# Supplementary Information (SI) for Chemical Science.
# 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_ksk-kc93_auto
_database_code_depnum_ccdc_archive 'CCDC 2237255'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
(S)-(2,3,4,5,6-pentamethylphenyl)(2-phenyl-3-(4-phenylpiperazin-1-yl)cyclopent-1-en-1-yl)methanone
_chemical_formula_moiety         'C33 H38 N2 O'
_chemical_formula_sum            'C33 H38 N2 O'
_chemical_formula_weight         478.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.8634(3)
_cell_length_b                   23.6728(7)
_cell_length_c                   8.7931(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.616(3)
_cell_angle_gamma                90
_cell_volume                     2639.99(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25113
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.3140
_cell_measurement_theta_min      3.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       'crystallised from DCM'
_exptl_crystal_recrystallization_method 'not needed'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.424
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 109.00   0.50    0.42    --   41.33  68.00-160.00  184
  2  ω    -26.00  66.00   0.50    0.42    --   41.33 -68.00  66.00  184
  3  ω    -83.00 -14.00   0.50    2.00    --  -82.50  68.00-160.00  138
  4  ω   -150.00 -58.00   0.50    2.00    --  -82.50 -68.00  66.00  184
  5  ω     29.00  83.00   0.50    2.00    --   96.67 -68.00  66.00  108
  6  ω     73.00 165.00   0.50    2.00    --   96.67  68.00-160.00  184
  7  ω    -37.00  27.00   0.50    0.42    --  -41.33  32.00  30.00  128
  8  ω   -109.00 -17.00   0.50    0.42    --  -41.33 -68.00  66.00  184
  9  ω    -28.00  30.00   0.50    0.42    --  -41.33  21.00 -60.00  116
 10  ω    -28.00  30.00   0.50    0.42    --  -41.33  21.00  30.00  116
 11  ω    -28.00  30.00   0.50    0.42    --  -41.33  21.00 -30.00  116
 12  ω    -65.00  27.00   0.50    0.42    --  -41.33  68.00-160.00  184
 13  ω     18.00  80.00   0.50    0.42    --   41.33-104.00 150.00  124
 14  ω    -30.00  28.00   0.50    0.42    --   41.33 -21.00  60.00  116
 15  ω    -34.00  24.00   0.50    0.42    --   41.33 -11.00-120.00  116
 16  ω   -101.00 -23.00   0.50    2.00    --  -82.50 145.00-150.00  156
 17  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00-150.00   64
 18  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00-120.00   54
 19  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 150.00   54
 20  ω     30.00 109.00   0.50    2.00    --   96.67-117.00  90.00  158
 21  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00  90.00   54
 22  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00 -60.00   78
 23  ω     99.00 164.00   0.50    2.00    --   96.67 117.00 150.00  130
 24  ω     73.00 165.00   0.50    2.00    --   96.67  68.00 150.00  184
 25  ω     82.00 167.00   0.50    2.00    --   96.67  25.00 150.00  170
 26  ω     73.00 165.00   0.50    2.00    --   96.67  68.00-180.00  184
 27  ω     29.00  83.00   0.50    2.00    --   96.67 -68.00  90.00  108
 28  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 -60.00   54
 29  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 120.00   54
 30  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00 120.00   78
 31  ω     75.00 164.00   0.50    2.00    --   96.67  59.00  90.00  178
 32  ω     83.00 164.00   0.50    2.00    --   96.67  33.00 -60.00  162
 33  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00   0.00   54
 34  ω     22.00 106.00   0.50    2.00    --   96.67 -96.00 -90.00  168
 35  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 -90.00   54
 36  ω   -109.00 -18.00   0.50    0.42    --  -41.33 -65.00   0.00  182
 37  ω   -110.00 -14.00   0.50    0.42    --  -41.33 -77.00 -90.00  192
 38  ω   -110.00 -14.00   0.50    0.42    --  -41.33 -77.00 -30.00  192
 39  ω    -79.00   4.00   0.50    0.42    --  -41.33 104.00-150.00  166
 40  ω     18.00  80.00   0.50    0.42    --   41.33-104.00  30.00  124
 41  ω     18.00 109.00   0.50    0.42    --   41.33  65.00 150.00  182
 42  ω     15.00 110.00   0.50    0.42    --   41.33  77.00-150.00  190
 43  ω     18.00 109.00   0.50    0.42    --   41.33  65.00   0.00  182
 44  ω     15.00 110.00   0.50    0.42    --   41.33  77.00  90.00  190
 45  ω     18.00 109.00   0.50    0.42    --   41.33  65.00 -90.00  182
 46  ω   -151.00 -55.00   0.50    2.00    --  -82.50 -77.00 -30.00  192
 47  ω   -151.00 -55.00   0.50    2.00    --  -82.50 -77.00 120.00  192
 48  ω   -151.00 -55.00   0.50    2.00    --  -82.50 -77.00   0.00  192
 49  ω   -151.00 -55.00   0.50    2.00    --  -82.50 -77.00 -90.00  192
 50  ω     30.00 109.00   0.50    2.00    --   96.67-117.00-120.00  158
 51  ω     75.00 164.00   0.50    2.00    --   96.67  59.00  30.00  178
 52  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00-180.00   54
 53  ω     44.00  70.00   0.50    2.00    --   96.67-145.00-120.00   52
 54  ω     80.00 163.00   0.50    2.00    --   96.67  42.00   0.00  166
 55  ω     29.00  83.00   0.50    2.00    --   96.67 -68.00 -90.00  108
 56  ω     75.00 164.00   0.50    2.00    --   96.67  59.00-120.00  178
 57  ω     30.00 109.00   0.50    2.00    --   96.67-117.00  30.00  158
 58  ω     75.00 164.00   0.50    2.00    --   96.67  59.00  60.00  178
 59  ω     70.00 165.00   0.50    2.00    --   96.67  77.00 -60.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1026369000
_diffrn_orient_matrix_UB_12      0.0342258000
_diffrn_orient_matrix_UB_13      0.0077287000
_diffrn_orient_matrix_UB_21      0.0319628000
_diffrn_orient_matrix_UB_22      -0.0369825000
_diffrn_orient_matrix_UB_23      -0.1286762000
_diffrn_orient_matrix_UB_31      -0.0566725000
_diffrn_orient_matrix_UB_32      0.0411924000
_diffrn_orient_matrix_UB_33      -0.1222340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          'not needed'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4252
_reflns_number_total             4821
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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 n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00145(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.075
_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)+(0.0492P)²+1.2661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          needed
_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.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b), C15(H15a,H15b), C16(H16a,H16b), C24(H24a,
 H24b), C23(H23a,H23b)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C32(H32), C35(H35), C30(H30), C34(H34), C26(H26), C29(H29),
 C33(H33), C28(H28), C27(H27)
2.d Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C9(H9a,H9b,H9c), C10(H10a,H10b,
 H10c), C13(H13a,H13b,H13c)
;
_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
O8 O 0.80038(9) 0.45416(5) 0.81545(14) 0.0400(3) Uani 1 1 d . . . . .
N17 N 0.37273(9) 0.23461(5) 0.51135(14) 0.0264(3) Uani 1 1 d . . . . .
N14 N 0.46647(9) 0.34053(5) 0.46086(15) 0.0265(3) Uani 1 1 d . . . . .
C25 C 0.67018(11) 0.37672(7) 0.36322(18) 0.0284(3) Uani 1 1 d . . . . .
C31 C 0.34268(12) 0.17715(6) 0.49583(17) 0.0273(3) Uani 1 1 d . . . . .
C20 C 0.49975(12) 0.39991(6) 0.47053(18) 0.0278(3) Uani 1 1 d . . . . .
H20 H 0.467880 0.419305 0.372772 0.033 Uiso 1 1 calc R U . . .
C21 C 0.61954(12) 0.40297(6) 0.48570(18) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.85916(12) 0.42270(6) 0.58687(18) 0.0289(3) Uani 1 1 d . . . . .
C18 C 0.48524(11) 0.24512(6) 0.56181(18) 0.0281(3) Uani 1 1 d . . . . .
H18A H 0.524832 0.233950 0.479227 0.034 Uiso 1 1 calc R U . . .
H18B H 0.511182 0.222081 0.654345 0.034 Uiso 1 1 calc R U . . .
C19 C 0.50378(12) 0.30716(6) 0.59920(18) 0.0284(3) Uani 1 1 d . . . . .
H19A H 0.465349 0.318317 0.683086 0.034 Uiso 1 1 calc R U . . .
H19B H 0.579899 0.314096 0.634359 0.034 Uiso 1 1 calc R U . . .
C6 C 0.87102(11) 0.45694(7) 0.46130(18) 0.0297(3) Uani 1 1 d . . . . .
C15 C 0.35252(11) 0.33344(6) 0.42021(18) 0.0271(3) Uani 1 1 d . . . . .
H15A H 0.325367 0.357104 0.329407 0.033 Uiso 1 1 calc R U . . .
H15B H 0.318106 0.345848 0.507180 0.033 Uiso 1 1 calc R U . . .
C16 C 0.32647(11) 0.27186(6) 0.38367(17) 0.0274(3) Uani 1 1 d . . . . .
H16A H 0.248960 0.266922 0.363766 0.033 Uiso 1 1 calc R U . . .
H16B H 0.353736 0.260991 0.288971 0.033 Uiso 1 1 calc R U . . .
C22 C 0.66316(12) 0.42779(6) 0.61873(18) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.77657(12) 0.43689(6) 0.68258(19) 0.0297(3) Uani 1 1 d . . . . .
C36 C 0.41604(13) 0.13330(7) 0.51579(18) 0.0316(4) Uani 1 1 d . . . . .
H36 H 0.489232 0.141827 0.533439 0.038 Uiso 1 1 calc R U . . .
C32 C 0.23554(13) 0.16260(7) 0.4670(2) 0.0351(4) Uani 1 1 d . . . . .
H32 H 0.183677 0.191536 0.451799 0.042 Uiso 1 1 calc R U . . .
C24 C 0.47500(12) 0.43527(7) 0.6084(2) 0.0322(4) Uani 1 1 d . . . . .
H24A H 0.441954 0.471661 0.571978 0.039 Uiso 1 1 calc R U . . .
H24B H 0.426238 0.414478 0.664322 0.039 Uiso 1 1 calc R U . . .
C11 C 0.81133(13) 0.51181(7) 0.4345(2) 0.0349(4) Uani 1 1 d . . . . .
H11A H 0.769479 0.517596 0.516650 0.052 Uiso 1 1 calc R U . . .
H11B H 0.764383 0.510448 0.334575 0.052 Uiso 1 1 calc R U . . .
H11C H 0.861324 0.543068 0.434823 0.052 Uiso 1 1 calc R U . . .
C35 C 0.38346(14) 0.07733(7) 0.51018(19) 0.0352(4) Uani 1 1 d . . . . .
H35 H 0.434840 0.048149 0.525491 0.042 Uiso 1 1 calc R U . . .
C2 C 0.91996(12) 0.37404(7) 0.6233(2) 0.0348(4) Uani 1 1 d . . . . .
C30 C 0.67032(13) 0.40403(8) 0.22357(19) 0.0345(4) Uani 1 1 d . . . . .
H30 H 0.637968 0.440058 0.206211 0.041 Uiso 1 1 calc R U . . .
C5 C 0.93957(12) 0.43908(8) 0.36194(19) 0.0342(4) Uani 1 1 d . . . . .
C3 C 0.98868(13) 0.35669(7) 0.5246(2) 0.0386(4) Uani 1 1 d . . . . .
C23 C 0.58091(12) 0.44539(7) 0.7139(2) 0.0341(4) Uani 1 1 d . . . . .
H23A H 0.589234 0.485705 0.743352 0.041 Uiso 1 1 calc R U . . .
H23B H 0.586474 0.422270 0.808759 0.041 Uiso 1 1 calc R U . . .
C34 C 0.27797(14) 0.06327(7) 0.4828(2) 0.0386(4) Uani 1 1 d . . . . .
H34 H 0.256214 0.024875 0.479441 0.046 Uiso 1 1 calc R U . . .
C4 C 0.99389(12) 0.38801(8) 0.3907(2) 0.0390(4) Uani 1 1 d . . . . .
C26 C 0.71445(14) 0.32314(7) 0.3831(2) 0.0387(4) Uani 1 1 d . . . . .
H26 H 0.714217 0.303574 0.477376 0.046 Uiso 1 1 calc R U . . .
C29 C 0.71749(14) 0.37910(9) 0.1085(2) 0.0431(5) Uani 1 1 d . . . . .
H29 H 0.719770 0.398764 0.014891 0.052 Uiso 1 1 calc R U . . .
C33 C 0.20446(14) 0.10658(7) 0.4604(2) 0.0409(4) Uani 1 1 d . . . . .
H33 H 0.131462 0.097641 0.440151 0.049 Uiso 1 1 calc R U . . .
C28 C 0.76084(14) 0.32579(9) 0.1308(2) 0.0472(5) Uani 1 1 d . . . . .
H28 H 0.791985 0.308366 0.052094 0.057 Uiso 1 1 calc R U . . .
C12 C 0.95201(14) 0.47403(9) 0.2226(2) 0.0452(5) Uani 1 1 d . . . . .
H12A H 0.911316 0.456871 0.129981 0.068 Uiso 1 1 calc R U . . .
H12B H 1.026649 0.475513 0.212316 0.068 Uiso 1 1 calc R U . . .
H12C H 0.926151 0.512410 0.235137 0.068 Uiso 1 1 calc R U . . .
C27 C 0.75869(16) 0.29803(9) 0.2677(2) 0.0493(5) Uani 1 1 d . . . . .
H27 H 0.787971 0.261214 0.282885 0.059 Uiso 1 1 calc R U . . .
C9 C 0.90811(16) 0.34008(8) 0.7652(3) 0.0512(5) Uani 1 1 d . . . . .
H9A H 0.960693 0.352603 0.852441 0.077 Uiso 1 1 calc R U . . .
H9B H 0.918748 0.299923 0.745504 0.077 Uiso 1 1 calc R U . . .
H9C H 0.837230 0.345726 0.789563 0.077 Uiso 1 1 calc R U . . .
C10 C 1.05529(16) 0.30362(9) 0.5610(3) 0.0549(5) Uani 1 1 d . . . . .
H10A H 1.062928 0.295326 0.671523 0.082 Uiso 1 1 calc R U . . .
H10B H 1.125084 0.309672 0.533108 0.082 Uiso 1 1 calc R U . . .
H10C H 1.020693 0.271756 0.501872 0.082 Uiso 1 1 calc R U . . .
C13 C 1.05950(16) 0.36708(11) 0.2743(3) 0.0579(6) Uani 1 1 d . . . . .
H13A H 1.020514 0.372756 0.169768 0.087 Uiso 1 1 calc R U . . .
H13B H 1.074512 0.326777 0.291291 0.087 Uiso 1 1 calc R U . . .
H13C H 1.125928 0.388177 0.286537 0.087 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
O8 C7 1.227(2) . ?
N17 C31 1.4144(19) . ?
N17 C18 1.4625(18) . ?
N17 C16 1.4726(19) . ?
N14 C20 1.4677(19) . ?
N14 C19 1.4626(19) . ?
N14 C15 1.4593(18) . ?
C25 C21 1.485(2) . ?
C25 C30 1.388(2) . ?
C25 C26 1.389(2) . ?
C31 C36 1.394(2) . ?
C31 C32 1.402(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.526(2) . ?
C20 C24 1.550(2) . ?
C21 C22 1.345(2) . ?
C1 C6 1.399(2) . ?
C1 C7 1.500(2) . ?
C1 C2 1.399(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.515(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C6 C11 1.507(2) . ?
C6 C5 1.406(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C22 C7 1.489(2) . ?
C22 C23 1.513(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.534(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.379(2) . ?
C2 C3 1.400(2) . ?
C2 C9 1.513(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(3) . ?
C5 C4 1.398(3) . ?
C5 C12 1.509(3) . ?
C3 C4 1.403(3) . ?
C3 C10 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.386(3) . ?
C4 C13 1.514(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(3) . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.376(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C27 H27 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C31 N17 C18 115.69(12) . . ?
C31 N17 C16 115.67(12) . . ?
C18 N17 C16 112.51(12) . . ?
C19 N14 C20 114.65(12) . . ?
C15 N14 C20 113.31(11) . . ?
C15 N14 C19 108.56(12) . . ?
C30 C25 C21 120.82(14) . . ?
C30 C25 C26 118.39(15) . . ?
C26 C25 C21 120.73(14) . . ?
C36 C31 N17 122.39(14) . . ?
C36 C31 C32 117.64(14) . . ?
C32 C31 N17 119.89(14) . . ?
N14 C20 H20 108.4 . . ?
N14 C20 C21 109.33(12) . . ?
N14 C20 C24 117.81(13) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C24 104.03(12) . . ?
C24 C20 H20 108.4 . . ?
C25 C21 C20 118.40(13) . . ?
C22 C21 C25 130.07(14) . . ?
C22 C21 C20 111.42(13) . . ?
C6 C1 C7 119.61(14) . . ?
C6 C1 C2 121.84(15) . . ?
C2 C1 C7 118.51(14) . . ?
N17 C18 H18A 109.7 . . ?
N17 C18 H18B 109.7 . . ?
N17 C18 C19 110.03(12) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
N14 C19 C18 108.98(12) . . ?
N14 C19 H19A 109.9 . . ?
N14 C19 H19B 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C1 C6 C11 120.20(14) . . ?
C1 C6 C5 118.61(15) . . ?
C5 C6 C11 121.19(15) . . ?
N14 C15 H15A 109.7 . . ?
N14 C15 H15B 109.7 . . ?
N14 C15 C16 109.84(12) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N17 C16 C15 111.52(12) . . ?
N17 C16 H16A 109.3 . . ?
N17 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C21 C22 C7 129.16(14) . . ?
C21 C22 C23 111.88(13) . . ?
C7 C22 C23 118.89(14) . . ?
O8 C7 C1 121.42(14) . . ?
O8 C7 C22 118.71(14) . . ?
C22 C7 C1 119.82(14) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.82(15) . . ?
C35 C36 H36 119.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.77(15) . . ?
C33 C32 H32 119.6 . . ?
C20 C24 H24A 110.5 . . ?
C20 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 C20 106.25(12) . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.28(16) . . ?
C34 C35 H35 119.4 . . ?
C1 C2 C3 119.09(16) . . ?
C1 C2 C9 119.79(16) . . ?
C3 C2 C9 121.09(16) . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.65(17) . . ?
C29 C30 H30 119.7 . . ?
C6 C5 C12 120.15(16) . . ?
C4 C5 C6 119.60(16) . . ?
C4 C5 C12 120.22(16) . . ?
C2 C3 C4 119.29(15) . . ?
C2 C3 C10 120.16(17) . . ?
C4 C3 C10 120.54(17) . . ?
C22 C23 C24 104.78(13) . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.31(16) . . ?
C33 C34 H34 120.8 . . ?
C5 C4 C3 121.08(16) . . ?
C5 C4 C13 118.61(18) . . ?
C3 C4 C13 120.31(17) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.80(17) . . ?
C27 C26 H26 119.6 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.85(17) . . ?
C28 C29 H29 120.1 . . ?
C32 C33 C34 121.17(16) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.64(17) . . ?
C27 C28 H28 120.2 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.61(18) . . ?
C28 C27 H27 119.7 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
N17 C31 C36 C35 175.53(15) . . . . ?
N17 C31 C32 C33 -176.20(16) . . . . ?
N17 C18 C19 N14 -60.12(16) . . . . ?
N14 C20 C21 C25 57.89(17) . . . . ?
N14 C20 C21 C22 -118.79(14) . . . . ?
N14 C20 C24 C23 108.91(15) . . . . ?
N14 C15 C16 N17 54.85(16) . . . . ?
C25 C21 C22 C7 0.7(3) . . . . ?
C25 C21 C22 C23 -176.25(15) . . . . ?
C25 C30 C29 C28 2.6(2) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C31 N17 C18 C19 -170.55(12) . . . . ?
C31 N17 C16 C15 172.91(12) . . . . ?
C31 C36 C35 C34 0.8(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C20 N14 C19 C18 -167.49(12) . . . . ?
C20 N14 C15 C16 169.55(12) . . . . ?
C20 C21 C22 C7 176.86(14) . . . . ?
C20 C21 C22 C23 -0.05(18) . . . . ?
C20 C24 C23 C22 12.30(17) . . . . ?
C21 C25 C30 C29 -179.65(14) . . . . ?
C21 C25 C26 C27 178.05(16) . . . . ?
C21 C20 C24 C23 -12.26(16) . . . . ?
C21 C22 C7 O8 -170.91(16) . . . . ?
C21 C22 C7 C1 6.6(2) . . . . ?
C21 C22 C23 C24 -7.91(18) . . . . ?
C1 C6 C5 C4 -0.1(2) . . . . ?
C1 C6 C5 C12 178.21(14) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C10 -179.61(16) . . . . ?
C18 N17 C31 C36 -4.7(2) . . . . ?
C18 N17 C31 C32 172.02(14) . . . . ?
C18 N17 C16 C15 -51.06(16) . . . . ?
C19 N14 C20 C21 64.33(16) . . . . ?
C19 N14 C20 C24 -54.06(17) . . . . ?
C19 N14 C15 C16 -61.86(15) . . . . ?
C6 C1 C7 O8 -110.36(18) . . . . ?
C6 C1 C7 C22 72.22(19) . . . . ?
C6 C1 C2 C3 -5.1(2) . . . . ?
C6 C1 C2 C9 176.82(15) . . . . ?
C6 C5 C4 C3 -5.8(2) . . . . ?
C6 C5 C4 C13 174.53(15) . . . . ?
C15 N14 C20 C21 -170.28(12) . . . . ?
C15 N14 C20 C24 71.33(17) . . . . ?
C15 N14 C19 C18 64.68(15) . . . . ?
C16 N17 C31 C36 129.93(15) . . . . ?
C16 N17 C31 C32 -53.36(19) . . . . ?
C16 N17 C18 C19 53.42(16) . . . . ?
C7 C1 C6 C11 7.9(2) . . . . ?
C7 C1 C6 C5 -172.19(14) . . . . ?
C7 C1 C2 C3 172.66(14) . . . . ?
C7 C1 C2 C9 -5.4(2) . . . . ?
C7 C22 C23 C24 174.83(13) . . . . ?
C36 C31 C32 C33 0.7(2) . . . . ?
C36 C35 C34 C33 0.2(3) . . . . ?
C32 C31 C36 C35 -1.3(2) . . . . ?
C24 C20 C21 C25 -175.43(13) . . . . ?
C24 C20 C21 C22 7.88(17) . . . . ?
C11 C6 C5 C4 179.81(14) . . . . ?
C11 C6 C5 C12 -1.9(2) . . . . ?
C35 C34 C33 C32 -0.8(3) . . . . ?
C2 C1 C6 C11 -174.32(14) . . . . ?
C2 C1 C6 C5 5.5(2) . . . . ?
C2 C1 C7 O8 71.8(2) . . . . ?
C2 C1 C7 C22 -105.59(17) . . . . ?
C2 C3 C4 C5 6.3(2) . . . . ?
C2 C3 C4 C13 -174.08(16) . . . . ?
C30 C25 C21 C20 78.67(18) . . . . ?
C30 C25 C21 C22 -105.4(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C30 C29 C28 C27 -1.1(3) . . . . ?
C23 C22 C7 O8 5.8(2) . . . . ?
C23 C22 C7 C1 -176.69(14) . . . . ?
C26 C25 C21 C20 -98.46(18) . . . . ?
C26 C25 C21 C22 77.5(2) . . . . ?
C26 C25 C30 C29 -2.5(2) . . . . ?
C29 C28 C27 C26 -0.5(3) . . . . ?
C12 C5 C4 C3 175.90(15) . . . . ?
C12 C5 C4 C13 -3.7(2) . . . . ?
C9 C2 C3 C4 177.21(16) . . . . ?
C9 C2 C3 C10 -1.6(3) . . . . ?
C10 C3 C4 C5 -174.95(16) . . . . ?
C10 C3 C4 C13 4.7(3) . . . . ?

_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 1.756
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_bipkskkc145-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2237272'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(2,3,4,5,6-pentamethylphenyl)(2-phenylcyclopent-1-en-1-yl)methanone
_chemical_formula_moiety         'C23 H26 O'
_chemical_formula_sum            'C23 H26 O'
_chemical_formula_weight         318.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O H'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.03845(7)
_cell_length_b                   13.58231(12)
_cell_length_c                   16.53779(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1805.61(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21321
_cell_measurement_temperature    100.4(9)
_cell_measurement_theta_max      68.0490
_cell_measurement_theta_min      2.6570
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_preparation       'Crystallised by  Hexane in dichloromethane'
_exptl_crystal_recrystallization_method 
'Dissolved in DCM and dropwise added in hexane'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.190
_diffrn_reflns_theta_min         4.212
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.4(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00 -90.00  122
  2  ω    105.00 170.00   0.50    0.20    --   96.67  96.00 -30.00  130
  3  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00  30.00  118
  4  ω    -27.00  62.00   0.50    0.20    --   40.33 -60.00   4.00  178
  5  ω    -27.00  64.00   0.50    0.20    --   40.33 -64.00 -90.00  182
  6  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -90.00   54
  7  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -90.00  108
  8  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00-120.00  108
  9  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-150.00   54
 10  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00   0.00  108
 11  ω     29.00  70.00   0.50    0.20    --   96.67 -60.00   4.00   82
 12  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00 120.00  154
 13  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 120.00   54
 14  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  90.00   54
 15  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00  60.00   78
 16  ω     27.00 127.00   0.50    0.20    --   96.67 -87.00   0.00  200
 17  ω     44.00 127.00   0.50    0.20    --   96.67-145.00 -30.00  166
 18  ω     30.00 109.00   0.50    0.20    --   96.67-117.00-120.00  158
 19  ω     44.00 127.00   0.50    0.20    --   96.67-145.00-120.00  166
 20  ω     30.00 109.00   0.50    0.20    --   96.67-117.00 -30.00  158
 21  ω     44.00 127.00   0.50    0.20    --   96.67-145.00  90.00  166
 22  ω     30.00 109.00   0.50    0.20    --   96.67-117.00  90.00  158
 23  ω     30.00 109.00   0.50    0.20    --   96.67-117.00  30.00  158
 24  ω     22.00 106.00   0.50    0.20    --   96.67 -96.00  90.00  168
 25  ω     30.00 109.00   0.50    0.20    --   96.67-117.00   0.00  158
 26  ω     22.00 106.00   0.50    0.20    --   96.67 -96.00-120.00  168
 27  ω     18.00  79.00   0.50    0.20    --   40.33-104.00-180.00  122
 28  ω     41.00  99.00   0.50    0.20    --   40.33-138.00  30.00  116
 29  ω     18.00  79.00   0.50    0.20    --   40.33-104.00-120.00  122
 30  ω    -70.00 -14.00   0.50    0.20    --  -82.50  60.00 144.00  112
 31  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  30.00   64
 32  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -30.00   64
 33  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00-150.00   64
 34  ω    -63.00  27.00   0.50    0.20    --  -40.33  64.00-120.00  180
 35  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -90.00  118
 36  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -30.00  122
 37  ω    -62.00  28.00   0.50    0.20    --  -40.33  60.00 144.00  180
 38  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00 -60.00  182
 39  ω   -107.00 -18.00   0.50    0.20    --  -40.33 -60.00   4.00  178
 40  ω   -151.00 -61.00   0.50    0.20    --  -82.50 -59.00  60.00  180
 41  ω   -151.00 -60.00   0.50    0.20    --  -82.50 -60.00   4.00  182
 42  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00-150.00  172
 43  ω     12.00  43.00   0.50    0.20    --   40.33  81.00 -71.28   62
 44  ω      8.00  35.00   0.50    0.20    --   40.33  93.00-140.12   54
 45  ω      9.00  43.00   0.50    0.20    --   40.33  89.00-147.79   68
 46  ω      9.00  43.00   0.50    0.20    --   40.33  89.00  11.52   68
 47  ω     11.00  43.00   0.50    0.20    --   40.33  84.00  42.67   64
 48  ω      8.00  35.00   0.50    0.20    --   40.33  93.00  82.87   54
 49  ω     13.00  43.00   0.50    0.20    --   40.33  79.00 177.69   60
 50  ω     19.00 108.00   0.50    0.20    --   40.33  60.00 144.00  178
 51  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  90.00  190
 52  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 -60.00  190
 53  ω     21.00 107.00   0.50    0.20    --   40.33  50.00-150.00  172
 54  ω     73.00 165.00   0.50    0.20    --   96.67  68.00   0.00  184
 55  ω     83.00 164.00   0.50    0.20    --   96.67  33.00 -90.00  162
 56  ω     83.00 164.00   0.50    0.20    --   96.67  33.00-120.00  162
 57  ω     82.00 167.00   0.50    0.20    --   96.67  25.00  60.00  170
 58  ω     78.00 163.00   0.50    0.20    --   96.67  50.00  90.00  170
 59  ω     75.00 164.00   0.50    0.20    --   96.67  60.00 144.00  178
 60  ω     78.00 163.00   0.50    0.20    --   96.67  50.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1164594000
_diffrn_orient_matrix_UB_12      0.0876756000
_diffrn_orient_matrix_UB_13      0.0168923000
_diffrn_orient_matrix_UB_21      0.1233601000
_diffrn_orient_matrix_UB_22      0.0392009000
_diffrn_orient_matrix_UB_23      0.0636289000
_diffrn_orient_matrix_UB_31      0.0892055000
_diffrn_orient_matrix_UB_32      0.0603198000
_diffrn_orient_matrix_UB_33      -0.0659055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          no
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3224
_reflns_number_total             3295
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(17)
_refine_ls_extinction_coef       0.0037(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.027
_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)+(0.0598P)²+0.3344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          no
_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.a Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C17(H17), C16(H16), C19(H19)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C9(H9a,H9b,H9c), C12(H12a,H12b,
 H12c), C11(H11a,H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O8 O 0.0718(2) 0.42663(11) 0.06610(8) 0.0284(4) Uani 1 1 d . . . . .
C7 C 0.1029(2) 0.36011(15) 0.11423(11) 0.0201(4) Uani 1 1 d . . . . .
C2 C -0.0159(2) 0.33424(14) 0.25325(12) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.1036(2) 0.37911(13) 0.20400(11) 0.0181(4) Uani 1 1 d . . . . .
C14 C 0.2347(2) 0.16370(14) 0.20675(11) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.2398(2) 0.44816(13) 0.32160(12) 0.0201(4) Uani 1 1 d . . . . .
C4 C 0.1298(2) 0.39646(14) 0.37154(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C -0.0009(2) 0.34150(14) 0.33759(11) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.3606(2) 0.21862(15) 0.24368(12) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.424078 0.264036 0.212752 0.026 Uiso 1 1 calc R U . . .
C6 C 0.2284(3) 0.43858(14) 0.23721(12) 0.0202(4) Uani 1 1 d . . . . .
C18 C 0.1805(3) 0.08299(15) 0.33442(12) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.119316 0.036498 0.365370 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1901(2) 0.17855(14) 0.12064(11) 0.0200(4) Uani 1 1 d . . . . .
C21 C 0.1389(2) 0.26070(14) 0.08242(11) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.3017(3) 0.14028(17) 0.37097(12) 0.0281(5) Uani 1 1 d . . . . .
H17 H 0.322158 0.133862 0.427294 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3929(3) 0.20677(15) 0.32574(12) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.478047 0.244491 0.350817 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1236(3) 0.28818(17) 0.39107(12) 0.0285(5) Uani 1 1 d . . . . .
H10A H -0.202891 0.335578 0.413702 0.043 Uiso 1 1 calc R U . . .
H10B H -0.063882 0.255370 0.435134 0.043 Uiso 1 1 calc R U . . .
H10C H -0.183815 0.238978 0.359078 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1519(3) 0.39617(17) 0.46261(12) 0.0265(5) Uani 1 1 d . . . . .
H13A H 0.250039 0.435283 0.476938 0.040 Uiso 1 1 calc R U . . .
H13B H 0.166922 0.328362 0.481494 0.040 Uiso 1 1 calc R U . . .
H13C H 0.053128 0.424693 0.488238 0.040 Uiso 1 1 calc R U . . .
C9 C -0.1612(3) 0.27957(17) 0.21630(12) 0.0266(5) Uani 1 1 d . . . . .
H9A H -0.161524 0.289698 0.157630 0.040 Uiso 1 1 calc R U . . .
H9B H -0.265332 0.304485 0.239304 0.040 Uiso 1 1 calc R U . . .
H9C H -0.150745 0.209116 0.228034 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1153(3) 0.24214(15) -0.00767(11) 0.0226(4) Uani 1 1 d . . . . .
H22A H 0.210964 0.267228 -0.039250 0.027 Uiso 1 1 calc R U . . .
H22B H 0.011870 0.273199 -0.027789 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1488(3) 0.09386(15) 0.25222(12) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.067806 0.053319 0.226852 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1046(3) 0.12965(15) -0.01190(12) 0.0263(5) Uani 1 1 d . . . . .
H23A H -0.012622 0.107544 -0.009675 0.032 Uiso 1 1 calc R U . . .
H23B H 0.155626 0.104903 -0.062467 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3767(3) 0.51156(17) 0.35677(13) 0.0312(5) Uani 1 1 d . . . . .
H12A H 0.342271 0.536226 0.409878 0.047 Uiso 1 1 calc R U . . .
H12B H 0.398310 0.567265 0.320590 0.047 Uiso 1 1 calc R U . . .
H12C H 0.478247 0.472250 0.362602 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3553(3) 0.48852(16) 0.18365(12) 0.0284(5) Uani 1 1 d . . . . .
H11A H 0.342584 0.464926 0.127990 0.043 Uiso 1 1 calc R U . . .
H11B H 0.467504 0.473089 0.203039 0.043 Uiso 1 1 calc R U . . .
H11C H 0.338044 0.559923 0.185192 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2010(3) 0.09299(15) 0.06190(11) 0.0238(4) Uani 1 1 d . . . . .
H24A H 0.149043 0.033106 0.084840 0.029 Uiso 1 1 calc R U . . .
H24B H 0.318139 0.078336 0.047823 0.029 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
O8 C7 1.230(2) . ?
C7 C1 1.507(2) . ?
C7 C21 1.478(3) . ?
C2 C1 1.399(3) . ?
C2 C3 1.403(3) . ?
C2 C9 1.513(3) . ?
C1 C6 1.400(3) . ?
C14 C15 1.398(3) . ?
C14 C20 1.482(3) . ?
C14 C19 1.394(3) . ?
C5 C4 1.399(3) . ?
C5 C6 1.405(3) . ?
C5 C12 1.514(3) . ?
C4 C3 1.406(3) . ?
C4 C13 1.517(3) . ?
C3 C10 1.510(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C6 C11 1.512(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(3) . ?
C18 C19 1.391(3) . ?
C20 C21 1.347(3) . ?
C20 C24 1.517(3) . ?
C21 C22 1.523(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.532(3) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 C7 C1 120.84(17) . . ?
O8 C7 C21 118.72(16) . . ?
C21 C7 C1 120.44(16) . . ?
C1 C2 C3 119.28(18) . . ?
C1 C2 C9 120.57(16) . . ?
C3 C2 C9 120.14(17) . . ?
C2 C1 C7 119.78(17) . . ?
C2 C1 C6 120.98(17) . . ?
C6 C1 C7 119.19(17) . . ?
C15 C14 C20 121.48(17) . . ?
C19 C14 C15 119.10(17) . . ?
C19 C14 C20 119.42(18) . . ?
C4 C5 C6 119.92(17) . . ?
C4 C5 C12 121.23(17) . . ?
C6 C5 C12 118.81(18) . . ?
C5 C4 C3 120.21(16) . . ?
C5 C4 C13 120.88(18) . . ?
C3 C4 C13 118.89(17) . . ?
C2 C3 C4 119.90(17) . . ?
C2 C3 C10 119.49(18) . . ?
C4 C3 C10 120.60(16) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.99(18) . . ?
C16 C15 H15 120.0 . . ?
C1 C6 C5 119.34(18) . . ?
C1 C6 C11 120.82(17) . . ?
C5 C6 C11 119.78(18) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C14 C20 C24 119.80(17) . . ?
C21 C20 C14 129.61(18) . . ?
C21 C20 C24 110.59(17) . . ?
C7 C21 C22 118.38(17) . . ?
C20 C21 C7 130.51(17) . . ?
C20 C21 C22 111.10(17) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.25(18) . . ?
C16 C17 H17 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.26(19) . . ?
C17 C16 H16 119.9 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C21 C22 C23 102.52(16) . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.57(19) . . ?
C18 C19 H19 119.7 . . ?
C22 C23 H23A 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 C22 105.07(16) . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C24 C23 103.44(16) . . ?
C20 C24 H24A 111.1 . . ?
C20 C24 H24B 111.1 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
H24A C24 H24B 109.0 . . ?

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
O8 C7 C1 C2 114.0(2) . . . . ?
O8 C7 C1 C6 -68.5(3) . . . . ?
O8 C7 C21 C20 173.4(2) . . . . ?
O8 C7 C21 C22 -7.3(3) . . . . ?
C7 C1 C6 C5 -173.41(17) . . . . ?
C7 C1 C6 C11 3.7(3) . . . . ?
C7 C21 C22 C23 -161.34(17) . . . . ?
C2 C1 C6 C5 4.1(3) . . . . ?
C2 C1 C6 C11 -178.81(18) . . . . ?
C1 C7 C21 C20 -6.9(3) . . . . ?
C1 C7 C21 C22 172.38(17) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C1 C2 C3 C10 -176.38(18) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C20 C21 C7 -3.4(4) . . . . ?
C14 C20 C21 C22 177.26(19) . . . . ?
C14 C20 C24 C23 165.80(17) . . . . ?
C5 C4 C3 C2 3.3(3) . . . . ?
C5 C4 C3 C10 -177.98(18) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C11 -175.49(18) . . . . ?
C3 C2 C1 C7 171.41(17) . . . . ?
C3 C2 C1 C6 -6.0(3) . . . . ?
C15 C14 C20 C21 -58.0(3) . . . . ?
C15 C14 C20 C24 121.5(2) . . . . ?
C15 C14 C19 C18 3.9(3) . . . . ?
C6 C5 C4 C3 -5.3(3) . . . . ?
C6 C5 C4 C13 172.87(18) . . . . ?
C18 C17 C16 C15 1.8(3) . . . . ?
C20 C14 C15 C16 176.37(18) . . . . ?
C20 C14 C19 C18 -175.72(19) . . . . ?
C20 C21 C22 C23 18.1(2) . . . . ?
C21 C7 C1 C2 -65.7(2) . . . . ?
C21 C7 C1 C6 111.8(2) . . . . ?
C21 C20 C24 C23 -14.6(2) . . . . ?
C21 C22 C23 C24 -26.1(2) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
C13 C4 C3 C2 -174.91(18) . . . . ?
C13 C4 C3 C10 3.8(3) . . . . ?
C9 C2 C1 C7 -9.4(3) . . . . ?
C9 C2 C1 C6 173.14(18) . . . . ?
C9 C2 C3 C4 -176.88(18) . . . . ?
C9 C2 C3 C10 4.4(3) . . . . ?
C22 C23 C24 C20 25.1(2) . . . . ?
C19 C14 C15 C16 -3.3(3) . . . . ?
C19 C14 C20 C21 121.7(2) . . . . ?
C19 C14 C20 C24 -58.8(3) . . . . ?
C19 C18 C17 C16 -1.2(3) . . . . ?
C12 C5 C4 C3 177.21(18) . . . . ?
C12 C5 C4 C13 -4.6(3) . . . . ?
C12 C5 C6 C1 179.18(18) . . . . ?
C12 C5 C6 C11 2.0(3) . . . . ?
C24 C20 C21 C7 177.07(18) . . . . ?
C24 C20 C21 C22 -2.3(2) . . . . ?

_olex2_exptl_crystal_mounting_method Yes
_olex2_submission_original_sample_id KSK_KC145B2
_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 1.873
_oxdiff_exptl_absorpt_empirical_full_min 0.388
####################################################################### 
# 
# 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_ksk-kcpdt_auto
_database_code_depnum_ccdc_archive 'CCDC 2237269'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(S)-3-cyclopropyl-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropan-1-one
_chemical_formula_moiety         'C23 H28 O'
_chemical_formula_sum            'C23 H28 O'
_chemical_formula_weight         320.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.63527(13)
_cell_length_b                   10.05280(9)
_cell_length_c                   21.90982(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3664.00(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27928
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      68.0660
_cell_measurement_theta_min      2.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       'Hexane in DCM'
_exptl_crystal_recrystallization_method 'not needed'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.407
_diffrn_reflns_theta_min         4.035
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-150.00  190
  2  ω     17.00 108.00   0.50    0.20    --   40.33  64.00-180.00  182
  3  ω    100.00 167.00   0.50    0.50    --   96.67  87.00 -40.00  134
  4  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00-120.00  118
  5  ω    -26.00  47.00   0.50    0.20    --   40.33 -42.00 -31.00  146
  6  ω     24.00 107.00   0.50    0.20    --   40.33  42.00 121.00  166
  7  ω    105.00 170.00   0.50    0.50    --   96.67  96.00   0.00  130
  8  ω     73.00 165.00   0.50    0.50    --   96.67  68.00 -90.00  184
  9  ω     78.00 163.00   0.50    0.50    --   96.67  50.00-180.00  170
 10  ω     80.00 163.00   0.50    0.50    --   96.67  42.00-120.00  166
 11  ω     78.00 163.00   0.50    0.50    --   96.67  50.00  60.00  170
 12  ω     80.00 163.00   0.50    0.50    --   96.67  42.00 121.00  166
 13  ω     29.00  83.00   0.50    0.50    --   96.67 -68.00  90.00  108
 14  ω     29.00  68.00   0.50    0.50    --   96.67 -59.00   0.00   78
 15  ω     29.00  68.00   0.50    0.50    --   96.67 -59.00 -30.00   78
 16  ω     30.00  57.00   0.50    0.50    --   96.67 -50.00  90.00   54
 17  ω     29.00  68.00   0.50    0.50    --   96.67 -59.00 -90.00   78
 18  ω     30.00  57.00   0.50    0.50    --   96.67 -50.00 -90.00   54
 19  ω     30.00  57.00   0.50    0.50    --   96.67 -50.00-120.00   54
 20  ω     30.00  57.00   0.50    0.50    --   96.67 -50.00-180.00   54
 21  ω     29.00  83.00   0.50    0.50    --   96.67 -68.00-180.00  108
 22  ω     27.00 127.00   0.50    0.50    --   96.67 -87.00-158.00  200
 23  ω    -22.00  71.00   0.50    0.20    --   40.33 -87.00-158.00  186
 24  ω     41.00  99.00   0.50    0.20    --   40.33-138.00  60.00  116
 25  ω     44.00 127.00   0.50    0.50    --   96.67-145.00 120.00  166
 26  ω     26.00 108.00   0.50    0.50    --   96.67-104.00 111.00  164
 27  ω     18.00  79.00   0.50    0.20    --   40.33-104.00 111.00  122
 28  ω   -150.00 -66.00   0.50    0.50    --  -82.50 -42.00 -31.00  168
 29  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 30  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 31  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00   0.00  192
 32  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 33  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 34  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-180.00  192
 35  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00-150.00  172
 36  ω   -106.00 -24.00   0.50    0.20    --  -40.33 -42.00 -31.00  164
 37  ω    -56.00 -16.00   0.50    0.50    --  -82.50  50.00 150.00   80
 38  ω    -47.00 -15.00   0.50    0.50    --  -82.50  42.00 121.00   64
 39  ω    -47.00  27.00   0.50    0.20    --  -40.33  42.00 121.00  148
 40  ω    -71.00  30.00   0.50    0.20    --  -40.33  87.00 -40.00  202
 41  ω   -113.00 -12.00   0.50    0.50    --  -82.50  87.00 -40.00  202
 42  ω    -78.00   4.00   0.50    0.20    --  -40.33 104.00-146.00  164
 43  ω    -82.00 -11.00   0.50    0.50    --  -82.50 104.00-146.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133663000
_diffrn_orient_matrix_UB_12      -0.1405942000
_diffrn_orient_matrix_UB_13      0.0260046000
_diffrn_orient_matrix_UB_21      -0.0817336000
_diffrn_orient_matrix_UB_22      0.0442673000
_diffrn_orient_matrix_UB_23      0.0260980000
_diffrn_orient_matrix_UB_31      -0.0414871000
_diffrn_orient_matrix_UB_32      -0.0418961000
_diffrn_orient_matrix_UB_33      -0.0598753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          'not neded'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3154
_reflns_number_total             3335
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00090(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.050
_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)+(0.0647P)²+1.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          'not needed'
_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.a Ternary CH refined with riding coordinates:
 C17(H17), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C15(H15), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C21(H21a,H21b,
 H21c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O10 O 0.04435(6) 0.14186(10) 0.13916(5) 0.0295(3) Uani 1 1 d . . . . .
C2 C 0.19354(8) -0.04331(14) 0.09390(6) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.10454(9) -0.20834(14) 0.01467(6) 0.0256(3) Uani 1 1 d . . . . .
C20 C 0.24007(9) 0.04998(15) 0.13499(7) 0.0293(3) Uani 1 1 d . . . . .
H20A H 0.202394 0.103121 0.159239 0.044 Uiso 1 1 calc R U . . .
H20B H 0.273375 0.109172 0.110015 0.044 Uiso 1 1 calc R U . . .
H20C H 0.274571 -0.001912 0.162327 0.044 Uiso 1 1 calc R U . . .
C1 C 0.10936(8) -0.04951(13) 0.09730(6) 0.0223(3) Uani 1 1 d . . . . .
C12 C -0.12533(9) -0.13818(14) 0.25417(6) 0.0271(3) Uani 1 1 d . . . . .
H12 H -0.096913 -0.193523 0.281914 0.033 Uiso 1 1 calc R U . . .
C18 C -0.01611(9) 0.06193(15) 0.36752(7) 0.0292(3) Uani 1 1 d . . . . .
H18A H -0.031949 0.016216 0.405694 0.035 Uiso 1 1 calc R U . . .
H18B H -0.049464 0.140024 0.356726 0.035 Uiso 1 1 calc R U . . .
C22 C -0.02677(8) -0.12867(15) 0.06131(7) 0.0289(3) Uani 1 1 d . . . . .
H22A H -0.048697 -0.088091 0.024206 0.043 Uiso 1 1 calc R U . . .
H22B H -0.043823 -0.077052 0.096978 0.043 Uiso 1 1 calc R U . . .
H22C H -0.046620 -0.220100 0.064998 0.043 Uiso 1 1 calc R U . . .
C4 C 0.18892(9) -0.20673(14) 0.01214(6) 0.0259(3) Uani 1 1 d . . . . .
C16 C -0.13334(9) 0.05821(16) 0.19305(7) 0.0312(3) Uani 1 1 d . . . . .
H16 H -0.110523 0.138828 0.178503 0.037 Uiso 1 1 calc R U . . .
C11 C -0.08963(8) -0.02137(14) 0.23319(6) 0.0244(3) Uani 1 1 d . . . . .
C19 C 0.07209(8) 0.06676(15) 0.35191(7) 0.0286(3) Uani 1 1 d . . . . .
H19A H 0.092718 0.147704 0.331478 0.034 Uiso 1 1 calc R U . . .
H19B H 0.110239 0.023858 0.380461 0.034 Uiso 1 1 calc R U . . .
C3 C 0.23309(8) -0.12387(14) 0.05132(6) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.06662(8) 0.02763(14) 0.14648(6) 0.0237(3) Uani 1 1 d . . . . .
C23 C 0.05659(10) -0.29469(17) -0.02852(7) 0.0351(4) Uani 1 1 d . . . . .
H23A H 0.076350 -0.282168 -0.070263 0.053 Uiso 1 1 calc R U . . .
H23B H -0.000284 -0.269638 -0.026485 0.053 Uiso 1 1 calc R U . . .
H23C H 0.062604 -0.388247 -0.016810 0.053 Uiso 1 1 calc R U . . .
C6 C 0.06430(8) -0.12985(13) 0.05783(6) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.01598(8) -0.02177(15) 0.31635(6) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.020357 -0.119321 0.324650 0.031 Uiso 1 1 calc R U . . .
C15 C -0.20989(9) 0.02129(16) 0.17397(7) 0.0325(4) Uani 1 1 d . . . . .
H15 H -0.238736 0.076579 0.146456 0.039 Uiso 1 1 calc R U . . .
C21 C 0.32397(9) -0.12328(19) 0.04843(8) 0.0391(4) Uani 1 1 d . . . . .
H21A H 0.341291 -0.098047 0.007272 0.059 Uiso 1 1 calc R U . . .
H21B H 0.344371 -0.212281 0.058089 0.059 Uiso 1 1 calc R U . . .
H21C H 0.345114 -0.059147 0.078040 0.059 Uiso 1 1 calc R U . . .
C13 C -0.20183(9) -0.17490(15) 0.23514(7) 0.0296(3) Uani 1 1 d . . . . .
H13 H -0.225150 -0.254962 0.249877 0.036 Uiso 1 1 calc R U . . .
C8 C 0.05696(8) -0.04426(14) 0.20672(6) 0.0260(3) Uani 1 1 d . . . . .
H8A H 0.110007 -0.047390 0.227150 0.031 Uiso 1 1 calc R U . . .
H8B H 0.040652 -0.137131 0.198194 0.031 Uiso 1 1 calc R U . . .
C9 C -0.00441(8) 0.01702(14) 0.25147(6) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.000100 0.115985 0.248349 0.030 Uiso 1 1 calc R U . . .
C24 C 0.23323(10) -0.29486(17) -0.03279(7) 0.0367(4) Uani 1 1 d . . . . .
H24A H 0.194271 -0.345619 -0.056941 0.055 Uiso 1 1 calc R U . . .
H24B H 0.268194 -0.356398 -0.010461 0.055 Uiso 1 1 calc R U . . .
H24C H 0.265884 -0.239536 -0.060029 0.055 Uiso 1 1 calc R U . . .
C14 C -0.24428(9) -0.09546(16) 0.19482(6) 0.0296(3) Uani 1 1 d . . . . .
H14 H -0.296467 -0.120864 0.181613 0.036 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
O10 C7 1.2173(17) . ?
C2 C20 1.5130(19) . ?
C2 C1 1.4038(19) . ?
C2 C3 1.400(2) . ?
C5 C4 1.405(2) . ?
C5 C23 1.512(2) . ?
C5 C6 1.402(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C7 1.5059(19) . ?
C1 C6 1.4007(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(2) . ?
C12 C13 1.389(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.5074(19) . ?
C18 C17 1.500(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C6 1.5170(18) . ?
C4 C3 1.404(2) . ?
C4 C24 1.516(2) . ?
C16 H16 0.9500 . ?
C16 C11 1.394(2) . ?
C16 C15 1.391(2) . ?
C11 C9 1.5228(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C17 1.507(2) . ?
C3 C21 1.5132(19) . ?
C7 C8 1.5133(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C9 1.5126(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5438(19) . ?
C9 H9 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14 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
C1 C2 C20 120.41(12) . . ?
C3 C2 C20 120.98(12) . . ?
C3 C2 C1 118.60(12) . . ?
C4 C5 C23 120.60(13) . . ?
C6 C5 C4 119.82(13) . . ?
C6 C5 C23 119.58(13) . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C1 C7 119.09(12) . . ?
C6 C1 C2 121.78(13) . . ?
C6 C1 C7 119.08(12) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.01(13) . . ?
H18A C18 H18B 114.9 . . ?
C19 C18 H18A 117.8 . . ?
C19 C18 H18B 117.8 . . ?
C17 C18 H18A 117.8 . . ?
C17 C18 H18B 117.8 . . ?
C17 C18 C19 60.14(9) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C22 H22A 109.5 . . ?
C6 C22 H22B 109.5 . . ?
C6 C22 H22C 109.5 . . ?
C5 C4 C24 120.32(13) . . ?
C3 C4 C5 120.37(13) . . ?
C3 C4 C24 119.31(13) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C11 120.95(14) . . ?
C12 C11 C9 121.56(12) . . ?
C16 C11 C12 117.99(13) . . ?
C16 C11 C9 120.42(13) . . ?
C18 C19 H19A 117.8 . . ?
C18 C19 H19B 117.8 . . ?
H19A C19 H19B 114.9 . . ?
C17 C19 C18 59.69(9) . . ?
C17 C19 H19A 117.8 . . ?
C17 C19 H19B 117.8 . . ?
C2 C3 C4 120.33(12) . . ?
C2 C3 C21 119.69(13) . . ?
C4 C3 C21 119.97(13) . . ?
O10 C7 C1 122.36(12) . . ?
O10 C7 C8 122.22(13) . . ?
C1 C7 C8 115.36(11) . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C6 C22 121.01(12) . . ?
C1 C6 C5 119.05(12) . . ?
C1 C6 C22 119.93(12) . . ?
C18 C17 C19 60.18(9) . . ?
C18 C17 H17 116.1 . . ?
C18 C17 C9 118.55(12) . . ?
C19 C17 H17 116.1 . . ?
C19 C17 C9 118.20(12) . . ?
C9 C17 H17 116.1 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.39(14) . . ?
C14 C15 H15 119.8 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.37(14) . . ?
C14 C13 H13 119.8 . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C7 C8 C9 115.70(11) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C11 C9 C8 110.33(11) . . ?
C11 C9 H9 107.7 . . ?
C17 C9 C11 112.99(12) . . ?
C17 C9 C8 110.23(11) . . ?
C17 C9 H9 107.7 . . ?
C8 C9 H9 107.7 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C14 C13 119.28(14) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?

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
O10 C7 C8 C9 17.96(19) . . . . ?
C2 C1 C7 O10 89.58(16) . . . . ?
C2 C1 C7 C8 -87.48(15) . . . . ?
C2 C1 C6 C5 1.41(19) . . . . ?
C2 C1 C6 C22 -177.25(12) . . . . ?
C5 C4 C3 C2 0.9(2) . . . . ?
C5 C4 C3 C21 179.75(13) . . . . ?
C20 C2 C1 C7 -5.98(19) . . . . ?
C20 C2 C1 C6 176.75(12) . . . . ?
C20 C2 C3 C4 -177.91(13) . . . . ?
C20 C2 C3 C21 3.2(2) . . . . ?
C1 C2 C3 C4 1.34(19) . . . . ?
C1 C2 C3 C21 -177.54(13) . . . . ?
C1 C7 C8 C9 -164.98(12) . . . . ?
C12 C11 C9 C17 -35.82(18) . . . . ?
C12 C11 C9 C8 88.08(15) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C18 C19 C17 C9 108.53(14) . . . . ?
C18 C17 C9 C11 -77.19(16) . . . . ?
C18 C17 C9 C8 158.85(12) . . . . ?
C4 C5 C6 C1 0.85(19) . . . . ?
C4 C5 C6 C22 179.50(12) . . . . ?
C16 C11 C9 C17 146.29(13) . . . . ?
C16 C11 C9 C8 -89.81(15) . . . . ?
C16 C15 C14 C13 0.3(2) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C11 C16 C15 C14 0.3(2) . . . . ?
C19 C18 C17 C9 -107.94(14) . . . . ?
C19 C17 C9 C11 -146.66(12) . . . . ?
C19 C17 C9 C8 89.38(15) . . . . ?
C3 C2 C1 C7 174.77(12) . . . . ?
C3 C2 C1 C6 -2.50(19) . . . . ?
C7 C1 C6 C5 -175.86(12) . . . . ?
C7 C1 C6 C22 5.48(18) . . . . ?
C7 C8 C9 C11 79.07(15) . . . . ?
C7 C8 C9 C17 -155.45(12) . . . . ?
C23 C5 C4 C3 178.41(13) . . . . ?
C23 C5 C4 C24 -1.8(2) . . . . ?
C23 C5 C6 C1 -179.53(12) . . . . ?
C23 C5 C6 C22 -0.9(2) . . . . ?
C6 C5 C4 C3 -2.0(2) . . . . ?
C6 C5 C4 C24 177.80(13) . . . . ?
C6 C1 C7 O10 -93.08(16) . . . . ?
C6 C1 C7 C8 89.86(15) . . . . ?
C15 C16 C11 C12 -0.7(2) . . . . ?
C15 C16 C11 C9 177.22(13) . . . . ?
C13 C12 C11 C16 0.7(2) . . . . ?
C13 C12 C11 C9 -177.27(13) . . . . ?
C24 C4 C3 C2 -178.91(13) . . . . ?
C24 C4 C3 C21 0.0(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'not needed'
_olex2_submission_original_sample_id 'KSK KC PDT_auto'
_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_bipksk_int_auto
_database_code_depnum_ccdc_archive 'CCDC 2237258'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-01-20 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2023-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-3-cyclopropyl-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylprop-2-en-1-one
_chemical_formula_moiety         '2(C23 H26 O)'
_chemical_formula_sum            'C46 H52 O2'
_chemical_formula_weight         636.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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                   9.0547(2)
_cell_length_b                   10.15893(15)
_cell_length_c                   20.6100(3)
_cell_angle_alpha                103.7839(13)
_cell_angle_beta                 96.8936(18)
_cell_angle_gamma                92.5400(16)
_cell_volume                     1822.70(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.1660
_cell_measurement_theta_min      2.2120
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             688
_exptl_crystal_preparation       'hexane in DCM'
_exptl_crystal_recrystallization_method 'hexane in DCM'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.310
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  41.00   0.50    0.20    --   40.33 -38.00-150.00   72
  2  ω    -24.00   2.00   0.50    0.20    --   40.33 -38.00-150.00   52
  3  ω    -26.00  28.00   0.50    0.20    --   40.33 -25.00  60.00  108
  4  ω    -30.00   0.00   0.50    0.20    --   40.33 -25.00 150.00   60
  5  ω      3.00  29.00   0.50    0.20    --   40.33 -25.00 150.00   52
  6  ω     29.00 105.00   0.50    0.50    --   96.67 -77.00  90.00  152
  7  ω     30.00  56.00   0.50    0.50    --   96.67 -68.00 150.00   52
  8  ω     29.00  67.00   0.50    0.50    --   96.67 -59.00   0.00   76
  9  ω     36.00  62.00   0.50    0.50    --   96.67 -59.00  90.00   52
 10  ω     38.00  67.00   0.50    0.50    --   96.67 -59.00 -30.00   58
 11  ω     43.00  68.00   0.50    0.50    --   96.67 -59.00 -60.00   50
 12  ω     34.00  62.00   0.50    0.50    --   96.67 -59.00 -90.00   56
 13  ω     31.00  56.00   0.50    0.50    --   96.67 -50.00-180.00   50
 14  ω    102.00 127.00   0.50    0.50    --   96.67 -87.00-180.00   50
 15  ω    102.00 127.00   0.50    0.50    --   96.67-145.00-150.00   50
 16  ω     96.00 122.00   0.50    0.50    --   96.67-145.00 -90.00   52
 17  ω     47.00  86.00   0.50    0.50    --   96.67-145.00-150.00   78
 18  ω     45.00  88.00   0.50    0.50    --   96.67-145.00 -90.00   86
 19  ω     36.00 109.00   0.50    0.50    --   96.67-117.00 -90.00  146
 20  ω     65.00  91.00   0.50    0.50    --   96.67-149.00 -46.00   52
 21  ω     27.00  79.00   0.50    0.50    --   96.67 -87.00-180.00  104
 22  ω     53.00 117.00   0.50    0.50    --   96.67 -87.00   0.00  128
 23  ω     60.00  91.00   0.50    0.50    --   96.67 -87.00 -90.00   62
 24  ω     34.00 104.00   0.50    0.50    --   96.67-117.00   0.00  140
 25  ω     61.00 127.00   0.50    0.50    --   96.67-145.00 120.00  132
 26  ω     72.00 106.00   0.50    0.50    --   96.67-124.00 117.00   68
 27  ω     18.00  72.00   0.50    0.20    --   40.33-104.00 150.00  108
 28  ω     33.00  90.00   0.50    0.20    --   40.33-124.00 117.00  114
 29  ω     46.00 106.00   0.50    0.20    --   40.33-149.00 -46.00  120
 30  ω     93.00 157.00   0.50    0.50    --   96.67  50.00 150.00  128
 31  ω     75.00 164.00   0.50    0.50    --   96.67  59.00  90.00  178
 32  ω     81.00 164.00   0.50    0.50    --   96.67  59.00 120.00  166
 33  ω     84.00 149.00   0.50    0.50    --   96.67  42.00  60.00  130
 34  ω     83.00 166.00   0.50    0.50    --   96.67  25.00  30.00  166
 35  ω     78.00 144.00   0.50    0.50    --   96.67  59.00-180.00  132
 36  ω    100.00 125.00   0.50    0.50    --   96.67 149.00   0.00   50
 37  ω    111.00 165.00   0.50    0.50    --   96.67  96.00  60.00  108
 38  ω    102.00 164.00   0.50    0.50    --   96.67 117.00  30.00  124
 39  ω     90.00 133.00   0.50    0.50    --   96.67 145.00 -60.00   86
 40  ω    105.00 130.00   0.50    0.50    --   96.67 124.00-163.00   50
 41  ω     82.00 108.00   0.50    0.20    --   40.33  77.00 -60.00   52
 42  ω     64.00 106.00   0.50    0.20    --   40.33  25.00  60.00   84
 43  ω     27.00  56.00   0.50    0.20    --   40.33  25.00  60.00   58
 44  ω     14.00  51.00   0.50    0.20    --   40.33  77.00 -60.00   74
 45  ω     -7.00  19.00   0.50    0.20    --  -40.33  64.00  60.00   52
 46  ω    -13.00  34.00   0.50    0.20    --  -40.33  12.00  60.00   94
 47  ω    -53.00 -28.00   0.50    0.20    --  -40.33  64.00  60.00   50
 48  ω    -23.00  31.00   0.50    0.20    --  -40.33  12.00 -60.00  108
 49  ω    -51.00 -14.00   0.50    0.50    --  -82.50  59.00  30.00   74
 50  ω    -42.00 -16.00   0.50    0.50    --  -82.50  42.00 150.00   52
 51  ω    -47.00 -17.00   0.50    0.50    --  -82.50  42.00  90.00   60
 52  ω    -45.00 -19.00   0.50    0.50    --  -82.50  42.00 -90.00   52
 53  ω    -44.00 -16.00   0.50    0.50    --  -82.50  42.00-120.00   56
 54  ω    -44.00 -19.00   0.50    0.50    --  -82.50  50.00-120.00   50
 55  ω    -85.00 -15.00   0.50    0.50    --  -82.50 124.00-163.00  140
 56  ω    -86.00 -11.00   0.50    0.20    --  -40.33 124.00-163.00  150
 57  ω   -104.00 -25.00   0.50    0.20    --  -40.33 149.00   0.00  158
 58  ω   -147.00 -99.00   0.50    0.50    --  -82.50 -68.00   0.00   96
 59  ω    -91.00 -24.00   0.50    0.20    --  -40.33 -50.00 -60.00  134
 60  ω    -49.00 -23.00   0.50    0.20    --  -40.33 -77.00 -30.00   52
 61  ω   -108.00 -67.00   0.50    0.20    --  -40.33 -77.00 -30.00   82
 62  ω   -108.00 -56.00   0.50    0.20    --  -40.33-149.00 -46.00  104
 63  ω   -150.00 -56.00   0.50    0.50    --  -82.50-149.00 -46.00  188
 64  ω   -150.00 -73.00   0.50    0.50    --  -82.50-124.00 117.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466322000
_diffrn_orient_matrix_UB_12      0.0353003000
_diffrn_orient_matrix_UB_13      0.0712284000
_diffrn_orient_matrix_UB_21      -0.1633195000
_diffrn_orient_matrix_UB_22      -0.0459620000
_diffrn_orient_matrix_UB_23      -0.0303195000
_diffrn_orient_matrix_UB_31      0.0262944000
_diffrn_orient_matrix_UB_32      -0.1454723000
_diffrn_orient_matrix_UB_33      0.0063301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5997
_reflns_number_total             6602
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.054
_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)+(0.0795P)²+0.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1388
_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.a Ternary CH refined with riding coordinates:
 C35(H35), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C37(H37a,H37b), C36(H36a,H36b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C15(H15), C32(H32), C43(H43), C42(H42), C8(H8), C40(H40),
 C41(H41), C13(H13), C39(H39), C16(H16)
2.d Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C44(H44a,H44b,H44c), C24(H24a,H24b,H24c), C46(H46a,H46b,
 H46c), C21(H21a,H21b,H21c), C20(H20a,H20b,H20c), C47(H47a,H47b,H47c), C23(H23a,
 H23b,H23c), C48(H48a,H48b,H48c), C45(H45a,H45b,H45c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O10 O 0.01999(11) 0.05343(10) 0.29731(5) 0.0335(3) Uani 1 1 d . . . . .
C14 C -0.34451(15) -0.34624(14) 0.03324(7) 0.0290(3) Uani 1 1 d . . . . .
H14 H -0.435635 -0.367059 0.003509 0.035 Uiso 1 1 calc R U . . .
C5 C -0.40390(14) 0.00758(13) 0.16348(7) 0.0247(3) Uani 1 1 d . . . . .
O34 O 0.49947(12) 0.49686(13) 0.20541(6) 0.0445(3) Uani 1 1 d . . . . .
C12 C -0.09511(15) -0.23959(13) 0.06148(7) 0.0248(3) Uani 1 1 d . . . . .
H12 H -0.015086 -0.189067 0.050446 0.030 Uiso 1 1 calc R U . . .
C1 C -0.13871(14) 0.00406(12) 0.19389(6) 0.0213(3) Uani 1 1 d . . . . .
C4 C -0.37588(15) 0.08432(13) 0.11753(7) 0.0261(3) Uani 1 1 d . . . . .
C2 C -0.10933(14) 0.07856(13) 0.14721(7) 0.0238(3) Uani 1 1 d . . . . .
C15 C -0.32801(15) -0.39046(13) 0.09196(7) 0.0271(3) Uani 1 1 d . . . . .
H15 H -0.407507 -0.442824 0.102253 0.033 Uiso 1 1 calc R U . . .
C33 C 0.46709(14) 0.31380(13) 0.33267(7) 0.0230(3) Uani 1 1 d . . . . .
C6 C -0.28439(14) -0.03331(12) 0.20200(6) 0.0216(3) Uani 1 1 d . . . . .
C11 C -0.07861(14) -0.28130(12) 0.12139(6) 0.0210(3) Uani 1 1 d . . . . .
C31 C 0.53466(15) 0.47391(14) 0.26073(7) 0.0266(3) Uani 1 1 d . . . . .
C32 C 0.44039(15) 0.37330(14) 0.28126(7) 0.0267(3) Uani 1 1 d . . . . .
H32 H 0.346586 0.346457 0.254055 0.032 Uiso 1 1 calc R U . . .
C3 C -0.22924(15) 0.11855(13) 0.10884(7) 0.0254(3) Uani 1 1 d . . . . .
C19 C 0.21653(17) -0.40671(15) 0.08993(8) 0.0348(3) Uani 1 1 d . . . . .
H19A H 0.153678 -0.386637 0.051240 0.042 Uiso 1 1 calc R U . . .
H19B H 0.322645 -0.416886 0.083973 0.042 Uiso 1 1 calc R U . . .
C29 C 0.76723(17) 0.75994(14) 0.38861(7) 0.0302(3) Uani 1 1 d . . . . .
C43 C 0.62928(15) 0.43519(13) 0.44012(7) 0.0244(3) Uani 1 1 d . . . . .
H43 H 0.552945 0.494824 0.450678 0.029 Uiso 1 1 calc R U . . .
C22 C -0.31209(16) -0.11637(14) 0.25171(7) 0.0277(3) Uani 1 1 d . . . . .
H22A H -0.362776 -0.062864 0.287423 0.042 Uiso 1 1 calc R U . . .
H22B H -0.216651 -0.141026 0.271582 0.042 Uiso 1 1 calc R U . . .
H22C H -0.374835 -0.199151 0.228392 0.042 Uiso 1 1 calc R U . . .
C37 C 0.31942(16) 0.21540(15) 0.41408(8) 0.0319(3) Uani 1 1 d . . . . .
H37A H 0.385244 0.275489 0.452542 0.038 Uiso 1 1 calc R U . . .
H37B H 0.214313 0.202932 0.421615 0.038 Uiso 1 1 calc R U . . .
C35 C 0.34905(15) 0.21837(14) 0.34350(7) 0.0279(3) Uani 1 1 d . . . . .
H35 H 0.257858 0.202360 0.309246 0.033 Uiso 1 1 calc R U . . .
C7 C -0.01024(14) -0.02427(13) 0.24119(7) 0.0240(3) Uani 1 1 d . . . . .
C44 C 0.83282(17) 0.38636(15) 0.24650(8) 0.0334(3) Uani 1 1 d . . . . .
H44A H 0.889962 0.406617 0.212112 0.050 Uiso 1 1 calc R U . . .
H44B H 0.735306 0.341247 0.224898 0.050 Uiso 1 1 calc R U . . .
H44C H 0.887277 0.326404 0.270079 0.050 Uiso 1 1 calc R U . . .
C9 C 0.06220(14) -0.24731(13) 0.16968(7) 0.0226(3) Uani 1 1 d . . . . .
C27 C 0.93389(15) 0.60198(15) 0.33331(7) 0.0298(3) Uani 1 1 d . . . . .
C24 C -0.50471(18) 0.13564(17) 0.07911(9) 0.0389(4) Uani 1 1 d . . . . .
H24A H -0.593771 0.073358 0.073269 0.058 Uiso 1 1 calc R U . . .
H24B H -0.479265 0.140503 0.034805 0.058 Uiso 1 1 calc R U . . .
H24C H -0.524537 0.226316 0.104375 0.058 Uiso 1 1 calc R U . . .
C42 C 0.75945(16) 0.44830(14) 0.48482(7) 0.0294(3) Uani 1 1 d . . . . .
H42 H 0.771816 0.516849 0.525852 0.035 Uiso 1 1 calc R U . . .
C46 C 0.48702(18) 0.71162(16) 0.36253(9) 0.0386(4) Uani 1 1 d . . . . .
H46A H 0.472152 0.718808 0.409537 0.058 Uiso 1 1 calc R U . . .
H46B H 0.415591 0.641219 0.332793 0.058 Uiso 1 1 calc R U . . .
H46C H 0.471452 0.799011 0.351442 0.058 Uiso 1 1 calc R U . . .
C30 C 0.64432(15) 0.67427(13) 0.35300(7) 0.0258(3) Uani 1 1 d . . . . .
C26 C 0.81116(15) 0.51684(13) 0.29636(7) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.08521(14) -0.13684(13) 0.22200(7) 0.0252(3) Uani 1 1 d . . . . .
H8 H 0.176710 -0.130683 0.250812 0.030 Uiso 1 1 calc R U . . .
C38 C 0.60985(14) 0.33491(12) 0.37975(6) 0.0210(3) Uani 1 1 d . . . . .
C36 C 0.38479(16) 0.09814(14) 0.37258(7) 0.0299(3) Uani 1 1 d . . . . .
H36A H 0.320265 0.012866 0.354406 0.036 Uiso 1 1 calc R U . . .
H36B H 0.491170 0.085413 0.385328 0.036 Uiso 1 1 calc R U . . .
C21 C -0.20179(19) 0.20294(16) 0.05933(8) 0.0383(4) Uani 1 1 d . . . . .
H21A H -0.246846 0.153785 0.013882 0.057 Uiso 1 1 calc R U . . .
H21B H -0.094160 0.219759 0.059929 0.057 Uiso 1 1 calc R U . . .
H21C H -0.246608 0.289853 0.072151 0.057 Uiso 1 1 calc R U . . .
C40 C 0.85346(15) 0.26274(14) 0.40993(8) 0.0291(3) Uani 1 1 d . . . . .
H40 H 0.930590 0.204007 0.399402 0.035 Uiso 1 1 calc R U . . .
C41 C 0.87148(16) 0.36204(14) 0.46996(8) 0.0308(3) Uani 1 1 d . . . . .
H41 H 0.960301 0.370921 0.500804 0.037 Uiso 1 1 calc R U . . .
C13 C -0.22750(16) -0.27131(14) 0.01785(7) 0.0280(3) Uani 1 1 d . . . . .
H13 H -0.238254 -0.241690 -0.022732 0.034 Uiso 1 1 calc R U . . .
C39 C 0.72314(15) 0.24863(13) 0.36504(7) 0.0247(3) Uani 1 1 d . . . . .
H39 H 0.711207 0.179816 0.324103 0.030 Uiso 1 1 calc R U . . .
C16 C -0.19558(14) -0.35860(13) 0.13600(7) 0.0232(3) Uani 1 1 d . . . . .
H16 H -0.184679 -0.389589 0.176194 0.028 Uiso 1 1 calc R U . . .
C20 C 0.05012(16) 0.11849(15) 0.14028(8) 0.0340(3) Uani 1 1 d . . . . .
H20A H 0.066967 0.217789 0.152545 0.051 Uiso 1 1 calc R U . . .
H20B H 0.067900 0.083126 0.093544 0.051 Uiso 1 1 calc R U . . .
H20C H 0.118647 0.080388 0.170284 0.051 Uiso 1 1 calc R U . . .
C25 C 0.66766(14) 0.55497(13) 0.30617(7) 0.0225(3) Uani 1 1 d . . . . .
C17 C 0.18124(15) -0.34257(14) 0.16013(7) 0.0278(3) Uani 1 1 d . . . . .
H17 H 0.269866 -0.319413 0.195847 0.033 Uiso 1 1 calc R U . . .
C47 C 0.7445(2) 0.89327(16) 0.43702(9) 0.0473(4) Uani 1 1 d . . . . .
H47A H 0.763231 0.968562 0.416199 0.071 Uiso 1 1 calc R U . . .
H47B H 0.813933 0.905257 0.478672 0.071 Uiso 1 1 calc R U . . .
H47C H 0.641786 0.892091 0.447469 0.071 Uiso 1 1 calc R U . . .
C28 C 0.91212(17) 0.72590(15) 0.37740(7) 0.0322(3) Uani 1 1 d . . . . .
C18 C 0.14702(16) -0.49335(14) 0.12853(8) 0.0323(3) Uani 1 1 d . . . . .
H18A H 0.210089 -0.557191 0.146480 0.039 Uiso 1 1 calc R U . . .
H18B H 0.041122 -0.526942 0.113746 0.039 Uiso 1 1 calc R U . . .
C23 C -0.56161(15) -0.03028(17) 0.17334(9) 0.0368(4) Uani 1 1 d . . . . .
H23A H -0.618121 0.050853 0.180016 0.055 Uiso 1 1 calc R U . . .
H23B H -0.559414 -0.067900 0.213001 0.055 Uiso 1 1 calc R U . . .
H23C H -0.609487 -0.098327 0.133383 0.055 Uiso 1 1 calc R U . . .
C48 C 1.0420(2) 0.82852(19) 0.41102(10) 0.0516(5) Uani 1 1 d . . . . .
H48A H 1.027469 0.913940 0.397713 0.077 Uiso 1 1 calc R U . . .
H48B H 1.135040 0.792927 0.396970 0.077 Uiso 1 1 calc R U . . .
H48C H 1.047308 0.844988 0.460099 0.077 Uiso 1 1 calc R U . . .
C45 C 1.08905(17) 0.5584(2) 0.32362(10) 0.0476(4) Uani 1 1 d . . . . .
H45A H 1.087996 0.459175 0.314936 0.071 Uiso 1 1 calc R U . . .
H45B H 1.158363 0.600007 0.364426 0.071 Uiso 1 1 calc R U . . .
H45C H 1.121277 0.587686 0.285212 0.071 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
O10 C7 1.2271(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C14 C13 1.388(2) . ?
C5 C4 1.400(2) . ?
C5 C6 1.4016(18) . ?
C5 C23 1.5121(18) . ?
O34 C31 1.2255(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.3918(19) . ?
C12 C13 1.3850(19) . ?
C1 C2 1.3999(19) . ?
C1 C6 1.3968(18) . ?
C1 C7 1.5092(18) . ?
C4 C3 1.4007(19) . ?
C4 C24 1.5128(19) . ?
C2 C3 1.3983(19) . ?
C2 C20 1.5148(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3896(19) . ?
C33 C32 1.3428(19) . ?
C33 C35 1.4835(18) . ?
C33 C38 1.4946(17) . ?
C6 C22 1.5098(18) . ?
C11 C9 1.4927(17) . ?
C11 C16 1.3945(18) . ?
C31 C32 1.4724(19) . ?
C31 C25 1.5098(18) . ?
C32 H32 0.9500 . ?
C3 C21 1.5156(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C17 1.517(2) . ?
C19 C18 1.486(2) . ?
C29 C30 1.396(2) . ?
C29 C47 1.517(2) . ?
C29 C28 1.403(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.3866(19) . ?
C43 C38 1.3944(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C35 1.517(2) . ?
C37 C36 1.483(2) . ?
C35 H35 1.0000 . ?
C35 C36 1.5143(19) . ?
C7 C8 1.4715(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C26 1.508(2) . ?
C9 C8 1.3470(19) . ?
C9 C17 1.4798(18) . ?
C27 C26 1.400(2) . ?
C27 C28 1.403(2) . ?
C27 C45 1.513(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.384(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C30 1.5136(19) . ?
C30 C25 1.3997(19) . ?
C26 C25 1.3963(18) . ?
C8 H8 0.9500 . ?
C38 C39 1.3929(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C40 C39 1.3888(19) . ?
C41 H41 0.9500 . ?
C13 H13 0.9500 . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.5167(19) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C28 C48 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.79(13) . . ?
C13 C14 H14 120.1 . . ?
C4 C5 C6 119.83(12) . . ?
C4 C5 C23 121.11(13) . . ?
C6 C5 C23 119.06(12) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.40(12) . . ?
C2 C1 C7 118.88(11) . . ?
C6 C1 C2 121.62(12) . . ?
C6 C1 C7 119.21(11) . . ?
C5 C4 C3 120.52(12) . . ?
C5 C4 C24 119.75(13) . . ?
C3 C4 C24 119.69(13) . . ?
C1 C2 C20 120.15(12) . . ?
C3 C2 C1 118.92(12) . . ?
C3 C2 C20 120.90(12) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.24(12) . . ?
C16 C15 H15 119.9 . . ?
C32 C33 C35 118.55(12) . . ?
C32 C33 C38 124.49(12) . . ?
C35 C33 C38 116.95(11) . . ?
C5 C6 C22 120.69(12) . . ?
C1 C6 C5 119.05(12) . . ?
C1 C6 C22 120.25(12) . . ?
C12 C11 C9 121.55(11) . . ?
C12 C11 C16 119.12(12) . . ?
C16 C11 C9 119.32(11) . . ?
O34 C31 C32 118.33(12) . . ?
O34 C31 C25 118.69(12) . . ?
C32 C31 C25 122.91(12) . . ?
C33 C32 C31 129.71(12) . . ?
C33 C32 H32 115.1 . . ?
C31 C32 H32 115.1 . . ?
C4 C3 C21 119.52(13) . . ?
C2 C3 C4 120.03(12) . . ?
C2 C3 C21 120.42(13) . . ?
H19A C19 H19B 114.8 . . ?
C17 C19 H19A 117.7 . . ?
C17 C19 H19B 117.7 . . ?
C18 C19 H19A 117.7 . . ?
C18 C19 H19B 117.7 . . ?
C18 C19 C17 60.67(10) . . ?
C30 C29 C47 120.18(15) . . ?
C30 C29 C28 120.01(13) . . ?
C28 C29 C47 119.75(14) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C38 120.33(12) . . ?
C38 C43 H43 119.8 . . ?
C6 C22 H22A 109.5 . . ?
C6 C22 H22B 109.5 . . ?
C6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H37A C37 H37B 114.8 . . ?
C35 C37 H37A 117.7 . . ?
C35 C37 H37B 117.7 . . ?
C36 C37 H37A 117.7 . . ?
C36 C37 H37B 117.7 . . ?
C36 C37 C35 60.61(9) . . ?
C33 C35 C37 120.99(12) . . ?
C33 C35 H35 114.6 . . ?
C33 C35 C36 122.28(12) . . ?
C37 C35 H35 114.6 . . ?
C36 C35 C37 58.57(9) . . ?
C36 C35 H35 114.6 . . ?
O10 C7 C1 118.52(11) . . ?
O10 C7 C8 118.35(12) . . ?
C8 C7 C1 123.06(11) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C44 H44A 109.5 . . ?
C26 C44 H44B 109.5 . . ?
C26 C44 H44C 109.5 . . ?
C8 C9 C11 123.68(11) . . ?
C8 C9 C17 118.52(12) . . ?
C17 C9 C11 117.78(11) . . ?
C26 C27 C28 120.20(13) . . ?
C26 C27 C45 118.58(14) . . ?
C28 C27 C45 121.21(14) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.35(13) . . ?
C41 C42 H42 119.8 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C46 H46A 109.5 . . ?
C30 C46 H46B 109.5 . . ?
C30 C46 H46C 109.5 . . ?
C29 C30 C46 120.82(13) . . ?
C29 C30 C25 119.23(13) . . ?
C25 C30 C46 119.92(13) . . ?
C27 C26 C44 120.82(13) . . ?
C25 C26 C44 120.30(12) . . ?
C25 C26 C27 118.88(13) . . ?
C7 C8 H8 115.2 . . ?
C9 C8 C7 129.65(12) . . ?
C9 C8 H8 115.2 . . ?
C43 C38 C33 121.23(11) . . ?
C39 C38 C33 119.65(11) . . ?
C39 C38 C43 119.04(12) . . ?
C37 C36 C35 60.82(9) . . ?
C37 C36 H36A 117.7 . . ?
C37 C36 H36B 117.7 . . ?
C35 C36 H36A 117.7 . . ?
C35 C36 H36B 117.7 . . ?
H36A C36 H36B 114.8 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.30(13) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.68(13) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.20(13) . . ?
C12 C13 H13 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.30(13) . . ?
C40 C39 H39 119.8 . . ?
C15 C16 C11 120.22(12) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C25 C31 118.71(12) . . ?
C26 C25 C31 119.52(12) . . ?
C26 C25 C30 121.49(12) . . ?
C19 C17 H17 114.8 . . ?
C19 C17 C18 58.67(10) . . ?
C9 C17 C19 120.38(12) . . ?
C9 C17 H17 114.8 . . ?
C9 C17 C18 122.06(12) . . ?
C18 C17 H17 114.8 . . ?
C29 C47 H47A 109.5 . . ?
C29 C47 H47B 109.5 . . ?
C29 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C29 C28 C27 120.00(13) . . ?
C29 C28 C48 118.55(15) . . ?
C27 C28 C48 121.38(15) . . ?
C19 C18 C17 60.67(10) . . ?
C19 C18 H18A 117.7 . . ?
C19 C18 H18B 117.7 . . ?
C17 C18 H18A 117.7 . . ?
C17 C18 H18B 117.7 . . ?
H18A C18 H18B 114.8 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C45 H45A 109.5 . . ?
C27 C45 H45B 109.5 . . ?
C27 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
O10 C7 C8 C9 167.16(14) . . . . ?
C14 C15 C16 C11 0.3(2) . . . . ?
C5 C4 C3 C2 -1.4(2) . . . . ?
C5 C4 C3 C21 -179.37(12) . . . . ?
O34 C31 C32 C33 167.42(15) . . . . ?
O34 C31 C25 C30 92.26(17) . . . . ?
O34 C31 C25 C26 -81.72(17) . . . . ?
C12 C11 C9 C8 92.94(16) . . . . ?
C12 C11 C9 C17 -88.56(15) . . . . ?
C12 C11 C16 C15 -1.58(18) . . . . ?
C1 C2 C3 C4 0.15(19) . . . . ?
C1 C2 C3 C21 178.14(12) . . . . ?
C1 C7 C8 C9 -15.9(2) . . . . ?
C4 C5 C6 C1 0.24(19) . . . . ?
C4 C5 C6 C22 -179.86(12) . . . . ?
C2 C1 C6 C5 -1.47(19) . . . . ?
C2 C1 C6 C22 178.62(11) . . . . ?
C2 C1 C7 O10 94.25(15) . . . . ?
C2 C1 C7 C8 -82.64(16) . . . . ?
C15 C14 C13 C12 -0.7(2) . . . . ?
C33 C35 C36 C37 109.13(15) . . . . ?
C33 C38 C39 C40 -176.80(12) . . . . ?
C6 C5 C4 C3 1.16(19) . . . . ?
C6 C5 C4 C24 -176.27(12) . . . . ?
C6 C1 C2 C3 1.27(19) . . . . ?
C6 C1 C2 C20 179.39(12) . . . . ?
C6 C1 C7 O10 -79.75(16) . . . . ?
C6 C1 C7 C8 103.36(15) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C11 C9 C8 C7 -4.5(2) . . . . ?
C11 C9 C17 C19 41.07(18) . . . . ?
C11 C9 C17 C18 -28.80(19) . . . . ?
C32 C33 C35 C37 -141.17(14) . . . . ?
C32 C33 C35 C36 148.71(14) . . . . ?
C32 C33 C38 C43 92.28(17) . . . . ?
C32 C33 C38 C39 -91.08(16) . . . . ?
C32 C31 C25 C30 -84.45(16) . . . . ?
C32 C31 C25 C26 101.56(16) . . . . ?
C29 C30 C25 C31 -171.10(12) . . . . ?
C29 C30 C25 C26 2.77(19) . . . . ?
C43 C42 C41 C40 0.4(2) . . . . ?
C43 C38 C39 C40 -0.09(19) . . . . ?
C35 C33 C32 C31 177.83(13) . . . . ?
C35 C33 C38 C43 -88.84(15) . . . . ?
C35 C33 C38 C39 87.79(15) . . . . ?
C7 C1 C2 C3 -172.58(11) . . . . ?
C7 C1 C2 C20 5.53(18) . . . . ?
C7 C1 C6 C5 172.37(11) . . . . ?
C7 C1 C6 C22 -7.54(18) . . . . ?
C44 C26 C25 C31 -7.36(18) . . . . ?
C44 C26 C25 C30 178.82(12) . . . . ?
C9 C11 C16 C15 179.50(12) . . . . ?
C9 C17 C18 C19 108.50(15) . . . . ?
C27 C26 C25 C31 172.36(12) . . . . ?
C27 C26 C25 C30 -1.46(19) . . . . ?
C24 C4 C3 C2 176.08(13) . . . . ?
C24 C4 C3 C21 -1.9(2) . . . . ?
C42 C43 C38 C33 176.48(12) . . . . ?
C42 C43 C38 C39 -0.17(19) . . . . ?
C46 C30 C25 C31 6.57(18) . . . . ?
C46 C30 C25 C26 -179.57(12) . . . . ?
C30 C29 C28 C27 -3.7(2) . . . . ?
C30 C29 C28 C48 173.26(13) . . . . ?
C26 C27 C28 C29 5.0(2) . . . . ?
C26 C27 C28 C48 -171.84(13) . . . . ?
C8 C9 C17 C19 -140.35(14) . . . . ?
C8 C9 C17 C18 149.78(14) . . . . ?
C38 C33 C32 C31 -3.3(2) . . . . ?
C38 C33 C35 C37 39.88(18) . . . . ?
C38 C33 C35 C36 -30.24(18) . . . . ?
C38 C43 C42 C41 0.0(2) . . . . ?
C36 C37 C35 C33 -111.28(14) . . . . ?
C41 C40 C39 C38 0.5(2) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C13 C12 C11 C9 -179.35(12) . . . . ?
C13 C12 C11 C16 1.76(19) . . . . ?
C39 C40 C41 C42 -0.6(2) . . . . ?
C16 C11 C9 C8 -88.17(16) . . . . ?
C16 C11 C9 C17 90.33(15) . . . . ?
C20 C2 C3 C4 -177.95(12) . . . . ?
C20 C2 C3 C21 0.0(2) . . . . ?
C25 C31 C32 C33 -15.9(2) . . . . ?
C17 C9 C8 C7 177.03(13) . . . . ?
C47 C29 C30 C46 -0.7(2) . . . . ?
C47 C29 C30 C25 176.91(12) . . . . ?
C47 C29 C28 C27 179.22(12) . . . . ?
C47 C29 C28 C48 -3.8(2) . . . . ?
C28 C29 C30 C46 -177.80(13) . . . . ?
C28 C29 C30 C25 -0.16(19) . . . . ?
C28 C27 C26 C44 177.26(12) . . . . ?
C28 C27 C26 C25 -2.45(19) . . . . ?
C18 C19 C17 C9 -111.31(14) . . . . ?
C23 C5 C4 C3 -179.93(13) . . . . ?
C23 C5 C4 C24 2.6(2) . . . . ?
C23 C5 C6 C1 -178.70(12) . . . . ?
C23 C5 C6 C22 1.21(19) . . . . ?
C45 C27 C26 C44 -1.7(2) . . . . ?
C45 C27 C26 C25 178.58(13) . . . . ?
C45 C27 C28 C29 -176.03(13) . . . . ?
C45 C27 C28 C48 7.1(2) . . . . ?

_olex2_exptl_crystal_mounting_method Cu
_olex2_submission_original_sample_id KSK_KC_INT
_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 1.812
_oxdiff_exptl_absorpt_empirical_full_min 0.711
####################################################################### 
# 
# 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_bip_ksk_kd120ar
_database_code_depnum_ccdc_archive 'CCDC 2376543'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;IISER KOLKATA
India
;
_audit_update_record             
;
2024-08-09 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_chemical_name_systematic        
3-cyclobutylidene-1-(2,3,4,5,6-pentamethylphenyl)-3-phenylpropan-1-one
_chemical_formula_moiety         '2(C24 H28 O)'
_chemical_formula_sum            'C48 H56 O2'
_chemical_formula_weight         664.98
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   13.057(2)
_cell_length_b                   7.9795(14)
_cell_length_c                   18.629(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.871(6)
_cell_angle_gamma                90
_cell_volume                     1857.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7785
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.882
_cell_measurement_theta_min      2.843
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25701
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.1889
_exptl_crystal_description       plate
_exptl_crystal_F_000             720.2947
_exptl_crystal_preparation       'Ethylacetate in hexane'
_exptl_crystal_recrystallization_method 
'slow diffusion of ethylacetate in hexane'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69872
_diffrn_reflns_theta_full        25.0181
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          NA
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                5435
_reflns_number_total             6567
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.5617
_refine_diff_density_min         -0.2591
_refine_diff_density_rms         0.0668
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_d_res_high            0.8403
_refine_ls_d_res_low             9.0693
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.0523
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+1.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1433
_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.a Secondary CH2 refined with riding coordinates:
 C00J(H00g,H00h), C00V(H00p,H00s), C013(H01d,H01e), C014(H01s,H01t), C015(H01u,
 H01v), C019(H01l,H01m), C01A(H01n,H01o), C01C(H01q,H01r)
2.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00Q(H00Q), C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C011(H011), C012(H012), C01B(H01p)
2.c Idealised Me refined as rotating group:
 C00M(H00i,H00j,H00k), C00O(H00a,H00b,H00c), C00P(H00d,H00e,H00f), C00T(H00l,
 H00m,H00o), C00Y(H00t,H00v,H00y), C010(H01a,H01b,H01c), C017(H01f,H01g,H01h),
 C018(H01i,H01j,H01k), C01D(H01w,H01x,H01y), C01E(H01z,H,Ha)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O001 O 0.32959(18) 0.5640(3) 0.35487(14) 0.0328(6) Uani 1.000000 .
O002 O 0.23675(18) 0.0559(3) 0.17822(15) 0.0344(6) Uani 1.000000 .
C003 C 0.2586(2) 0.2024(4) 0.17236(17) 0.0244(8) Uani 1.000000 .
C004 C 0.4924(2) 0.7741(4) 0.28592(18) 0.0222(7) Uani 1.000000 .
C005 C 0.4529(2) 0.2739(4) 0.22051(16) 0.0203(7) Uani 1.000000 .
C006 C 0.3588(3) 0.7088(4) 0.35577(19) 0.0262(8) Uani 1.000000 .
C007 C -0.0103(2) 0.2804(4) 0.10421(19) 0.0262(8) Uani 1.000000 .
C008 C 0.5933(2) 0.8324(4) 0.28559(18) 0.0234(7) Uani 1.000000 .
C009 C 0.0724(2) 0.2851(4) 0.17717(18) 0.0235(7) Uani 1.000000 .
C00A C 0.5483(2) 0.3235(4) 0.20751(19) 0.0255(8) Uani 1.000000 .
C00B C 0.5468(2) 0.7938(4) 0.42295(18) 0.0229(7) Uani 1.000000 .
C00C C 0.6471(2) 0.8510(4) 0.42180(18) 0.0246(7) Uani 1.000000 .
C00D C 0.6701(2) 0.8730(4) 0.35323(19) 0.0241(7) Uani 1.000000 .
C00E C 0.3669(3) 0.2702(4) 0.08537(18) 0.0239(7) Uani 1.000000 .
C00F C 0.3626(2) 0.2514(4) 0.15904(17) 0.0216(7) Uani 1.000000 .
C00G C 0.0553(2) 0.2409(4) 0.24192(19) 0.0265(8) Uani 1.000000 .
C00H C 0.4632(3) 0.3181(4) 0.07297(19) 0.0273(8) Uani 1.000000 .
C00I C 0.5531(2) 0.3488(4) 0.13391(19) 0.0253(7) Uani 1.000000 .
C00J C 0.1253(3) 0.2524(5) 0.32280(18) 0.0320(8) Uani 1.000000 .
H00g H 0.1797(3) 0.1659(5) 0.33668(18) 0.0384(10) Uiso 1.000000 R
H00h H 0.1560(3) 0.3625(5) 0.33684(18) 0.0384(10) Uiso 1.000000 R
C00K C 0.4698(2) 0.7566(4) 0.35461(18) 0.0229(7) Uani 1.000000 .
C00L C 0.1825(3) 0.8122(4) 0.3781(2) 0.0316(9) Uani 1.000000 .
C00M C 0.4478(2) 0.2455(4) 0.29991(17) 0.0267(8) Uani 1.000000 .
H00i H 0.4934(14) 0.1533(17) 0.3219(5) 0.0400(11) Uiso 1.000000 GR
H00j H 0.4714(16) 0.3447(10) 0.3292(4) 0.0400(11) Uiso 1.000000 GR
H00k H 0.3755(4) 0.220(3) 0.2989(2) 0.0400(11) Uiso 1.000000 GR
C00N C -0.0089(3) 0.3911(4) 0.04650(19) 0.0283(8) Uani 1.000000 .
H00N H 0.0472(3) 0.4672(4) 0.05395(19) 0.0339(10) Uiso 1.000000 R
C00O C 0.4081(3) 0.7337(4) 0.21368(18) 0.0310(8) Uani 1.000000 .
H00a H 0.3912(13) 0.8329(8) 0.1833(6) 0.0465(12) Uiso 1.000000 GR
H00b H 0.4345(7) 0.649(2) 0.1871(6) 0.0465(12) Uiso 1.000000 GR
H00c H 0.3449(7) 0.694(3) 0.22452(19) 0.0465(12) Uiso 1.000000 GR
C00P C 0.5209(3) 0.7681(4) 0.49628(19) 0.0310(8) Uani 1.000000 .
H00d H 0.5703(12) 0.689(2) 0.5267(6) 0.0465(12) Uiso 1.000000 GR
H00e H 0.5267(17) 0.8731(7) 0.5224(6) 0.0465(12) Uiso 1.000000 GR
H00f H 0.4493(7) 0.726(3) 0.4863(2) 0.0465(12) Uiso 1.000000 GR
C00Q C 0.0877(3) 0.7837(5) 0.2403(2) 0.0348(9) Uani 1.000000 .
H00Q H 0.1438(3) 0.8409(5) 0.2298(2) 0.0417(11) Uiso 1.000000 R
C00R C 0.0020(3) 0.7333(4) 0.1814(2) 0.0384(9) Uani 1.000000 .
H00R H 0.0022(3) 0.7547(4) 0.1323(2) 0.0461(11) Uiso 1.000000 R
C00S C 0.0935(3) 0.7528(4) 0.3137(2) 0.0321(8) Uani 1.000000 .
C00T C 0.2674(3) 0.2323(4) 0.02089(18) 0.0292(8) Uani 1.000000 .
H00l H 0.2715(9) 0.1199(11) 0.0035(9) 0.0438(12) Uiso 1.000000 GR
H00m H 0.2050(3) 0.243(3) 0.0379(4) 0.0438(12) Uiso 1.000000 GR
H00o H 0.2629(10) 0.3096(19) -0.0194(5) 0.0438(12) Uiso 1.000000 GR
C00U C -0.1769(3) 0.1706(4) 0.0220(2) 0.0345(9) Uani 1.000000 .
H00U H -0.2337(3) 0.0957(4) 0.0140(2) 0.0414(11) Uiso 1.000000 R
C00V C -0.0394(3) 0.1817(5) 0.2663(2) 0.0347(9) Uani 1.000000 .
H00p H -0.1025(3) 0.2515(5) 0.2484(2) 0.0417(11) Uiso 1.000000 R
H00s H -0.0568(3) 0.0644(5) 0.2558(2) 0.0417(11) Uiso 1.000000 R
C00W C -0.0884(3) 0.3915(4) -0.0215(2) 0.0326(8) Uani 1.000000 .
H00W H -0.0846(3) 0.4656(4) -0.0592(2) 0.0392(10) Uiso 1.000000 R
C00X C -0.0959(3) 0.1689(4) 0.0902(2) 0.0314(8) Uani 1.000000 .
H00X H -0.0993(3) 0.0919(4) 0.1269(2) 0.0377(10) Uiso 1.000000 R
C00Y C 0.6461(3) 0.3534(5) 0.2739(2) 0.0352(9) Uani 1.000000 .
H00t H 0.6455(10) 0.4667(10) 0.2911(9) 0.0528(13) Uiso 1.000000 GR
H00v H 0.6450(10) 0.278(2) 0.3137(5) 0.0528(13) Uiso 1.000000 GR
H00y H 0.7097(3) 0.335(3) 0.2590(4) 0.0528(13) Uiso 1.000000 GR
C00Z C -0.0788(3) 0.6178(5) 0.2684(2) 0.0370(9) Uani 1.000000 .
H00Z H -0.1360(3) 0.5621(5) 0.2780(2) 0.0444(11) Uiso 1.000000 R
C010 C 0.6174(3) 0.8533(5) 0.2115(2) 0.0352(9) Uani 1.000000 .
H01a H 0.5820(17) 0.7667(19) 0.1776(5) 0.0527(13) Uiso 1.000000 GR
H01b H 0.5922(19) 0.9608(14) 0.1905(7) 0.0527(13) Uiso 1.000000 GR
H01c H 0.6932(3) 0.846(3) 0.2193(3) 0.0527(13) Uiso 1.000000 GR
C011 C -0.1733(3) 0.2811(5) -0.0330(2) 0.0368(9) Uani 1.000000 .
H011 H -0.2277(3) 0.2823(5) -0.0782(2) 0.0441(11) Uiso 1.000000 R
C012 C 0.0073(3) 0.6636(5) 0.3275(2) 0.0349(9) Uani 1.000000 .
H012 H 0.0090(3) 0.6360(5) 0.3764(2) 0.0419(11) Uiso 1.000000 R
C013 C 0.2530(3) 0.9083(5) 0.5187(2) 0.0369(9) Uani 1.000000 .
H01d H 0.3046(3) 0.8277(5) 0.5470(2) 0.0443(11) Uiso 1.000000 R
H01e H 0.2878(3) 1.0114(5) 0.5111(2) 0.0443(11) Uiso 1.000000 R
C014 C 0.0256(3) 0.2167(5) 0.3487(2) 0.0382(9) Uani 1.000000 .
H01s H 0.0331(3) 0.1198(5) 0.3812(2) 0.0458(11) Uiso 1.000000 R
H01t H 0.0005(3) 0.3132(5) 0.3704(2) 0.0458(11) Uiso 1.000000 R
C015 C 0.1844(2) 0.3430(4) 0.18038(19) 0.0242(7) Uani 1.000000 .
H01u H 0.2155(2) 0.3994(4) 0.22784(19) 0.0290(9) Uiso 1.000000 R
H01v H 0.1793(2) 0.4241(4) 0.14069(19) 0.0290(9) Uiso 1.000000 R
C016 C 0.1760(3) 0.8368(4) 0.4468(2) 0.0324(8) Uani 1.000000 .
C017 C 0.7323(3) 0.8892(5) 0.4947(2) 0.0358(9) Uani 1.000000 .
H01f H 0.7394(13) 1.0084(5) 0.5014(7) 0.0538(14) Uiso 1.000000 GR
H01g H 0.7121(10) 0.841(3) 0.5358(2) 0.0538(14) Uiso 1.000000 GR
H01h H 0.7994(5) 0.843(3) 0.4931(6) 0.0538(14) Uiso 1.000000 GR
C018 C 0.7771(3) 0.9424(5) 0.3531(2) 0.0350(9) Uani 1.000000 .
H01i H 0.8280(5) 0.8526(6) 0.3598(14) 0.0526(14) Uiso 1.000000 GR
H01j H 0.7707(5) 0.997(3) 0.3061(6) 0.0526(14) Uiso 1.000000 GR
H01k H 0.8010(9) 1.022(2) 0.3932(9) 0.0526(14) Uiso 1.000000 GR
C019 C 0.1581(3) 0.9345(5) 0.5485(2) 0.0406(10) Uani 1.000000 .
H01l H 0.1685(3) 0.8886(5) 0.5983(2) 0.0487(12) Uiso 1.000000 R
H01m H 0.1348(3) 1.0503(5) 0.5463(2) 0.0487(12) Uiso 1.000000 R
C01A C 0.2875(3) 0.8560(4) 0.3617(2) 0.0340(9) Uani 1.000000 .
H01n H 0.3281(3) 0.9300(4) 0.4011(2) 0.0408(10) Uiso 1.000000 R
H01o H 0.2707(3) 0.9181(4) 0.3150(2) 0.0408(10) Uiso 1.000000 R
C01B C -0.0826(3) 0.6529(5) 0.1943(2) 0.0382(9) Uani 1.000000 .
H01p H -0.1415(3) 0.6220(5) 0.1548(2) 0.0459(11) Uiso 1.000000 R
C01C C 0.0876(3) 0.8255(5) 0.4862(2) 0.0349(9) Uani 1.000000 .
H01q H 0.0207(3) 0.8779(5) 0.4588(2) 0.0418(10) Uiso 1.000000 R
H01r H 0.0759(3) 0.7132(5) 0.5022(2) 0.0418(10) Uiso 1.000000 R
C01D C 0.4716(3) 0.3364(5) -0.0065(2) 0.0425(10) Uani 1.000000 .
H01w H 0.4148(13) 0.274(3) -0.0405(3) 0.0637(15) Uiso 1.000000 GR
H01x H 0.466(2) 0.4526(6) -0.0204(5) 0.0637(15) Uiso 1.000000 GR
H01y H 0.5393(9) 0.294(3) -0.0086(4) 0.0637(15) Uiso 1.000000 GR
C01E C 0.6566(3) 0.4074(5) 0.1216(2) 0.0405(10) Uani 1.000000 .
H01z H 0.6847(11) 0.500(2) 0.1544(11) 0.0608(15) Uiso 1.000000 GR
H H 0.7074(8) 0.3171(11) 0.1320(15) 0.0608(15) Uiso 1.000000 GR
Ha H 0.6436(5) 0.443(3) 0.0704(5) 0.0608(15) Uiso 1.000000 GR


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
O001 C006 1.215(4) . ?
O002 C003 1.216(4) . ?
C003 C00F 1.501(4) . ?
C003 C015 1.519(4) . ?
C004 C008 1.399(4) . ?
C004 C00K 1.401(4) . ?
C004 C00O 1.505(4) . ?
C005 C00A 1.394(4) . ?
C005 C00F 1.396(4) . ?
C005 C00M 1.517(4) . ?
C006 C00K 1.505(4) . ?
C006 C01A 1.522(4) . ?
C007 C009 1.471(5) . ?
C007 C00N 1.396(5) . ?
C007 C00X 1.393(4) . ?
C008 C00D 1.402(4) . ?
C008 C010 1.512(4) . ?
C009 C00G 1.337(5) . ?
C009 C015 1.518(4) . ?
C00A C00I 1.405(5) . ?
C00A C00Y 1.517(4) . ?
C00B C00C 1.393(4) . ?
C00B C00K 1.406(4) . ?
C00B C00P 1.513(4) . ?
C00C C00D 1.405(4) . ?
C00C C017 1.515(4) . ?
C00D C018 1.504(4) . ?
C00E C00F 1.398(4) . ?
C00E C00H 1.396(4) . ?
C00E C00T 1.522(4) . ?
C00G C00J 1.522(5) . ?
C00G C00V 1.511(5) . ?
C00H C00I 1.397(5) . ?
C00H C01D 1.523(5) . ?
C00I C01E 1.510(5) . ?
C00J C014 1.540(5) . ?
C00L C00S 1.485(5) . ?
C00L C016 1.322(5) . ?
C00L C01A 1.528(5) . ?
C00N C00W 1.385(5) . ?
C00Q C00R 1.381(5) . ?
C00Q C00S 1.370(5) . ?
C00R C01B 1.358(5) . ?
C00S C012 1.416(5) . ?
C00U C00X 1.398(5) . ?
C00U C011 1.363(5) . ?
C00V C014 1.548(5) . ?
C00W C011 1.383(5) . ?
C00Z C012 1.376(5) . ?
C00Z C01B 1.395(5) . ?
C013 C016 1.531(5) . ?
C013 C019 1.512(5) . ?
C016 C01C 1.541(5) . ?
C019 C01C 1.527(5) . ?

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
C00F C003 O002 120.9(3) . . ?
C015 C003 O002 121.9(3) . . ?
C015 C003 C00F 117.3(3) . . ?
C00K C004 C008 119.0(3) . . ?
C00O C004 C008 120.8(3) . . ?
C00O C004 C00K 120.1(3) . . ?
C00F C005 C00A 118.6(3) . . ?
C00M C005 C00A 120.4(3) . . ?
C00M C005 C00F 121.0(3) . . ?
C00K C006 O001 122.7(3) . . ?
C01A C006 O001 122.6(3) . . ?
C01A C006 C00K 114.7(3) . . ?
C00N C007 C009 121.7(3) . . ?
C00X C007 C009 121.6(3) . . ?
C00X C007 C00N 116.7(3) . . ?
C00D C008 C004 120.1(3) . . ?
C010 C008 C004 119.1(3) . . ?
C010 C008 C00D 120.7(3) . . ?
C00G C009 C007 123.8(3) . . ?
C015 C009 C007 119.0(3) . . ?
C015 C009 C00G 117.2(3) . . ?
C00I C00A C005 120.3(3) . . ?
C00Y C00A C005 119.1(3) . . ?
C00Y C00A C00I 120.6(3) . . ?
C00K C00B C00C 118.9(3) . . ?
C00P C00B C00C 121.0(3) . . ?
C00P C00B C00K 120.0(3) . . ?
C00D C00C C00B 120.3(3) . . ?
C017 C00C C00B 120.1(3) . . ?
C017 C00C C00D 119.6(3) . . ?
C00C C00D C008 120.2(3) . . ?
C018 C00D C008 120.4(3) . . ?
C018 C00D C00C 119.4(3) . . ?
C00H C00E C00F 119.1(3) . . ?
C00T C00E C00F 119.0(3) . . ?
C00T C00E C00H 121.8(3) . . ?
C005 C00F C003 119.1(3) . . ?
C00E C00F C003 119.1(3) . . ?
C00E C00F C005 121.8(3) . . ?
C00J C00G C009 131.9(3) . . ?
C00V C00G C009 136.1(3) . . ?
C00V C00G C00J 91.7(3) . . ?
C00I C00H C00E 119.9(3) . . ?
C01D C00H C00E 120.6(3) . . ?
C01D C00H C00I 119.5(3) . . ?
C00H C00I C00A 120.2(3) . . ?
C01E C00I C00A 119.2(3) . . ?
C01E C00I C00H 120.6(3) . . ?
C014 C00J C00G 88.8(3) . . ?
C006 C00K C004 119.8(3) . . ?
C00B C00K C004 121.4(3) . . ?
C00B C00K C006 118.6(3) . . ?
C016 C00L C00S 125.0(3) . . ?
C01A C00L C00S 116.7(3) . . ?
C01A C00L C016 118.2(3) . . ?
C00W C00N C007 122.1(3) . . ?
C00S C00Q C00R 122.6(3) . . ?
C01B C00R C00Q 120.7(3) . . ?
C00Q C00S C00L 123.5(3) . . ?
C012 C00S C00L 119.4(3) . . ?
C012 C00S C00Q 117.1(3) . . ?
C011 C00U C00X 120.5(3) . . ?
C014 C00V C00G 88.9(3) . . ?
C011 C00W C00N 119.7(3) . . ?
C00U C00X C007 121.2(3) . . ?
C01B C00Z C012 121.7(4) . . ?
C00W C011 C00U 119.8(3) . . ?
C00Z C012 C00S 119.7(3) . . ?
C019 C013 C016 88.5(3) . . ?
C00V C014 C00J 89.6(3) . . ?
C009 C015 C003 114.0(3) . . ?
C013 C016 C00L 133.7(3) . . ?
C01C C016 C00L 136.1(3) . . ?
C01C C016 C013 89.9(3) . . ?
C01C C019 C013 91.1(3) . . ?
C00L C01A C006 116.2(3) . . ?
C00Z C01B C00R 118.2(3) . . ?
C019 C01C C016 87.6(3) . . ?

_olex2_exptl_crystal_mounting_method 'Standard mounting process'
_olex2_submission_original_sample_id Bip_ksk_kd120ar
_olex2_submission_special_instructions 'No special instructions were received'
