62 161.3(3) . . . . ?
C67 C66 C65 C64 -168.8(3) . . . . ?
C67 C66 C65 C70 7.4(5) . . . . ?
C67 C68 C71 C73 7.3(6) . . . . ?
C67 C68 C71 C74 128.8(4) . . . . ?
C67 C68 C71 C72 -112.2(4) . . . . ?
C67 C68 C69 C70 4.4(6) . . . . ?
C10 C9 C8 C7 0.3(6) . . . . ?
C54 C55 C57 C60 -179.1(4) . . . . ?
C54 C55 C57 C58 60.6(5) . . . . ?
C54 C55 C57 C59 -59.6(5) . . . . ?
C28 C23 C14 C4 22.5(7) . . . . ?
C28 C23 C14 C13 -163.3(4) . . . . ?
C28 C27 C32 C31 3.4(6) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C28 C29 C30 C33 -173.3(4) . . . . ?
C75 C64 C65 C66 -178.1(3) . . . . ?
C75 C64 C65 C70 5.9(6) . . . . ?
C75 C76 C77 C78 0.5(6) . . . . ?
C75 C76 C77 C79 -178.5(4) . . . . ?
C86 C4 C14 C23 12.6(6) . . . . ?
C86 C4 C14 C13 -161.4(4) . . . . ?
C86 C4 C3 C2 -8.5(5) . . . . ?
C86 C4 C3 C7 166.4(3) . . . . ?
C86 C6 C15 C16 -141.9(4) . . . . ?
C86 C6 C15 C17 100.5(5) . . . . ?
C86 C6 C15 C18 -18.2(7) . . . . ?
C86 C6 C1 C2 -6.3(6) . . . . ?
C40 C25 C24 S1 -3.4(6) . . . . ?
C40 C25 C24 C23 -178.8(4) . . . . ?
C11 C12 C13 S1 4.4(6) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C11 C12 C7 C3 -171.8(4) . . . . ?
C11 C12 C7 C8 2.2(6) . . . . ?
C11 C10 C9 C8 3.2(6) . . . . ?
C11 C10 C19 C21 64.6(4) . . . . ?
C11 C10 C19 C20 -174.9(4) . . . . ?
C11 C10 C19 C22 -55.2(5) . . . . ?
C76 C77 C78 C63 -0.7(5) . . . . ?
C76 C77 C79 C80 179.9(4) . . . . ?
C76 C77 C79 C82 -59.8(5) . . . . ?
C76 C77 C79 C81 60.0(5) . . . . ?
C14 C4 C86 C6 176.5(4) . . . . ?
C14 C4 C3 C2 179.1(3) . . . . ?
C14 C4 C3 C7 -6.1(5) . . . . ?
C14 C23 C28 C27 -165.0(4) . . . . ?
C14 C23 C28 C29 24.6(7) . . . . ?
C27 C26 C25 C24 23.2(5) . . . . ?
C27 C26 C25 C40 -162.4(4) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C27 C32 C31 C30 -1.0(7) . . . . ?
C3 C4 C86 C6 4.3(6) . . . . ?
C3 C4 C14 C23 -175.2(4) . . . . ?
C3 C4 C14 C13 10.9(5) . . . . ?
C3 C2 C1 C6 2.0(7) . . . . ?
C2 C3 C7 C12 171.1(4) . . . . ?
C2 C3 C7 C8 -2.6(6) . . . . ?
C9 C10 C11 C12 -3.9(6) . . . . ?
C9 C10 C19 C21 -113.2(4) . . . . ?
C9 C10 C19 C20 7.3(5) . . . . ?
C9 C10 C19 C22 126.9(4) . . . . ?
C9 C8 C7 C12 -3.0(6) . . . . ?
C9 C8 C7 C3 170.8(4) . . . . ?
C29 C28 C27 C26 168.3(4) . . . . ?
C29 C28 C27 C32 -3.5(6) . . . . ?
C29 C30 C33 C34 -6.7(7) . . . . ?
C29 C30 C33 C36 -127.0(5) . . . . ?
C29 C30 C33 C35 112.8(5) . . . . ?
C13 S1 C24 C25 -172.1(4) . . . . ?
C13 S1 C24 C23 3.9(3) . . . . ?
C13 C12 C11 C10 -178.7(4) . . . . ?
C13 C12 C7 C3 8.1(5) . . . . ?
C13 C12 C7 C8 -177.8(4) . . . . ?
C78 C63 C62 S2 -5.4(5) . . . . ?
C78 C63 C62 C61 176.7(3) . . . . ?
C78 C63 C64 C65 175.7(3) . . . . ?
C78 C63 C64 C75 -1.6(5) . . . . ?
C78 C77 C79 C80 0.9(6) . . . . ?
C78 C77 C79 C82 121.3(4) . . . . ?
C78 C77 C79 C81 -119.0(4) . . . . ?
C44 C37 C26 C25 158.6(4) . . . . ?
C44 C37 C26 C27 -23.1(6) . . . . ?
C19 C10 C11 C12 178.1(4) . . . . ?
C19 C10 C9 C8 -178.9(4) . . . . ?
C7 C12 C11 C10 1.3(6) . . . . ?
C7 C12 C13 S1 -175.6(3) . . . . ?
C7 C12 C13 C14 -3.2(6) . . . . ?
C7 C3 C2 C1 -169.3(4) . . . . ?
C15 C6 C1 C2 171.3(4) . . . . ?
C57 C55 C54 C53 -177.3(4) . . . . ?
C32 C31 C30 C29 -1.3(7) . . . . ?
C32 C31 C30 C33 173.4(5) . . . . ?
C1 C6 C15 C16 40.6(6) . . . . ?
C1 C6 C15 C17 -77.0(5) . . . . ?
C1 C6 C15 C18 164.3(5) . . . . ?
C79 C77 C78 C63 178.3(3) . . . . ?
C31 C30 C33 C34 179.0(4) . . . . ?
C31 C30 C33 C36 58.6(6) . . . . ?
C31 C30 C33 C35 -61.5(6) . . . . ?
C71 C68 C69 C70 -172.5(4) . . . . ?
C69 C68 C71 C73 -175.9(4) . . . . ?
C69 C68 C71 C74 -54.4(5) . . . . ?
C69 C68 C71 C72 64.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.162 0.500 249.4 13.6 ?
2 0.250 -0.162 0.500 249.4 15.7 ?
3 0.250 0.244 0.500 431.7 38.1 ?
4 0.250 0.256 1.000 431.7 39.7 ?
5 0.250 0.662 0.000 249.4 13.6 ?
6 -0.250 0.338 1.000 249.4 15.7 ?
7 -0.250 0.744 0.000 431.7 38.1 ?
8 -0.250 0.756 0.500 431.7 39.7 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.008
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_AR-11
_database_code_depnum_ccdc_archive 'CCDC 2303699'
loop_
_audit_author_name
_audit_author_address
'Ruiying Zhang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H78 S2'
_chemical_formula_sum            'C82 H78 S2'
_chemical_formula_weight         1127.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHSO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3995(2)
_cell_length_b                   16.4712(2)
_cell_length_c                   40.5773(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.4480(10)
_cell_angle_gamma                90
_cell_volume                     6948.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28267
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      56.2000
_cell_measurement_theta_min      1.9500
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        52.930
_diffrn_reflns_theta_max         52.930
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  16.00   0.38    0.60    --   -0.55  48.00 129.00  100
  2  ω    -75.00 -25.98   0.38    0.60    --   -0.55 -48.00 -18.00  129
  3  ω     56.00 141.88   0.38    2.30    --   68.70  48.00 129.00  226
  4  ω     -6.00  51.00   0.38    2.30    --   68.70 -48.00 -18.00  150
  5  ω   -138.00 -46.80   0.38    2.30    --  -69.79 -48.00 -18.00  240
  6  ω    -62.00 -34.64   0.38    2.30    --  -69.79  48.00 129.00   72
  7  ω      1.00  32.16   0.38    0.60    --   -0.55 -99.00   0.00   82
  8  ω     -1.00  25.22   0.38    0.60    --   -0.55 -99.00-150.00   69
  9  ω     23.00  73.16   0.38    0.60    --   -0.55  48.00 129.00  132
 10  ω     91.00 138.88   0.38    2.30    --   68.70  57.00-150.00  126
 11  ω     20.00  96.00   0.38    2.30    --   68.70-125.00-120.00  200
 12  ω     20.00  94.86   0.38    2.30    --   68.70-125.00   0.00  197
 13  ω     48.00  74.22   0.38    2.30    --   68.70-125.00 -90.00   69
 14  ω     35.00 105.30   0.38    2.30    --   68.70 -99.00  30.00  185
 15  ω   -133.00 -90.06   0.38    2.30    --  -69.79 -99.00  60.00  113
 16  ω   -141.00 -93.88   0.38    2.30    --  -69.79 -99.00 120.00  124
 17  ω   -136.00 -79.00   0.38    2.30    --  -69.79-125.00 -60.00  150
 18  ω   -139.00-107.08   0.38    2.30    --  -69.79 -99.00  90.00   84
 19  ω    -98.00   1.18   0.38    2.30    --  -69.79  77.00 120.00  261
 20  ω    -98.00 -36.82   0.38    2.30    --  -69.79 125.00-120.00  161
 21  ω   -109.00 -31.86   0.38    2.30    --  -69.79 125.00 120.00  203
 22  ω    -73.00   1.86   0.38    2.30    --  -69.79  77.00 -90.00  197
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0125036000
_diffrn_orient_matrix_UB_12      -0.0763235000
_diffrn_orient_matrix_UB_13      -0.0110127000
_diffrn_orient_matrix_UB_21      0.1104135000
_diffrn_orient_matrix_UB_22      0.0073506000
_diffrn_orient_matrix_UB_23      -0.0160060000
_diffrn_orient_matrix_UB_31      0.0651964000
_diffrn_orient_matrix_UB_32      -0.0270023000
_diffrn_orient_matrix_UB_33      0.0266941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10471
_reflns_number_total             12265
_reflns_odcompleteness_completeness 96.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12265
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+18.8173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C025, C02G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C02C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02D) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00H(H00H), C00K(H00K), C00O(H00O), C00T(H00T), C00X(H00X),
 C00Z(H00Z), C010(H010), C012(H012), C015(H015), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F), C01G(H01G), C01I(H01I),
 C01L(H01L), C01N(H01N), C01Q(H01Q), C01R(H01R), C01S(H01S), C01V(H01V)
4.b Idealised Me refined as rotating group:
 C01U(H01E,H01H,H01J), C01X(H01K,H01M,H01O), C01Z(H01P,H01T,H01U), C020(H02A,
 H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C023(H02J,H02K,H02L),
 C024(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,H02T,H02U), C028(H02V,
 H02W,H02X), C029(H02Y,H,HA), C02A(H02Z,HB,HC), C02B(H02,HD,HE), C02C(H1,HF,HG),
  C02D(H2,HH,HI), C02F(H3,HJ,HK), C02G(H4,HL,HM)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S001 S 0.93534(7) 0.58012(5) 0.43536(2) 0.01704(19) Uani 1 1 d . . . . .
S002 S 0.25755(7) 0.41284(5) 0.64832(2) 0.01755(19) Uani 1 1 d . . . . .
C006 C 1.1093(3) 0.61075(19) 0.38628(8) 0.0173(7) Uani 1 1 d . . . . .
C007 C 0.7786(3) 0.35523(19) 0.51544(8) 0.0170(7) Uani 1 1 d . . . . .
C008 C 0.5939(3) 0.3860(2) 0.55121(8) 0.0170(7) Uani 1 1 d . . . . .
C009 C 0.7236(3) 0.26617(19) 0.56116(8) 0.0173(7) Uani 1 1 d . . . . .
H009 H 0.745294 0.220504 0.574482 0.021 Uiso 1 1 calc R U . . .
C00A C 1.0249(3) 0.4327(2) 0.43731(8) 0.0172(7) Uani 1 1 d . . . . .
C00B C 0.6124(3) 0.31278(19) 0.56892(8) 0.0164(7) Uani 1 1 d . . . . .
C00C C 1.1062(3) 0.47731(19) 0.41485(8) 0.0174(7) Uani 1 1 d . . . . .
C00D C 0.6833(3) 0.40983(19) 0.52631(8) 0.0163(7) Uani 1 1 d . . . . .
C00E C 0.4704(3) 0.21546(19) 0.64603(8) 0.0163(6) Uani 1 1 d . . . . .
C00F C 1.2296(3) 0.45722(19) 0.40068(8) 0.0178(7) Uani 1 1 d . . . . .
C00G C 0.9227(3) 0.31865(19) 0.46684(8) 0.0170(7) Uani 1 1 d . . . . .
C00H C 0.7990(3) 0.28467(19) 0.53561(8) 0.0162(6) Uani 1 1 d . . . . .
H00H H 0.868459 0.249496 0.530795 0.019 Uiso 1 1 calc R U . . .
C00I C 0.9372(3) 0.48307(18) 0.45190(8) 0.0158(6) Uani 1 1 d . . . . .
C00J C 0.8540(3) 0.37670(19) 0.48760(8) 0.0168(7) Uani 1 1 d . . . . .
C00K C 1.3048(3) 0.39160(19) 0.41263(8) 0.0191(7) Uani 1 1 d . . . . .
H00K H 1.271482 0.358403 0.429550 0.023 Uiso 1 1 calc R U . . .
C00L C 0.2577(3) 0.36677(19) 0.68680(8) 0.0172(7) Uani 1 1 d . . . . .
C00M C 0.1714(3) 0.3897(2) 0.71210(8) 0.0201(7) Uani 1 1 d . . . . .
C00N C 1.2818(3) 0.5096(2) 0.37669(8) 0.0177(7) Uani 1 1 d . . . . .
C00O C 0.4886(3) 0.4369(2) 0.55813(8) 0.0185(7) Uani 1 1 d . . . . .
H00O H 0.471194 0.482792 0.544541 0.022 Uiso 1 1 calc R U . . .
C00P C 1.2189(3) 0.58726(19) 0.36883(8) 0.0176(7) Uani 1 1 d . . . . .
C00Q C 0.5276(3) 0.21839(19) 0.61446(8) 0.0167(7) Uani 1 1 d . . . . .
C00R C 0.3470(3) 0.30456(18) 0.68964(8) 0.0168(7) Uani 1 1 d . . . . .
C00S C 1.0055(3) 0.34594(19) 0.44183(8) 0.0173(7) Uani 1 1 d . . . . .
C00T C 0.0755(3) 0.4487(2) 0.70709(9) 0.0207(7) Uani 1 1 d . . . . .
H00T H 0.070253 0.476196 0.686513 0.025 Uiso 1 1 calc R U . . .
C00U C 0.3743(3) 0.27298(19) 0.72279(8) 0.0185(7) Uani 1 1 d . . . . .
C00V C 1.0595(3) 0.5553(2) 0.40987(8) 0.0174(7) Uani 1 1 d . . . . .
C00W C 0.4357(3) 0.35238(18) 0.60423(8) 0.0157(6) Uani 1 1 d . . . . .
C00X C 1.2672(3) 0.6438(2) 0.34625(8) 0.0208(7) Uani 1 1 d . . . . .
H00X H 1.340765 0.630095 0.333985 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.3728(3) 0.34497(18) 0.63491(8) 0.0162(7) Uani 1 1 d . . . . .
C00Z C 0.6820(3) 0.49048(19) 0.51364(8) 0.0179(7) Uani 1 1 d . . . . .
H00Z H 0.620145 0.528136 0.521209 0.021 Uiso 1 1 calc R U . . .
C010 C 0.8937(3) 0.2346(2) 0.46731(8) 0.0211(7) Uani 1 1 d . . . . .
H010 H 0.841408 0.213877 0.484226 0.025 Uiso 1 1 calc R U . . .
C011 C 0.8524(3) 0.45824(19) 0.47702(8) 0.0170(7) Uani 1 1 d . . . . .
C012 C 0.9391(3) 0.1826(2) 0.44406(9) 0.0223(7) Uani 1 1 d . . . . .
H012 H 0.918170 0.126556 0.445444 0.027 Uiso 1 1 calc R U . . .
C013 C 0.1830(3) 0.3480(2) 0.74248(8) 0.0222(7) Uani 1 1 d . . . . .
C014 C 0.2898(3) 0.29279(19) 0.74827(8) 0.0204(7) Uani 1 1 d . . . . .
C015 C 0.4894(3) 0.2310(2) 0.73065(8) 0.0211(7) Uani 1 1 d . . . . .
H015 H 0.548272 0.220687 0.713609 0.025 Uiso 1 1 calc R U . . .
C016 C 0.4050(3) 0.28719(19) 0.65836(8) 0.0164(7) Uani 1 1 d . . . . .
C017 C 1.1020(3) 0.7428(2) 0.35904(8) 0.0198(7) Uani 1 1 d . . . . .
C018 C 0.4123(3) 0.4212(2) 0.58379(8) 0.0186(7) Uani 1 1 d . . . . .
H018 H 0.342527 0.456375 0.588238 0.022 Uiso 1 1 calc R U . . .
C019 C 1.4250(3) 0.3737(2) 0.40068(9) 0.0220(7) Uani 1 1 d . . . . .
C01A C 1.0479(3) 0.2912(2) 0.41811(8) 0.0182(7) Uani 1 1 d . . . . .
H01A H 1.101122 0.310735 0.401158 0.022 Uiso 1 1 calc R U . . .
C01B C 0.7673(3) 0.51421(19) 0.49103(8) 0.0180(7) Uani 1 1 d . . . . .
H01B H 0.770001 0.569550 0.484486 0.022 Uiso 1 1 calc R U . . .
C01C C 0.5681(3) 0.1440(2) 0.60129(8) 0.0192(7) Uani 1 1 d . . . . .
H01C H 0.604329 0.143678 0.580033 0.023 Uiso 1 1 calc R U . . .
C01D C 1.3993(3) 0.4875(2) 0.36302(8) 0.0212(7) Uani 1 1 d . . . . .
H01D H 1.432494 0.518996 0.345573 0.025 Uiso 1 1 calc R U . . .
C01E C 0.5274(3) 0.29415(19) 0.59561(8) 0.0159(6) Uani 1 1 d . . . . .
C01F C 1.2102(3) 0.7187(2) 0.34154(9) 0.0220(7) Uani 1 1 d . . . . .
H01F H 1.245214 0.755035 0.325964 0.026 Uiso 1 1 calc R U . . .
C01G C 1.0533(3) 0.68726(19) 0.38095(8) 0.0191(7) Uani 1 1 d . . . . .
H01G H 0.979087 0.701397 0.392862 0.023 Uiso 1 1 calc R U . . .
C01H C 0.5018(3) 0.0681(2) 0.64907(9) 0.0214(7) Uani 1 1 d . . . . .
C01I C 0.5574(3) 0.0719(2) 0.61785(9) 0.0209(7) Uani 1 1 d . . . . .
H01I H 0.588142 0.023458 0.608046 0.025 Uiso 1 1 calc R U . . .
C01J C 1.0390(3) 0.8267(2) 0.35540(9) 0.0220(7) Uani 1 1 d . . . . .
C01K C 0.5198(4) 0.2042(2) 0.76231(9) 0.0266(8) Uani 1 1 d . . . . .
C01L C 1.4679(3) 0.4206(2) 0.37446(8) 0.0217(7) Uani 1 1 d . . . . .
H01L H 1.545927 0.406373 0.364231 0.026 Uiso 1 1 calc R U . . .
C01M C 1.0151(3) 0.2093(2) 0.41835(8) 0.0192(7) Uani 1 1 d . . . . .
C01N C 0.4594(3) 0.14026(19) 0.66232(8) 0.0178(7) Uani 1 1 d . . . . .
H01N H 0.421124 0.139184 0.683331 0.021 Uiso 1 1 calc R U . . .
C01O C -0.0111(3) 0.4683(2) 0.73087(9) 0.0238(8) Uani 1 1 d . . . . .
C01P C 1.0525(3) 0.1509(2) 0.39096(9) 0.0228(7) Uani 1 1 d . . . . .
C01Q C 0.0901(4) 0.3658(2) 0.76623(9) 0.0291(8) Uani 1 1 d . . . . .
H01Q H 0.092045 0.337300 0.786589 0.035 Uiso 1 1 calc R U . . .
C01R C 0.4282(4) 0.2180(2) 0.78667(9) 0.0272(8) Uani 1 1 d . . . . .
H01R H 0.442460 0.196496 0.808174 0.033 Uiso 1 1 calc R U . . .
C01S C 0.3192(4) 0.2619(2) 0.77988(9) 0.0247(8) Uani 1 1 d . . . . .
H01S H 0.261165 0.271842 0.797131 0.030 Uiso 1 1 calc R U . . .
C01T C -0.1164(3) 0.5327(2) 0.72621(9) 0.0282(8) Uani 1 1 d . . . . .
C01U C 1.1405(4) 0.0841(2) 0.40564(9) 0.0264(8) Uani 1 1 d . . . . .
H01E H 1.219136 0.108860 0.414925 0.040 Uiso 1 1 calc R U . . .
H01H H 1.162981 0.045684 0.388278 0.040 Uiso 1 1 calc R U . . .
H01J H 1.095450 0.055376 0.423063 0.040 Uiso 1 1 calc R U . . .
C01V C -0.0029(4) 0.4234(2) 0.76044(9) 0.0305(9) Uani 1 1 d . . . . .
H01V H -0.064022 0.433537 0.776959 0.037 Uiso 1 1 calc R U . . .
C01W C 1.5077(3) 0.3059(2) 0.41664(9) 0.0251(8) Uani 1 1 d . . . . .
C01X C 1.1111(4) 0.8821(2) 0.33185(10) 0.0283(8) Uani 1 1 d . . . . .
H01K H 1.200456 0.888156 0.339701 0.042 Uiso 1 1 calc R U . . .
H01M H 1.069515 0.935471 0.331037 0.042 Uiso 1 1 calc R U . . .
H01O H 1.109419 0.858101 0.309742 0.042 Uiso 1 1 calc R U . . .
C01Y C 0.4826(4) -0.0138(2) 0.66612(10) 0.0290(8) Uani 1 1 d . . . . .
C01Z C 1.1222(4) 0.1934(2) 0.36287(9) 0.0282(8) Uani 1 1 d . . . . .
H01P H 1.066333 0.235394 0.353164 0.042 Uiso 1 1 calc R U . . .
H01T H 1.143373 0.153454 0.345946 0.042 Uiso 1 1 calc R U . . .
H01U H 1.201558 0.218416 0.371579 0.042 Uiso 1 1 calc R U . . .
C020 C 0.9001(3) 0.8161(2) 0.34233(10) 0.0293(8) Uani 1 1 d . . . . .
H02A H 0.900699 0.791090 0.320421 0.044 Uiso 1 1 calc R U . . .
H02B H 0.858132 0.869301 0.340848 0.044 Uiso 1 1 calc R U . . .
H02C H 0.852844 0.781192 0.357380 0.044 Uiso 1 1 calc R U . . .
C021 C -0.1025(4) 0.5804(3) 0.69415(10) 0.0343(9) Uani 1 1 d . . . . .
H02D H -0.019609 0.608812 0.694545 0.051 Uiso 1 1 calc R U . . .
H02E H -0.172375 0.620105 0.691975 0.051 Uiso 1 1 calc R U . . .
H02F H -0.106461 0.542931 0.675405 0.051 Uiso 1 1 calc R U . . .
C022 C 1.0377(4) 0.8692(2) 0.38916(9) 0.0286(8) Uani 1 1 d . . . . .
H02G H 1.001552 0.832442 0.405505 0.043 Uiso 1 1 calc R U . . .
H02H H 0.984926 0.918405 0.387517 0.043 Uiso 1 1 calc R U . . .
H02I H 1.125766 0.883848 0.395954 0.043 Uiso 1 1 calc R U . . .
C023 C 0.9300(4) 0.1115(2) 0.37603(10) 0.0319(9) Uani 1 1 d . . . . .
H02J H 0.883613 0.083376 0.393389 0.048 Uiso 1 1 calc R U . . .
H02K H 0.953724 0.072415 0.359015 0.048 Uiso 1 1 calc R U . . .
H02L H 0.874618 0.153595 0.366171 0.048 Uiso 1 1 calc R U . . .
C024 C -0.1109(4) 0.5932(3) 0.75499(10) 0.0340(9) Uani 1 1 d . . . . .
H02M H -0.030302 0.623918 0.754434 0.051 Uiso 1 1 calc R U . . .
H02N H -0.114954 0.563494 0.775874 0.051 Uiso 1 1 calc R U . . .
H02O H -0.183861 0.630630 0.753043 0.051 Uiso 1 1 calc R U . . .
C025 C 0.6476(4) 0.1636(3) 0.77133(10) 0.0405(10) Uani 1 1 d . U . . .
C026 C 1.5370(4) 0.3266(2) 0.45284(9) 0.0314(9) Uani 1 1 d . . . . .
H02P H 1.589923 0.283560 0.462885 0.047 Uiso 1 1 calc R U . . .
H02Q H 1.456287 0.331351 0.464634 0.047 Uiso 1 1 calc R U . . .
H02R H 1.583695 0.378262 0.454176 0.047 Uiso 1 1 calc R U . . .
C027 C -0.2477(4) 0.4908(3) 0.72540(11) 0.0390(10) Uani 1 1 d . . . . .
H02S H -0.315753 0.531732 0.723194 0.058 Uiso 1 1 calc R U . . .
H02T H -0.258368 0.460302 0.745894 0.058 Uiso 1 1 calc R U . . .
H02U H -0.253112 0.453471 0.706610 0.058 Uiso 1 1 calc R U . . .
C028 C 1.6356(4) 0.2935(3) 0.39993(12) 0.0454(11) Uani 1 1 d . . . . .
H02V H 1.685810 0.343808 0.401224 0.068 Uiso 1 1 calc R U . . .
H02W H 1.619887 0.279002 0.376752 0.068 Uiso 1 1 calc R U . . .
H02X H 1.683562 0.249731 0.411048 0.068 Uiso 1 1 calc R U . . .
C029 C 1.4338(4) 0.2255(2) 0.41538(12) 0.0425(11) Uani 1 1 d . . . . .
H02Y H 1.484708 0.183332 0.426665 0.064 Uiso 1 1 calc R U . . .
H H 1.417971 0.209767 0.392352 0.064 Uiso 1 1 calc R U . . .
HA H 1.351547 0.232058 0.426330 0.064 Uiso 1 1 calc R U . . .
C02A C 0.4165(7) -0.0075(3) 0.69756(16) 0.0733(19) Uani 1 1 d . . . . .
H02Z H 0.405079 -0.061841 0.706857 0.110 Uiso 1 1 calc R U . . .
HB H 0.332175 0.017952 0.693837 0.110 Uiso 1 1 calc R U . . .
HC H 0.468095 0.025685 0.712963 0.110 Uiso 1 1 calc R U . . .
C02B C 0.6122(6) -0.0553(4) 0.67070(17) 0.074(2) Uani 1 1 d . . . . .
H02 H 0.666992 -0.023161 0.685727 0.111 Uiso 1 1 calc R U . . .
HD H 0.653317 -0.060031 0.649318 0.111 Uiso 1 1 calc R U . . .
HE H 0.599842 -0.109611 0.679999 0.111 Uiso 1 1 calc R U . . .
C02C C 0.6194(7) 0.0815(4) 0.78825(17) 0.087(2) Uani 1 1 d . U . . .
H1 H 0.700157 0.057562 0.796514 0.131 Uiso 1 1 calc R U . . .
HF H 0.578121 0.044619 0.772267 0.131 Uiso 1 1 calc R U . . .
HG H 0.561919 0.090495 0.806679 0.131 Uiso 1 1 calc R U . . .
C02D C 0.7285(6) 0.1516(5) 0.74375(15) 0.082(2) Uani 1 1 d . U . . .
H2 H 0.808844 0.125575 0.751193 0.122 Uiso 1 1 calc R U . . .
HH H 0.747641 0.204122 0.733680 0.122 Uiso 1 1 calc R U . . .
HI H 0.684305 0.116721 0.727486 0.122 Uiso 1 1 calc R U . . .
C02F C 0.4021(7) -0.0680(3) 0.64240(17) 0.0727(18) Uani 1 1 d . . . . .
H3 H 0.390887 -0.121651 0.652334 0.109 Uiso 1 1 calc R U . . .
HJ H 0.446701 -0.073634 0.621534 0.109 Uiso 1 1 calc R U . . .
HK H 0.317725 -0.042994 0.638272 0.109 Uiso 1 1 calc R U . . .
C02G C 0.7127(6) 0.2156(5) 0.79861(17) 0.084(2) Uani 1 1 d . U . . .
H4 H 0.652415 0.224110 0.816474 0.126 Uiso 1 1 calc R U . . .
HL H 0.737461 0.268197 0.789449 0.126 Uiso 1 1 calc R U . . .
HM H 0.789429 0.187494 0.807251 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00I 1.734(3) . ?
S001 C00V 1.724(3) . ?
S002 C00L 1.736(3) . ?
S002 C00Y 1.736(3) . ?
C006 C00P 1.411(5) . ?
C006 C00V 1.430(5) . ?
C006 C01G 1.403(5) . ?
C007 C00D 1.417(5) . ?
C007 C00H 1.434(4) . ?
C007 C00J 1.435(5) . ?
C008 C00B 1.415(5) . ?
C008 C00D 1.445(5) . ?
C008 C00O 1.413(5) . ?
C009 H009 0.9500 . ?
C009 C00B 1.430(5) . ?
C009 C00H 1.351(5) . ?
C00A C00C 1.457(5) . ?
C00A C00I 1.378(5) . ?
C00A C00S 1.455(4) . ?
C00B C01E 1.448(5) . ?
C00C C00F 1.458(5) . ?
C00C C00V 1.386(5) . ?
C00D C00Z 1.424(4) . ?
C00E C00Q 1.427(5) . ?
C00E C016 1.458(4) . ?
C00E C01N 1.410(4) . ?
C00F C00K 1.413(5) . ?
C00F C00N 1.418(5) . ?
C00G C00J 1.471(5) . ?
C00G C00S 1.421(5) . ?
C00G C010 1.417(5) . ?
C00H H00H 0.9500 . ?
C00I C011 1.425(5) . ?
C00J C011 1.410(5) . ?
C00K H00K 0.9500 . ?
C00K C019 1.384(5) . ?
C00L C00M 1.431(5) . ?
C00L C00R 1.386(5) . ?
C00M C00T 1.404(5) . ?
C00M C013 1.414(5) . ?
C00N C00P 1.468(5) . ?
C00N C01D 1.403(5) . ?
C00O H00O 0.9500 . ?
C00O C018 1.350(5) . ?
C00P C00X 1.408(5) . ?
C00Q C01C 1.406(5) . ?
C00Q C01E 1.464(4) . ?
C00R C00U 1.463(5) . ?
C00R C016 1.447(5) . ?
C00S C01A 1.398(5) . ?
C00T H00T 0.9500 . ?
C00T C01O 1.374(5) . ?
C00U C014 1.412(5) . ?
C00U C015 1.413(5) . ?
C00W C00Y 1.426(5) . ?
C00W C018 1.421(5) . ?
C00W C01E 1.403(4) . ?
C00X H00X 0.9500 . ?
C00X C01F 1.380(5) . ?
C00Y C016 1.381(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.350(5) . ?
C010 H010 0.9500 . ?
C010 C012 1.367(5) . ?
C011 C01B 1.408(5) . ?
C012 H012 0.9500 . ?
C012 C01M 1.396(5) . ?
C013 C014 1.450(5) . ?
C013 C01Q 1.412(5) . ?
C014 C01S 1.406(5) . ?
C015 H015 0.9500 . ?
C015 C01K 1.387(5) . ?
C017 C01F 1.402(5) . ?
C017 C01G 1.381(5) . ?
C017 C01J 1.535(5) . ?
C018 H018 0.9500 . ?
C019 C01L 1.397(5) . ?
C019 C01W 1.543(5) . ?
C01A H01A 0.9500 . ?
C01A C01M 1.392(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01I 1.371(5) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.386(5) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H C01I 1.407(5) . ?
C01H C01N 1.382(5) . ?
C01H C01Y 1.531(5) . ?
C01I H01I 0.9500 . ?
C01J C01X 1.531(5) . ?
C01J C020 1.536(5) . ?
C01J C022 1.539(5) . ?
C01K C01R 1.409(5) . ?
C01K C025 1.524(5) . ?
C01L H01L 0.9500 . ?
C01M C01P 1.527(5) . ?
C01N H01N 0.9500 . ?
C01O C01T 1.534(5) . ?
C01O C01V 1.409(5) . ?
C01P C01U 1.542(5) . ?
C01P C01Z 1.535(5) . ?
C01P C023 1.541(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.371(6) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.367(5) . ?
C01S H01S 0.9500 . ?
C01T C021 1.529(6) . ?
C01T C024 1.534(5) . ?
C01T C027 1.530(5) . ?
C01U H01E 0.9800 . ?
C01U H01H 0.9800 . ?
C01U H01J 0.9800 . ?
C01V H01V 0.9500 . ?
C01W C026 1.531(5) . ?
C01W C028 1.523(5) . ?
C01W C029 1.530(5) . ?
C01X H01K 0.9800 . ?
C01X H01M 0.9800 . ?
C01X H01O 0.9800 . ?
C01Y C02A 1.468(7) . ?
C01Y C02B 1.518(6) . ?
C01Y C02F 1.543(7) . ?
C01Z H01P 0.9800 . ?
C01Z H01T 0.9800 . ?
C01Z H01U 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C024 H02N 0.9800 . ?
C024 H02O 0.9800 . ?
C025 C02C 1.548(8) . ?
C025 C02D 1.431(7) . ?
C025 C02G 1.542(8) . ?
C026 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C027 H02S 0.9800 . ?
C027 H02T 0.9800 . ?
C027 H02U 0.9800 . ?
C028 H02V 0.9800 . ?
C028 H02W 0.9800 . ?
C028 H02X 0.9800 . ?
C029 H02Y 0.9800 . ?
C029 H 0.9800 . ?
C029 HA 0.9800 . ?
C02A H02Z 0.9800 . ?
C02A HB 0.9800 . ?
C02A HC 0.9800 . ?
C02B H02 0.9800 . ?
C02B HD 0.9800 . ?
C02B HE 0.9800 . ?
C02C H1 0.9800 . ?
C02C HF 0.9800 . ?
C02C HG 0.9800 . ?
C02D H2 0.9800 . ?
C02D HH 0.9800 . ?
C02D HI 0.9800 . ?
C02F H3 0.9800 . ?
C02F HJ 0.9800 . ?
C02F HK 0.9800 . ?
C02G H4 0.9800 . ?
C02G HL 0.9800 . ?
C02G HM 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
C00V S001 C00I 90.71(16) . . ?
C00L S002 C00Y 90.90(16) . . ?
C00P C006 C00V 118.2(3) . . ?
C01G C006 C00P 120.4(3) . . ?
C01G C006 C00V 121.4(3) . . ?
C00D C007 C00H 115.6(3) . . ?
C00D C007 C00J 119.3(3) . . ?
C00H C007 C00J 124.9(3) . . ?
C00B C008 C00D 120.4(3) . . ?
C00O C008 C00B 120.1(3) . . ?
C00O C008 C00D 119.6(3) . . ?
C00B C009 H009 118.8 . . ?
C00H C009 H009 118.8 . . ?
C00H C009 C00B 122.4(3) . . ?
C00I C00A C00C 111.5(3) . . ?
C00I C00A C00S 116.2(3) . . ?
C00S C00A C00C 131.2(3) . . ?
C008 C00B C009 116.5(3) . . ?
C008 C00B C01E 118.9(3) . . ?
C009 C00B C01E 124.3(3) . . ?
C00A C00C C00F 131.5(3) . . ?
C00V C00C C00A 110.6(3) . . ?
C00V C00C C00F 117.5(3) . . ?
C007 C00D C008 120.9(3) . . ?
C007 C00D C00Z 118.7(3) . . ?
C00Z C00D C008 120.4(3) . . ?
C00Q C00E C016 119.3(3) . . ?
C01N C00E C00Q 119.4(3) . . ?
C01N C00E C016 120.4(3) . . ?
C00K C00F C00C 121.6(3) . . ?
C00K C00F C00N 118.9(3) . . ?
C00N C00F C00C 119.2(3) . . ?
C00S C00G C00J 121.0(3) . . ?
C010 C00G C00J 121.4(3) . . ?
C010 C00G C00S 116.8(3) . . ?
C007 C00H H00H 118.6 . . ?
C009 C00H C007 122.7(3) . . ?
C009 C00H H00H 118.6 . . ?
C00A C00I S001 113.0(2) . . ?
C00A C00I C011 124.3(3) . . ?
C011 C00I S001 122.7(2) . . ?
C007 C00J C00G 125.0(3) . . ?
C011 C00J C007 118.2(3) . . ?
C011 C00J C00G 116.5(3) . . ?
C00F C00K H00K 118.7 . . ?
C019 C00K C00F 122.7(3) . . ?
C019 C00K H00K 118.7 . . ?
C00M C00L S002 122.9(2) . . ?
C00R C00L S002 112.5(3) . . ?
C00R C00L C00M 124.5(3) . . ?
C00T C00M C00L 122.3(3) . . ?
C00T C00M C013 120.5(3) . . ?
C013 C00M C00L 117.1(3) . . ?
C00F C00N C00P 120.2(3) . . ?
C01D C00N C00F 117.8(3) . . ?
C01D C00N C00P 121.9(3) . . ?
C008 C00O H00O 119.6 . . ?
C018 C00O C008 120.8(3) . . ?
C018 C00O H00O 119.6 . . ?
C006 C00P C00N 119.4(3) . . ?
C00X C00P C006 116.8(3) . . ?
C00X C00P C00N 123.6(3) . . ?
C00E C00Q C01E 120.2(3) . . ?
C01C C00Q C00E 116.6(3) . . ?
C01C C00Q C01E 122.8(3) . . ?
C00L C00R C00U 116.9(3) . . ?
C00L C00R C016 111.5(3) . . ?
C016 C00R C00U 131.4(3) . . ?
C00G C00S C00A 119.3(3) . . ?
C01A C00S C00A 119.9(3) . . ?
C01A C00S C00G 119.7(3) . . ?
C00M C00T H00T 118.8 . . ?
C01O C00T C00M 122.4(3) . . ?
C01O C00T H00T 118.8 . . ?
C014 C00U C00R 118.8(3) . . ?
C014 C00U C015 119.2(3) . . ?
C015 C00U C00R 121.7(3) . . ?
C006 C00V S001 122.7(2) . . ?
C00C C00V S001 113.4(3) . . ?
C00C C00V C006 123.9(3) . . ?
C018 C00W C00Y 120.1(3) . . ?
C01E C00W C00Y 119.3(3) . . ?
C01E C00W C018 120.4(3) . . ?
C00P C00X H00X 119.3 . . ?
C01F C00X C00P 121.5(3) . . ?
C01F C00X H00X 119.3 . . ?
C00W C00Y S002 123.6(2) . . ?
C016 C00Y S002 112.6(3) . . ?
C016 C00Y C00W 123.5(3) . . ?
C00D C00Z H00Z 119.5 . . ?
C01B C00Z C00D 121.0(3) . . ?
C01B C00Z H00Z 119.5 . . ?
C00G C010 H010 119.1 . . ?
C012 C010 C00G 121.7(3) . . ?
C012 C010 H010 119.1 . . ?
C00J C011 C00I 119.3(3) . . ?
C01B C011 C00I 120.5(3) . . ?
C01B C011 C00J 120.2(3) . . ?
C010 C012 H012 119.0 . . ?
C010 C012 C01M 122.0(3) . . ?
C01M C012 H012 119.0 . . ?
C00M C013 C014 119.6(3) . . ?
C01Q C013 C00M 116.7(3) . . ?
C01Q C013 C014 123.7(3) . . ?
C00U C014 C013 121.0(3) . . ?
C01S C014 C00U 117.3(3) . . ?
C01S C014 C013 121.5(3) . . ?
C00U C015 H015 118.8 . . ?
C01K C015 C00U 122.5(3) . . ?
C01K C015 H015 118.8 . . ?
C00R C016 C00E 132.0(3) . . ?
C00Y C016 C00E 115.4(3) . . ?
C00Y C016 C00R 111.6(3) . . ?
C01F C017 C01J 123.5(3) . . ?
C01G C017 C01F 116.8(3) . . ?
C01G C017 C01J 119.7(3) . . ?
C00O C018 C00W 120.6(3) . . ?
C00O C018 H018 119.7 . . ?
C00W C018 H018 119.7 . . ?
C00K C019 C01L 117.2(3) . . ?
C00K C019 C01W 120.4(3) . . ?
C01L C019 C01W 122.4(3) . . ?
C00S C01A H01A 118.7 . . ?
C01M C01A C00S 122.6(3) . . ?
C01M C01A H01A 118.7 . . ?
C00Z C01B C011 121.0(3) . . ?
C00Z C01B H01B 119.5 . . ?
C011 C01B H01B 119.5 . . ?
C00Q C01C H01C 118.6 . . ?
C01I C01C C00Q 122.7(3) . . ?
C01I C01C H01C 118.6 . . ?
C00N C01D H01D 119.3 . . ?
C01L C01D C00N 121.3(3) . . ?
C01L C01D H01D 119.3 . . ?
C00B C01E C00Q 125.4(3) . . ?
C00W C01E C00B 118.2(3) . . ?
C00W C01E C00Q 116.4(3) . . ?
C00X C01F C017 122.0(3) . . ?
C00X C01F H01F 119.0 . . ?
C017 C01F H01F 119.0 . . ?
C006 C01G H01G 118.8 . . ?
C017 C01G C006 122.4(3) . . ?
C017 C01G H01G 118.8 . . ?
C01I C01H C01Y 120.5(3) . . ?
C01N C01H C01I 117.0(3) . . ?
C01N C01H C01Y 122.4(3) . . ?
C01C C01I C01H 121.3(3) . . ?
C01C C01I H01I 119.3 . . ?
C01H C01I H01I 119.3 . . ?
C017 C01J C020 109.1(3) . . ?
C017 C01J C022 109.7(3) . . ?
C01X C01J C017 112.5(3) . . ?
C01X C01J C020 108.9(3) . . ?
C01X C01J C022 107.4(3) . . ?
C020 C01J C022 109.2(3) . . ?
C015 C01K C01R 117.1(3) . . ?
C015 C01K C025 122.6(3) . . ?
C01R C01K C025 120.2(3) . . ?
C019 C01L H01L 119.2 . . ?
C01D C01L C019 121.5(3) . . ?
C01D C01L H01L 119.2 . . ?
C012 C01M C01P 120.3(3) . . ?
C01A C01M C012 117.0(3) . . ?
C01A C01M C01P 122.6(3) . . ?
C00E C01N H01N 118.6 . . ?
C01H C01N C00E 122.9(3) . . ?
C01H C01N H01N 118.6 . . ?
C00T C01O C01T 123.6(3) . . ?
C00T C01O C01V 116.7(3) . . ?
C01V C01O C01T 119.7(3) . . ?
C01M C01P C01U 109.1(3) . . ?
C01M C01P C01Z 112.8(3) . . ?
C01M C01P C023 109.2(3) . . ?
C01Z C01P C01U 108.9(3) . . ?
C01Z C01P C023 107.6(3) . . ?
C023 C01P C01U 109.2(3) . . ?
C013 C01Q H01Q 119.4 . . ?
C01V C01Q C013 121.2(4) . . ?
C01V C01Q H01Q 119.4 . . ?
C01K C01R H01R 119.5 . . ?
C01S C01R C01K 121.1(3) . . ?
C01S C01R H01R 119.5 . . ?
C014 C01S H01S 118.8 . . ?
C01R C01S C014 122.4(3) . . ?
C01R C01S H01S 118.8 . . ?
C01O C01T C024 110.0(3) . . ?
C021 C01T C01O 112.2(3) . . ?
C021 C01T C024 108.2(3) . . ?
C021 C01T C027 108.5(3) . . ?
C027 C01T C01O 108.9(3) . . ?
C027 C01T C024 109.0(3) . . ?
C01P C01U H01E 109.5 . . ?
C01P C01U H01H 109.5 . . ?
C01P C01U H01J 109.5 . . ?
H01E C01U H01H 109.5 . . ?
H01E C01U H01J 109.5 . . ?
H01H C01U H01J 109.5 . . ?
C01O C01V H01V 118.8 . . ?
C01Q C01V C01O 122.4(3) . . ?
C01Q C01V H01V 118.8 . . ?
C026 C01W C019 109.7(3) . . ?
C028 C01W C019 113.2(3) . . ?
C028 C01W C026 107.6(3) . . ?
C028 C01W C029 108.2(3) . . ?
C029 C01W C019 109.8(3) . . ?
C029 C01W C026 108.2(3) . . ?
C01J C01X H01K 109.5 . . ?
C01J C01X H01M 109.5 . . ?
C01J C01X H01O 109.5 . . ?
H01K C01X H01M 109.5 . . ?
H01K C01X H01O 109.5 . . ?
H01M C01X H01O 109.5 . . ?
C01H C01Y C02F 107.6(4) . . ?
C02A C01Y C01H 113.5(3) . . ?
C02A C01Y C02B 111.1(4) . . ?
C02A C01Y C02F 109.0(4) . . ?
C02B C01Y C01H 109.0(3) . . ?
C02B C01Y C02F 106.4(5) . . ?
C01P C01Z H01P 109.5 . . ?
C01P C01Z H01T 109.5 . . ?
C01P C01Z H01U 109.5 . . ?
H01P C01Z H01T 109.5 . . ?
H01P C01Z H01U 109.5 . . ?
H01T C01Z H01U 109.5 . . ?
C01J C020 H02A 109.5 . . ?
C01J C020 H02B 109.5 . . ?
C01J C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C021 H02D 109.5 . . ?
C01T C021 H02E 109.5 . . ?
C01T C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01J C022 H02G 109.5 . . ?
C01J C022 H02H 109.5 . . ?
C01J C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01P C023 H02J 109.5 . . ?
C01P C023 H02K 109.5 . . ?
C01P C023 H02L 109.5 . . ?
H02J C023 H02K 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 109.5 . . ?
C01T C024 H02M 109.5 . . ?
C01T C024 H02N 109.5 . . ?
C01T C024 H02O 109.5 . . ?
H02M C024 H02N 109.5 . . ?
H02M C024 H02O 109.5 . . ?
H02N C024 H02O 109.5 . . ?
C01K C025 C02C 108.4(4) . . ?
C01K C025 C02G 107.0(4) . . ?
C02D C025 C01K 113.5(4) . . ?
C02D C025 C02C 110.3(5) . . ?
C02D C025 C02G 112.5(5) . . ?
C02G C025 C02C 104.5(5) . . ?
C01W C026 H02P 109.5 . . ?
C01W C026 H02Q 109.5 . . ?
C01W C026 H02R 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
H02P C026 H02R 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
C01T C027 H02S 109.5 . . ?
C01T C027 H02T 109.5 . . ?
C01T C027 H02U 109.5 . . ?
H02S C027 H02T 109.5 . . ?
H02S C027 H02U 109.5 . . ?
H02T C027 H02U 109.5 . . ?
C01W C028 H02V 109.5 . . ?
C01W C028 H02W 109.5 . . ?
C01W C028 H02X 109.5 . . ?
H02V C028 H02W 109.5 . . ?
H02V C028 H02X 109.5 . . ?
H02W C028 H02X 109.5 . . ?
C01W C029 H02Y 109.5 . . ?
C01W C029 H 109.5 . . ?
C01W C029 HA 109.5 . . ?
H02Y C029 H 109.5 . . ?
H02Y C029 HA 109.5 . . ?
H C029 HA 109.5 . . ?
C01Y C02A H02Z 109.5 . . ?
C01Y C02A HB 109.5 . . ?
C01Y C02A HC 109.5 . . ?
H02Z C02A HB 109.5 . . ?
H02Z C02A HC 109.5 . . ?
HB C02A HC 109.5 . . ?
C01Y C02B H02 109.5 . . ?
C01Y C02B HD 109.5 . . ?
C01Y C02B HE 109.5 . . ?
H02 C02B HD 109.5 . . ?
H02 C02B HE 109.5 . . ?
HD C02B HE 109.5 . . ?
C025 C02C H1 109.5 . . ?
C025 C02C HF 109.5 . . ?
C025 C02C HG 109.5 . . ?
H1 C02C HF 109.5 . . ?
H1 C02C HG 109.5 . . ?
HF C02C HG 109.5 . . ?
C025 C02D H2 109.5 . . ?
C025 C02D HH 109.5 . . ?
C025 C02D HI 109.5 . . ?
H2 C02D HH 109.5 . . ?
H2 C02D HI 109.5 . . ?
HH C02D HI 109.5 . . ?
C01Y C02F H3 109.5 . . ?
C01Y C02F HJ 109.5 . . ?
C01Y C02F HK 109.5 . . ?
H3 C02F HJ 109.5 . . ?
H3 C02F HK 109.5 . . ?
HJ C02F HK 109.5 . . ?
C025 C02G H4 109.5 . . ?
C025 C02G HL 109.5 . . ?
C025 C02G HM 109.5 . . ?
H4 C02G HL 109.5 . . ?
H4 C02G HM 109.5 . . ?
HL C02G HM 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
S001 C00I C011 C00J 175.7(2) . . . . ?
S001 C00I C011 C01B -3.9(4) . . . . ?
S002 C00L C00M C00T 3.2(5) . . . . ?
S002 C00L C00M C013 -179.1(2) . . . . ?
S002 C00L C00R C00U 167.7(2) . . . . ?
S002 C00L C00R C016 -7.6(3) . . . . ?
S002 C00Y C016 C00E 162.6(2) . . . . ?
S002 C00Y C016 C00R -7.7(3) . . . . ?
C006 C00P C00X C01F 0.2(5) . . . . ?
C007 C00D C00Z C01B 1.8(5) . . . . ?
C007 C00J C011 C00I 173.0(3) . . . . ?
C007 C00J C011 C01B -7.4(4) . . . . ?
C008 C00B C01E C00Q 174.9(3) . . . . ?
C008 C00B C01E C00W -4.3(4) . . . . ?
C008 C00D C00Z C01B 178.1(3) . . . . ?
C008 C00O C018 C00W -0.7(5) . . . . ?
C009 C00B C01E C00Q -12.0(5) . . . . ?
C009 C00B C01E C00W 168.8(3) . . . . ?
C00A C00C C00F C00K -12.7(5) . . . . ?
C00A C00C C00F C00N 173.9(3) . . . . ?
C00A C00C C00V S001 8.1(3) . . . . ?
C00A C00C C00V C006 -172.6(3) . . . . ?
C00A C00I C011 C00J -1.6(5) . . . . ?
C00A C00I C011 C01B 178.8(3) . . . . ?
C00A C00S C01A C01M -169.9(3) . . . . ?
C00B C008 C00D C007 10.1(4) . . . . ?
C00B C008 C00D C00Z -166.2(3) . . . . ?
C00B C008 C00O C018 7.0(5) . . . . ?
C00B C009 C00H C007 4.0(5) . . . . ?
C00C C00A C00I S001 8.0(3) . . . . ?
C00C C00A C00I C011 -174.5(3) . . . . ?
C00C C00A C00S C00G 177.6(3) . . . . ?
C00C C00A C00S C01A -14.3(5) . . . . ?
C00C C00F C00K C019 -176.8(3) . . . . ?
C00C C00F C00N C00P 6.4(4) . . . . ?
C00C C00F C00N C01D -178.6(3) . . . . ?
C00D C007 C00H C009 7.1(4) . . . . ?
C00D C007 C00J C00G -158.3(3) . . . . ?
C00D C007 C00J C011 14.9(4) . . . . ?
C00D C008 C00B C009 1.1(4) . . . . ?
C00D C008 C00B C01E 174.8(3) . . . . ?
C00D C008 C00O C018 -172.1(3) . . . . ?
C00D C00Z C01B C011 5.9(5) . . . . ?
C00E C00Q C01C C01I -1.8(5) . . . . ?
C00E C00Q C01E C00B 160.4(3) . . . . ?
C00E C00Q C01E C00W -20.4(4) . . . . ?
C00F C00C C00V S001 -165.3(2) . . . . ?
C00F C00C C00V C006 14.0(5) . . . . ?
C00F C00K C019 C01L -3.7(5) . . . . ?
C00F C00K C019 C01W 174.8(3) . . . . ?
C00F C00N C00P C006 2.5(4) . . . . ?
C00F C00N C00P C00X 177.6(3) . . . . ?
C00F C00N C01D C01L -5.4(5) . . . . ?
C00G C00J C011 C00I -13.3(4) . . . . ?
C00G C00J C011 C01B 166.4(3) . . . . ?
C00G C00S C01A C01M -1.8(5) . . . . ?
C00G C010 C012 C01M -0.8(5) . . . . ?
C00H C007 C00D C008 -13.9(4) . . . . ?
C00H C007 C00D C00Z 162.4(3) . . . . ?
C00H C007 C00J C00G 27.6(5) . . . . ?
C00H C007 C00J C011 -159.2(3) . . . . ?
C00H C009 C00B C008 -8.1(4) . . . . ?
C00H C009 C00B C01E 178.6(3) . . . . ?
C00I S001 C00V C006 177.5(3) . . . . ?
C00I S001 C00V C00C -3.2(2) . . . . ?
C00I C00A C00C C00F 162.0(3) . . . . ?
C00I C00A C00C C00V -10.3(4) . . . . ?
C00I C00A C00S C00G -15.9(4) . . . . ?
C00I C00A C00S C01A 152.2(3) . . . . ?
C00I C011 C01B C00Z 176.6(3) . . . . ?
C00J C007 C00D C008 171.5(3) . . . . ?
C00J C007 C00D C00Z -12.2(4) . . . . ?
C00J C007 C00H C009 -178.6(3) . . . . ?
C00J C00G C00S C00A 1.6(4) . . . . ?
C00J C00G C00S C01A -166.5(3) . . . . ?
C00J C00G C010 C012 167.7(3) . . . . ?
C00J C011 C01B C00Z -3.0(5) . . . . ?
C00K C00F C00N C00P -167.2(3) . . . . ?
C00K C00F C00N C01D 7.8(4) . . . . ?
C00K C019 C01L C01D 6.4(5) . . . . ?
C00K C019 C01W C026 -61.0(4) . . . . ?
C00K C019 C01W C028 178.9(3) . . . . ?
C00K C019 C01W C029 57.8(4) . . . . ?
C00L S002 C00Y C00W -171.8(3) . . . . ?
C00L S002 C00Y C016 2.9(2) . . . . ?
C00L C00M C00T C01O 177.1(3) . . . . ?
C00L C00M C013 C014 8.0(5) . . . . ?
C00L C00M C013 C01Q -174.5(3) . . . . ?
C00L C00R C00U C014 14.5(4) . . . . ?
C00L C00R C00U C015 -158.5(3) . . . . ?
C00L C00R C016 C00E -158.4(3) . . . . ?
C00L C00R C016 C00Y 9.8(4) . . . . ?
C00M C00L C00R C00U -14.2(5) . . . . ?
C00M C00L C00R C016 170.5(3) . . . . ?
C00M C00T C01O C01T 179.7(3) . . . . ?
C00M C00T C01O C01V -2.6(5) . . . . ?
C00M C013 C014 C00U -7.2(5) . . . . ?
C00M C013 C014 C01S 167.9(3) . . . . ?
C00M C013 C01Q C01V -2.8(5) . . . . ?
C00N C00F C00K C019 -3.4(5) . . . . ?
C00N C00P C00X C01F -175.0(3) . . . . ?
C00N C01D C01L C019 -1.8(5) . . . . ?
C00O C008 C00B C009 -178.0(3) . . . . ?
C00O C008 C00B C01E -4.3(4) . . . . ?
C00O C008 C00D C007 -170.8(3) . . . . ?
C00O C008 C00D C00Z 12.9(4) . . . . ?
C00P C006 C00V S001 174.1(2) . . . . ?
C00P C006 C00V C00C -5.2(5) . . . . ?
C00P C006 C01G C017 -0.6(5) . . . . ?
C00P C00N C01D C01L 169.5(3) . . . . ?
C00P C00X C01F C017 0.5(5) . . . . ?
C00Q C00E C016 C00R -175.0(3) . . . . ?
C00Q C00E C016 C00Y 17.2(4) . . . . ?
C00Q C00E C01N C01H 0.0(5) . . . . ?
C00Q C01C C01I C01H 1.5(5) . . . . ?
C00R C00L C00M C00T -174.7(3) . . . . ?
C00R C00L C00M C013 3.0(5) . . . . ?
C00R C00U C014 C013 -4.3(5) . . . . ?
C00R C00U C014 C01S -179.6(3) . . . . ?
C00R C00U C015 C01K 176.6(3) . . . . ?
C00S C00A C00C C00F -31.0(6) . . . . ?
C00S C00A C00C C00V 156.7(3) . . . . ?
C00S C00A C00I S001 -161.1(2) . . . . ?
C00S C00A C00I C011 16.4(5) . . . . ?
C00S C00G C00J C007 -173.6(3) . . . . ?
C00S C00G C00J C011 13.1(4) . . . . ?
C00S C00G C010 C012 -2.5(5) . . . . ?
C00S C01A C01M C012 -1.4(5) . . . . ?
C00S C01A C01M C01P 175.0(3) . . . . ?
C00T C00M C013 C014 -174.3(3) . . . . ?
C00T C00M C013 C01Q 3.2(5) . . . . ?
C00T C01O C01T C021 -7.8(5) . . . . ?
C00T C01O C01T C024 -128.2(4) . . . . ?
C00T C01O C01T C027 112.4(4) . . . . ?
C00T C01O C01V C01Q 3.1(5) . . . . ?
C00U C00R C016 C00E 27.2(6) . . . . ?
C00U C00R C016 C00Y -164.6(3) . . . . ?
C00U C014 C01S C01R 3.5(5) . . . . ?
C00U C015 C01K C01R 2.2(5) . . . . ?
C00U C015 C01K C025 -176.1(4) . . . . ?
C00V S001 C00I C00A -3.0(2) . . . . ?
C00V S001 C00I C011 179.5(3) . . . . ?
C00V C006 C00P C00N -3.4(4) . . . . ?
C00V C006 C00P C00X -178.8(3) . . . . ?
C00V C006 C01G C017 178.0(3) . . . . ?
C00V C00C C00F C00K 159.1(3) . . . . ?
C00V C00C C00F C00N -14.3(4) . . . . ?
C00W C00Y C016 C00E -22.7(4) . . . . ?
C00W C00Y C016 C00R 167.0(3) . . . . ?
C00Y S002 C00L C00M -175.3(3) . . . . ?
C00Y S002 C00L C00R 2.9(3) . . . . ?
C00Y C00W C018 C00O 167.1(3) . . . . ?
C00Y C00W C01E C00B -164.9(3) . . . . ?
C00Y C00W C01E C00Q 15.8(4) . . . . ?
C010 C00G C00J C007 16.6(5) . . . . ?
C010 C00G C00J C011 -156.6(3) . . . . ?
C010 C00G C00S C00A 171.8(3) . . . . ?
C010 C00G C00S C01A 3.7(4) . . . . ?
C010 C012 C01M C01A 2.7(5) . . . . ?
C010 C012 C01M C01P -173.8(3) . . . . ?
C012 C01M C01P C01U -65.6(4) . . . . ?
C012 C01M C01P C01Z 173.2(3) . . . . ?
C012 C01M C01P C023 53.6(4) . . . . ?
C013 C00M C00T C01O -0.5(5) . . . . ?
C013 C014 C01S C01R -171.8(3) . . . . ?
C013 C01Q C01V C01O -0.3(6) . . . . ?
C014 C00U C015 C01K 3.7(5) . . . . ?
C014 C013 C01Q C01V 174.6(4) . . . . ?
C015 C00U C014 C013 168.8(3) . . . . ?
C015 C00U C014 C01S -6.5(5) . . . . ?
C015 C01K C01R C01S -5.3(5) . . . . ?
C015 C01K C025 C02C -126.6(5) . . . . ?
C015 C01K C025 C02D -3.6(7) . . . . ?
C015 C01K C025 C02G 121.1(5) . . . . ?
C016 C00E C00Q C01C -168.7(3) . . . . ?
C016 C00E C00Q C01E 3.7(4) . . . . ?
C016 C00E C01N C01H 169.5(3) . . . . ?
C016 C00R C00U C014 -171.4(3) . . . . ?
C016 C00R C00U C015 15.7(5) . . . . ?
C018 C00W C00Y S002 4.6(4) . . . . ?
C018 C00W C00Y C016 -169.5(3) . . . . ?
C018 C00W C01E C00B 10.6(4) . . . . ?
C018 C00W C01E C00Q -168.7(3) . . . . ?
C01A C01M C01P C01U 118.1(3) . . . . ?
C01A C01M C01P C01Z -3.1(5) . . . . ?
C01A C01M C01P C023 -122.6(3) . . . . ?
C01C C00Q C01E C00B -27.7(5) . . . . ?
C01C C00Q C01E C00W 151.5(3) . . . . ?
C01D C00N C00P C006 -172.3(3) . . . . ?
C01D C00N C00P C00X 2.8(5) . . . . ?
C01E C00Q C01C C01I -173.9(3) . . . . ?
C01E C00W C00Y S002 -179.9(2) . . . . ?
C01E C00W C00Y C016 6.0(5) . . . . ?
C01E C00W C018 C00O -8.3(5) . . . . ?
C01F C017 C01G C006 1.2(5) . . . . ?
C01F C017 C01J C01X -2.7(4) . . . . ?
C01F C017 C01J C020 118.2(3) . . . . ?
C01F C017 C01J C022 -122.2(3) . . . . ?
C01G C006 C00P C00N 175.2(3) . . . . ?
C01G C006 C00P C00X -0.1(4) . . . . ?
C01G C006 C00V S001 -4.6(4) . . . . ?
C01G C006 C00V C00C 176.2(3) . . . . ?
C01G C017 C01F C00X -1.1(5) . . . . ?
C01G C017 C01J C01X 176.1(3) . . . . ?
C01G C017 C01J C020 -63.1(4) . . . . ?
C01G C017 C01J C022 56.6(4) . . . . ?
C01I C01H C01N C00E -0.3(5) . . . . ?
C01I C01H C01Y C02A -176.5(4) . . . . ?
C01I C01H C01Y C02B 59.1(5) . . . . ?
C01I C01H C01Y C02F -55.9(5) . . . . ?
C01J C017 C01F C00X 177.7(3) . . . . ?
C01J C017 C01G C006 -177.7(3) . . . . ?
C01K C01R C01S C014 2.5(6) . . . . ?
C01L C019 C01W C026 117.5(4) . . . . ?
C01L C019 C01W C028 -2.7(5) . . . . ?
C01L C019 C01W C029 -123.7(4) . . . . ?
C01N C00E C00Q C01C 1.0(4) . . . . ?
C01N C00E C00Q C01E 173.4(3) . . . . ?
C01N C00E C016 C00R 15.5(5) . . . . ?
C01N C00E C016 C00Y -152.4(3) . . . . ?
C01N C01H C01I C01C -0.4(5) . . . . ?
C01N C01H C01Y C02A -0.5(6) . . . . ?
C01N C01H C01Y C02B -124.9(4) . . . . ?
C01N C01H C01Y C02F 120.2(4) . . . . ?
C01Q C013 C014 C00U 175.4(3) . . . . ?
C01Q C013 C014 C01S -9.5(5) . . . . ?
C01R C01K C025 C02C 55.1(5) . . . . ?
C01R C01K C025 C02D 178.1(5) . . . . ?
C01R C01K C025 C02G -57.1(6) . . . . ?
C01T C01O C01V C01Q -179.1(4) . . . . ?
C01V C01O C01T C021 174.6(3) . . . . ?
C01V C01O C01T C024 54.1(5) . . . . ?
C01V C01O C01T C027 -65.2(4) . . . . ?
C01W C019 C01L C01D -172.1(3) . . . . ?
C01Y C01H C01I C01C 175.9(3) . . . . ?
C01Y C01H C01N C00E -176.5(3) . . . . ?
C025 C01K C01R C01S 173.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.119 -0.107 0.138 27.0 0.0 ?
2 -0.023 0.000 0.500 560.4 144.8 ?
3 -0.119 0.107 0.862 27.0 0.0 ?
4 -0.056 0.244 0.222 7.2 0.0 ?
5 -0.457 0.500 0.000 560.4 144.4 ?
6 -0.056 0.256 0.722 7.2 0.0 ?
7 -0.119 0.393 0.362 27.0 0.0 ?
8 0.119 0.607 0.638 27.0 0.0 ?
9 0.056 0.744 0.278 7.2 0.0 ?
10 0.056 0.756 0.778 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.688
_oxdiff_exptl_absorpt_empirical_full_min 0.266
