# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_exp_2949
_database_code_depnum_ccdc_archive 'CCDC 2337948'
loop_
_audit_author_name
_audit_author_address
'Yasuto Hara'
;Hiroshima University
Japan
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1,1',3,3'-PhtBu-4,4?-BBT
_chemical_formula_moiety         'C56 H58 S2, C H2 Cl2'
_chemical_formula_sum            'C57 H60 Cl2 S2'
_chemical_formula_weight         880.07
_chemical_melting_point          530.15
_chemical_oxdiff_formula         C56H58S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4868(3)
_cell_length_b                   15.5221(5)
_cell_length_c                   22.5994(6)
_cell_angle_alpha                75.521(2)
_cell_angle_beta                 80.754(2)
_cell_angle_gamma                84.376(2)
_cell_volume                     4847.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22621
_cell_measurement_temperature    100.04(11)
_cell_measurement_theta_max      32.2620
_cell_measurement_theta_min      2.0250
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.27a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.0589
-1 0 1 0.0781
-1 0 -1 0.0335
1 0 1 0.0262
-2 -1 2 0.0679
0 -1 0 0.0241
0 1 0 0.0282
1 1 1 0.0225
-1 -1 -1 0.0338

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9978 -0.0002 -0.9994 -0.0076 -0.0769 -0.0766
-0.9988 0.0002 0.9993 0.0071 0.0330 0.0534
-0.9994 -0.0001 -0.9989 -0.0060 0.0547 -0.0069
0.9994 0.0001 0.9989 0.0060 -0.0547 0.0069
-1.9975 -0.9988 1.9985 -0.0282 0.0543 0.1240
0.0000 -0.9992 -0.0001 -0.0424 -0.0118 0.0171
-0.0000 0.9992 0.0001 0.0424 0.0118 -0.0171
0.9993 0.9993 0.9990 0.0484 -0.0429 -0.0102
-0.9993 -0.9993 -0.9990 -0.0484 0.0429 0.0102

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.04(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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     12.00  65.00   0.50    5.00    --    7.00  30.00-159.00  106
  2  ω    -65.00   3.00   0.50    5.00    --    7.00 -30.00  40.00  136
  3  ω    -77.00   5.00   0.50    5.00    --   -5.75 -57.00 -90.00  164
  4  ω    -72.00 -40.00   0.50    5.00    --   -5.75 -38.00-150.00   64
  5  ω    -77.00 -45.00   0.50    5.00    --   -5.75 -38.00-180.00   64
  6  ω    -58.00   6.00   0.50    5.00    --   -5.75 -57.00  30.00  128
  7  ω    -77.00  15.00   0.50    5.00    --   -5.75 -77.00 120.00  184
  8  ω     -4.00  36.00   0.50    5.00    --    7.00 -99.00  60.00   80
  9  ω    -12.00  17.00   0.50    5.00    --    7.00 -99.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005531000
_diffrn_orient_matrix_UB_12      0.0424476000
_diffrn_orient_matrix_UB_13      0.0065260000
_diffrn_orient_matrix_UB_21      -0.0439158000
_diffrn_orient_matrix_UB_22      0.0117939000
_diffrn_orient_matrix_UB_23      -0.0108397000
_diffrn_orient_matrix_UB_31      -0.0232579000
_diffrn_orient_matrix_UB_32      -0.0171661000
_diffrn_orient_matrix_UB_33      0.0302007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16714
_reflns_number_total             23124
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.27a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         23124
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.019
_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)+(0.0761P)²+4.7728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C1A-Cl1A \\sim C1A-Cl2A \\sim C1B-Cl1B \\sim C1B-Cl2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B \\sim Cl1B \\sim Cl2B \\sim C1A \\sim Cl1A \\sim Cl2A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C53B)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56B)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(C53A)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56A)=Sof(H56A)=
 Sof(H56B)=Sof(H56C)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C114(H11J,H11K)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C20(H20),
 C21(H21), C22(H22), C23(H23), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38),
  C39(H39), C40(H40), C48(H48), C49(H49), C50(H50), C51(H51), C62(H62),
 C63(H63), C64(H64), C65(H65), C69(H69), C70(H70), C71(H71), C76(H76), C77(H77),
  C78(H78), C79(H79), C86(H86), C87(H87), C88(H88), C94(H94), C95(H95),
 C96(H96), C97(H97), C104(H104), C105(H105), C106(H106), C107(H107)
5.c Idealised Me refined as rotating group:
 C55A(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C55B(H55D,H55E,H55F), C56B(H56D,
 H56E,H56F), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C54(H54D,H54E,H54F),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C100(H10A,H10B,H10C),
 C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,
 H11E,H11F), C112(H11G,H11H,H11I)
;
_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
C53A C 1.2074(3) 0.9242(3) -0.0122(2) 0.0270(10) Uani 0.673(7) 1 d . . P A 1
C55A C 1.1690(3) 0.9285(3) -0.07266(18) 0.0356(12) Uani 0.673(7) 1 d . . P A 1
H55A H 1.165355 0.867834 -0.077318 0.053 Uiso 0.673(7) 1 calc R U P A 1
H55B H 1.210947 0.961419 -0.107668 0.053 Uiso 0.673(7) 1 calc R U P A 1
H55C H 1.106413 0.958807 -0.071487 0.053 Uiso 0.673(7) 1 calc R U P A 1
C56A C 1.2080(5) 1.0205(4) -0.0069(3) 0.056(2) Uani 0.673(7) 1 d . . P A 1
H56A H 1.145568 1.050118 -0.010907 0.084 Uiso 0.673(7) 1 calc R U P A 1
H56B H 1.253908 1.052205 -0.039816 0.084 Uiso 0.673(7) 1 calc R U P A 1
H56C H 1.224761 1.020808 0.033322 0.084 Uiso 0.673(7) 1 calc R U P A 1
Cl1A Cl 0.52146(7) 0.27107(7) 0.58169(4) 0.0488(3) Uani 0.879(2) 1 d D U P B 1
Cl2A Cl 0.47036(8) 0.12081(7) 0.54235(6) 0.0633(4) Uani 0.879(2) 1 d D U P B 1
C1A C 0.4676(3) 0.2368(3) 0.52854(18) 0.0439(9) Uani 0.879(2) 1 d D U P B 1
H1AA H 0.499768 0.261353 0.486389 0.053 Uiso 0.879(2) 1 calc R U P B 1
H1AB H 0.401685 0.261029 0.530683 0.053 Uiso 0.879(2) 1 calc R U P B 1
C53B C 1.2454(7) 0.9202(6) 0.0153(5) 0.038(3) Uani 0.327(7) 1 d . . P A 2
C55B C 1.2057(9) 0.9911(12) -0.0347(7) 0.077(7) Uani 0.327(7) 1 d . . P A 2
H55D H 1.161503 1.031874 -0.015758 0.116 Uiso 0.327(7) 1 calc R U P A 2
H55E H 1.173052 0.962924 -0.058951 0.116 Uiso 0.327(7) 1 calc R U P A 2
H55F H 1.256720 1.024532 -0.061681 0.116 Uiso 0.327(7) 1 calc R U P A 2
C56B C 1.2888(8) 0.9656(8) 0.0559(6) 0.057(3) Uani 0.327(7) 1 d . . P A 2
H56D H 1.344833 0.994676 0.032233 0.085 Uiso 0.327(7) 1 calc R U P A 2
H56E H 1.306087 0.920899 0.092029 0.085 Uiso 0.327(7) 1 calc R U P A 2
H56F H 1.243309 1.010272 0.069363 0.085 Uiso 0.327(7) 1 calc R U P A 2
Cl1B Cl 0.4571(9) 0.3124(9) 0.5207(6) 0.095(3) Uani 0.121(2) 1 d D U P B 2
Cl2B Cl 0.5124(12) 0.1431(11) 0.5828(7) 0.135(5) Uani 0.121(2) 1 d D U P B 2
C1B C 0.506(3) 0.2091(14) 0.5094(10) 0.067(5) Uani 0.121(2) 1 d D U P B 2
H1BA H 0.569293 0.215360 0.484888 0.080 Uiso 0.121(2) 1 calc R U P B 2
H1BB H 0.466065 0.183135 0.487537 0.080 Uiso 0.121(2) 1 calc R U P B 2
Cl3 Cl 0.95190(7) 0.31408(7) 0.04959(7) 0.0765(3) Uani 1 1 d . . . . .
Cl4 Cl 1.07459(9) 0.15889(8) 0.09574(6) 0.0815(4) Uani 1 1 d . . . . .
S1 S 0.82166(4) 0.61526(4) 0.48628(3) 0.01960(13) Uani 1 1 d . . . . .
S2 S 0.99547(4) 0.61584(4) 0.23221(3) 0.01732(12) Uani 1 1 d . . . . .
S3 S 0.66454(4) 0.39058(4) 0.02485(3) 0.01832(12) Uani 1 1 d . . . . .
S4 S 0.46794(4) 0.40099(4) 0.27454(3) 0.01831(12) Uani 1 1 d . . . . .
C1 C 0.7738(2) 0.23437(19) 0.76610(13) 0.0361(7) Uani 1 1 d . . . . .
H1A H 0.836891 0.256334 0.754152 0.054 Uiso 1 1 calc R U . . .
H1B H 0.764148 0.195925 0.739481 0.054 Uiso 1 1 calc R U . . .
H1C H 0.766871 0.200211 0.809195 0.054 Uiso 1 1 calc R U . . .
C2 C 0.71662(19) 0.37379(19) 0.80077(12) 0.0303(6) Uani 1 1 d . . . . .
H2A H 0.708600 0.339905 0.843925 0.045 Uiso 1 1 calc R U . . .
H2B H 0.671064 0.425182 0.795766 0.045 Uiso 1 1 calc R U . . .
H2C H 0.780231 0.394599 0.789233 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6028(2) 0.2778(2) 0.78072(13) 0.0362(7) Uani 1 1 d . . . . .
H3A H 0.590775 0.240447 0.753992 0.054 Uiso 1 1 calc R U . . .
H3B H 0.555681 0.327851 0.778640 0.054 Uiso 1 1 calc R U . . .
H3C H 0.599520 0.242214 0.823369 0.054 Uiso 1 1 calc R U . . .
C4 C 0.70090(18) 0.31369(17) 0.75902(11) 0.0254(5) Uani 1 1 d . . . . .
C5 C 0.71156(17) 0.36786(16) 0.69211(11) 0.0204(5) Uani 1 1 d . . . . .
C6 C 0.79842(17) 0.39842(17) 0.66189(11) 0.0224(5) Uani 1 1 d . . . . .
H6 H 0.851463 0.383208 0.683108 0.027 Uiso 1 1 calc R U . . .
C7 C 0.80953(16) 0.45027(16) 0.60185(11) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.869893 0.469211 0.582808 0.024 Uiso 1 1 calc R U . . .
C8 C 0.63625(16) 0.39275(18) 0.65893(11) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.576072 0.373110 0.677827 0.029 Uiso 1 1 calc R U . . .
C9 C 0.64642(16) 0.44540(17) 0.59906(11) 0.0232(5) Uani 1 1 d . . . . .
H9 H 0.593054 0.461515 0.578210 0.028 Uiso 1 1 calc R U . . .
C10 C 0.73351(16) 0.47519(16) 0.56883(10) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.74398(15) 0.53289(16) 0.50608(10) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.69700(15) 0.53518(16) 0.45631(11) 0.0181(5) Uani 1 1 d . . . . .
C13 C 0.63000(16) 0.47605(16) 0.45270(11) 0.0204(5) Uani 1 1 d . . . . .
H13 H 0.611711 0.428649 0.487122 0.024 Uiso 1 1 calc R U . . .
C14 C 0.59231(16) 0.48800(17) 0.39946(12) 0.0228(5) Uani 1 1 d . . . . .
H14 H 0.546004 0.449773 0.397666 0.027 Uiso 1 1 calc R U . . .
C15 C 0.62086(16) 0.55638(17) 0.34668(11) 0.0211(5) Uani 1 1 d . . . . .
H15 H 0.592422 0.563364 0.310573 0.025 Uiso 1 1 calc R U . . .
C16 C 0.68826(15) 0.61257(16) 0.34636(11) 0.0186(5) Uani 1 1 d . . . . .
C17 C 0.72555(15) 0.60587(15) 0.40282(10) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.79280(16) 0.65676(16) 0.41358(10) 0.0187(5) Uani 1 1 d . . . . .
C19 C 0.83675(17) 0.73869(16) 0.37569(10) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.93391(16) 0.74265(16) 0.36334(11) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.972633 0.690869 0.377363 0.024 Uiso 1 1 calc R U . . .
C21 C 0.97480(17) 0.82078(16) 0.33100(11) 0.0214(5) Uani 1 1 d . . . . .
H21 H 1.041179 0.821192 0.322816 0.026 Uiso 1 1 calc R U . . .
C22 C 0.78231(17) 0.81648(17) 0.35413(12) 0.0240(5) Uani 1 1 d . . . . .
H22 H 0.715916 0.815871 0.361617 0.029 Uiso 1 1 calc R U . . .
C23 C 0.82402(18) 0.89400(17) 0.32212(12) 0.0256(5) Uani 1 1 d . . . . .
H23 H 0.785335 0.945673 0.307819 0.031 Uiso 1 1 calc R U . . .
C24 C 0.92110(17) 0.89907(16) 0.31005(11) 0.0212(5) Uani 1 1 d . . . . .
C25 C 0.96622(18) 0.98768(17) 0.28007(12) 0.0252(5) Uani 1 1 d . . . . .
C26 C 0.9684(2) 1.03621(18) 0.33150(13) 0.0310(6) Uani 1 1 d . . . . .
H26A H 0.904565 1.044764 0.352221 0.046 Uiso 1 1 calc R U . . .
H26B H 0.994805 1.094345 0.313444 0.046 Uiso 1 1 calc R U . . .
H26C H 1.007288 1.000375 0.361561 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0670(2) 0.9746(2) 0.24875(14) 0.0377(7) Uani 1 1 d . . . . .
H27A H 1.105829 0.941580 0.279721 0.056 Uiso 1 1 calc R U . . .
H27B H 1.092151 1.032908 0.229191 0.056 Uiso 1 1 calc R U . . .
H27C H 1.067244 0.940983 0.217335 0.056 Uiso 1 1 calc R U . . .
C28 C 0.9089(2) 1.04685(18) 0.23174(12) 0.0331(6) Uani 1 1 d . . . . .
H28A H 0.902771 1.014673 0.200518 0.050 Uiso 1 1 calc R U . . .
H28B H 0.940920 1.101689 0.211882 0.050 Uiso 1 1 calc R U . . .
H28C H 0.846532 1.061895 0.252029 0.050 Uiso 1 1 calc R U . . .
C29 C 0.72684(16) 0.67452(16) 0.28768(10) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.67193(17) 0.74414(17) 0.25942(11) 0.0223(5) Uani 1 1 d . . . . .
H30 H 0.608014 0.750753 0.276426 0.027 Uiso 1 1 calc R U . . .
C31 C 0.70775(18) 0.80732(17) 0.20502(12) 0.0252(5) Uani 1 1 d . . . . .
H31 H 0.666892 0.854111 0.186097 0.030 Uiso 1 1 calc R U . . .
C32 C 0.79889(18) 0.80192(16) 0.17980(11) 0.0227(5) Uani 1 1 d . . . . .
H32 H 0.822070 0.845612 0.144302 0.027 Uiso 1 1 calc R U . . .
C33 C 0.85987(16) 0.73008(15) 0.20696(10) 0.0185(5) Uani 1 1 d . . . . .
C34 C 0.82276(16) 0.66282(15) 0.26010(10) 0.0169(4) Uani 1 1 d . . . . .
C35 C 0.89014(15) 0.59496(15) 0.27858(10) 0.0160(4) Uani 1 1 d . . . . .
C36 C 0.88590(15) 0.51215(15) 0.32819(10) 0.0155(4) Uani 1 1 d . . . . .
C37 C 0.94838(16) 0.49381(16) 0.37133(11) 0.0189(5) Uani 1 1 d . . . . .
H37 H 0.994133 0.535034 0.368578 0.023 Uiso 1 1 calc R U . . .
C38 C 0.94492(16) 0.41661(16) 0.41808(11) 0.0203(5) Uani 1 1 d . . . . .
H38 H 0.987871 0.406122 0.447131 0.024 Uiso 1 1 calc R U . . .
C39 C 0.82114(15) 0.44922(15) 0.33244(10) 0.0160(4) Uani 1 1 d . . . . .
H39 H 0.778753 0.459382 0.303061 0.019 Uiso 1 1 calc R U . . .
C40 C 0.81830(15) 0.37216(15) 0.37917(10) 0.0173(4) Uani 1 1 d . . . . .
H40 H 0.773434 0.330339 0.381358 0.021 Uiso 1 1 calc R U . . .
C41 C 0.87949(16) 0.35397(15) 0.42329(10) 0.0179(4) Uani 1 1 d . . . . .
C42 C 0.87626(16) 0.26590(15) 0.47205(10) 0.0191(5) Uani 1 1 d . . . . .
C43 C 0.91672(17) 0.19166(16) 0.43951(11) 0.0221(5) Uani 1 1 d . . . . .
H43A H 0.877373 0.188768 0.408692 0.033 Uiso 1 1 calc R U . . .
H43B H 0.918039 0.134405 0.470036 0.033 Uiso 1 1 calc R U . . .
H43C H 0.980530 0.204505 0.419082 0.033 Uiso 1 1 calc R U . . .
C44 C 0.77465(19) 0.24840(19) 0.50254(13) 0.0317(6) Uani 1 1 d . . . . .
H44A H 0.747889 0.298404 0.520289 0.048 Uiso 1 1 calc R U . . .
H44B H 0.774117 0.193368 0.535267 0.048 Uiso 1 1 calc R U . . .
H44C H 0.737325 0.242303 0.471448 0.048 Uiso 1 1 calc R U . . .
C45 C 0.9341(2) 0.26480(17) 0.52340(11) 0.0273(5) Uani 1 1 d . . . . .
H45A H 1.000003 0.272173 0.505707 0.041 Uiso 1 1 calc R U . . .
H45B H 0.928503 0.207835 0.554172 0.041 Uiso 1 1 calc R U . . .
H45C H 0.910770 0.313690 0.543172 0.041 Uiso 1 1 calc R U . . .
C46 C 0.95474(17) 0.71346(15) 0.18698(10) 0.0188(5) Uani 1 1 d . . . . .
C47 C 1.01915(17) 0.76599(16) 0.13714(10) 0.0202(5) Uani 1 1 d . . . . .
C48 C 1.09058(19) 0.72526(17) 0.10225(12) 0.0283(6) Uani 1 1 d . . . . .
H48 H 1.096014 0.662123 0.109403 0.034 Uiso 1 1 calc R U . . .
C49 C 1.1532(2) 0.7753(2) 0.05764(14) 0.0428(8) Uani 1 1 d . . . . .
H49 H 1.202025 0.745770 0.035282 0.051 Uiso 1 1 calc R U . . .
C50 C 1.01397(19) 0.85883(17) 0.12504(12) 0.0288(6) Uani 1 1 d . . . . .
H50 H 0.966581 0.888555 0.148253 0.035 Uiso 1 1 calc R U . . .
C51 C 1.0768(2) 0.90806(18) 0.07980(14) 0.0380(7) Uani 1 1 d . . . . .
H51 H 1.071788 0.971204 0.072643 0.046 Uiso 1 1 calc R U . . .
C52 C 1.1470(2) 0.8679(2) 0.04446(15) 0.0436(8) Uani 1 1 d . . . . .
C54 C 1.3108(2) 0.8745(3) -0.01532(16) 0.0516(9) Uani 1 1 d . . . . .
H54A H 1.308268 0.816770 -0.024991 0.077 Uiso 0.673(7) 1 calc R U P A 1
H54B H 1.333146 0.865321 0.024631 0.077 Uiso 0.673(7) 1 calc R U P A 1
H54C H 1.353801 0.911428 -0.047504 0.077 Uiso 0.673(7) 1 calc R U P A 1
H54D H 1.281143 0.845275 -0.040474 0.077 Uiso 0.327(7) 1 calc R U P A 2
H54E H 1.343341 0.829401 0.014195 0.077 Uiso 0.327(7) 1 calc R U P A 2
H54F H 1.356019 0.915421 -0.042159 0.077 Uiso 0.327(7) 1 calc R U P A 2
C57 C 0.7728(2) 0.75307(18) -0.26349(12) 0.0326(6) Uani 1 1 d . . . . .
H57A H 0.789235 0.786074 -0.306388 0.049 Uiso 1 1 calc R U . . .
H57B H 0.781677 0.789984 -0.235667 0.049 Uiso 1 1 calc R U . . .
H57C H 0.707218 0.738007 -0.256533 0.049 Uiso 1 1 calc R U . . .
C58 C 0.81919(19) 0.60746(18) -0.29229(11) 0.0276(6) Uani 1 1 d . . . . .
H58A H 0.753532 0.592173 -0.283323 0.041 Uiso 1 1 calc R U . . .
H58B H 0.859937 0.552778 -0.284472 0.041 Uiso 1 1 calc R U . . .
H58C H 0.833165 0.639417 -0.335656 0.041 Uiso 1 1 calc R U . . .
C59 C 0.93891(19) 0.6918(2) -0.26690(12) 0.0344(6) Uani 1 1 d . . . . .
H59A H 0.949788 0.727121 -0.309601 0.052 Uiso 1 1 calc R U . . .
H59B H 0.980223 0.637333 -0.262425 0.052 Uiso 1 1 calc R U . . .
H59C H 0.952170 0.726775 -0.238990 0.052 Uiso 1 1 calc R U . . .
C60 C 0.83630(17) 0.66690(17) -0.25072(11) 0.0230(5) Uani 1 1 d . . . . .
C61 C 0.81376(16) 0.61661(16) -0.18314(10) 0.0190(5) Uani 1 1 d . . . . .
C62 C 0.72132(16) 0.59750(17) -0.15690(11) 0.0216(5) Uani 1 1 d . . . . .
H62 H 0.672563 0.616841 -0.181621 0.026 Uiso 1 1 calc R U . . .
C63 C 0.69897(16) 0.55148(16) -0.09627(10) 0.0196(5) Uani 1 1 d . . . . .
H63 H 0.635360 0.540681 -0.080072 0.024 Uiso 1 1 calc R U . . .
C64 C 0.88258(16) 0.58549(17) -0.14496(11) 0.0226(5) Uani 1 1 d . . . . .
H64 H 0.946066 0.597167 -0.160973 0.027 Uiso 1 1 calc R U . . .
C65 C 0.86094(16) 0.53789(17) -0.08416(11) 0.0217(5) Uani 1 1 d . . . . .
H65 H 0.909846 0.516849 -0.059773 0.026 Uiso 1 1 calc R U . . .
C66 C 0.76839(15) 0.52050(15) -0.05833(10) 0.0174(4) Uani 1 1 d . . . . .
C67 C 0.74636(15) 0.46939(16) 0.00592(10) 0.0179(4) Uani 1 1 d . . . . .
C68 C 0.78597(15) 0.47037(16) 0.05803(10) 0.0178(4) Uani 1 1 d . . . . .
C69 C 0.85509(15) 0.52713(16) 0.06199(11) 0.0196(5) Uani 1 1 d . . . . .
H69 H 0.877689 0.571655 0.026828 0.024 Uiso 1 1 calc R U . . .
C70 C 0.88860(16) 0.51738(17) 0.11623(11) 0.0209(5) Uani 1 1 d . . . . .
H70 H 0.936582 0.553627 0.118328 0.025 Uiso 1 1 calc R U . . .
C71 C 0.85263(16) 0.45343(17) 0.16999(11) 0.0209(5) Uani 1 1 d . . . . .
H71 H 0.878453 0.447084 0.207023 0.025 Uiso 1 1 calc R U . . .
C72 C 0.78222(15) 0.40088(16) 0.17010(10) 0.0173(4) Uani 1 1 d . . . . .
C73 C 0.74867(15) 0.40528(15) 0.11254(10) 0.0165(4) Uani 1 1 d . . . . .
C74 C 0.68165(15) 0.35536(15) 0.10068(10) 0.0169(4) Uani 1 1 d . . . . .
C75 C 0.63137(16) 0.27715(15) 0.13837(10) 0.0172(4) Uani 1 1 d . . . . .
C76 C 0.53415(16) 0.27684(15) 0.14418(10) 0.0188(5) Uani 1 1 d . . . . .
H76 H 0.499072 0.330198 0.128113 0.023 Uiso 1 1 calc R U . . .
C77 C 0.48751(16) 0.20001(16) 0.17303(11) 0.0203(5) Uani 1 1 d . . . . .
H77 H 0.421123 0.202248 0.176590 0.024 Uiso 1 1 calc R U . . .
C78 C 0.67963(17) 0.19797(16) 0.16466(11) 0.0217(5) Uani 1 1 d . . . . .
H78 H 0.745685 0.196595 0.163033 0.026 Uiso 1 1 calc R U . . .
C79 C 0.63300(18) 0.12167(17) 0.19297(12) 0.0249(5) Uani 1 1 d . . . . .
H79 H 0.667946 0.068923 0.210327 0.030 Uiso 1 1 calc R U . . .
C80 C 0.53560(17) 0.11975(16) 0.19687(10) 0.0205(5) Uani 1 1 d . . . . .
C81 C 0.48653(18) 0.03196(16) 0.21942(12) 0.0252(5) Uani 1 1 d . . . . .
C82 C 0.4982(2) -0.01214(18) 0.16452(12) 0.0305(6) Uani 1 1 d . . . . .
H82A H 0.467923 0.026840 0.130907 0.046 Uiso 1 1 calc R U . . .
H82B H 0.469007 -0.069487 0.177597 0.046 Uiso 1 1 calc R U . . .
H82C H 0.564999 -0.021827 0.150128 0.046 Uiso 1 1 calc R U . . .
C83 C 0.3814(2) 0.04674(19) 0.24096(14) 0.0364(7) Uani 1 1 d . . . . .
H83A H 0.372728 0.080853 0.272748 0.055 Uiso 1 1 calc R U . . .
H83B H 0.353925 -0.011060 0.258084 0.055 Uiso 1 1 calc R U . . .
H83C H 0.350571 0.079854 0.205801 0.055 Uiso 1 1 calc R U . . .
C84 C 0.5299(2) -0.03176(18) 0.27309(12) 0.0322(6) Uani 1 1 d . . . . .
H84A H 0.596281 -0.045122 0.259590 0.048 Uiso 1 1 calc R U . . .
H84B H 0.497061 -0.087159 0.285959 0.048 Uiso 1 1 calc R U . . .
H84C H 0.523809 -0.003579 0.307900 0.048 Uiso 1 1 calc R U . . .
C85 C 0.73963(15) 0.34156(16) 0.22853(10) 0.0174(4) Uani 1 1 d . . . . .
C86 C 0.79161(16) 0.27070(16) 0.25851(11) 0.0208(5) Uani 1 1 d . . . . .
H86 H 0.856175 0.262958 0.243322 0.025 Uiso 1 1 calc R U . . .
C87 C 0.75196(18) 0.20793(17) 0.31196(11) 0.0234(5) Uani 1 1 d . . . . .
H87 H 0.791242 0.161082 0.332456 0.028 Uiso 1 1 calc R U . . .
C88 C 0.65951(17) 0.21368(16) 0.33410(11) 0.0207(5) Uani 1 1 d . . . . .
H88 H 0.633699 0.170046 0.368770 0.025 Uiso 1 1 calc R U . . .
C89 C 0.60118(16) 0.28649(15) 0.30453(10) 0.0175(4) Uani 1 1 d . . . . .
C90 C 0.64250(15) 0.35456(15) 0.25360(10) 0.0162(4) Uani 1 1 d . . . . .
C91 C 0.57666(15) 0.42337(15) 0.23291(10) 0.0164(4) Uani 1 1 d . . . . .
C92 C 0.50529(16) 0.30201(15) 0.31982(10) 0.0181(5) Uani 1 1 d . . . . .
C93 C 0.58434(15) 0.50559(15) 0.18343(10) 0.0162(4) Uani 1 1 d . . . . .
C94 C 0.52397(16) 0.52482(15) 0.13883(11) 0.0188(5) Uani 1 1 d . . . . .
H94 H 0.476988 0.484939 0.141314 0.023 Uiso 1 1 calc R U . . .
C95 C 0.53118(17) 0.60082(16) 0.09103(11) 0.0210(5) Uani 1 1 d . . . . .
H95 H 0.489213 0.612078 0.061327 0.025 Uiso 1 1 calc R U . . .
C96 C 0.65068(16) 0.56710(15) 0.17954(10) 0.0179(4) Uani 1 1 d . . . . .
H96 H 0.691354 0.556831 0.209973 0.022 Uiso 1 1 calc R U . . .
C97 C 0.65753(16) 0.64286(16) 0.13168(11) 0.0194(5) Uani 1 1 d . . . . .
H97 H 0.703273 0.683636 0.129929 0.023 Uiso 1 1 calc R U . . .
C98 C 0.59933(16) 0.66125(15) 0.08587(10) 0.0183(5) Uani 1 1 d . . . . .
C99 C 0.60907(17) 0.74637(16) 0.03415(11) 0.0223(5) Uani 1 1 d . . . . .
C100 C 0.5714(2) 0.82666(17) 0.06090(12) 0.0310(6) Uani 1 1 d . . . . .
H10A H 0.505372 0.819864 0.078549 0.046 Uiso 1 1 calc R U . . .
H10B H 0.576941 0.881459 0.028016 0.046 Uiso 1 1 calc R U . . .
H10C H 0.607702 0.829935 0.093213 0.046 Uiso 1 1 calc R U . . .
C101 C 0.7121(2) 0.7571(2) 0.00619(14) 0.0380(7) Uani 1 1 d . . . . .
H10D H 0.748283 0.762944 0.037926 0.057 Uiso 1 1 calc R U . . .
H10E H 0.717111 0.810559 -0.027855 0.057 Uiso 1 1 calc R U . . .
H10F H 0.736767 0.704651 -0.009396 0.057 Uiso 1 1 calc R U . . .
C102 C 0.5546(2) 0.7450(2) -0.01825(13) 0.0405(7) Uani 1 1 d . . . . .
H10G H 0.576751 0.692879 -0.034876 0.061 Uiso 1 1 calc R U . . .
H10H H 0.564612 0.799426 -0.051030 0.061 Uiso 1 1 calc R U . . .
H10I H 0.487688 0.741751 -0.002402 0.061 Uiso 1 1 calc R U . . .
C103 C 0.43746(16) 0.24264(15) 0.36219(10) 0.0187(5) Uani 1 1 d . . . . .
C104 C 0.35853(17) 0.27473(16) 0.39671(11) 0.0210(5) Uani 1 1 d . . . . .
H104 H 0.350162 0.336509 0.395765 0.025 Uiso 1 1 calc R U . . .
C105 C 0.29240(17) 0.21703(16) 0.43230(11) 0.0209(5) Uani 1 1 d . . . . .
H105 H 0.239034 0.240374 0.454990 0.025 Uiso 1 1 calc R U . . .
C106 C 0.44762(17) 0.15133(16) 0.36577(11) 0.0227(5) Uani 1 1 d . . . . .
H106 H 0.500668 0.127856 0.342879 0.027 Uiso 1 1 calc R U . . .
C107 C 0.38209(18) 0.09438(17) 0.40192(11) 0.0247(5) Uani 1 1 d . . . . .
H107 H 0.391484 0.032335 0.403949 0.030 Uiso 1 1 calc R U . . .
C108 C 0.30216(16) 0.12605(16) 0.43564(10) 0.0201(5) Uani 1 1 d . . . . .
C109 C 0.22896(17) 0.06080(17) 0.47236(11) 0.0234(5) Uani 1 1 d . . . . .
C110 C 0.1906(2) 0.0196(2) 0.42679(13) 0.0369(7) Uani 1 1 d . . . . .
H11A H 0.163821 0.067065 0.395660 0.055 Uiso 1 1 calc R U . . .
H11B H 0.141834 -0.020782 0.449200 0.055 Uiso 1 1 calc R U . . .
H11C H 0.241529 -0.013818 0.406447 0.055 Uiso 1 1 calc R U . . .
C111 C 0.14687(19) 0.1068(2) 0.50633(13) 0.0336(6) Uani 1 1 d . . . . .
H11D H 0.169781 0.133316 0.535878 0.050 Uiso 1 1 calc R U . . .
H11E H 0.101272 0.063024 0.528450 0.050 Uiso 1 1 calc R U . . .
H11F H 0.116828 0.153688 0.476487 0.050 Uiso 1 1 calc R U . . .
C112 C 0.27406(19) -0.01270(19) 0.52028(13) 0.0314(6) Uani 1 1 d . . . . .
H11G H 0.325590 -0.044562 0.499184 0.047 Uiso 1 1 calc R U . . .
H11H H 0.226990 -0.054604 0.543121 0.047 Uiso 1 1 calc R U . . .
H11I H 0.298340 0.014223 0.549084 0.047 Uiso 1 1 calc R U . . .
C114 C 1.0327(3) 0.2305(2) 0.03072(19) 0.0582(10) Uani 1 1 d . . . . .
H11J H 1.086386 0.258536 0.001889 0.070 Uiso 1 1 calc R U . . .
H11K H 1.002785 0.194888 0.009174 0.070 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
C53A C55A 1.540(7) . ?
C53A C56A 1.529(7) . ?
C53A C52 1.549(5) . ?
C53A C54 1.617(6) . ?
Cl1A C1A 1.742(4) . ?
Cl2A C1A 1.747(4) . ?
C53B C55B 1.510(15) . ?
C53B C56B 1.525(18) . ?
C53B C52 1.669(10) . ?
C53B C54 1.335(10) . ?
Cl1B C1B 1.751(16) . ?
Cl2B C1B 1.731(16) . ?
Cl3 C114 1.748(4) . ?
Cl4 C114 1.761(4) . ?
S1 C11 1.713(2) . ?
S1 C18 1.711(2) . ?
S2 C35 1.716(2) . ?
S2 C46 1.713(2) . ?
S3 C67 1.716(2) . ?
S3 C74 1.714(2) . ?
S4 C91 1.719(2) . ?
S4 C92 1.711(2) . ?
C1 C4 1.536(4) . ?
C2 C4 1.537(4) . ?
C3 C4 1.538(4) . ?
C4 C5 1.527(3) . ?
C5 C6 1.398(3) . ?
C5 C8 1.392(3) . ?
C6 C7 1.387(3) . ?
C7 C10 1.398(3) . ?
C8 C9 1.388(4) . ?
C9 C10 1.397(3) . ?
C10 C11 1.469(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.424(3) . ?
C12 C17 1.450(3) . ?
C13 C14 1.364(3) . ?
C14 C15 1.420(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.440(3) . ?
C16 C29 1.492(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.482(3) . ?
C19 C20 1.395(3) . ?
C19 C22 1.400(3) . ?
C20 C21 1.384(3) . ?
C21 C24 1.397(3) . ?
C22 C23 1.380(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.532(3) . ?
C25 C26 1.541(4) . ?
C25 C27 1.534(4) . ?
C25 C28 1.538(4) . ?
C29 C30 1.363(3) . ?
C29 C34 1.443(3) . ?
C30 C31 1.426(4) . ?
C31 C32 1.355(4) . ?
C32 C33 1.428(3) . ?
C33 C34 1.448(3) . ?
C33 C46 1.396(3) . ?
C34 C35 1.395(3) . ?
C35 C36 1.478(3) . ?
C36 C37 1.395(3) . ?
C36 C39 1.395(3) . ?
C37 C38 1.384(3) . ?
C38 C41 1.395(3) . ?
C39 C40 1.383(3) . ?
C40 C41 1.398(3) . ?
C41 C42 1.526(3) . ?
C42 C43 1.538(3) . ?
C42 C44 1.541(3) . ?
C42 C45 1.533(3) . ?
C46 C47 1.468(3) . ?
C47 C48 1.397(3) . ?
C47 C50 1.395(3) . ?
C48 C49 1.377(4) . ?
C49 C52 1.390(4) . ?
C50 C51 1.380(4) . ?
C51 C52 1.387(4) . ?
C57 C60 1.539(4) . ?
C58 C60 1.532(4) . ?
C59 C60 1.536(3) . ?
C60 C61 1.530(3) . ?
C61 C62 1.403(3) . ?
C61 C64 1.395(3) . ?
C62 C63 1.380(3) . ?
C63 C66 1.398(3) . ?
C64 C65 1.390(3) . ?
C65 C66 1.397(3) . ?
C66 C67 1.471(3) . ?
C67 C68 1.394(3) . ?
C68 C69 1.424(3) . ?
C68 C73 1.449(3) . ?
C69 C70 1.358(3) . ?
C70 C71 1.424(3) . ?
C71 C72 1.366(3) . ?
C72 C73 1.444(3) . ?
C72 C85 1.488(3) . ?
C73 C74 1.396(3) . ?
C74 C75 1.479(3) . ?
C75 C76 1.394(3) . ?
C75 C78 1.397(3) . ?
C76 C77 1.390(3) . ?
C77 C80 1.394(3) . ?
C78 C79 1.381(4) . ?
C79 C80 1.402(3) . ?
C80 C81 1.532(3) . ?
C81 C82 1.540(4) . ?
C81 C83 1.535(4) . ?
C81 C84 1.538(4) . ?
C85 C86 1.366(3) . ?
C85 C90 1.445(3) . ?
C86 C87 1.427(3) . ?
C87 C88 1.355(3) . ?
C88 C89 1.434(3) . ?
C89 C90 1.447(3) . ?
C89 C92 1.389(3) . ?
C90 C91 1.401(3) . ?
C91 C93 1.472(3) . ?
C92 C103 1.472(3) . ?
C93 C94 1.397(3) . ?
C93 C96 1.398(3) . ?
C94 C95 1.386(3) . ?
C95 C98 1.399(3) . ?
C96 C97 1.384(3) . ?
C97 C98 1.396(3) . ?
C98 C99 1.531(3) . ?
C99 C100 1.534(4) . ?
C99 C101 1.532(4) . ?
C99 C102 1.530(4) . ?
C103 C104 1.400(3) . ?
C103 C106 1.394(3) . ?
C104 C105 1.388(3) . ?
C105 C108 1.390(3) . ?
C106 C107 1.380(3) . ?
C107 C108 1.398(3) . ?
C108 C109 1.532(3) . ?
C109 C110 1.537(4) . ?
C109 C111 1.526(4) . ?
C109 C112 1.538(3) . ?

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
C55A C53A C52 111.7(4) . . ?
C55A C53A C54 108.6(3) . . ?
C56A C53A C55A 106.6(5) . . ?
C56A C53A C52 111.1(4) . . ?
C56A C53A C54 112.6(4) . . ?
C52 C53A C54 106.3(3) . . ?
Cl1A C1A Cl2A 112.0(2) . . ?
C55B C53B C56B 108.7(12) . . ?
C55B C53B C52 97.2(9) . . ?
C56B C53B C52 118.8(7) . . ?
C54 C53B C55B 104.4(10) . . ?
C54 C53B C56B 111.0(9) . . ?
C54 C53B C52 114.5(8) . . ?
Cl1B C1B Cl2B 105.0(14) . . ?
C18 S1 C11 94.75(11) . . ?
C46 S2 C35 94.66(11) . . ?
C74 S3 C67 94.87(11) . . ?
C92 S4 C91 94.59(11) . . ?
C1 C4 C2 109.2(2) . . ?
C1 C4 C3 108.5(2) . . ?
C2 C4 C3 108.2(2) . . ?
C5 C4 C1 109.9(2) . . ?
C5 C4 C2 108.9(2) . . ?
C5 C4 C3 112.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C8 C5 C4 122.7(2) . . ?
C8 C5 C6 116.5(2) . . ?
C7 C6 C5 122.0(2) . . ?
C6 C7 C10 121.2(2) . . ?
C9 C8 C5 122.0(2) . . ?
C8 C9 C10 121.4(2) . . ?
C7 C10 C11 121.6(2) . . ?
C9 C10 C7 117.0(2) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 S1 119.71(17) . . ?
C12 C11 S1 109.95(17) . . ?
C12 C11 C10 130.3(2) . . ?
C11 C12 C13 127.8(2) . . ?
C11 C12 C17 112.8(2) . . ?
C13 C12 C17 119.4(2) . . ?
C14 C13 C12 119.5(2) . . ?
C13 C14 C15 121.3(2) . . ?
C16 C15 C14 121.8(2) . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 C29 120.4(2) . . ?
C17 C16 C29 120.9(2) . . ?
C16 C17 C12 119.2(2) . . ?
C18 C17 C12 112.2(2) . . ?
C18 C17 C16 128.5(2) . . ?
C17 C18 S1 110.24(17) . . ?
C17 C18 C19 132.0(2) . . ?
C19 C18 S1 117.66(17) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 C22 117.6(2) . . ?
C22 C19 C18 121.1(2) . . ?
C21 C20 C19 121.1(2) . . ?
C20 C21 C24 121.8(2) . . ?
C23 C22 C19 120.7(2) . . ?
C22 C23 C24 122.2(2) . . ?
C21 C24 C25 121.7(2) . . ?
C23 C24 C21 116.6(2) . . ?
C23 C24 C25 121.6(2) . . ?
C24 C25 C26 107.6(2) . . ?
C24 C25 C27 112.4(2) . . ?
C24 C25 C28 111.2(2) . . ?
C27 C25 C26 108.4(2) . . ?
C27 C25 C28 108.4(2) . . ?
C28 C25 C26 108.8(2) . . ?
C30 C29 C16 120.3(2) . . ?
C30 C29 C34 118.7(2) . . ?
C34 C29 C16 121.0(2) . . ?
C29 C30 C31 121.9(2) . . ?
C32 C31 C30 121.3(2) . . ?
C31 C32 C33 119.5(2) . . ?
C32 C33 C34 119.5(2) . . ?
C46 C33 C32 127.4(2) . . ?
C46 C33 C34 113.1(2) . . ?
C29 C34 C33 118.9(2) . . ?
C35 C34 C29 129.0(2) . . ?
C35 C34 C33 112.1(2) . . ?
C34 C35 S2 110.33(16) . . ?
C34 C35 C36 132.3(2) . . ?
C36 C35 S2 117.37(16) . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 C39 118.1(2) . . ?
C39 C36 C35 121.25(19) . . ?
C38 C37 C36 121.2(2) . . ?
C37 C38 C41 121.2(2) . . ?
C40 C39 C36 120.4(2) . . ?
C39 C40 C41 121.9(2) . . ?
C38 C41 C40 117.2(2) . . ?
C38 C41 C42 123.0(2) . . ?
C40 C41 C42 119.7(2) . . ?
C41 C42 C43 107.55(18) . . ?
C41 C42 C44 110.46(19) . . ?
C41 C42 C45 112.3(2) . . ?
C43 C42 C44 110.1(2) . . ?
C45 C42 C43 108.79(19) . . ?
C45 C42 C44 107.6(2) . . ?
C33 C46 S2 109.79(17) . . ?
C33 C46 C47 130.5(2) . . ?
C47 C46 S2 119.71(18) . . ?
C48 C47 C46 121.6(2) . . ?
C50 C47 C46 120.8(2) . . ?
C50 C47 C48 117.5(2) . . ?
C49 C48 C47 121.0(2) . . ?
C48 C49 C52 121.7(3) . . ?
C51 C50 C47 120.9(2) . . ?
C50 C51 C52 121.8(3) . . ?
C49 C52 C53A 121.5(3) . . ?
C49 C52 C53B 117.5(4) . . ?
C51 C52 C53A 120.9(3) . . ?
C51 C52 C53B 118.8(4) . . ?
C51 C52 C49 117.1(3) . . ?
C58 C60 C57 109.4(2) . . ?
C58 C60 C59 108.4(2) . . ?
C59 C60 C57 108.5(2) . . ?
C61 C60 C57 109.9(2) . . ?
C61 C60 C58 109.1(2) . . ?
C61 C60 C59 111.7(2) . . ?
C62 C61 C60 120.8(2) . . ?
C64 C61 C60 122.8(2) . . ?
C64 C61 C62 116.5(2) . . ?
C63 C62 C61 122.1(2) . . ?
C62 C63 C66 121.1(2) . . ?
C65 C64 C61 121.9(2) . . ?
C64 C65 C66 121.0(2) . . ?
C63 C66 C67 122.0(2) . . ?
C65 C66 C63 117.4(2) . . ?
C65 C66 C67 120.6(2) . . ?
C66 C67 S3 120.28(17) . . ?
C68 C67 S3 109.76(17) . . ?
C68 C67 C66 129.9(2) . . ?
C67 C68 C69 127.3(2) . . ?
C67 C68 C73 112.90(19) . . ?
C69 C68 C73 119.9(2) . . ?
C70 C69 C68 119.8(2) . . ?
C69 C70 C71 120.7(2) . . ?
C72 C71 C70 122.2(2) . . ?
C71 C72 C73 118.7(2) . . ?
C71 C72 C85 120.7(2) . . ?
C73 C72 C85 120.58(19) . . ?
C72 C73 C68 118.5(2) . . ?
C74 C73 C68 112.51(19) . . ?
C74 C73 C72 129.0(2) . . ?
C73 C74 S3 109.94(17) . . ?
C73 C74 C75 132.9(2) . . ?
C75 C74 S3 116.95(16) . . ?
C76 C75 C74 121.0(2) . . ?
C76 C75 C78 117.3(2) . . ?
C78 C75 C74 121.4(2) . . ?
C77 C76 C75 121.3(2) . . ?
C76 C77 C80 121.7(2) . . ?
C79 C78 C75 121.2(2) . . ?
C78 C79 C80 122.0(2) . . ?
C77 C80 C79 116.5(2) . . ?
C77 C80 C81 121.8(2) . . ?
C79 C80 C81 121.4(2) . . ?
C80 C81 C82 107.2(2) . . ?
C80 C81 C83 112.2(2) . . ?
C80 C81 C84 111.9(2) . . ?
C83 C81 C82 108.5(2) . . ?
C83 C81 C84 108.0(2) . . ?
C84 C81 C82 109.1(2) . . ?
C86 C85 C72 120.0(2) . . ?
C86 C85 C90 118.4(2) . . ?
C90 C85 C72 121.6(2) . . ?
C85 C86 C87 122.0(2) . . ?
C88 C87 C86 121.5(2) . . ?
C87 C88 C89 119.1(2) . . ?
C88 C89 C90 119.7(2) . . ?
C92 C89 C88 127.1(2) . . ?
C92 C89 C90 113.2(2) . . ?
C85 C90 C89 118.9(2) . . ?
C91 C90 C85 129.0(2) . . ?
C91 C90 C89 112.0(2) . . ?
C90 C91 S4 110.02(16) . . ?
C90 C91 C93 132.3(2) . . ?
C93 C91 S4 117.66(16) . . ?
C89 C92 S4 110.07(17) . . ?
C89 C92 C103 129.0(2) . . ?
C103 C92 S4 120.58(17) . . ?
C94 C93 C91 120.3(2) . . ?
C94 C93 C96 117.8(2) . . ?
C96 C93 C91 121.84(19) . . ?
C95 C94 C93 121.4(2) . . ?
C94 C95 C98 121.0(2) . . ?
C97 C96 C93 120.5(2) . . ?
C96 C97 C98 122.1(2) . . ?
C95 C98 C99 122.6(2) . . ?
C97 C98 C95 117.2(2) . . ?
C97 C98 C99 120.1(2) . . ?
C98 C99 C100 108.91(19) . . ?
C98 C99 C101 110.3(2) . . ?
C101 C99 C100 109.6(2) . . ?
C102 C99 C98 112.0(2) . . ?
C102 C99 C100 108.7(2) . . ?
C102 C99 C101 107.3(2) . . ?
C104 C103 C92 122.5(2) . . ?
C106 C103 C92 119.6(2) . . ?
C106 C103 C104 117.7(2) . . ?
C105 C104 C103 120.6(2) . . ?
C104 C105 C108 121.8(2) . . ?
C107 C106 C103 121.2(2) . . ?
C106 C107 C108 121.4(2) . . ?
C105 C108 C107 117.3(2) . . ?
C105 C108 C109 123.3(2) . . ?
C107 C108 C109 119.4(2) . . ?
C108 C109 C110 108.2(2) . . ?
C108 C109 C112 110.0(2) . . ?
C110 C109 C112 110.1(2) . . ?
C111 C109 C108 112.2(2) . . ?
C111 C109 C110 108.1(2) . . ?
C111 C109 C112 108.2(2) . . ?
Cl3 C114 Cl4 112.9(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 1.275
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol, Dichloromethane'
