# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_xtn201212
_database_code_depnum_ccdc_archive 'CCDC 2256323'
loop_
_audit_author_name
_audit_author_address
'Nishiuchi T.'
;Osaka University
Japan
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nishiuchit13@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Sb), C H2 Cl2, C42 H26'
_chemical_formula_sum            'C43 H28 Cl14 Sb2'
_chemical_formula_weight         1284.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H26 Cl12 Sb2'
_chemical_oxdiff_usercomment     567_dication
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'
Sb Sb -0.5866 1.5461 '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                   10.6573(2)
_cell_length_b                   34.0386(6)
_cell_length_c                   14.0166(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.905(2)
_cell_angle_gamma                90
_cell_volume                     5036.34(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30035
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      29.8670
_cell_measurement_theta_min      1.5760
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.735
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  67.00   0.50    3.94    --   -7.01  57.00  60.00  192
  2  ω    -11.00  86.00   0.50    3.94    --   12.17  57.00 150.00  194
  3  ω    -11.00  66.00   0.50    3.94    --   12.17  57.00  60.00  154
  4  ω    -29.00  67.00   0.50    3.94    --   -7.01  57.00 120.00  192
  5  ω    -11.00  52.00   0.50    3.94    --   12.17 -99.00   0.00  126
  6  ω     19.00  67.00   0.50    3.94    --   12.17-128.00  59.00   96
  7  ω    -11.00  52.00   0.50    3.94    --   12.17 -99.00 -30.00  126
  8  ω     26.00  76.00   0.50    3.94    --   12.17-142.00-111.00  100
  9  ω    -17.00  55.50   0.50    3.94    --   12.17  77.00-150.00  145
 10  ω    -84.00  16.00   0.50    3.94    --   -7.01 -37.00 -60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189361000
_diffrn_orient_matrix_UB_12      0.0024151000
_diffrn_orient_matrix_UB_13      0.0462179000
_diffrn_orient_matrix_UB_21      0.0013996000
_diffrn_orient_matrix_UB_22      -0.0206646000
_diffrn_orient_matrix_UB_23      0.0065515000
_diffrn_orient_matrix_UB_31      0.0644626000
_diffrn_orient_matrix_UB_32      0.0011680000
_diffrn_orient_matrix_UB_33      0.0207485000
_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                9880
_reflns_number_total             13835
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         13835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.042
_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)+(0.0522P)²+6.9110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(Cl12)=Sof(Cl11)=Sof(Cl13)=Sof(Cl14)=1-FVAR(1)
 Sof(Cl16)=Sof(Cl17)=Sof(Cl15)=Sof(Cl18)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C41(H41), C23(H23), C38(H38), C36(H36), C25(H25), C35(H35),
 C24(H24), C16(H16), C40(H40), C19(H19), C30(H30), C3(H3), C31(H31), C39(H39),
 C18(H18), C9(H9), C12(H12), C33(H33), C32(H32), C17(H17), C6(H6), C11(H11),
 C5(H5), C4(H4), C10(H10)
;
_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
Sb1 Sb 0.47330(2) 0.38415(2) 0.20432(2) 0.03083(8) Uani 1 1 d . . . . .
Cl3 Cl 0.65019(9) 0.35460(3) 0.14567(7) 0.03233(19) Uani 1 1 d . . . . .
Cl10 Cl 0.02538(9) 0.20356(3) 0.26674(7) 0.0361(2) Uani 1 1 d . . . . .
Cl7 Cl 0.37744(9) 0.32199(3) 0.21256(8) 0.0391(2) Uani 1 1 d . . . . .
Cl8 Cl 0.57910(10) 0.37774(3) 0.36326(7) 0.0398(2) Uani 1 1 d . . . . .
Cl5 Cl 0.56591(10) 0.44706(3) 0.19726(8) 0.0414(2) Uani 1 1 d . . . . .
Cl9 Cl 0.43330(9) 0.15454(3) 0.23413(8) 0.0433(2) Uani 1 1 d . . . . .
Cl6 Cl 0.37593(11) 0.39056(3) 0.04222(8) 0.0458(3) Uani 1 1 d . . . . .
Cl4 Cl 0.29447(10) 0.41355(3) 0.25901(9) 0.0460(3) Uani 1 1 d . . . . .
Cl16 Cl 0.1346(3) 0.12837(10) 0.1483(2) 0.0338(5) Uani 0.814(15) 1 d . . P A 1
Cl17 Cl 0.22060(19) 0.13951(8) 0.38599(18) 0.0381(7) Uani 0.814(15) 1 d . . P A
1
Cl15 Cl 0.2364(3) 0.21857(11) 0.1116(3) 0.0451(7) Uani 0.814(15) 1 d . . P A 1
Cl18 Cl 0.3253(3) 0.23046(9) 0.3484(2) 0.0434(7) Uani 0.814(15) 1 d . . P A 1
Cl2 Cl 0.8790(3) 0.05011(7) 0.2840(2) 0.1314(9) Uani 1 1 d . . . . .
Cl1 Cl 0.7200(2) 0.11731(9) 0.2841(2) 0.1440(11) Uani 1 1 d . . . . .
C22 C -0.0223(3) 0.34278(10) 0.2342(2) 0.0223(7) Uani 1 1 d . . . . .
C21 C -0.0375(3) 0.34302(10) 0.3323(2) 0.0227(7) Uani 1 1 d . . . . .
C28 C -0.0104(3) 0.30646(10) 0.3934(2) 0.0233(7) Uani 1 1 d . . . . .
C20 C -0.0713(3) 0.37788(11) 0.3784(3) 0.0269(7) Uani 1 1 d . . . . .
C27 C -0.0373(3) 0.37883(10) 0.1797(2) 0.0227(7) Uani 1 1 d . . . . .
C42 C -0.1132(3) 0.27965(10) 0.3921(2) 0.0246(7) Uani 1 1 d . . . . .
C26 C -0.0118(3) 0.37767(11) 0.0831(3) 0.0273(7) Uani 1 1 d . . . . .
H26 H -0.017086 0.401237 0.046499 0.033 Uiso 1 1 calc R U . . .
C41 C -0.2298(3) 0.29065(11) 0.3358(3) 0.0297(8) Uani 1 1 d . . . . .
H41 H -0.236213 0.315851 0.306417 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0131(3) 0.30814(11) 0.1888(3) 0.0266(7) Uani 1 1 d . . . . .
H23 H 0.023402 0.284381 0.224553 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1151(3) 0.30454(11) 0.4422(2) 0.0263(7) Uani 1 1 d . . . . .
C14 C -0.0657(3) 0.41445(10) 0.2260(2) 0.0240(7) Uani 1 1 d . . . . .
C15 C -0.0862(3) 0.41388(10) 0.3246(3) 0.0271(7) Uani 1 1 d . . . . .
C2 C -0.1458(4) 0.46283(11) 0.0895(3) 0.0317(8) Uani 1 1 d . . . . .
C34 C 0.1660(4) 0.27566(12) 0.5122(3) 0.0324(8) Uani 1 1 d . . . . .
C38 C -0.2192(4) 0.21767(11) 0.4224(3) 0.0330(8) Uani 1 1 d . . . . .
H38 H -0.216701 0.192477 0.451808 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0111(4) 0.22617(11) 0.5043(3) 0.0336(8) Uani 1 1 d . . . . .
H36 H -0.027232 0.200893 0.528677 0.040 Uiso 1 1 calc R U . . .
C25 C 0.0204(4) 0.34337(12) 0.0413(3) 0.0327(8) Uani 1 1 d . . . . .
H25 H 0.034254 0.343396 -0.024208 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1208(4) 0.50342(11) 0.0709(3) 0.0351(9) Uani 1 1 d . . . . .
C35 C 0.1053(4) 0.24125(12) 0.5375(3) 0.0375(9) Uani 1 1 d . . . . .
H35 H 0.153612 0.225908 0.585887 0.045 Uiso 1 1 calc R U . . .
C1 C -0.0683(3) 0.45154(11) 0.1769(3) 0.0279(7) Uani 1 1 d . . . . .
C24 C 0.0330(4) 0.30819(11) 0.0942(3) 0.0316(8) Uani 1 1 d . . . . .
H24 H 0.055195 0.284556 0.064537 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1267(4) 0.44752(11) 0.3715(3) 0.0361(9) Uani 1 1 d . . . . .
H16 H -0.142234 0.471285 0.336294 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0186(4) 0.51688(12) 0.1446(3) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.0101(4) 0.48516(11) 0.2103(3) 0.0321(8) Uani 1 1 d . . . . .
C40 C -0.3326(4) 0.26631(13) 0.3227(3) 0.0383(9) Uani 1 1 d . . . . .
H40 H -0.408467 0.274718 0.284601 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0910(4) 0.37802(12) 0.4766(3) 0.0344(9) Uani 1 1 d . . . . .
H19 H -0.081348 0.354290 0.512555 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2004(4) 0.33506(13) 0.4235(3) 0.0380(9) Uani 1 1 d . . . . .
H30 H 0.170963 0.354624 0.377481 0.046 Uiso 1 1 calc R U . . .
C3 C -0.2426(4) 0.44291(13) 0.0334(3) 0.0373(9) Uani 1 1 d . . . . .
H3 H -0.260107 0.416201 0.046145 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3214(4) 0.33749(15) 0.4682(3) 0.0487(11) Uani 1 1 d . . . . .
H31 H 0.374130 0.358397 0.452785 0.058 Uiso 1 1 calc R U . . .
C39 C -0.3266(4) 0.22908(12) 0.3651(3) 0.0381(9) Uani 1 1 d . . . . .
H39 H -0.397170 0.211819 0.353980 0.046 Uiso 1 1 calc R U . . .
C18 C -0.1232(4) 0.41142(13) 0.5199(3) 0.0423(10) Uani 1 1 d . . . . .
H18 H -0.132006 0.411251 0.586480 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0489(5) 0.55113(12) 0.1570(3) 0.0444(11) Uani 1 1 d . . . . .
H9 H 0.026169 0.573185 0.116766 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1091(4) 0.48756(12) 0.2846(3) 0.0359(9) Uani 1 1 d . . . . .
H12 H 0.127321 0.466390 0.328477 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2919(4) 0.28016(15) 0.5586(3) 0.0479(11) Uani 1 1 d . . . . .
H33 H 0.323940 0.261900 0.607170 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3687(5) 0.30981(17) 0.5360(4) 0.0549(13) Uani 1 1 d . . . . .
H32 H 0.453850 0.311429 0.566445 0.066 Uiso 1 1 calc R U . . .
C17 C -0.1437(5) 0.44647(12) 0.4662(3) 0.0441(11) Uani 1 1 d . . . . .
H17 H -0.169636 0.469548 0.496224 0.053 Uiso 1 1 calc R U . . .
C6 C -0.1915(4) 0.52263(14) -0.0036(3) 0.0432(10) Uani 1 1 d . . . . .
H6 H -0.175034 0.549356 -0.016867 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1822(5) 0.52198(13) 0.2940(3) 0.0451(10) Uani 1 1 d . . . . .
H11 H 0.252077 0.524026 0.343711 0.054 Uiso 1 1 calc R U . . .
C5 C -0.2872(4) 0.50241(15) -0.0589(3) 0.0481(11) Uani 1 1 d . . . . .
H5 H -0.336682 0.515859 -0.110263 0.058 Uiso 1 1 calc R U . . .
C4 C -0.3146(4) 0.46321(15) -0.0430(3) 0.0469(11) Uani 1 1 d . . . . .
H4 H -0.380994 0.450270 -0.083122 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1528(5) 0.55295(14) 0.2308(3) 0.0495(12) Uani 1 1 d . . . . .
H10 H 0.203824 0.575936 0.237375 0.059 Uiso 1 1 calc R U . . .
C43 C 0.8715(7) 0.1009(2) 0.2802(7) 0.097(2) Uani 1 1 d . . . . .
H43A H 0.928515 0.111833 0.335530 0.116 Uiso 1 1 calc R U . . .
H43B H 0.900999 0.110333 0.220333 0.116 Uiso 1 1 calc R U . . .
Cl12 Cl 0.1392(18) 0.1216(6) 0.181(2) 0.063(4) Uani 0.186(15) 1 d . . P A 2
Cl11 Cl 0.203(2) 0.2061(7) 0.0861(15) 0.062(4) Uani 0.186(15) 1 d . . P A 2
Cl13 Cl 0.244(3) 0.1554(10) 0.4024(12) 0.111(7) Uani 0.186(15) 1 d . . P A 2
Cl14 Cl 0.3045(14) 0.2414(7) 0.308(3) 0.089(7) Uani 0.186(15) 1 d . . P A 2
Sb2 Sb 0.22961(2) 0.17979(2) 0.24908(2) 0.02654(7) Uani 1 1 d . . . . .
C37 C -0.1114(3) 0.24208(11) 0.4396(2) 0.0259(7) Uani 1 1 d . . . . .


_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
Sb1 Cl3 2.3806(9) . ?
Sb1 Cl7 2.3593(10) . ?
Sb1 Cl8 2.3645(10) . ?
Sb1 Cl5 2.3658(10) . ?
Sb1 Cl6 2.3745(11) . ?
Sb1 Cl4 2.3713(10) . ?
Cl10 Sb2 2.3667(9) . ?
Cl9 Sb2 2.3706(10) . ?
Cl16 Sb2 2.385(3) . ?
Cl17 Sb2 2.3711(19) . ?
Cl15 Sb2 2.345(3) . ?
Cl18 Sb2 2.358(2) . ?
Cl2 C43 1.730(8) . ?
Cl1 C43 1.716(7) . ?
C22 C21 1.407(5) . ?
C22 C27 1.442(5) . ?
C22 C23 1.416(5) . ?
C21 C28 1.516(5) . ?
C21 C20 1.421(5) . ?
C28 C42 1.424(5) . ?
C28 C29 1.418(5) . ?
C20 C15 1.436(5) . ?
C20 C19 1.421(5) . ?
C27 C26 1.417(5) . ?
C27 C14 1.427(5) . ?
C42 C41 1.428(5) . ?
C42 C37 1.441(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.371(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.365(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(5) . ?
C29 C34 1.441(5) . ?
C29 C30 1.428(5) . ?
C14 C15 1.429(5) . ?
C14 C1 1.437(5) . ?
C15 C16 1.416(5) . ?
C2 C7 1.438(5) . ?
C2 C1 1.432(5) . ?
C2 C3 1.386(6) . ?
C34 C35 1.407(6) . ?
C34 C33 1.417(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(6) . ?
C38 C37 1.411(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.363(6) . ?
C36 C37 1.412(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.405(5) . ?
C7 C8 1.467(6) . ?
C7 C6 1.367(6) . ?
C35 H35 0.9500 . ?
C1 C13 1.456(5) . ?
C24 H24 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C8 C13 1.425(5) . ?
C8 C9 1.368(6) . ?
C13 C12 1.380(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.355(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.356(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(7) . ?
C39 H39 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.412(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.403(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(7) . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl12 Sb2 2.345(17) . ?
Cl11 Sb2 2.434(15) . ?
Cl13 Sb2 2.289(15) . ?
Cl14 Sb2 2.353(14) . ?

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
Cl7 Sb1 Cl3 90.39(3) . . ?
Cl7 Sb1 Cl8 91.42(4) . . ?
Cl7 Sb1 Cl5 178.85(4) . . ?
Cl7 Sb1 Cl6 89.66(4) . . ?
Cl7 Sb1 Cl4 89.42(4) . . ?
Cl8 Sb1 Cl3 89.35(3) . . ?
Cl8 Sb1 Cl5 88.58(4) . . ?
Cl8 Sb1 Cl6 177.46(4) . . ?
Cl8 Sb1 Cl4 91.99(4) . . ?
Cl5 Sb1 Cl3 90.76(3) . . ?
Cl5 Sb1 Cl6 90.38(4) . . ?
Cl5 Sb1 Cl4 89.43(4) . . ?
Cl6 Sb1 Cl3 88.34(4) . . ?
Cl4 Sb1 Cl3 178.65(4) . . ?
Cl4 Sb1 Cl6 90.32(4) . . ?
C21 C22 C27 119.5(3) . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 C27 119.2(3) . . ?
C22 C21 C28 120.6(3) . . ?
C22 C21 C20 121.3(3) . . ?
C20 C21 C28 118.0(3) . . ?
C42 C28 C21 115.6(3) . . ?
C29 C28 C21 113.9(3) . . ?
C29 C28 C42 130.5(3) . . ?
C21 C20 C15 119.4(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 C15 119.0(3) . . ?
C26 C27 C22 117.4(3) . . ?
C26 C27 C14 122.6(3) . . ?
C14 C27 C22 119.8(3) . . ?
C28 C42 C41 116.7(3) . . ?
C28 C42 C37 127.0(3) . . ?
C41 C42 C37 116.3(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C42 C41 H41 118.8 . . ?
C40 C41 C42 122.4(3) . . ?
C40 C41 H41 118.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C28 C29 C34 127.0(3) . . ?
C28 C29 C30 117.4(3) . . ?
C30 C29 C34 115.6(3) . . ?
C27 C14 C15 119.9(3) . . ?
C27 C14 C1 121.3(3) . . ?
C15 C14 C1 118.7(3) . . ?
C14 C15 C20 119.9(3) . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C14 122.3(3) . . ?
C1 C2 C7 108.3(4) . . ?
C3 C2 C7 120.6(4) . . ?
C3 C2 C1 130.6(4) . . ?
C35 C34 C29 126.6(3) . . ?
C35 C34 C33 114.4(4) . . ?
C33 C34 C29 118.9(4) . . ?
C39 C38 H38 119.0 . . ?
C39 C38 C37 122.1(4) . . ?
C37 C38 H38 119.0 . . ?
C35 C36 H36 114.8 . . ?
C35 C36 C37 130.4(4) . . ?
C37 C36 H36 114.8 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C2 C7 C8 108.1(3) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 C8 131.7(4) . . ?
C34 C35 H35 114.5 . . ?
C36 C35 C34 131.0(4) . . ?
C36 C35 H35 114.5 . . ?
C14 C1 C13 124.3(3) . . ?
C2 C1 C14 128.1(3) . . ?
C2 C1 C13 107.6(3) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C13 C8 C7 106.9(3) . . ?
C9 C8 C7 133.0(4) . . ?
C9 C8 C13 120.1(4) . . ?
C8 C13 C1 109.0(3) . . ?
C12 C13 C1 129.4(4) . . ?
C12 C13 C8 121.1(4) . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.3(4) . . ?
C39 C40 H40 119.9 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.3(4) . . ?
C31 C30 H30 118.4 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.5(4) . . ?
C11 C12 H12 120.7 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 118.9 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C6 C5 H5 118.5 . . ?
C6 C5 C4 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
Cl2 C43 H43A 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
Cl1 C43 Cl2 111.4(5) . . ?
Cl1 C43 H43A 109.4 . . ?
Cl1 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
Cl10 Sb2 Cl9 178.46(4) . . ?
Cl10 Sb2 Cl16 89.50(8) . . ?
Cl10 Sb2 Cl17 88.44(6) . . ?
Cl10 Sb2 Cl11 89.0(4) . . ?
Cl9 Sb2 Cl16 90.05(8) . . ?
Cl9 Sb2 Cl17 90.08(6) . . ?
Cl9 Sb2 Cl11 92.3(4) . . ?
Cl17 Sb2 Cl16 89.64(7) . . ?
Cl15 Sb2 Cl10 91.50(8) . . ?
Cl15 Sb2 Cl9 89.97(8) . . ?
Cl15 Sb2 Cl16 89.14(9) . . ?
Cl15 Sb2 Cl17 178.78(9) . . ?
Cl15 Sb2 Cl18 90.78(9) . . ?
Cl18 Sb2 Cl10 91.01(8) . . ?
Cl18 Sb2 Cl9 89.44(8) . . ?
Cl18 Sb2 Cl16 179.48(12) . . ?
Cl18 Sb2 Cl17 90.44(7) . . ?
Cl12 Sb2 Cl10 89.9(4) . . ?
Cl12 Sb2 Cl9 89.3(4) . . ?
Cl12 Sb2 Cl11 86.8(4) . . ?
Cl12 Sb2 Cl14 174.5(5) . . ?
Cl13 Sb2 Cl10 88.2(5) . . ?
Cl13 Sb2 Cl9 90.5(5) . . ?
Cl13 Sb2 Cl12 92.5(6) . . ?
Cl13 Sb2 Cl11 177.1(6) . . ?
Cl13 Sb2 Cl14 91.0(6) . . ?
Cl14 Sb2 Cl10 86.0(3) . . ?
Cl14 Sb2 Cl9 94.8(3) . . ?
Cl14 Sb2 Cl11 89.5(6) . . ?
C38 C37 C42 119.0(3) . . ?
C38 C37 C36 114.2(3) . . ?
C36 C37 C42 126.7(3) . . ?

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
C22 C21 C28 C42 -86.7(4) . . . . ?
C22 C21 C28 C29 92.7(4) . . . . ?
C22 C21 C20 C15 -2.0(5) . . . . ?
C22 C21 C20 C19 177.8(3) . . . . ?
C22 C27 C26 C25 2.9(5) . . . . ?
C22 C27 C14 C15 -3.6(5) . . . . ?
C22 C27 C14 C1 173.5(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C21 C22 C27 C26 175.4(3) . . . . ?
C21 C22 C27 C14 0.9(5) . . . . ?
C21 C22 C23 C24 -177.3(3) . . . . ?
C21 C28 C42 C41 -1.5(4) . . . . ?
C21 C28 C42 C37 176.9(3) . . . . ?
C21 C28 C29 C34 173.7(3) . . . . ?
C21 C28 C29 C30 -3.8(5) . . . . ?
C21 C20 C15 C14 -0.8(5) . . . . ?
C21 C20 C15 C16 176.6(3) . . . . ?
C21 C20 C19 C18 -179.9(4) . . . . ?
C28 C21 C20 C15 174.3(3) . . . . ?
C28 C21 C20 C19 -5.8(5) . . . . ?
C28 C42 C41 C40 175.0(4) . . . . ?
C28 C42 C37 C38 -173.7(3) . . . . ?
C28 C42 C37 C36 6.6(6) . . . . ?
C28 C29 C34 C35 7.9(6) . . . . ?
C28 C29 C34 C33 -175.5(4) . . . . ?
C28 C29 C30 C31 177.4(4) . . . . ?
C20 C21 C28 C42 96.9(4) . . . . ?
C20 C21 C28 C29 -83.6(4) . . . . ?
C20 C15 C16 C17 3.8(6) . . . . ?
C20 C19 C18 C17 3.0(7) . . . . ?
C27 C22 C21 C28 -174.3(3) . . . . ?
C27 C22 C21 C20 2.0(5) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C27 C26 C25 C24 -2.0(6) . . . . ?
C27 C14 C15 C20 3.5(5) . . . . ?
C27 C14 C15 C16 -173.7(3) . . . . ?
C27 C14 C1 C2 58.8(5) . . . . ?
C27 C14 C1 C13 -121.9(4) . . . . ?
C42 C28 C29 C34 -7.0(6) . . . . ?
C42 C28 C29 C30 175.5(4) . . . . ?
C42 C41 C40 C39 0.1(6) . . . . ?
C26 C27 C14 C15 -177.8(3) . . . . ?
C26 C27 C14 C1 -0.8(5) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C41 C42 C37 C38 4.6(5) . . . . ?
C41 C42 C37 C36 -175.0(3) . . . . ?
C41 C40 C39 C38 2.3(6) . . . . ?
C23 C22 C21 C28 2.8(5) . . . . ?
C23 C22 C21 C20 179.0(3) . . . . ?
C23 C22 C27 C26 -1.8(5) . . . . ?
C23 C22 C27 C14 -176.3(3) . . . . ?
C29 C28 C42 C41 179.2(3) . . . . ?
C29 C28 C42 C37 -2.5(6) . . . . ?
C29 C34 C35 C36 0.7(7) . . . . ?
C29 C34 C33 C32 -3.3(7) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C14 C27 C26 C25 177.3(3) . . . . ?
C14 C15 C16 C17 -178.9(4) . . . . ?
C14 C1 C13 C8 -179.3(3) . . . . ?
C14 C1 C13 C12 8.6(6) . . . . ?
C15 C20 C19 C18 -0.1(6) . . . . ?
C15 C14 C1 C2 -124.1(4) . . . . ?
C15 C14 C1 C13 55.2(5) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C2 C7 C8 C13 -4.1(4) . . . . ?
C2 C7 C8 C9 173.8(4) . . . . ?
C2 C7 C6 C5 0.7(6) . . . . ?
C2 C1 C13 C8 0.1(4) . . . . ?
C2 C1 C13 C12 -172.0(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C34 C29 C30 C31 -0.4(6) . . . . ?
C34 C33 C32 C31 2.6(8) . . . . ?
C7 C2 C1 C14 176.7(3) . . . . ?
C7 C2 C1 C13 -2.7(4) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C7 C8 C13 C1 2.5(4) . . . . ?
C7 C8 C13 C12 175.3(3) . . . . ?
C7 C8 C9 C10 -172.6(4) . . . . ?
C7 C6 C5 C4 -0.5(7) . . . . ?
C35 C34 C33 C32 173.7(5) . . . . ?
C35 C36 C37 C42 -0.1(7) . . . . ?
C35 C36 C37 C38 -179.8(4) . . . . ?
C1 C14 C15 C20 -173.6(3) . . . . ?
C1 C14 C15 C16 9.2(5) . . . . ?
C1 C2 C7 C8 4.2(4) . . . . ?
C1 C2 C7 C6 -173.7(4) . . . . ?
C1 C2 C3 C4 171.8(4) . . . . ?
C1 C13 C12 C11 170.8(4) . . . . ?
C8 C7 C6 C5 -176.6(4) . . . . ?
C8 C13 C12 C11 -0.5(6) . . . . ?
C8 C9 C10 C11 -4.2(7) . . . . ?
C13 C8 C9 C10 5.1(6) . . . . ?
C13 C12 C11 C10 1.4(6) . . . . ?
C19 C20 C15 C14 179.4(3) . . . . ?
C19 C20 C15 C16 -3.2(5) . . . . ?
C19 C18 C17 C16 -2.5(7) . . . . ?
C30 C29 C34 C35 -174.5(4) . . . . ?
C30 C29 C34 C33 2.1(6) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C3 C2 C7 C8 176.9(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C3 C2 C1 C14 5.0(7) . . . . ?
C3 C2 C1 C13 -174.4(4) . . . . ?
C39 C38 C37 C42 -2.5(6) . . . . ?
C39 C38 C37 C36 177.2(4) . . . . ?
C9 C8 C13 C1 -175.8(4) . . . . ?
C9 C8 C13 C12 -2.9(6) . . . . ?
C12 C11 C10 C9 0.9(7) . . . . ?
C33 C34 C35 C36 -176.0(5) . . . . ?
C6 C7 C8 C13 173.4(4) . . . . ?
C6 C7 C8 C9 -8.6(8) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C37 C42 C41 C40 -3.6(5) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C37 C36 C35 C34 -5.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 239.8 56.7 ?
2 0.500 0.500 0.500 239.8 56.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.861
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# 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_xtn201212-2
_database_code_depnum_ccdc_archive 'CCDC 2256324'
loop_
_audit_author_name
_audit_author_address
'Nishiuchi T.'
;Osaka University
Japan
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nishiuchit13@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H26'
_chemical_formula_sum            'C42 H26'
_chemical_formula_weight         530.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H26'
_chemical_oxdiff_usercomment     567_folded
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.2349(11)
_cell_length_b                   10.4272(3)
_cell_length_c                   24.3603(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.766(6)
_cell_angle_gamma                90
_cell_volume                     5539.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13269
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      30.8120
_cell_measurement_theta_min      1.8230
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45228
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.764
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_temperature      120.15
_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 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -23.00   0.50    7.29    --   12.33 -57.00 -90.00   76
  2  ω    -11.00  52.00   0.50    7.29    --   12.33 -99.00-150.00  126
  3  ω    -11.00  52.00   0.50    7.29    --   12.33 -99.00 -30.00  126
  4  ω      2.00  56.00   0.50    7.29    --   12.33-107.00  96.00  108
  5  ω    -81.00  16.00   0.50    7.29    --   -7.01 -57.00   0.00  194
  6  ω    -11.00  52.00   0.50    7.29    --   12.33 -99.00  30.00  126
  7  ω    -81.00  16.00   0.50    7.29    --   -7.01 -57.00 150.00  194
  8  ω    -84.00  16.00   0.50    7.29    --   -7.01 -37.00-120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168834000
_diffrn_orient_matrix_UB_12      -0.0548182000
_diffrn_orient_matrix_UB_13      -0.0018138000
_diffrn_orient_matrix_UB_21      -0.0273708000
_diffrn_orient_matrix_UB_22      0.0367555000
_diffrn_orient_matrix_UB_23      -0.0165009000
_diffrn_orient_matrix_UB_31      -0.0049155000
_diffrn_orient_matrix_UB_32      -0.0164666000
_diffrn_orient_matrix_UB_33      -0.0308449000
_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                5409
_reflns_number_total             7363
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.061
_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)+(0.0434P)²+2.4228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C26(H26), C23(H23), C18(H18), C17(H17), C3(H3), C36(H36),
 C4(H4), C25(H25), C6(H6), C24(H24), C33(H33), C35(H35), C30(H30), C38(H38),
 C12(H12), C41(H41), C39(H39), C9(H9), C31(H31), C40(H40), C5(H5), C11(H11),
 C32(H32), C10(H10)
;
_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
C21 C 0.61073(5) 0.43154(11) 0.57709(6) 0.0193(2) Uani 1 1 d . . . . .
C14 C 0.68853(5) 0.32516(12) 0.54848(5) 0.0196(2) Uani 1 1 d . . . . .
C15 C 0.63069(5) 0.25355(11) 0.52474(5) 0.0200(2) Uani 1 1 d . . . . .
C28 C 0.60491(5) 0.45951(11) 0.62737(6) 0.0197(2) Uani 1 1 d . . . . .
C22 C 0.63644(5) 0.51945(12) 0.54983(5) 0.0199(2) Uani 1 1 d . . . . .
C1 C 0.74577(5) 0.27455(12) 0.58584(6) 0.0202(2) Uani 1 1 d . . . . .
C27 C 0.67384(5) 0.46336(12) 0.53158(5) 0.0197(2) Uani 1 1 d . . . . .
C7 C 0.85300(5) 0.25092(12) 0.64372(6) 0.0224(3) Uani 1 1 d . . . . .
C20 C 0.59141(5) 0.30753(12) 0.54061(5) 0.0199(2) Uani 1 1 d . . . . .
C19 C 0.53514(5) 0.24906(12) 0.51774(6) 0.0227(3) Uani 1 1 d . . . . .
H19 H 0.508594 0.284417 0.528811 0.027 Uiso 1 1 calc R U . . .
C29 C 0.58067(5) 0.36527(11) 0.65328(6) 0.0210(2) Uani 1 1 d . . . . .
C34 C 0.52891(5) 0.39401(12) 0.65445(6) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.82720(6) 0.12642(12) 0.64256(6) 0.0237(3) Uani 1 1 d . . . . .
C37 C 0.58543(6) 0.66549(12) 0.66637(6) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.61215(5) 0.14494(12) 0.48442(6) 0.0227(3) Uani 1 1 d . . . . .
H16 H 0.637995 0.110057 0.472279 0.027 Uiso 1 1 calc R U . . .
C2 C 0.80554(5) 0.34220(12) 0.61320(5) 0.0210(2) Uani 1 1 d . . . . .
C26 C 0.69071(5) 0.53495(12) 0.49574(6) 0.0233(3) Uani 1 1 d . . . . .
H26 H 0.714231 0.496162 0.481495 0.028 Uiso 1 1 calc R U . . .
C42 C 0.62668(5) 0.58235(11) 0.66455(6) 0.0207(2) Uani 1 1 d . . . . .
C23 C 0.62082(5) 0.64875(12) 0.53590(6) 0.0227(3) Uani 1 1 d . . . . .
H23 H 0.597299 0.688442 0.549895 0.027 Uiso 1 1 calc R U . . .
C18 C 0.51776(5) 0.13996(12) 0.47905(6) 0.0251(3) Uani 1 1 d . . . . .
H18 H 0.479511 0.100370 0.463973 0.030 Uiso 1 1 calc R U . . .
C17 C 0.55607(6) 0.08798(12) 0.46212(6) 0.0252(3) Uani 1 1 d . . . . .
H17 H 0.543817 0.013403 0.435250 0.030 Uiso 1 1 calc R U . . .
C3 C 0.82108(6) 0.47117(13) 0.61602(6) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.790195 0.535393 0.598254 0.030 Uiso 1 1 calc R U . . .
C36 C 0.52104(6) 0.63294(13) 0.63808(6) 0.0256(3) Uani 1 1 d . . . . .
H36 H 0.493036 0.702724 0.621335 0.031 Uiso 1 1 calc R U . . .
C13 C 0.76317(5) 0.13891(12) 0.60958(6) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.88245(6) 0.50487(14) 0.64521(6) 0.0289(3) Uani 1 1 d . . . . .
H4 H 0.893056 0.592541 0.646809 0.035 Uiso 1 1 calc R U . . .
C25 C 0.67339(6) 0.66211(13) 0.48081(6) 0.0268(3) Uani 1 1 d . . . . .
H25 H 0.684808 0.710171 0.456130 0.032 Uiso 1 1 calc R U . . .
C6 C 0.91400(5) 0.28494(14) 0.67254(6) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.945351 0.221740 0.692318 0.033 Uiso 1 1 calc R U . . .
C24 C 0.63929(6) 0.71977(12) 0.50185(6) 0.0264(3) Uani 1 1 d . . . . .
H24 H 0.628663 0.807912 0.492864 0.032 Uiso 1 1 calc R U . . .
C33 C 0.50645(6) 0.29959(13) 0.67669(6) 0.0288(3) Uani 1 1 d . . . . .
H33 H 0.470399 0.316188 0.675823 0.035 Uiso 1 1 calc R U . . .
C35 C 0.49685(6) 0.51693(12) 0.63293(6) 0.0253(3) Uani 1 1 d . . . . .
H35 H 0.453791 0.514239 0.612950 0.030 Uiso 1 1 calc R U . . .
C30 C 0.60904(6) 0.24591(12) 0.67582(6) 0.0254(3) Uani 1 1 d . . . . .
H30 H 0.643897 0.226268 0.674850 0.030 Uiso 1 1 calc R U . . .
C38 C 0.60675(6) 0.78576(12) 0.69627(6) 0.0280(3) Uani 1 1 d . . . . .
H38 H 0.578796 0.844873 0.695491 0.034 Uiso 1 1 calc R U . . .
C12 C 0.72975(6) 0.03311(13) 0.60770(6) 0.0277(3) Uani 1 1 d . . . . .
H12 H 0.686713 0.039593 0.587316 0.033 Uiso 1 1 calc R U . . .
C41 C 0.68814(6) 0.61773(13) 0.69658(6) 0.0258(3) Uani 1 1 d . . . . .
H41 H 0.716430 0.560219 0.696974 0.031 Uiso 1 1 calc R U . . .
C39 C 0.66746(6) 0.82008(13) 0.72682(6) 0.0317(3) Uani 1 1 d . . . . .
H39 H 0.681079 0.901799 0.747169 0.038 Uiso 1 1 calc R U . . .
C9 C 0.85707(6) 0.01165(13) 0.67119(6) 0.0295(3) Uani 1 1 d . . . . .
H9 H 0.900333 0.005424 0.693446 0.035 Uiso 1 1 calc R U . . .
C31 C 0.58714(7) 0.15578(12) 0.69955(6) 0.0317(3) Uani 1 1 d . . . . .
H31 H 0.607347 0.075588 0.715574 0.038 Uiso 1 1 calc R U . . .
C40 C 0.70854(6) 0.73524(13) 0.72778(6) 0.0305(3) Uani 1 1 d . . . . .
H40 H 0.750611 0.757662 0.749793 0.037 Uiso 1 1 calc R U . . .
C5 C 0.92827(6) 0.41234(14) 0.67196(6) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.969561 0.436694 0.689905 0.036 Uiso 1 1 calc R U . . .
C11 C 0.75989(7) -0.08205(13) 0.63591(6) 0.0332(3) Uani 1 1 d . . . . .
H11 H 0.736919 -0.154363 0.633979 0.040 Uiso 1 1 calc R U . . .
C32 C 0.53567(7) 0.18312(13) 0.69980(7) 0.0335(3) Uani 1 1 d . . . . .
H32 H 0.520431 0.121474 0.715948 0.040 Uiso 1 1 calc R U . . .
C10 C 0.82293(7) -0.09346(14) 0.66685(6) 0.0337(3) Uani 1 1 d . . . . .
H10 H 0.842524 -0.173433 0.685000 0.040 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
C21 C28 1.3476(16) . ?
C21 C22 1.4948(16) . ?
C21 C20 1.4893(16) . ?
C14 C15 1.4897(16) . ?
C14 C1 1.3575(16) . ?
C14 C27 1.4894(17) . ?
C15 C20 1.4039(16) . ?
C15 C16 1.3974(16) . ?
C28 C29 1.4883(16) . ?
C28 C42 1.4873(17) . ?
C22 C27 1.4097(16) . ?
C22 C23 1.3950(17) . ?
C1 C2 1.4962(16) . ?
C1 C13 1.4999(17) . ?
C27 C26 1.3947(17) . ?
C7 C8 1.4570(18) . ?
C7 C2 1.4072(17) . ?
C7 C6 1.3894(17) . ?
C20 C19 1.3955(16) . ?
C19 H19 0.9500 . ?
C19 C18 1.3829(18) . ?
C29 C34 1.4063(16) . ?
C29 C30 1.3965(17) . ?
C34 C33 1.4018(17) . ?
C34 C35 1.4611(17) . ?
C8 C13 1.4086(16) . ?
C8 C9 1.3875(18) . ?
C37 C42 1.4065(16) . ?
C37 C36 1.4661(17) . ?
C37 C38 1.4012(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3870(17) . ?
C2 C3 1.3958(18) . ?
C26 H26 0.9500 . ?
C26 C25 1.3832(18) . ?
C42 C41 1.3951(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.3848(17) . ?
C18 H18 0.9500 . ?
C18 C17 1.3910(18) . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.3959(17) . ?
C36 H36 0.9500 . ?
C36 C35 1.3392(18) . ?
C13 C12 1.3940(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3892(19) . ?
C25 H25 0.9500 . ?
C25 C24 1.3907(18) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(2) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.3783(19) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.3846(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3789(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.3911(19) . ?
C41 H41 0.9500 . ?
C41 C40 1.3831(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.390(2) . ?
C32 H32 0.9500 . ?
C10 H10 0.9500 . ?

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
C28 C21 C22 125.31(11) . . ?
C28 C21 C20 123.87(11) . . ?
C20 C21 C22 110.81(9) . . ?
C1 C14 C15 125.03(11) . . ?
C1 C14 C27 125.54(11) . . ?
C27 C14 C15 109.05(10) . . ?
C20 C15 C14 115.93(10) . . ?
C16 C15 C14 124.10(10) . . ?
C16 C15 C20 119.77(11) . . ?
C21 C28 C29 122.24(11) . . ?
C21 C28 C42 122.74(11) . . ?
C42 C28 C29 114.85(10) . . ?
C27 C22 C21 116.79(10) . . ?
C23 C22 C21 123.83(10) . . ?
C23 C22 C27 119.08(11) . . ?
C14 C1 C2 127.61(12) . . ?
C14 C1 C13 127.68(11) . . ?
C2 C1 C13 104.71(10) . . ?
C22 C27 C14 115.64(10) . . ?
C26 C27 C14 124.58(10) . . ?
C26 C27 C22 119.61(11) . . ?
C2 C7 C8 109.11(10) . . ?
C6 C7 C8 129.01(12) . . ?
C6 C7 C2 121.78(12) . . ?
C15 C20 C21 117.00(10) . . ?
C19 C20 C21 123.46(11) . . ?
C19 C20 C15 119.37(11) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.43(11) . . ?
C18 C19 H19 119.8 . . ?
C34 C29 C28 120.87(11) . . ?
C30 C29 C28 119.67(10) . . ?
C30 C29 C34 119.45(11) . . ?
C29 C34 C35 123.33(11) . . ?
C33 C34 C29 118.44(11) . . ?
C33 C34 C35 118.23(11) . . ?
C13 C8 C7 108.82(11) . . ?
C9 C8 C7 129.22(11) . . ?
C9 C8 C13 121.85(12) . . ?
C42 C37 C36 123.25(11) . . ?
C38 C37 C42 118.44(11) . . ?
C38 C37 C36 118.31(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.09(11) . . ?
C17 C16 H16 120.0 . . ?
C7 C2 C1 108.48(11) . . ?
C3 C2 C1 132.95(11) . . ?
C3 C2 C7 118.50(11) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.36(11) . . ?
C25 C26 H26 119.8 . . ?
C37 C42 C28 120.55(11) . . ?
C41 C42 C28 120.11(11) . . ?
C41 C42 C37 119.32(11) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.62(11) . . ?
C24 C23 H23 119.7 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.25(11) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 120.06(12) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.36(12) . . ?
C4 C3 H3 120.3 . . ?
C37 C36 H36 116.0 . . ?
C35 C36 C37 127.98(11) . . ?
C35 C36 H36 116.0 . . ?
C8 C13 C1 108.53(10) . . ?
C12 C13 C1 133.05(11) . . ?
C12 C13 C8 118.33(11) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.09(13) . . ?
C5 C4 H4 119.5 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.15(11) . . ?
C24 C25 H25 119.9 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.86(12) . . ?
C5 C6 H6 120.6 . . ?
C23 C24 C25 120.02(12) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.25(12) . . ?
C32 C33 H33 119.4 . . ?
C34 C35 H35 116.2 . . ?
C36 C35 C34 127.62(11) . . ?
C36 C35 H35 116.2 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.99(12) . . ?
C31 C30 H30 119.5 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.36(12) . . ?
C39 C38 H38 119.3 . . ?
C13 C12 H12 120.3 . . ?
C11 C12 C13 119.49(12) . . ?
C11 C12 H12 120.3 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.03(12) . . ?
C40 C41 H41 119.5 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.88(13) . . ?
C40 C39 H39 120.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.00(12) . . ?
C10 C9 H9 120.5 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.64(12) . . ?
C32 C31 H31 120.2 . . ?
C41 C40 C39 119.80(12) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.23(12) . . ?
C6 C5 H5 119.9 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.35(13) . . ?
C10 C11 H11 119.3 . . ?
C33 C32 C31 120.16(12) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C9 C10 C11 119.93(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?

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
C21 C28 C29 C34 -122.41(13) . . . . ?
C21 C28 C29 C30 56.59(16) . . . . ?
C21 C28 C42 C37 120.25(13) . . . . ?
C21 C28 C42 C41 -58.05(16) . . . . ?
C21 C22 C27 C14 -6.28(15) . . . . ?
C21 C22 C27 C26 169.18(10) . . . . ?
C21 C22 C23 C24 -170.46(11) . . . . ?
C21 C20 C19 C18 174.11(11) . . . . ?
C14 C15 C20 C21 2.01(15) . . . . ?
C14 C15 C20 C19 177.31(10) . . . . ?
C14 C15 C16 C17 -176.92(11) . . . . ?
C14 C1 C2 C7 -174.67(11) . . . . ?
C14 C1 C2 C3 8.7(2) . . . . ?
C14 C1 C13 C8 175.66(11) . . . . ?
C14 C1 C13 C12 -8.0(2) . . . . ?
C14 C27 C26 C25 178.11(11) . . . . ?
C15 C14 C1 C2 -177.61(11) . . . . ?
C15 C14 C1 C13 1.51(18) . . . . ?
C15 C14 C27 C22 49.96(13) . . . . ?
C15 C14 C27 C26 -125.25(12) . . . . ?
C15 C20 C19 C18 -0.87(17) . . . . ?
C15 C16 C17 C18 0.93(18) . . . . ?
C28 C21 C22 C27 140.99(12) . . . . ?
C28 C21 C22 C23 -45.38(17) . . . . ?
C28 C21 C20 C15 -138.63(12) . . . . ?
C28 C21 C20 C19 46.28(17) . . . . ?
C28 C29 C34 C33 177.25(11) . . . . ?
C28 C29 C34 C35 -2.04(18) . . . . ?
C28 C29 C30 C31 -179.32(11) . . . . ?
C28 C42 C41 C40 175.74(11) . . . . ?
C22 C21 C28 C29 -177.98(10) . . . . ?
C22 C21 C28 C42 -2.97(18) . . . . ?
C22 C21 C20 C15 41.96(14) . . . . ?
C22 C21 C20 C19 -133.13(11) . . . . ?
C22 C27 C26 C25 3.08(17) . . . . ?
C22 C23 C24 C25 0.43(18) . . . . ?
C1 C14 C15 C20 125.54(12) . . . . ?
C1 C14 C15 C16 -59.66(17) . . . . ?
C1 C14 C27 C22 -123.31(12) . . . . ?
C1 C14 C27 C26 61.48(16) . . . . ?
C1 C2 C3 C4 -179.68(11) . . . . ?
C1 C13 C12 C11 -178.50(12) . . . . ?
C27 C14 C15 C20 -47.77(13) . . . . ?
C27 C14 C15 C16 127.03(12) . . . . ?
C27 C14 C1 C2 -5.39(18) . . . . ?
C27 C14 C1 C13 173.73(11) . . . . ?
C27 C22 C23 C24 3.03(17) . . . . ?
C27 C26 C25 C24 0.41(18) . . . . ?
C7 C8 C13 C1 2.30(13) . . . . ?
C7 C8 C13 C12 -174.67(10) . . . . ?
C7 C8 C9 C10 176.09(12) . . . . ?
C7 C2 C3 C4 3.91(17) . . . . ?
C7 C6 C5 C4 2.47(18) . . . . ?
C20 C21 C28 C29 2.69(17) . . . . ?
C20 C21 C28 C42 177.71(10) . . . . ?
C20 C21 C22 C27 -39.61(13) . . . . ?
C20 C21 C22 C23 134.02(11) . . . . ?
C20 C15 C16 C17 -2.30(17) . . . . ?
C20 C19 C18 C17 -0.50(18) . . . . ?
C19 C18 C17 C16 0.48(18) . . . . ?
C29 C28 C42 C37 -64.39(14) . . . . ?
C29 C28 C42 C41 117.31(12) . . . . ?
C29 C34 C33 C32 2.91(19) . . . . ?
C29 C34 C35 C36 -33.2(2) . . . . ?
C29 C30 C31 C32 1.28(19) . . . . ?
C34 C29 C30 C31 -0.30(18) . . . . ?
C34 C33 C32 C31 -2.0(2) . . . . ?
C8 C7 C2 C1 -4.88(13) . . . . ?
C8 C7 C2 C3 172.36(10) . . . . ?
C8 C7 C6 C5 -174.81(12) . . . . ?
C8 C13 C12 C11 -2.43(17) . . . . ?
C8 C9 C10 C11 -1.95(19) . . . . ?
C37 C42 C41 C40 -2.58(18) . . . . ?
C37 C36 C35 C34 0.1(2) . . . . ?
C37 C38 C39 C40 0.58(19) . . . . ?
C16 C15 C20 C21 -173.04(10) . . . . ?
C16 C15 C20 C19 2.26(17) . . . . ?
C2 C1 C13 C8 -5.06(12) . . . . ?
C2 C1 C13 C12 171.29(12) . . . . ?
C2 C7 C8 C13 1.62(13) . . . . ?
C2 C7 C8 C9 -174.51(12) . . . . ?
C2 C7 C6 C5 0.99(18) . . . . ?
C2 C3 C4 C5 -0.57(18) . . . . ?
C26 C25 C24 C23 -2.19(19) . . . . ?
C42 C28 C29 C34 62.21(14) . . . . ?
C42 C28 C29 C30 -118.79(12) . . . . ?
C42 C37 C36 C35 31.16(19) . . . . ?
C42 C37 C38 C39 -3.79(18) . . . . ?
C42 C41 C40 C39 -0.67(19) . . . . ?
C23 C22 C27 C14 179.77(10) . . . . ?
C23 C22 C27 C26 -4.76(16) . . . . ?
C3 C4 C5 C6 -2.71(19) . . . . ?
C36 C37 C42 C28 5.95(17) . . . . ?
C36 C37 C42 C41 -175.74(11) . . . . ?
C36 C37 C38 C39 176.65(11) . . . . ?
C13 C1 C2 C7 6.05(12) . . . . ?
C13 C1 C2 C3 -170.63(12) . . . . ?
C13 C8 C9 C10 0.40(18) . . . . ?
C13 C12 C11 C10 0.94(19) . . . . ?
C6 C7 C8 C13 177.85(12) . . . . ?
C6 C7 C8 C9 1.7(2) . . . . ?
C6 C7 C2 C1 178.58(10) . . . . ?
C6 C7 C2 C3 -4.19(17) . . . . ?
C33 C34 C35 C36 147.52(13) . . . . ?
C35 C34 C33 C32 -177.77(12) . . . . ?
C30 C29 C34 C33 -1.75(17) . . . . ?
C30 C29 C34 C35 178.96(11) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?
C38 C37 C42 C28 -173.60(10) . . . . ?
C38 C37 C42 C41 4.72(17) . . . . ?
C38 C37 C36 C35 -149.30(13) . . . . ?
C38 C39 C40 C41 1.7(2) . . . . ?
C12 C11 C10 C9 1.3(2) . . . . ?
C9 C8 C13 C1 178.78(11) . . . . ?
C9 C8 C13 C12 1.80(17) . . . . ?

_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 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.500
