# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_origi116
_database_code_depnum_ccdc_archive 'CCDC 2296411'
loop_
_audit_author_name
_audit_author_address
'Benny Bogoslavsky'
;The Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34'
_chemical_formula_sum            'C42 H34'
_chemical_formula_weight         538.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H34
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'

_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                   13.7697(4)
_cell_length_b                   15.4363(5)
_cell_length_c                   14.6704(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.138(3)
_cell_angle_gamma                90
_cell_volume                     3100.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.7220
_cell_measurement_theta_min      2.0030
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -13 -16 0.0337
17 -5 6 0.1030
-13 14 10 0.0651
2 17 -13 0.0733
17 9 -6 0.0745
-18 6 -5 0.1160
-2 22 -1 0.0629
-7 -20 -2 0.0717
12 16 4 0.0669
-8 19 7 0.0587
5 16 12 0.0694
-9 2 19 0.0719
-16 5 12 0.0716
-14 -8 14 0.0705
-5 -11 17 0.0932

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
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
2.2381 -13.1992 -16.4278 -0.0784 -0.9969 0.0090
17.3220 -5.1886 5.9155 0.0032 0.0454 -0.9990
-12.7703 13.9697 9.5592 0.0615 0.7785 0.6247
2.1037 17.2720 -12.5529 -0.9435 0.0743 0.3229
17.3923 8.8815 -5.6017 -0.7703 0.0603 -0.6348
-17.5043 5.6950 -5.0910 0.0071 -0.0001 1.0000
-2.1159 21.6178 -0.6856 -0.6714 0.6372 0.3784
-7.2319 -19.9677 -2.0810 0.7184 -0.6815 0.1394
12.2593 16.0386 3.5773 -0.6460 0.6127 -0.4553
-8.1598 18.6531 7.0658 -0.2455 0.8293 0.5020
5.0562 16.1601 12.1146 -0.2751 0.9280 -0.2513
-9.2369 1.9993 19.0321 0.6424 0.7521 0.1471
-16.4204 4.6294 11.9263 0.4958 0.5802 0.6462
-14.2462 -7.6209 13.5897 0.8934 0.2645 0.3631
-5.0329 -11.3466 17.2872 0.9414 0.2790 -0.1894

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.302
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00   0.00   0.50   60.00    --    6.81 -19.00  60.00  128
  2  ω     22.00  69.00   0.50   60.00    --    6.81  37.00  30.00   94
  3  ω    -14.00  21.00   0.50   60.00    --   -7.90 -99.00  60.00   70
  4  ω    -27.00  57.00   0.50   60.00    --   -7.90  77.00-120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189444000
_diffrn_orient_matrix_UB_12      -0.0320255000
_diffrn_orient_matrix_UB_13      0.0279222000
_diffrn_orient_matrix_UB_21      -0.0005337000
_diffrn_orient_matrix_UB_22      0.0305688000
_diffrn_orient_matrix_UB_23      0.0360488000
_diffrn_orient_matrix_UB_31      -0.0482122000
_diffrn_orient_matrix_UB_32      0.0122462000
_diffrn_orient_matrix_UB_33      -0.0169541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6176
_reflns_number_total             9200
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.056
_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)+(0.1009P)²+0.3143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1840
_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. Others
 Fixed Sof: C40A(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40B(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5) C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C41B(0.5)
 H41D(0.5) H41E(0.5) H41F(0.5) C42A(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40A(H40A,H40B,
 H40C), C40B(H40D,H40E,H40F), C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F),
 C42A(H42A,H42B,H42C), C42B(H42D,H42E,H42F)
;
_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
C1 C 0.76486(9) 0.44464(8) 0.36552(8) 0.0288(3) Uani 1 1 d . . . . .
C2 C 0.67042(9) 0.43433(8) 0.39360(8) 0.0292(3) Uani 1 1 d . . . . .
C3 C 0.58713(10) 0.47550(9) 0.34527(9) 0.0343(3) Uani 1 1 d . . . . .
H3 H 0.594964 0.509775 0.292776 0.041 Uiso 1 1 calc R U . . .
C4 C 0.49771(10) 0.46618(10) 0.37342(9) 0.0362(3) Uani 1 1 d . . . . .
H4 H 0.444963 0.499852 0.345422 0.043 Uiso 1 1 calc R U . . .
C5 C 0.48070(10) 0.40658(9) 0.44460(9) 0.0334(3) Uani 1 1 d . . . . .
C6 C 0.38383(10) 0.39282(10) 0.46746(11) 0.0406(3) Uani 1 1 d . . . . .
H6 H 0.331753 0.426375 0.438051 0.049 Uiso 1 1 calc R U . . .
C7 C 0.36492(11) 0.33305(11) 0.53004(11) 0.0461(4) Uani 1 1 d . . . . .
H7 H 0.300992 0.328611 0.548368 0.055 Uiso 1 1 calc R U . . .
C8 C 0.43965(11) 0.27654(11) 0.56894(10) 0.0427(4) Uani 1 1 d . . . . .
C9 C 0.41726(13) 0.20500(14) 0.62293(13) 0.0587(5) Uani 1 1 d . . . . .
H9 H 0.352843 0.198668 0.639594 0.070 Uiso 1 1 calc R U . . .
C10 C 0.48624(14) 0.14496(14) 0.65152(14) 0.0668(6) Uani 1 1 d . . . . .
H10 H 0.469754 0.097504 0.688126 0.080 Uiso 1 1 calc R U . . .
C11 C 0.58145(13) 0.15288(12) 0.62718(12) 0.0518(4) Uani 1 1 d . . . . .
H11 H 0.628854 0.109725 0.645143 0.062 Uiso 1 1 calc R U . . .
C12 C 0.60593(11) 0.22310(10) 0.57737(10) 0.0386(3) Uani 1 1 d . . . . .
H12 H 0.670916 0.228056 0.561786 0.046 Uiso 1 1 calc R U . . .
C13 C 0.53764(10) 0.28838(9) 0.54842(9) 0.0329(3) Uani 1 1 d . . . . .
C14 C 0.55920(9) 0.36126(9) 0.49180(9) 0.0302(3) Uani 1 1 d . . . . .
C15 C 0.65745(9) 0.38632(8) 0.47472(8) 0.0282(3) Uani 1 1 d . . . . .
C16 C 0.74176(9) 0.37543(8) 0.53845(8) 0.0281(3) Uani 1 1 d . . . . .
C17 C 0.83603(9) 0.38342(8) 0.50956(8) 0.0278(3) Uani 1 1 d . . . . .
C18 C 0.92222(10) 0.37443(9) 0.57351(9) 0.0334(3) Uani 1 1 d . . . . .
H18 H 0.916019 0.359934 0.635561 0.040 Uiso 1 1 calc R U . . .
C19 C 1.01148(10) 0.38634(9) 0.54630(10) 0.0359(3) Uani 1 1 d . . . . .
H19 H 1.066852 0.387241 0.590873 0.043 Uiso 1 1 calc R U . . .
C20 C 1.02479(10) 0.39767(9) 0.45180(10) 0.0338(3) Uani 1 1 d . . . . .
C21 C 1.12015(10) 0.40704(10) 0.42413(11) 0.0401(3) Uani 1 1 d . . . . .
H21 H 1.174663 0.410662 0.469482 0.048 Uiso 1 1 calc R U . . .
C22 C 1.13469(11) 0.41089(11) 0.33443(12) 0.0445(4) Uani 1 1 d . . . . .
H22 H 1.198135 0.422624 0.317666 0.053 Uiso 1 1 calc R U . . .
C23 C 1.05592(11) 0.39753(10) 0.26517(11) 0.0419(3) Uani 1 1 d . . . . .
C24 C 1.07289(13) 0.38703(13) 0.17228(13) 0.0559(5) Uani 1 1 d . . . . .
H24 H 1.136641 0.396179 0.154999 0.067 Uiso 1 1 calc R U . . .
C25 C 0.99899(15) 0.36395(15) 0.10711(13) 0.0619(5) Uani 1 1 d . . . . .
H25 H 1.011238 0.357958 0.044918 0.074 Uiso 1 1 calc R U . . .
C26 C 0.90507(13) 0.34917(12) 0.13239(11) 0.0514(4) Uani 1 1 d . . . . .
H26 H 0.854561 0.329978 0.087778 0.062 Uiso 1 1 calc R U . . .
C27 C 0.88569(11) 0.36217(10) 0.22076(10) 0.0396(3) Uani 1 1 d . . . . .
H27 H 0.821263 0.352960 0.236304 0.047 Uiso 1 1 calc R U . . .
C28 C 0.95955(10) 0.38912(9) 0.28994(9) 0.0342(3) Uani 1 1 d . . . . .
C29 C 0.94309(9) 0.39924(8) 0.38514(9) 0.0302(3) Uani 1 1 d . . . . .
C30 C 0.84710(9) 0.40599(8) 0.41676(9) 0.0278(3) Uani 1 1 d . . . . .
C31 C 0.77750(10) 0.50307(9) 0.29176(9) 0.0330(3) Uani 1 1 d . . . . .
C32 C 0.78755(11) 0.55575(10) 0.23401(10) 0.0411(3) Uani 1 1 d . . . . .
C33 C 0.80229(15) 0.62152(12) 0.16377(12) 0.0557(4) Uani 1 1 d . . . . .
C34 C 0.90953(17) 0.65077(18) 0.17403(18) 0.0839(7) Uani 1 1 d . . . A 2
H34A H 0.926600 0.674452 0.235642 0.126 Uiso 1 1 calc R U . A 2
H34B H 0.918748 0.695443 0.128279 0.126 Uiso 1 1 calc R U . A 2
H34C H 0.951647 0.601078 0.164720 0.126 Uiso 1 1 calc R U . A 2
C35 C 0.7773(3) 0.5818(2) 0.06920(14) 0.1074(10) Uani 1 1 d . . . B 2
H35A H 0.817245 0.529895 0.063469 0.161 Uiso 1 1 calc R U . B 2
H35B H 0.790588 0.623915 0.022141 0.161 Uiso 1 1 calc R U . B 2
H35C H 0.708013 0.565889 0.061114 0.161 Uiso 1 1 calc R U . B 2
C36 C 0.7383(2) 0.69989(16) 0.1778(2) 0.0919(8) Uani 1 1 d . . . C 1
H36A H 0.669597 0.682224 0.171647 0.138 Uiso 1 1 calc R U . C 1
H36B H 0.748181 0.743957 0.131552 0.138 Uiso 1 1 calc R U . C 1
H36C H 0.756110 0.723921 0.239121 0.138 Uiso 1 1 calc R U . C 1
C37 C 0.73165(9) 0.36794(9) 0.63441(9) 0.0305(3) Uani 1 1 d . . . . .
C38 C 0.72127(10) 0.36785(9) 0.71439(9) 0.0336(3) Uani 1 1 d . . . . .
C39 C 0.70390(12) 0.36464(10) 0.81202(9) 0.0408(3) Uani 1 1 d . . . . .
C40A C 0.7199(5) 0.4569(4) 0.8544(4) 0.0659(15) Uani 0.5 1 d . . P D 2
H40A H 0.700153 0.457141 0.916649 0.099 Uiso 0.5 1 calc R U P D 2
H40B H 0.680452 0.498993 0.816578 0.099 Uiso 0.5 1 calc R U P D 2
H40C H 0.789071 0.472551 0.856645 0.099 Uiso 0.5 1 calc R U P D 2
C40B C 0.6682(4) 0.4468(3) 0.8427(4) 0.0537(12) Uani 0.5 1 d . . P D 1
H40D H 0.657919 0.442629 0.907660 0.081 Uiso 0.5 1 calc R U P D 1
H40E H 0.606228 0.461088 0.806580 0.081 Uiso 0.5 1 calc R U P D 1
H40F H 0.716197 0.492271 0.834684 0.081 Uiso 0.5 1 calc R U P D 1
C41A C 0.5929(3) 0.3428(4) 0.8178(3) 0.0648(12) Uani 0.5 1 d . . P D 2
H41A H 0.578725 0.284512 0.793537 0.097 Uiso 0.5 1 calc R U P D 2
H41B H 0.551994 0.385053 0.781579 0.097 Uiso 0.5 1 calc R U P D 2
H41C H 0.578981 0.345376 0.881871 0.097 Uiso 0.5 1 calc R U P D 2
C41B C 0.6329(5) 0.2897(3) 0.8227(3) 0.0800(16) Uani 0.5 1 d . . P D 1
H41D H 0.663270 0.235070 0.806951 0.120 Uiso 0.5 1 calc R U P D 1
H41E H 0.572868 0.298960 0.781657 0.120 Uiso 0.5 1 calc R U P D 1
H41F H 0.617332 0.287300 0.886256 0.120 Uiso 0.5 1 calc R U P D 1
C42A C 0.7682(5) 0.3033(5) 0.8624(4) 0.0652(17) Uani 0.5 1 d . . P D 2
H42A H 0.836138 0.317679 0.854705 0.098 Uiso 0.5 1 calc R U P D 2
H42B H 0.753407 0.244762 0.839165 0.098 Uiso 0.5 1 calc R U P D 2
H42C H 0.758581 0.305965 0.927602 0.098 Uiso 0.5 1 calc R U P D 2
C42B C 0.8076(6) 0.3426(6) 0.8684(5) 0.101(3) Uani 0.5 1 d . . P D 1
H42D H 0.799650 0.337932 0.933796 0.152 Uiso 0.5 1 calc R U P D 1
H42E H 0.854239 0.388864 0.859072 0.152 Uiso 0.5 1 calc R U P D 1
H42F H 0.832046 0.287540 0.846636 0.152 Uiso 0.5 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.4145(18) . ?
C1 C30 1.4218(18) . ?
C1 C31 1.4334(18) . ?
C2 C3 1.4311(18) . ?
C2 C15 1.4292(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.430(2) . ?
C5 C6 1.4257(19) . ?
C5 C14 1.4061(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.346(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(2) . ?
C8 C9 1.412(2) . ?
C8 C13 1.425(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(2) . ?
C13 C14 1.4478(19) . ?
C14 C15 1.4544(18) . ?
C15 C16 1.4206(17) . ?
C16 C17 1.4133(18) . ?
C16 C37 1.4341(17) . ?
C17 C18 1.4387(17) . ?
C17 C30 1.4292(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3449(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.428(2) . ?
C20 C21 1.4227(19) . ?
C20 C29 1.4097(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.353(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(2) . ?
C23 C24 1.416(2) . ?
C23 C28 1.419(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(2) . ?
C28 C29 1.4471(19) . ?
C29 C30 1.4505(18) . ?
C31 C32 1.193(2) . ?
C32 C33 1.476(2) . ?
C33 C34 1.536(3) . ?
C33 C35 1.522(3) . ?
C33 C36 1.523(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.1971(18) . ?
C38 C39 1.4779(19) . ?
C39 C40A 1.560(6) . ?
C39 C40B 1.450(5) . ?
C39 C41A 1.576(4) . ?
C39 C41B 1.532(5) . ?
C39 C42A 1.444(7) . ?
C39 C42B 1.608(7) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C30 120.26(11) . . ?
C2 C1 C31 118.70(11) . . ?
C30 C1 C31 120.60(11) . . ?
C1 C2 C3 121.25(12) . . ?
C1 C2 C15 120.10(11) . . ?
C15 C2 C3 118.54(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.73(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.25(12) . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.88(12) . . ?
C14 C5 C4 120.17(12) . . ?
C14 C5 C6 119.95(13) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.10(14) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.65(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C13 119.84(14) . . ?
C9 C8 C7 120.87(14) . . ?
C9 C8 C13 119.16(15) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.23(16) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.23(16) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.72(16) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.09(14) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C14 118.53(13) . . ?
C12 C13 C8 117.38(13) . . ?
C12 C13 C14 123.79(12) . . ?
C5 C14 C13 118.37(12) . . ?
C5 C14 C15 117.58(12) . . ?
C13 C14 C15 123.85(12) . . ?
C2 C15 C14 118.87(11) . . ?
C16 C15 C2 116.31(11) . . ?
C16 C15 C14 124.40(11) . . ?
C15 C16 C37 119.82(11) . . ?
C17 C16 C15 120.30(11) . . ?
C17 C16 C37 119.35(11) . . ?
C16 C17 C18 121.07(11) . . ?
C16 C17 C30 120.12(11) . . ?
C30 C17 C18 118.70(11) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.63(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.40(12) . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 120.50(12) . . ?
C29 C20 C19 119.98(12) . . ?
C29 C20 C21 119.52(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.26(14) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.56(13) . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.88(14) . . ?
C24 C23 C28 119.41(14) . . ?
C28 C23 C22 119.59(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.05(15) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.76(16) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(15) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.57(14) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 117.50(13) . . ?
C23 C28 C29 118.99(13) . . ?
C27 C28 C29 123.18(12) . . ?
C20 C29 C28 118.16(12) . . ?
C20 C29 C30 117.79(12) . . ?
C28 C29 C30 123.95(12) . . ?
C1 C30 C17 116.48(11) . . ?
C1 C30 C29 124.24(11) . . ?
C17 C30 C29 118.73(11) . . ?
C32 C31 C1 176.02(15) . . ?
C31 C32 C33 178.60(18) . . ?
C32 C33 C34 109.66(16) . . ?
C32 C33 C35 108.93(17) . . ?
C32 C33 C36 109.12(16) . . ?
C35 C33 C34 109.2(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C38 C37 C16 175.27(14) . . ?
C37 C38 C39 176.93(15) . . ?
C38 C39 C40A 109.0(3) . . ?
C38 C39 C41A 108.52(18) . . ?
C38 C39 C41B 107.17(19) . . ?
C38 C39 C42B 106.2(3) . . ?
C40A C39 C41A 105.6(3) . . ?
C40B C39 C38 111.5(2) . . ?
C40B C39 C41B 112.8(3) . . ?
C40B C39 C42B 109.7(4) . . ?
C41B C39 C42B 109.2(4) . . ?
C42A C39 C38 111.4(3) . . ?
C42A C39 C40A 110.0(4) . . ?
C42A C39 C41A 112.2(3) . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39 C41A H41A 109.5 . . ?
C39 C41A H41B 109.5 . . ?
C39 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39 C41B H41D 109.5 . . ?
C39 C41B H41E 109.5 . . ?
C39 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39 C42B H42D 109.5 . . ?
C39 C42B H42E 109.5 . . ?
C39 C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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
C1 C2 C3 C4 -179.07(13) . . . . ?
C1 C2 C15 C14 -167.30(11) . . . . ?
C1 C2 C15 C16 19.87(18) . . . . ?
C2 C1 C30 C17 -20.41(17) . . . . ?
C2 C1 C30 C29 168.24(12) . . . . ?
C2 C3 C4 C5 -8.1(2) . . . . ?
C2 C15 C16 C17 -21.71(18) . . . . ?
C2 C15 C16 C37 149.88(12) . . . . ?
C3 C2 C15 C14 16.35(18) . . . . ?
C3 C2 C15 C16 -156.49(12) . . . . ?
C3 C4 C5 C6 -174.67(13) . . . . ?
C3 C4 C5 C14 5.0(2) . . . . ?
C4 C5 C6 C7 175.68(14) . . . . ?
C4 C5 C14 C13 -166.55(12) . . . . ?
C4 C5 C14 C15 8.57(19) . . . . ?
C5 C6 C7 C8 -5.8(2) . . . . ?
C5 C14 C15 C2 -19.07(18) . . . . ?
C5 C14 C15 C16 153.14(13) . . . . ?
C6 C5 C14 C13 13.16(19) . . . . ?
C6 C5 C14 C15 -171.72(12) . . . . ?
C6 C7 C8 C9 -169.67(16) . . . . ?
C6 C7 C8 C13 6.1(2) . . . . ?
C7 C8 C9 C10 172.27(19) . . . . ?
C7 C8 C13 C12 -170.66(14) . . . . ?
C7 C8 C13 C14 3.3(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C8 C13 C14 C5 -12.64(19) . . . . ?
C8 C13 C14 C15 172.57(13) . . . . ?
C9 C8 C13 C12 5.1(2) . . . . ?
C9 C8 C13 C14 179.05(14) . . . . ?
C9 C10 C11 C12 2.5(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C8 -3.2(2) . . . . ?
C11 C12 C13 C14 -176.74(14) . . . . ?
C12 C13 C14 C5 160.86(13) . . . . ?
C12 C13 C14 C15 -13.9(2) . . . . ?
C13 C8 C9 C10 -3.5(3) . . . . ?
C13 C14 C15 C2 155.76(12) . . . . ?
C13 C14 C15 C16 -32.0(2) . . . . ?
C14 C5 C6 C7 -4.0(2) . . . . ?
C14 C15 C16 C17 165.90(12) . . . . ?
C14 C15 C16 C37 -22.51(19) . . . . ?
C15 C2 C3 C4 -2.8(2) . . . . ?
C15 C16 C17 C18 178.67(12) . . . . ?
C15 C16 C17 C30 2.55(18) . . . . ?
C16 C17 C18 C19 -176.71(13) . . . . ?
C16 C17 C30 C1 18.59(17) . . . . ?
C16 C17 C30 C29 -169.56(11) . . . . ?
C17 C18 C19 C20 -7.8(2) . . . . ?
C18 C17 C30 C1 -157.62(12) . . . . ?
C18 C17 C30 C29 14.23(17) . . . . ?
C18 C19 C20 C21 -177.71(14) . . . . ?
C18 C19 C20 C29 2.0(2) . . . . ?
C19 C20 C21 C22 174.66(15) . . . . ?
C19 C20 C29 C28 -164.88(12) . . . . ?
C19 C20 C29 C30 11.69(19) . . . . ?
C20 C21 C22 C23 -5.9(2) . . . . ?
C20 C29 C30 C1 151.56(13) . . . . ?
C20 C29 C30 C17 -19.61(17) . . . . ?
C21 C20 C29 C28 14.83(19) . . . . ?
C21 C20 C29 C30 -168.59(12) . . . . ?
C21 C22 C23 C24 -169.37(16) . . . . ?
C21 C22 C23 C28 6.6(2) . . . . ?
C22 C23 C24 C25 172.12(19) . . . . ?
C22 C23 C28 C27 -170.15(14) . . . . ?
C22 C23 C28 C29 3.4(2) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C23 C28 C29 C20 -13.97(19) . . . . ?
C23 C28 C29 C30 169.68(13) . . . . ?
C24 C23 C28 C27 5.9(2) . . . . ?
C24 C23 C28 C29 179.49(15) . . . . ?
C24 C25 C26 C27 3.5(3) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C26 C27 C28 C23 -3.4(2) . . . . ?
C26 C27 C28 C29 -176.70(15) . . . . ?
C27 C28 C29 C20 159.22(14) . . . . ?
C27 C28 C29 C30 -17.1(2) . . . . ?
C28 C23 C24 C25 -3.9(3) . . . . ?
C28 C29 C30 C1 -32.08(19) . . . . ?
C28 C29 C30 C17 156.74(12) . . . . ?
C29 C20 C21 C22 -5.1(2) . . . . ?
C30 C1 C2 C3 177.45(12) . . . . ?
C30 C1 C2 C15 1.20(19) . . . . ?
C30 C17 C18 C19 -0.5(2) . . . . ?
C31 C1 C2 C3 5.03(19) . . . . ?
C31 C1 C2 C15 -171.22(12) . . . . ?
C31 C1 C30 C17 151.86(12) . . . . ?
C31 C1 C30 C29 -19.49(19) . . . . ?
C37 C16 C17 C18 7.04(19) . . . . ?
C37 C16 C17 C30 -169.08(12) . . . . ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.790
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_origi114
_database_code_depnum_ccdc_archive 'CCDC 2296412'
loop_
_audit_author_name
_audit_author_address
'Benny Bogoslavsky'
;The Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H40 O2, C0.667 Cl2'
_chemical_formula_sum            'C46.67 H40 Cl2 O2'
_chemical_formula_weight         703.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H44 O2 Cl2'
_chemical_oxdiff_usercomment     Hep_C4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.2461(3)
_cell_length_b                   11.4386(4)
_cell_length_c                   15.5025(5)
_cell_angle_alpha                92.762(3)
_cell_angle_beta                 99.839(3)
_cell_angle_gamma                103.088(3)
_cell_volume                     1906.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.0330
_cell_measurement_theta_min      2.2950
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0244
0 0 -1 0.0056
2 1 -1 0.0550
-1 2 0 0.1037
1 -2 0 0.0510
-2 -1 1 0.0498
-16 4 6 0.0543
15 0 0 0.0379
-3 5 20 0.0473

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
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
0.0012 -0.0031 0.9998 0.0010 -0.0463 0.0052
-0.0012 0.0031 -0.9998 -0.0010 0.0463 -0.0052
1.9989 1.0034 -0.9970 0.0908 0.0039 -0.1288
-1.0018 1.9984 0.0125 0.1135 0.0100 0.0607
1.0018 -1.9984 -0.0125 -0.1135 -0.0100 -0.0607
-1.9989 -1.0034 0.9970 -0.0908 -0.0039 0.1288
-15.7566 3.7408 6.0813 0.0253 0.0025 0.9997
15.1831 0.0459 -0.1730 0.2153 -0.2812 -0.9352
-3.3119 5.3233 20.2417 0.3175 -0.8969 0.3077

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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     14.00  40.00   0.50  195.00    --    8.37 -99.00-120.00   52
  2  ω    -17.00  25.00   0.50  195.00    --    8.37 -99.00-180.00   84
  3  ω    -10.00  16.00   0.50  195.00    --    8.37 -99.00  60.00   52
  4  ω    -47.00  36.00   0.50  195.00    --   -9.62   0.00 -60.00  166
  5  ω    -82.00  -2.00   0.50  195.00    --   -9.62 -57.00  90.00  160
  6  ω    -81.00   4.00   0.50  195.00    --   -9.62 -57.00 -30.00  170
  7  ω    -82.00   9.00   0.50  195.00    --   -9.62 -77.00-120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0140027000
_diffrn_orient_matrix_UB_12      0.0637838000
_diffrn_orient_matrix_UB_13      0.0012027000
_diffrn_orient_matrix_UB_21      -0.0190353000
_diffrn_orient_matrix_UB_22      -0.0042276000
_diffrn_orient_matrix_UB_23      -0.0463141000
_diffrn_orient_matrix_UB_31      -0.0615320000
_diffrn_orient_matrix_UB_32      -0.0005064000
_diffrn_orient_matrix_UB_33      0.0052680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6383
_reflns_number_total             8311
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+1.1547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1810
_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
2. Others
 Fixed Sof: Cl1S(0.5) Cl2S(0.2) Cl3S(0.6) Cl4S(0.25) Cl5S(0.35) Cl6S(0.1)
 C1S(0.66667)
3.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
O1 O 0.29243(15) 0.11354(13) 0.59232(10) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.31276(14) -0.03048(13) 0.33888(10) 0.0301(4) Uani 1 1 d . . . . .
C1 C 0.35131(18) 0.21371(17) 0.33583(13) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.42527(18) 0.27815(17) 0.41396(13) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.55324(18) 0.33928(17) 0.41894(14) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.591856 0.332745 0.369574 0.027 Uiso 1 1 calc R U . . .
C4 C 0.61914(18) 0.40608(18) 0.49346(14) 0.0246(4) Uani 1 1 d . . . . .
H4 H 0.698805 0.456205 0.492788 0.029 Uiso 1 1 calc R U . . .
C5 C 0.57089(18) 0.40252(17) 0.57326(14) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.6407(2) 0.46996(19) 0.65293(15) 0.0295(5) Uani 1 1 d . . . . .
H6 H 0.719010 0.522799 0.652419 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5973(2) 0.4599(2) 0.72922(15) 0.0333(5) Uani 1 1 d . . . . .
H7 H 0.639184 0.513755 0.779361 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4893(2) 0.3694(2) 0.73491(14) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.4557(2) 0.3418(2) 0.81724(16) 0.0387(6) Uani 1 1 d . . . . .
H9 H 0.497153 0.392726 0.868907 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3643(3) 0.2429(3) 0.82240(16) 0.0417(6) Uani 1 1 d . . . . .
H10 H 0.340119 0.227534 0.877341 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3052(2) 0.1632(2) 0.74758(16) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.245320 0.091750 0.752718 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3345(2) 0.1893(2) 0.66680(14) 0.0286(5) Uani 1 1 d . . . . .
C13 C 0.42031(19) 0.29865(18) 0.65722(14) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.45258(18) 0.32977(17) 0.57373(13) 0.0218(4) Uani 1 1 d . . . . .
C15 C 0.37063(18) 0.28854(16) 0.48953(13) 0.0202(4) Uani 1 1 d . . . . .
C16 C 0.24032(18) 0.27370(17) 0.47615(13) 0.0207(4) Uani 1 1 d . . . . .
C17 C 0.16664(18) 0.22335(17) 0.39374(13) 0.0212(4) Uani 1 1 d . . . . .
C18 C 0.03868(18) 0.22732(18) 0.37019(14) 0.0249(4) Uani 1 1 d . . . . .
H18 H 0.000546 0.263090 0.411175 0.030 Uiso 1 1 calc R U . . .
C19 C -0.02798(19) 0.1805(2) 0.29013(14) 0.0275(5) Uani 1 1 d . . . . .
H19 H -0.107250 0.196538 0.271549 0.033 Uiso 1 1 calc R U . . .
C20 C 0.01825(19) 0.1074(2) 0.23281(14) 0.0268(5) Uani 1 1 d . . . . .
C21 C -0.0570(2) 0.0469(2) 0.15310(15) 0.0346(5) Uani 1 1 d . . . . .
H21 H -0.137997 0.059392 0.135393 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0153(2) -0.0284(2) 0.10184(16) 0.0371(6) Uani 1 1 d . . . . .
H22 H -0.063594 -0.060955 0.045872 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1001(2) -0.0596(2) 0.13072(15) 0.0337(5) Uani 1 1 d . . . . .
C24 C 0.1357(2) -0.1503(2) 0.08327(18) 0.0432(6) Uani 1 1 d . . . . .
H24 H 0.090993 -0.180708 0.025922 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2343(3) -0.1945(2) 0.11955(18) 0.0452(6) Uani 1 1 d . . . . .
H25 H 0.260359 -0.252570 0.086101 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2970(2) -0.1549(2) 0.20566(17) 0.0384(6) Uani 1 1 d . . . . .
H26 H 0.361062 -0.190580 0.232138 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2658(2) -0.06420(19) 0.25188(15) 0.0293(5) Uani 1 1 d . . . . .
C28 C 0.1735(2) -0.00548(19) 0.21250(14) 0.0275(5) Uani 1 1 d . . . . .
C29 C 0.13948(19) 0.09196(18) 0.25750(14) 0.0245(4) Uani 1 1 d . . . . .
C30 C 0.22163(18) 0.17228(17) 0.32969(13) 0.0212(4) Uani 1 1 d . . . . .
C31 C 0.40748(18) 0.20130(18) 0.26076(14) 0.0243(4) Uani 1 1 d . . . . .
C32 C 0.45480(19) 0.1987(2) 0.19733(14) 0.0278(5) Uani 1 1 d . . . . .
C33 C 0.5085(2) 0.1918(2) 0.11729(15) 0.0322(5) Uani 1 1 d . . . . .
C34 C 0.6286(3) 0.1480(3) 0.13951(19) 0.0567(8) Uani 1 1 d . . . . .
H34A H 0.688082 0.204869 0.184704 0.085 Uiso 1 1 calc R U . . .
H34B H 0.664465 0.142978 0.086526 0.085 Uiso 1 1 calc R U . . .
H34C H 0.609780 0.068259 0.161487 0.085 Uiso 1 1 calc R U . . .
C35 C 0.5375(3) 0.3175(3) 0.08383(18) 0.0505(7) Uani 1 1 d . . . . .
H35A H 0.460653 0.345004 0.069631 0.076 Uiso 1 1 calc R U . . .
H35B H 0.574000 0.313522 0.031006 0.076 Uiso 1 1 calc R U . . .
H35C H 0.596479 0.374005 0.129501 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4144(3) 0.1031(3) 0.04683(17) 0.0431(6) Uani 1 1 d . . . . .
H36A H 0.397550 0.022763 0.068106 0.065 Uiso 1 1 calc R U . . .
H36B H 0.448651 0.099728 -0.007044 0.065 Uiso 1 1 calc R U . . .
H36C H 0.337015 0.130053 0.034413 0.065 Uiso 1 1 calc R U . . .
C37 C 0.18107(18) 0.31459(18) 0.54253(13) 0.0227(4) Uani 1 1 d . . . . .
C38 C 0.12896(19) 0.34866(19) 0.59663(14) 0.0262(4) Uani 1 1 d . . . . .
C39 C 0.0700(2) 0.3936(2) 0.66546(16) 0.0340(5) Uani 1 1 d . . . . .
C40 C 0.0255(3) 0.2906(3) 0.7210(2) 0.0560(8) Uani 1 1 d . . . . .
H40A H -0.031772 0.223322 0.682683 0.084 Uiso 1 1 calc R U . . .
H40B H -0.017201 0.319170 0.764767 0.084 Uiso 1 1 calc R U . . .
H40C H 0.097253 0.263520 0.750868 0.084 Uiso 1 1 calc R U . . .
C41 C -0.0424(2) 0.4379(3) 0.62141(18) 0.0431(6) Uani 1 1 d . . . . .
H41A H -0.015042 0.502314 0.584630 0.065 Uiso 1 1 calc R U . . .
H41B H -0.081361 0.468839 0.666644 0.065 Uiso 1 1 calc R U . . .
H41C H -0.102615 0.370873 0.584790 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1653(3) 0.4969(3) 0.7224(2) 0.0684(10) Uani 1 1 d . . . . .
H42A H 0.127877 0.527416 0.768675 0.103 Uiso 1 1 calc R U . . .
H42B H 0.191990 0.561841 0.685828 0.103 Uiso 1 1 calc R U . . .
H42C H 0.237360 0.467769 0.749148 0.103 Uiso 1 1 calc R U . . .
C43 C 0.2246(3) -0.0071(2) 0.59502(18) 0.0440(6) Uani 1 1 d . . . . .
H43A H 0.140417 -0.008446 0.606644 0.053 Uiso 1 1 calc R U . . .
H43B H 0.268107 -0.046571 0.641819 0.053 Uiso 1 1 calc R U . . .
C44 C 0.2165(3) -0.0709(2) 0.50572(18) 0.0417(6) Uani 1 1 d . . . . .
H44A H 0.174274 -0.029111 0.459866 0.050 Uiso 1 1 calc R U . . .
H44B H 0.165798 -0.154424 0.502991 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3450(2) -0.0743(2) 0.48674(16) 0.0369(5) Uani 1 1 d . . . . .
H45A H 0.399288 0.008098 0.499384 0.044 Uiso 1 1 calc R U . . .
H45B H 0.381319 -0.126272 0.527657 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3464(2) -0.1197(2) 0.39406(16) 0.0345(5) Uani 1 1 d . . . . .
H46A H 0.430117 -0.129578 0.388821 0.041 Uiso 1 1 calc R U . . .
H46B H 0.285984 -0.198373 0.377120 0.041 Uiso 1 1 calc R U . . .
Cl1S Cl 0.76522(16) 0.51995(17) 0.01167(11) 0.0670(5) Uani 0.5 1 d . . P A 1
Cl2S Cl 0.7828(4) 0.6269(5) -0.0045(3) 0.0732(12) Uani 0.2 1 d . . P A -2
Cl3S Cl 0.82172(13) 0.71328(12) -0.09547(9) 0.0630(4) Uani 0.6 1 d . . P A 1
Cl4S Cl 0.9223(4) 0.6018(4) -0.1409(3) 0.0765(10) Uani 0.25 1 d . . P A 2
Cl5S Cl 0.9207(3) 0.5124(3) -0.11275(19) 0.0710(8) Uani 0.35 1 d . . P A 1
Cl6S Cl 0.9822(10) 0.5392(10) -0.0682(9) 0.080(3) Uani 0.1 1 d . . P A -1
C1S C 0.8792(5) 0.6059(5) -0.0393(4) 0.0706(15) Uani 0.6667 1 d . . P . .


_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
O1 C12 1.356(3) . ?
O1 C43 1.424(3) . ?
O2 C27 1.364(3) . ?
O2 C46 1.437(3) . ?
C1 C2 1.412(3) . ?
C1 C30 1.413(3) . ?
C1 C31 1.432(3) . ?
C2 C3 1.438(3) . ?
C2 C15 1.425(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.354(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.432(3) . ?
C5 C6 1.428(3) . ?
C5 C14 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.355(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(3) . ?
C8 C9 1.422(3) . ?
C8 C13 1.418(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 C13 1.427(3) . ?
C13 C14 1.442(3) . ?
C14 C15 1.452(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.415(3) . ?
C16 C37 1.432(3) . ?
C17 C18 1.435(3) . ?
C17 C30 1.424(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.429(3) . ?
C20 C21 1.420(3) . ?
C20 C29 1.405(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.428(3) . ?
C23 C24 1.412(3) . ?
C23 C28 1.417(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 C28 1.428(3) . ?
C28 C29 1.444(3) . ?
C29 C30 1.454(3) . ?
C31 C32 1.198(3) . ?
C32 C33 1.476(3) . ?
C33 C34 1.535(3) . ?
C33 C35 1.536(4) . ?
C33 C36 1.535(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.200(3) . ?
C38 C39 1.479(3) . ?
C39 C40 1.535(4) . ?
C39 C41 1.532(3) . ?
C39 C42 1.525(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.532(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.508(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl1S C1S 1.756(5) . ?
Cl2S C1S 1.352(7) . ?
Cl3S C1S 1.719(5) . ?
Cl4S C1S 1.727(7) . ?
Cl5S Cl6S 0.878(11) . ?
Cl5S C1S 1.718(7) . ?
Cl6S C1S 1.634(12) . ?

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
C12 O1 C43 120.80(18) . . ?
C27 O2 C46 118.50(17) . . ?
C2 C1 C30 120.04(18) . . ?
C2 C1 C31 119.10(17) . . ?
C30 C1 C31 120.59(18) . . ?
C1 C2 C3 122.19(18) . . ?
C1 C2 C15 119.41(17) . . ?
C15 C2 C3 118.33(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.50(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.17(18) . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.79(19) . . ?
C14 C5 C4 119.29(19) . . ?
C14 C5 C6 118.92(19) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.5(2) . . ?
C13 C8 C7 118.9(2) . . ?
C13 C8 C9 119.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
O1 C12 C11 124.4(2) . . ?
O1 C12 C13 114.54(18) . . ?
C11 C12 C13 121.0(2) . . ?
C8 C13 C12 117.66(19) . . ?
C8 C13 C14 119.00(19) . . ?
C12 C13 C14 122.64(19) . . ?
C5 C14 C13 118.34(18) . . ?
C5 C14 C15 117.68(18) . . ?
C13 C14 C15 123.97(18) . . ?
C2 C15 C14 118.23(17) . . ?
C16 C15 C2 117.66(18) . . ?
C16 C15 C14 123.54(18) . . ?
C15 C16 C37 121.58(18) . . ?
C17 C16 C15 119.62(18) . . ?
C17 C16 C37 118.71(17) . . ?
C16 C17 C18 122.17(18) . . ?
C16 C17 C30 119.58(17) . . ?
C30 C17 C18 118.18(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.45(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.38(19) . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 121.48(19) . . ?
C29 C20 C19 119.10(19) . . ?
C29 C20 C21 119.4(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 C28 120.1(2) . . ?
C28 C23 C22 118.6(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
O2 C27 C26 123.0(2) . . ?
O2 C27 C28 115.56(18) . . ?
C26 C27 C28 121.2(2) . . ?
C23 C28 C27 116.6(2) . . ?
C23 C28 C29 119.2(2) . . ?
C27 C28 C29 123.37(19) . . ?
C20 C29 C28 118.37(19) . . ?
C20 C29 C30 117.72(19) . . ?
C28 C29 C30 123.85(19) . . ?
C1 C30 C17 117.21(18) . . ?
C1 C30 C29 124.50(18) . . ?
C17 C30 C29 117.92(17) . . ?
C32 C31 C1 175.7(2) . . ?
C31 C32 C33 177.6(2) . . ?
C32 C33 C34 109.13(19) . . ?
C32 C33 C35 109.1(2) . . ?
C32 C33 C36 109.08(19) . . ?
C34 C33 C35 109.7(2) . . ?
C36 C33 C34 109.9(2) . . ?
C36 C33 C35 109.9(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C38 C37 C16 178.4(2) . . ?
C37 C38 C39 177.5(2) . . ?
C38 C39 C40 109.4(2) . . ?
C38 C39 C41 109.0(2) . . ?
C38 C39 C42 108.4(2) . . ?
C41 C39 C40 109.0(2) . . ?
C42 C39 C40 110.8(3) . . ?
C42 C39 C41 110.3(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 110.5 . . ?
O1 C43 H43B 110.5 . . ?
O1 C43 C44 106.00(18) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 112.0(2) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 C44 115.1(2) . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
O2 C46 C45 106.21(17) . . ?
O2 C46 H46A 110.5 . . ?
O2 C46 H46B 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
Cl6S Cl5S C1S 69.6(7) . . ?
Cl5S Cl6S C1S 80.2(8) . . ?
Cl2S C1S Cl4S 138.2(5) . . ?
Cl3S C1S Cl1S 110.3(3) . . ?
Cl3S C1S Cl5S 108.6(3) . . ?
Cl5S C1S Cl1S 108.9(3) . . ?
Cl6S C1S Cl1S 116.9(5) . . ?
Cl6S C1S Cl3S 125.0(6) . . ?
Cl6S C1S Cl5S 30.2(4) . . ?

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
O1 C12 C13 C8 -166.06(18) . . . . ?
O1 C12 C13 C14 4.3(3) . . . . ?
O1 C43 C44 C45 62.1(3) . . . . ?
O2 C27 C28 C23 -163.74(19) . . . . ?
O2 C27 C28 C29 6.1(3) . . . . ?
C1 C2 C3 C4 176.07(18) . . . . ?
C1 C2 C15 C14 165.87(17) . . . . ?
C1 C2 C15 C16 -22.5(3) . . . . ?
C2 C1 C30 C17 15.8(3) . . . . ?
C2 C1 C30 C29 -171.42(18) . . . . ?
C2 C3 C4 C5 10.1(3) . . . . ?
C2 C15 C16 C17 14.2(3) . . . . ?
C2 C15 C16 C37 -162.31(18) . . . . ?
C3 C2 C15 C14 -17.2(3) . . . . ?
C3 C2 C15 C16 154.50(17) . . . . ?
C3 C4 C5 C6 178.28(19) . . . . ?
C3 C4 C5 C14 -0.9(3) . . . . ?
C4 C5 C6 C7 -175.78(19) . . . . ?
C4 C5 C14 C13 161.83(17) . . . . ?
C4 C5 C14 C15 -17.1(3) . . . . ?
C5 C6 C7 C8 9.0(3) . . . . ?
C5 C14 C15 C2 26.1(3) . . . . ?
C5 C14 C15 C16 -145.10(19) . . . . ?
C6 C5 C14 C13 -17.4(3) . . . . ?
C6 C5 C14 C15 163.71(17) . . . . ?
C6 C7 C8 C9 167.8(2) . . . . ?
C6 C7 C8 C13 -6.9(3) . . . . ?
C7 C8 C9 C10 -169.5(2) . . . . ?
C7 C8 C13 C12 163.41(19) . . . . ?
C7 C8 C13 C14 -7.3(3) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C8 C13 C14 C5 19.3(3) . . . . ?
C8 C13 C14 C15 -161.84(18) . . . . ?
C9 C8 C13 C12 -11.4(3) . . . . ?
C9 C8 C13 C14 177.95(19) . . . . ?
C9 C10 C11 C12 -4.1(4) . . . . ?
C10 C11 C12 O1 173.3(2) . . . . ?
C10 C11 C12 C13 -2.7(3) . . . . ?
C11 C12 C13 C8 10.3(3) . . . . ?
C11 C12 C13 C14 -179.4(2) . . . . ?
C12 O1 C43 C44 -168.6(2) . . . . ?
C12 C13 C14 C5 -150.9(2) . . . . ?
C12 C13 C14 C15 28.0(3) . . . . ?
C13 C8 C9 C10 5.1(3) . . . . ?
C13 C14 C15 C2 -152.80(18) . . . . ?
C13 C14 C15 C16 36.0(3) . . . . ?
C14 C5 C6 C7 3.4(3) . . . . ?
C14 C15 C16 C17 -174.64(17) . . . . ?
C14 C15 C16 C37 8.9(3) . . . . ?
C15 C2 C3 C4 -0.8(3) . . . . ?
C15 C16 C17 C18 -167.61(18) . . . . ?
C15 C16 C17 C30 9.1(3) . . . . ?
C16 C17 C18 C19 178.58(19) . . . . ?
C16 C17 C30 C1 -24.1(3) . . . . ?
C16 C17 C30 C29 162.63(17) . . . . ?
C17 C18 C19 C20 11.3(3) . . . . ?
C18 C17 C30 C1 152.76(18) . . . . ?
C18 C17 C30 C29 -20.6(3) . . . . ?
C18 C19 C20 C21 172.7(2) . . . . ?
C18 C19 C20 C29 -5.1(3) . . . . ?
C19 C20 C21 C22 -175.7(2) . . . . ?
C19 C20 C29 C28 163.61(19) . . . . ?
C19 C20 C29 C30 -13.8(3) . . . . ?
C20 C21 C22 C23 6.8(4) . . . . ?
C20 C29 C30 C1 -146.3(2) . . . . ?
C20 C29 C30 C17 26.5(3) . . . . ?
C21 C20 C29 C28 -14.2(3) . . . . ?
C21 C20 C29 C30 168.35(19) . . . . ?
C21 C22 C23 C24 171.2(2) . . . . ?
C21 C22 C23 C28 -3.1(4) . . . . ?
C22 C23 C24 C25 -168.0(3) . . . . ?
C22 C23 C28 C27 161.0(2) . . . . ?
C22 C23 C28 C29 -9.2(3) . . . . ?
C23 C24 C25 C26 3.2(4) . . . . ?
C23 C28 C29 C20 17.8(3) . . . . ?
C23 C28 C29 C30 -164.9(2) . . . . ?
C24 C23 C28 C27 -13.3(3) . . . . ?
C24 C23 C28 C29 176.4(2) . . . . ?
C24 C25 C26 C27 -5.0(4) . . . . ?
C25 C26 C27 O2 172.4(2) . . . . ?
C25 C26 C27 C28 -2.7(4) . . . . ?
C26 C27 C28 C23 11.6(3) . . . . ?
C26 C27 C28 C29 -178.5(2) . . . . ?
C27 O2 C46 C45 -157.93(19) . . . . ?
C27 C28 C29 C20 -151.8(2) . . . . ?
C27 C28 C29 C30 25.5(3) . . . . ?
C28 C23 C24 C25 6.2(4) . . . . ?
C28 C29 C30 C1 36.4(3) . . . . ?
C28 C29 C30 C17 -150.79(19) . . . . ?
C29 C20 C21 C22 2.1(3) . . . . ?
C30 C1 C2 C3 -169.46(18) . . . . ?
C30 C1 C2 C15 7.4(3) . . . . ?
C30 C17 C18 C19 1.8(3) . . . . ?
C31 C1 C2 C3 4.6(3) . . . . ?
C31 C1 C2 C15 -178.59(17) . . . . ?
C31 C1 C30 C17 -158.20(18) . . . . ?
C31 C1 C30 C29 14.6(3) . . . . ?
C37 C16 C17 C18 9.0(3) . . . . ?
C37 C16 C17 C30 -174.36(17) . . . . ?
C43 O1 C12 C11 -7.5(3) . . . . ?
C43 O1 C12 C13 168.6(2) . . . . ?
C43 C44 C45 C46 -171.3(2) . . . . ?
C44 C45 C46 O2 67.7(2) . . . . ?
C46 O2 C27 C26 -29.7(3) . . . . ?
C46 O2 C27 C28 145.6(2) . . . . ?
Cl5S Cl6S C1S Cl1S 81.5(10) . . . . ?
Cl5S Cl6S C1S Cl3S -64.6(10) . . . . ?
Cl6S Cl5S C1S Cl1S -111.2(10) . . . . ?
Cl6S Cl5S C1S Cl3S 128.6(10) . . . . ?

_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 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_origi95
_database_code_depnum_ccdc_archive 'CCDC 2296413'
loop_
_audit_author_name
_audit_author_address
'Benny Bogoslavsky'
;The Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 O2, C0.5 O0.25'
_chemical_formula_sum            'C48.50 H44 O2.25'
_chemical_formula_weight         662.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H44 O2'
_chemical_oxdiff_usercomment     ARA_2_32C6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9449(7)
_cell_length_b                   9.9148(4)
_cell_length_c                   22.8990(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.799(4)
_cell_angle_gamma                90
_cell_volume                     3956.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5720
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.2950
_cell_measurement_theta_min      2.2480
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1412
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-20 0 25 0.0246
20 0 -25 0.0151
15 1 20 0.0037
-15 -1 -20 0.0430
0 14 -8 0.0830
0 10 -21 0.0643
-12 -11 15 0.1222
-18 -9 -5 0.1089
-19 5 -11 0.0570
-5 1 -29 0.0341

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.042
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
-20.1822 -0.0788 25.0272 -0.0260 0.9866 -0.1609
20.2013 -0.3161 -24.9895 0.0261 -0.9908 0.1329
15.2103 0.6494 20.3914 -0.9996 -0.0262 -0.0091
-15.2103 -0.6494 -20.3914 0.9996 0.0262 0.0091
0.3582 13.5829 -7.5015 0.1261 0.0038 0.9920
0.0706 10.2867 -21.2337 0.5045 -0.2735 0.8190
-12.4006 -11.0843 15.1106 0.0374 0.4802 -0.8763
-17.9036 -8.8102 -4.6112 0.7083 0.2937 -0.6420
-18.8645 5.3685 -11.3393 0.8524 0.3530 0.3857
-5.3193 0.5755 -28.9998 0.9126 -0.3780 0.1556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28702
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   4.00   0.50  520.00    --   -3.94 -13.00-154.00   72
  2  ω    -72.00 -41.00   0.50  520.00    --   -3.94 -13.00-154.00   62
  3  ω    -13.00  33.00   0.50  520.00    --    2.69 -99.00-150.00   92
  4  ω    -22.00  24.00   0.50  520.00    --   -3.94 -99.00   0.00   92
  5  ω     -6.00  65.00   0.50  520.00    --   -3.94  13.00  17.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0308161000
_diffrn_orient_matrix_UB_12      -0.0042105000
_diffrn_orient_matrix_UB_13      -0.0259010000
_diffrn_orient_matrix_UB_21      -0.0264720000
_diffrn_orient_matrix_UB_22      0.0109775000
_diffrn_orient_matrix_UB_23      0.0181093000
_diffrn_orient_matrix_UB_31      0.0022652000
_diffrn_orient_matrix_UB_32      0.0705547000
_diffrn_orient_matrix_UB_33      -0.0043814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4905
_reflns_number_total             7751
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2474
_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
2. Others
 Fixed Sof: O1E(0.25) C1EA(0.125) C1EB(0.125) C2EA(0.125) C2EB(0.125)
3.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28)
3.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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
O1 O 0.56623(12) 0.3095(2) 0.77747(9) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.75003(10) 0.3787(2) 0.63984(8) 0.0389(5) Uani 1 1 d . . . . .
C1 C 0.61346(14) 0.2540(3) 0.59216(11) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.58826(14) 0.1495(3) 0.62483(11) 0.0325(6) Uani 1 1 d . . . . .
C3 C 0.60310(15) 0.0113(3) 0.61449(12) 0.0368(6) Uani 1 1 d . . . . .
H3 H 0.634456 -0.011038 0.587820 0.044 Uiso 1 1 calc R U . . .
C4 C 0.57332(16) -0.0880(3) 0.64198(13) 0.0402(7) Uani 1 1 d . . . . .
H4 H 0.578386 -0.178883 0.630406 0.048 Uiso 1 1 calc R U . . .
C5 C 0.53422(16) -0.0598(3) 0.68821(13) 0.0392(6) Uani 1 1 d . . . . .
C6 C 0.52694(14) 0.0747(3) 0.70604(12) 0.0354(6) Uani 1 1 d . . . . .
C7 C 0.54216(15) 0.1805(3) 0.66617(11) 0.0339(6) Uani 1 1 d . . . . .
C8 C 0.50408(15) 0.3068(3) 0.65883(11) 0.0348(6) Uani 1 1 d . . . . .
C9 C 0.52618(15) 0.4084(3) 0.62327(11) 0.0339(6) Uani 1 1 d . . . . .
C10 C 0.48056(16) 0.5279(3) 0.60764(12) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.438670 0.544070 0.625427 0.045 Uiso 1 1 calc R U . . .
C11 C 0.49647(16) 0.6173(3) 0.56809(12) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.461228 0.688146 0.553775 0.044 Uiso 1 1 calc R U . . .
C12 C 0.56480(16) 0.6080(3) 0.54723(12) 0.0357(6) Uani 1 1 d . . . . .
C13 C 0.61734(15) 0.5021(3) 0.56721(11) 0.0328(6) Uani 1 1 d . . . . .
C14 C 0.58985(14) 0.3886(3) 0.59693(11) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.50276(18) -0.1671(3) 0.71618(14) 0.0470(7) Uani 1 1 d . . . . .
H15 H 0.505520 -0.256831 0.702283 0.056 Uiso 1 1 calc R U . . .
C16 C 0.46932(18) -0.1438(4) 0.76178(15) 0.0509(8) Uani 1 1 d . . . . .
H16 H 0.443077 -0.214643 0.776406 0.061 Uiso 1 1 calc R U . . .
C17 C 0.47304(16) -0.0128(4) 0.78840(14) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.44983(18) 0.0054(4) 0.84296(15) 0.0530(8) Uani 1 1 d . . . . .
H18 H 0.423549 -0.064793 0.857968 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4652(2) 0.1232(4) 0.87366(15) 0.0543(9) Uani 1 1 d . . . . .
H19 H 0.448448 0.135492 0.909649 0.065 Uiso 1 1 calc R U . . .
C20 C 0.50503(18) 0.2259(4) 0.85326(14) 0.0474(7) Uani 1 1 d . . . . .
H20 H 0.518388 0.305045 0.876814 0.057 Uiso 1 1 calc R U . . .
C21 C 0.52550(16) 0.2140(3) 0.79877(12) 0.0401(7) Uani 1 1 d . . . . .
C22 C 0.50619(15) 0.0964(3) 0.76277(12) 0.0385(6) Uani 1 1 d . . . . .
C23 C 0.58024(17) 0.7048(3) 0.50548(12) 0.0386(6) Uani 1 1 d . . . . .
H23 H 0.544158 0.774568 0.491401 0.046 Uiso 1 1 calc R U . . .
C24 C 0.64544(18) 0.6987(3) 0.48561(13) 0.0418(7) Uani 1 1 d . . . . .
H24 H 0.651155 0.755652 0.453585 0.050 Uiso 1 1 calc R U . . .
C25 C 0.70545(17) 0.6082(3) 0.51210(12) 0.0391(6) Uani 1 1 d . . . . .
C26 C 0.77752(19) 0.6188(3) 0.49857(14) 0.0455(7) Uani 1 1 d . . . . .
H26 H 0.783512 0.675495 0.466564 0.055 Uiso 1 1 calc R U . . .
C27 C 0.83892(18) 0.5487(4) 0.53080(15) 0.0490(8) Uani 1 1 d . . . . .
H27 H 0.887247 0.555623 0.520864 0.059 Uiso 1 1 calc R U . . .
C28 C 0.83077(17) 0.4663(3) 0.57870(14) 0.0459(7) Uani 1 1 d . . . . .
H28 H 0.874419 0.421677 0.602470 0.055 Uiso 1 1 calc R U . . .
C29 C 0.76068(16) 0.4495(3) 0.59162(12) 0.0375(6) Uani 1 1 d . . . . .
C30 C 0.69334(15) 0.5142(3) 0.55605(11) 0.0344(6) Uani 1 1 d . . . . .
C31 C 0.65557(15) 0.2161(3) 0.54854(12) 0.0344(6) Uani 1 1 d . . . . .
C32 C 0.68487(16) 0.1780(3) 0.51001(12) 0.0369(6) Uani 1 1 d . . . . .
C33 C 0.71904(18) 0.1315(3) 0.46101(13) 0.0431(7) Uani 1 1 d . . . . .
C34 C 0.7754(2) 0.0173(4) 0.48469(17) 0.0577(9) Uani 1 1 d . . . . .
H34A H 0.816547 0.051011 0.517624 0.086 Uiso 1 1 calc R U . . .
H34B H 0.797432 -0.016100 0.452179 0.086 Uiso 1 1 calc R U . . .
H34C H 0.748326 -0.056305 0.499432 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6542(2) 0.0746(5) 0.41010(16) 0.0742(13) Uani 1 1 d . . . . .
H35A H 0.676503 0.029499 0.380209 0.111 Uiso 1 1 calc R U . . .
H35B H 0.621017 0.148590 0.390866 0.111 Uiso 1 1 calc R U . . .
H35C H 0.623758 0.009687 0.426912 0.111 Uiso 1 1 calc R U . . .
C36 C 0.7592(4) 0.2483(5) 0.4392(2) 0.0917(17) Uani 1 1 d . . . . .
H36A H 0.801048 0.280410 0.472002 0.138 Uiso 1 1 calc R U . . .
H36B H 0.722496 0.321690 0.425841 0.138 Uiso 1 1 calc R U . . .
H36C H 0.780185 0.218706 0.405506 0.138 Uiso 1 1 calc R U . . .
C37 C 0.43639(17) 0.3270(3) 0.68085(12) 0.0385(7) Uani 1 1 d . . . . .
C38 C 0.37739(18) 0.3434(3) 0.69538(13) 0.0431(7) Uani 1 1 d . . . . .
C39 C 0.3032(2) 0.3624(4) 0.71154(15) 0.0520(8) Uani 1 1 d . . . . .
C40 C 0.2661(2) 0.4906(4) 0.68214(18) 0.0614(10) Uani 1 1 d . . . . .
H40A H 0.299052 0.567918 0.697451 0.092 Uiso 1 1 calc R U . . .
H40B H 0.216012 0.502637 0.691489 0.092 Uiso 1 1 calc R U . . .
H40C H 0.259322 0.484242 0.638476 0.092 Uiso 1 1 calc R U . . .
C41 C 0.3150(3) 0.3711(6) 0.77900(18) 0.0843(15) Uani 1 1 d . . . . .
H41A H 0.338924 0.287710 0.797480 0.126 Uiso 1 1 calc R U . . .
H41B H 0.265267 0.383323 0.789007 0.126 Uiso 1 1 calc R U . . .
H41C H 0.348350 0.447853 0.794260 0.126 Uiso 1 1 calc R U . . .
C42 C 0.2504(3) 0.2418(5) 0.6866(2) 0.0783(12) Uani 1 1 d . . . . .
H42A H 0.243924 0.236155 0.642921 0.117 Uiso 1 1 calc R U . . .
H42B H 0.200181 0.254716 0.695665 0.117 Uiso 1 1 calc R U . . .
H42C H 0.273552 0.158103 0.705324 0.117 Uiso 1 1 calc R U . . .
C43 C 0.6131(2) 0.4038(3) 0.81730(14) 0.0510(8) Uani 1 1 d . . . . .
H43A H 0.583860 0.440494 0.845314 0.061 Uiso 1 1 calc R U . . .
H43B H 0.626466 0.479804 0.793684 0.061 Uiso 1 1 calc R U . . .
C44 C 0.6859(2) 0.3384(4) 0.85294(14) 0.0622(10) Uani 1 1 d . . . . .
H44A H 0.673130 0.280297 0.884372 0.075 Uiso 1 1 calc R U . . .
H44B H 0.721209 0.409663 0.873416 0.075 Uiso 1 1 calc R U . . .
C45 C 0.7268(2) 0.2540(4) 0.81504(15) 0.0590(10) Uani 1 1 d . . . . .
H45A H 0.694424 0.174780 0.799598 0.071 Uiso 1 1 calc R U . . .
H45B H 0.775317 0.220002 0.841078 0.071 Uiso 1 1 calc R U . . .
C46 C 0.74497(17) 0.3285(3) 0.76209(13) 0.0434(7) Uani 1 1 d . . . . .
H46A H 0.696503 0.360611 0.735262 0.052 Uiso 1 1 calc R U . . .
H46B H 0.776712 0.408616 0.777177 0.052 Uiso 1 1 calc R U . . .
C47 C 0.78727(18) 0.2411(3) 0.72625(15) 0.0484(8) Uani 1 1 d . . . . .
H47A H 0.831700 0.198782 0.754322 0.058 Uiso 1 1 calc R U . . .
H47B H 0.752616 0.167771 0.706876 0.058 Uiso 1 1 calc R U . . .
C48 C 0.81563(17) 0.3158(3) 0.67848(14) 0.0450(7) Uani 1 1 d . . . . .
H48A H 0.853875 0.384784 0.697060 0.054 Uiso 1 1 calc R U . . .
H48B H 0.840044 0.252513 0.655260 0.054 Uiso 1 1 calc R U . . .
O1E O 0.5001(7) 0.4734(11) 0.9861(5) 0.064(3) Uiso 0.25 1 d . . P . .
C1EA C 0.5046(8) 0.5817(15) 0.9518(7) 0.011(3) Uiso 0.125 1 d . . P A 1
C1EB C 0.5067(11) 0.6223(19) 0.9809(9) 0.025(4) Uiso 0.125 1 d . . P A 2
C2EA C 0.5215(12) 0.740(2) 0.9572(10) 0.031(4) Uiso 0.125 1 d . . P A 1
C2EB C 0.5033(17) 0.675(3) 0.9344(14) 0.056(7) Uiso 0.125 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.356(4) . ?
O1 C43 1.431(4) . ?
O2 C29 1.360(4) . ?
O2 C48 1.435(3) . ?
C1 C2 1.413(4) . ?
C1 C14 1.412(4) . ?
C1 C31 1.439(4) . ?
C2 C3 1.427(4) . ?
C2 C7 1.431(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.345(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.430(4) . ?
C5 C6 1.409(4) . ?
C5 C15 1.426(4) . ?
C6 C7 1.458(4) . ?
C6 C22 1.450(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.411(4) . ?
C8 C37 1.436(4) . ?
C9 C10 1.436(4) . ?
C9 C14 1.427(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.345(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.421(4) . ?
C12 C13 1.412(4) . ?
C12 C23 1.427(4) . ?
C13 C14 1.461(4) . ?
C13 C30 1.451(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.343(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.429(5) . ?
C17 C18 1.420(5) . ?
C17 C22 1.428(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 C22 1.422(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.354(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.422(4) . ?
C25 C26 1.404(4) . ?
C25 C30 1.426(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.361(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(4) . ?
C29 C30 1.437(4) . ?
C31 C32 1.191(4) . ?
C32 C33 1.475(4) . ?
C33 C34 1.529(5) . ?
C33 C35 1.545(5) . ?
C33 C36 1.511(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.194(4) . ?
C38 C39 1.476(4) . ?
C39 C40 1.516(5) . ?
C39 C41 1.511(5) . ?
C39 C42 1.549(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.511(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.515(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.507(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O1E O1E 0.828(18) 3_667 ?
O1E C1EA 1.343(19) . ?
O1E C1EA 1.544(19) 3_667 ?
O1E C1EB 1.49(2) . ?
O1E C1EB 1.24(2) 3_667 ?
C1EA C2EA 1.60(3) . ?
C1EB C2EB 1.17(4) . ?

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
C21 O1 C43 120.8(2) . . ?
C29 O2 C48 118.1(2) . . ?
C2 C1 C31 117.6(2) . . ?
C14 C1 C2 120.8(2) . . ?
C14 C1 C31 121.1(2) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 C7 120.1(2) . . ?
C3 C2 C7 118.4(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C15 120.1(3) . . ?
C15 C5 C4 120.2(3) . . ?
C5 C6 C7 117.1(2) . . ?
C5 C6 C22 117.5(3) . . ?
C22 C6 C7 125.5(3) . . ?
C2 C7 C6 118.9(2) . . ?
C8 C7 C2 116.7(2) . . ?
C8 C7 C6 123.6(2) . . ?
C7 C8 C37 120.4(3) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 C37 118.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 C14 120.6(2) . . ?
C14 C9 C10 118.3(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C23 120.2(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C23 119.7(3) . . ?
C12 C13 C14 116.8(2) . . ?
C12 C13 C30 117.7(3) . . ?
C30 C13 C14 125.6(2) . . ?
C1 C14 C9 116.6(3) . . ?
C1 C14 C13 123.5(2) . . ?
C9 C14 C13 118.9(2) . . ?
C5 C15 H15 119.4 . . ?
C16 C15 C5 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C22 120.2(3) . . ?
C22 C17 C16 119.7(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
O1 C21 C20 123.1(3) . . ?
O1 C21 C22 116.2(3) . . ?
C20 C21 C22 120.7(3) . . ?
C17 C22 C6 118.5(3) . . ?
C21 C22 C6 124.2(3) . . ?
C21 C22 C17 116.8(3) . . ?
C12 C23 H23 119.4 . . ?
C24 C23 C12 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C30 119.1(3) . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 C30 120.5(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
O2 C29 C28 123.5(3) . . ?
O2 C29 C30 115.4(2) . . ?
C28 C29 C30 121.0(3) . . ?
C25 C30 C13 119.1(2) . . ?
C25 C30 C29 116.3(3) . . ?
C29 C30 C13 124.2(3) . . ?
C32 C31 C1 174.1(3) . . ?
C31 C32 C33 178.3(3) . . ?
C32 C33 C34 108.8(2) . . ?
C32 C33 C35 108.2(3) . . ?
C32 C33 C36 109.2(3) . . ?
C34 C33 C35 108.2(3) . . ?
C36 C33 C34 111.0(4) . . ?
C36 C33 C35 111.3(4) . . ?
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 . . ?
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 . . ?
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 . . ?
C38 C37 C8 175.7(3) . . ?
C37 C38 C39 178.3(3) . . ?
C38 C39 C40 108.8(3) . . ?
C38 C39 C41 110.4(3) . . ?
C38 C39 C42 108.6(3) . . ?
C40 C39 C42 108.6(3) . . ?
C41 C39 C40 110.2(3) . . ?
C41 C39 C42 110.2(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 109.3 . . ?
O1 C43 H43B 109.3 . . ?
O1 C43 C44 111.4(3) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 113.7(3) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C44 C45 C46 114.4(3) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 C45 112.6(3) . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.3(3) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
O2 C48 C47 107.0(2) . . ?
O2 C48 H48A 110.3 . . ?
O2 C48 H48B 110.3 . . ?
C47 C48 H48A 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
O1E O1E C1EA 60.3(16) 3_667 3_667 ?
O1E O1E C1EA 87.3(18) 3_667 . ?
O1E O1E C1EB 56.3(16) 3_667 . ?
O1E O1E C1EB 90(2) 3_667 3_667 ?
C1EA O1E C1EA 147.6(8) . 3_667 ?
C1EB O1E C1EB 146.2(9) 3_667 . ?
O1E C1EA O1E 32.4(8) . 3_667 ?
O1E C1EA C2EA 141.0(15) . . ?
O1E C1EA C2EA 109.1(13) 3_667 . ?
O1E C1EB O1E 33.8(9) 3_667 . ?
C2EB C1EB O1E 122(2) . . ?

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
O1 C21 C22 C6 -0.3(4) . . . . ?
O1 C21 C22 C17 171.4(2) . . . . ?
O1 C43 C44 C45 47.0(4) . . . . ?
O2 C29 C30 C13 -3.1(4) . . . . ?
O2 C29 C30 C25 169.1(2) . . . . ?
C1 C2 C3 C4 -174.2(2) . . . . ?
C1 C2 C7 C6 -170.5(2) . . . . ?
C1 C2 C7 C8 19.3(3) . . . . ?
C2 C1 C14 C9 -15.1(3) . . . . ?
C2 C1 C14 C13 176.3(2) . . . . ?
C2 C3 C4 C5 -8.2(4) . . . . ?
C2 C7 C8 C9 -15.6(3) . . . . ?
C2 C7 C8 C37 156.3(2) . . . . ?
C3 C2 C7 C6 13.9(3) . . . . ?
C3 C2 C7 C8 -156.2(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C15 179.5(3) . . . . ?
C4 C5 C6 C7 15.4(4) . . . . ?
C4 C5 C6 C22 -163.7(2) . . . . ?
C4 C5 C15 C16 176.5(3) . . . . ?
C5 C6 C7 C2 -22.0(3) . . . . ?
C5 C6 C7 C8 147.4(3) . . . . ?
C5 C6 C22 C17 -18.0(4) . . . . ?
C5 C6 C22 C21 153.6(3) . . . . ?
C5 C15 C16 C17 -7.9(5) . . . . ?
C6 C5 C15 C16 -3.5(4) . . . . ?
C6 C7 C8 C9 174.8(2) . . . . ?
C6 C7 C8 C37 -13.3(4) . . . . ?
C7 C2 C3 C4 1.3(4) . . . . ?
C7 C6 C22 C17 163.1(3) . . . . ?
C7 C6 C22 C21 -25.3(4) . . . . ?
C7 C8 C9 C10 170.0(2) . . . . ?
C7 C8 C9 C14 -3.5(4) . . . . ?
C8 C9 C10 C11 -172.1(2) . . . . ?
C8 C9 C14 C1 18.9(3) . . . . ?
C8 C9 C14 C13 -171.9(2) . . . . ?
C9 C10 C11 C12 -9.5(4) . . . . ?
C10 C9 C14 C1 -154.7(2) . . . . ?
C10 C9 C14 C13 14.4(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C10 C11 C12 C23 -179.7(2) . . . . ?
C11 C12 C13 C14 14.6(3) . . . . ?
C11 C12 C13 C30 -166.0(2) . . . . ?
C11 C12 C23 C24 179.2(2) . . . . ?
C12 C13 C14 C1 146.1(2) . . . . ?
C12 C13 C14 C9 -22.2(3) . . . . ?
C12 C13 C30 C25 -17.6(3) . . . . ?
C12 C13 C30 C29 154.4(2) . . . . ?
C12 C23 C24 C25 -9.2(4) . . . . ?
C13 C12 C23 C24 -1.5(4) . . . . ?
C14 C1 C2 C3 171.5(2) . . . . ?
C14 C1 C2 C7 -3.9(4) . . . . ?
C14 C9 C10 C11 1.5(4) . . . . ?
C14 C13 C30 C25 161.7(2) . . . . ?
C14 C13 C30 C29 -26.3(4) . . . . ?
C15 C5 C6 C7 -164.6(2) . . . . ?
C15 C5 C6 C22 16.3(4) . . . . ?
C15 C16 C17 C18 -168.8(3) . . . . ?
C15 C16 C17 C22 5.8(4) . . . . ?
C16 C17 C18 C19 168.9(3) . . . . ?
C16 C17 C22 C6 7.2(4) . . . . ?
C16 C17 C22 C21 -164.9(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C17 C22 C6 -178.1(3) . . . . ?
C18 C17 C22 C21 9.7(4) . . . . ?
C18 C19 C20 C21 4.4(5) . . . . ?
C19 C20 C21 O1 -178.1(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C6 -178.5(3) . . . . ?
C20 C21 C22 C17 -6.8(4) . . . . ?
C21 O1 C43 C44 74.7(4) . . . . ?
C22 C6 C7 C2 157.0(2) . . . . ?
C22 C6 C7 C8 -33.6(4) . . . . ?
C22 C17 C18 C19 -5.8(5) . . . . ?
C23 C12 C13 C14 -164.6(2) . . . . ?
C23 C12 C13 C30 14.7(3) . . . . ?
C23 C24 C25 C26 -169.0(3) . . . . ?
C23 C24 C25 C30 6.0(4) . . . . ?
C24 C25 C26 C27 168.9(3) . . . . ?
C24 C25 C30 C13 7.5(4) . . . . ?
C24 C25 C30 C29 -165.1(2) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C25 C30 C13 -177.6(2) . . . . ?
C26 C25 C30 C29 9.9(4) . . . . ?
C26 C27 C28 C29 3.5(5) . . . . ?
C27 C28 C29 O2 -175.3(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C13 -179.5(3) . . . . ?
C28 C29 C30 C25 -7.3(4) . . . . ?
C29 O2 C48 C47 -178.0(2) . . . . ?
C30 C13 C14 C1 -33.2(4) . . . . ?
C30 C13 C14 C9 158.5(2) . . . . ?
C30 C25 C26 C27 -6.0(4) . . . . ?
C31 C1 C2 C3 -0.8(4) . . . . ?
C31 C1 C2 C7 -176.2(2) . . . . ?
C31 C1 C14 C9 156.9(2) . . . . ?
C31 C1 C14 C13 -11.7(4) . . . . ?
C37 C8 C9 C10 -2.1(4) . . . . ?
C37 C8 C9 C14 -175.5(2) . . . . ?
C43 O1 C21 C20 22.2(4) . . . . ?
C43 O1 C21 C22 -156.0(3) . . . . ?
C43 C44 C45 C46 54.6(4) . . . . ?
C44 C45 C46 C47 178.8(3) . . . . ?
C45 C46 C47 C48 -172.3(3) . . . . ?
C46 C47 C48 O2 -56.8(3) . . . . ?
C48 O2 C29 C28 -1.4(4) . . . . ?
C48 O2 C29 C30 -177.7(2) . . . . ?
O1E O1E C1EA C2EA 13(3) 3_667 . . . ?
O1E O1E C1EB C2EB -171(3) 3_667 . . . ?
C1EA O1E C1EA O1E -0.001(3) 3_667 . . 3_667 ?
C1EA O1E C1EA C2EA 13(3) 3_667 . . . ?
C1EB O1E C1EB O1E 0.000(7) 3_667 . . 3_667 ?
C1EB O1E C1EB C2EB -171(3) 3_667 . . . ?

_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 2.037
_oxdiff_exptl_absorpt_empirical_full_min 0.589
_vrf_PLAT097_origi95             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.09 eA-3  
RESPONSE: It's due to disorder of the ether solvent.
;
_chemical_properties_physical    Light-sensitive
