# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_230526kk2_auto
_database_code_depnum_ccdc_archive 'CCDC 2498496'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 O2'
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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                   7.6823(4)
_cell_length_b                   10.0325(5)
_cell_length_c                   14.5626(6)
_cell_angle_alpha                75.757(4)
_cell_angle_beta                 79.327(4)
_cell_angle_gamma                76.421(4)
_cell_volume                     1047.75(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.1720
_cell_measurement_theta_min      3.1340
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13654
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.189
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  60.00   92
  2  ω    -84.00  94.00   0.50    0.50    --    5.00   0.00   0.00  356
  3  ω     14.00  43.00   0.50    0.50    --  -46.70  46.00  87.26   58
  4  ω   -136.00 -37.00   0.50    0.50    --  -46.70  60.00 150.00  198
  5  ω   -136.00 -25.00   0.50    0.50    --  -46.70  50.00  90.00  222
  6  ω   -187.00 -26.00   0.50    0.50    --  -97.40  50.00  30.00  322
  7  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00 168.61  300
  8  ω   -187.00  -9.00   0.50    0.50    --  -97.40  45.00  -8.64  356
  9  ω   -187.00  -8.00   0.50    0.50    --  -97.40  10.00   0.00  358
 10  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00  -1.18  300
 11  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00 147.05  298
 12  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00  89.34  298
 13  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00  69.90  298
 14  ω   -187.00  -9.00   0.50    0.50    --  -97.40  45.00   7.29  356
 15  ω   -187.00  -8.00   0.50    0.50    --  -97.40  10.00 150.00  358
 16  ω   -187.00-118.00   0.50    0.50    --  -97.40  57.00  -6.26  138
 17  ω   -154.00 -79.00   0.50    0.50    --  -97.40  60.00 178.10  150
 18  ω   -164.00-138.00   0.50    0.50    --  -97.40  60.00   1.89   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1823008000
_diffrn_orient_matrix_UB_12      -0.0231160000
_diffrn_orient_matrix_UB_13      0.0597015000
_diffrn_orient_matrix_UB_21      0.0233133000
_diffrn_orient_matrix_UB_22      0.0893868000
_diffrn_orient_matrix_UB_23      0.0674004000
_diffrn_orient_matrix_UB_31      -0.0978545000
_diffrn_orient_matrix_UB_32      0.1326888000
_diffrn_orient_matrix_UB_33      -0.0634616000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3488
_reflns_number_total             3974
_reflns_odcompleteness_completeness 97.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0058(11)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+0.2492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C14(H14), C11(H11), C23(H23), C18(H18), C22(H22), C6(H6),
 C7(H7), C20(H20), C8(H8)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_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
O25 O 1.00317(14) 0.20586(11) 0.65279(7) 0.0259(3) Uani 1 1 d . . . . .
O27 O 0.34622(15) 0.89904(11) 0.49916(8) 0.0295(3) Uani 1 1 d . . . . .
C13 C 0.90960(19) 0.30495(15) 0.21508(11) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.990643 0.217634 0.213916 0.028 Uiso 1 1 calc R U . . .
C3 C 0.60044(18) 0.67407(14) 0.38832(10) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.57685(18) 0.69713(15) 0.48697(10) 0.0210(3) Uani 1 1 d . . . . .
C16 C 0.71724(18) 0.54463(15) 0.38552(10) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.57483(18) 0.70702(15) 0.21722(10) 0.0210(3) Uani 1 1 d . . . . .
C17 C 0.77373(18) 0.48254(15) 0.48034(10) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.68944(18) 0.58056(15) 0.53809(10) 0.0205(3) Uani 1 1 d . . . . .
C15 C 0.76247(18) 0.49050(15) 0.30011(10) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.68307(18) 0.56602(15) 0.21771(10) 0.0207(3) Uani 1 1 d . . . . .
C4 C 0.53440(18) 0.76058(15) 0.30207(10) 0.0210(3) Uani 1 1 d . . . . .
C21 C 0.71005(18) 0.55771(15) 0.63413(10) 0.0220(3) Uani 1 1 d . . . . .
C5 C 0.43840(19) 0.90102(15) 0.29651(11) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.410888 0.938990 0.352374 0.029 Uiso 1 1 calc R U . . .
C14 C 0.88207(19) 0.36069(15) 0.29459(11) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.944511 0.311293 0.347300 0.027 Uiso 1 1 calc R U . . .
C11 C 0.71221(19) 0.50429(15) 0.13797(10) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.654746 0.554445 0.083674 0.026 Uiso 1 1 calc R U . . .
C23 C 0.49765(19) 0.77610(15) 0.63685(11) 0.0239(3) Uani 1 1 d . . . . .
H23 H 0.432070 0.845812 0.670963 0.029 Uiso 1 1 calc R U . . .
C18 C 0.87618(18) 0.35797(15) 0.52254(10) 0.0218(3) Uani 1 1 d . . . . .
H18 H 0.931807 0.288483 0.486424 0.026 Uiso 1 1 calc R U . . .
C22 C 0.61281(19) 0.66390(16) 0.68288(11) 0.0240(3) Uani 1 1 d . . . . .
H22 H 0.627223 0.657523 0.747319 0.029 Uiso 1 1 calc R U . . .
C6 C 0.38437(19) 0.98330(15) 0.21249(11) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.320725 1.077109 0.210847 0.030 Uiso 1 1 calc R U . . .
C19 C 0.89812(18) 0.33409(15) 0.62030(10) 0.0218(3) Uani 1 1 d . . . . .
C29 C 0.83572(19) 0.30111(15) 0.05227(10) 0.0240(3) Uani 1 1 d . . . . .
C7 C 0.42212(19) 0.93032(16) 0.12970(11) 0.0251(3) Uani 1 1 d . . . . .
H7 H 0.383856 0.987313 0.071678 0.030 Uiso 1 1 calc R U . . .
C12 C 0.82085(18) 0.37373(15) 0.13496(10) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.81979(19) 0.43058(16) 0.67575(10) 0.0230(3) Uani 1 1 d . . . . .
H20 H 0.838704 0.412545 0.740685 0.028 Uiso 1 1 calc R U . . .
C24 C 0.47247(19) 0.79229(15) 0.54035(11) 0.0226(3) Uani 1 1 d . . . . .
C28 C 0.2278(2) 0.99023(16) 0.55557(12) 0.0283(4) Uani 1 1 d . . . . .
H28A H 0.142363 1.058011 0.516163 0.042 Uiso 1 1 calc R U . . .
H28B H 0.298777 1.040433 0.579636 0.042 Uiso 1 1 calc R U . . .
H28C H 0.161046 0.934799 0.609589 0.042 Uiso 1 1 calc R U . . .
C8 C 0.51558(19) 0.79434(16) 0.13255(11) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.540699 0.758562 0.075836 0.029 Uiso 1 1 calc R U . . .
C26 C 1.0258(2) 0.17154(16) 0.75073(11) 0.0274(4) Uani 1 1 d . . . . .
H26A H 1.080463 0.242100 0.764676 0.041 Uiso 1 1 calc R U . . .
H26B H 1.104849 0.079061 0.765205 0.041 Uiso 1 1 calc R U . . .
H26C H 0.907863 0.169695 0.790085 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7892(2) 0.40442(17) -0.04060(11) 0.0297(4) Uani 1 1 d . . . . .
H30A H 0.665868 0.458341 -0.029951 0.045 Uiso 1 1 calc R U . . .
H30B H 0.797729 0.352415 -0.090620 0.045 Uiso 1 1 calc R U . . .
H30C H 0.874182 0.468589 -0.060629 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7033(2) 0.19969(17) 0.08208(12) 0.0313(4) Uani 1 1 d . . . . .
H31A H 0.730506 0.134501 0.142238 0.047 Uiso 1 1 calc R U . . .
H31B H 0.715734 0.146709 0.032176 0.047 Uiso 1 1 calc R U . . .
H31C H 0.579330 0.253195 0.090839 0.047 Uiso 1 1 calc R U . . .
C32 C 1.0276(2) 0.21641(19) 0.03138(12) 0.0340(4) Uani 1 1 d . . . . .
H32A H 1.114856 0.278065 0.019120 0.051 Uiso 1 1 calc R U . . .
H32B H 1.035720 0.177067 -0.024919 0.051 Uiso 1 1 calc R U . . .
H32C H 1.054487 0.140055 0.086603 0.051 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
O25 C19 1.3728(17) . ?
O25 C26 1.4160(18) . ?
O27 C24 1.3635(18) . ?
O27 C28 1.4288(17) . ?
C13 C14 1.368(2) . ?
C13 C12 1.407(2) . ?
C3 C2 1.4824(19) . ?
C3 C16 1.3995(19) . ?
C3 C4 1.443(2) . ?
C2 C1 1.416(2) . ?
C2 C24 1.391(2) . ?
C16 C17 1.468(2) . ?
C16 C15 1.430(2) . ?
C9 C10 1.4619(19) . ?
C9 C4 1.421(2) . ?
C9 C8 1.409(2) . ?
C17 C1 1.4142(19) . ?
C17 C18 1.378(2) . ?
C1 C21 1.393(2) . ?
C15 C10 1.412(2) . ?
C15 C14 1.4174(19) . ?
C10 C11 1.405(2) . ?
C4 C5 1.4190(19) . ?
C21 C22 1.414(2) . ?
C21 C20 1.417(2) . ?
C5 C6 1.371(2) . ?
C11 C12 1.3840(19) . ?
C23 C22 1.371(2) . ?
C23 C24 1.419(2) . ?
C18 C19 1.419(2) . ?
C6 C7 1.391(2) . ?
C19 C20 1.372(2) . ?
C29 C12 1.528(2) . ?
C29 C30 1.532(2) . ?
C29 C31 1.537(2) . ?
C29 C32 1.536(2) . ?
C7 C8 1.379(2) . ?

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
C19 O25 C26 116.84(11) . . ?
C24 O27 C28 119.77(12) . . ?
C14 C13 C12 121.62(13) . . ?
C16 C3 C2 107.94(12) . . ?
C16 C3 C4 119.89(13) . . ?
C4 C3 C2 132.09(13) . . ?
C1 C2 C3 105.84(12) . . ?
C24 C2 C3 138.38(14) . . ?
C24 C2 C1 115.64(13) . . ?
C3 C16 C17 109.03(12) . . ?
C3 C16 C15 121.33(13) . . ?
C15 C16 C17 129.64(13) . . ?
C4 C9 C10 120.08(13) . . ?
C8 C9 C10 121.11(13) . . ?
C8 C9 C4 118.75(13) . . ?
C1 C17 C16 105.93(12) . . ?
C18 C17 C16 136.13(13) . . ?
C18 C17 C1 117.88(13) . . ?
C17 C1 C2 111.16(13) . . ?
C21 C1 C2 125.93(13) . . ?
C21 C1 C17 122.81(14) . . ?
C10 C15 C16 119.70(13) . . ?
C10 C15 C14 117.58(13) . . ?
C14 C15 C16 122.70(14) . . ?
C15 C10 C9 119.09(13) . . ?
C11 C10 C9 121.83(14) . . ?
C11 C10 C15 119.07(13) . . ?
C9 C4 C3 119.24(13) . . ?
C5 C4 C3 122.74(13) . . ?
C5 C4 C9 117.92(14) . . ?
C1 C21 C22 116.02(13) . . ?
C1 C21 C20 118.55(13) . . ?
C22 C21 C20 125.39(14) . . ?
C6 C5 C4 121.63(14) . . ?
C13 C14 C15 121.48(14) . . ?
C12 C11 C10 122.97(14) . . ?
C22 C23 C24 122.65(13) . . ?
C17 C18 C19 119.60(13) . . ?
C23 C22 C21 119.78(14) . . ?
C5 C6 C7 120.44(14) . . ?
O25 C19 C18 113.30(12) . . ?
C20 C19 O25 124.20(13) . . ?
C20 C19 C18 122.50(13) . . ?
C12 C29 C30 112.82(12) . . ?
C12 C29 C31 107.56(12) . . ?
C12 C29 C32 111.23(12) . . ?
C30 C29 C31 108.95(13) . . ?
C30 C29 C32 107.56(12) . . ?
C32 C29 C31 108.63(13) . . ?
C8 C7 C6 119.42(14) . . ?
C13 C12 C29 120.50(12) . . ?
C11 C12 C13 116.96(13) . . ?
C11 C12 C29 122.41(13) . . ?
C19 C20 C21 118.62(13) . . ?
O27 C24 C2 119.32(14) . . ?
O27 C24 C23 121.08(13) . . ?
C2 C24 C23 119.60(13) . . ?
C7 C8 C9 121.83(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.729
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# 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_250803kk_auto
_database_code_depnum_ccdc_archive 'CCDC 2498498'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-08-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 O2, C3 H6 O'
_chemical_formula_sum            'C32 H30 O3'
_chemical_formula_weight         462.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H24O2
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      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                   17.3008(3)
_cell_length_b                   7.44911(16)
_cell_length_c                   18.6556(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8618(17)
_cell_angle_gamma                90
_cell_volume                     2403.98(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.6170
_cell_measurement_theta_min      2.5140
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.717
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00  60.00  116
  2  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  90.00   92
  3  ω   -136.00  43.00   0.50    0.50    --  -46.70  10.00  60.00  358
  4  ω   -187.00  -8.00   0.50    1.46    --  -97.40  40.00   0.00  358
  5  ω   -187.00  -8.00   0.50    1.46    --  -97.40  30.00  30.00  358
  6  ω   -187.00 -26.00   0.50    1.46    --  -97.40  50.00 120.00  322
  7  ω   -187.00  -8.00   0.50    1.46    --  -97.40  30.00   0.00  358
  8  ω   -187.00 -26.00   0.50    1.46    --  -97.40  50.00 150.00  322
  9  ω   -149.00 -36.00   0.50    1.46    --  -97.40  50.00  60.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0442557000
_diffrn_orient_matrix_UB_12      0.0888869000
_diffrn_orient_matrix_UB_13      -0.0615533000
_diffrn_orient_matrix_UB_21      0.0553665000
_diffrn_orient_matrix_UB_22      0.0893576000
_diffrn_orient_matrix_UB_23      0.0547769000
_diffrn_orient_matrix_UB_31      0.0540918000
_diffrn_orient_matrix_UB_32      -0.1640040000
_diffrn_orient_matrix_UB_33      -0.0036391000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3990
_reflns_number_total             4616
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00104(16)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.044
_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)+(0.0491P)²+1.0845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C5(H5), C20(H20), C13(H13), C14(H14), C8(H8), C7(H7),
 C6(H6), C23(H23), C22(H22)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
2.c Idealised tetrahedral OH refined as rotating group:
 O27(H27)
;
_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
O25 O 0.40535(5) 0.10972(14) 0.66329(5) 0.0257(2) Uani 1 1 d . . . . .
O27 O 0.51250(6) 0.37740(17) 0.27706(5) 0.0336(3) Uani 1 1 d . . . . .
H27 H 0.477071 0.376135 0.245787 0.050 Uiso 1 1 calc R U . . .
O32 O 0.94339(7) 0.82206(17) 0.46889(7) 0.0484(3) Uani 1 1 d . . . . .
C10 C 0.74799(7) 0.42706(18) 0.50859(7) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.68245(7) 0.35469(18) 0.54322(7) 0.0206(3) Uani 1 1 d . . . . .
C16 C 0.61220(7) 0.33014(18) 0.50280(7) 0.0199(3) Uani 1 1 d . . . . .
C17 C 0.53689(7) 0.26364(18) 0.52728(7) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.60719(7) 0.36420(18) 0.42914(7) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.67409(8) 0.43165(18) 0.39192(7) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.74347(8) 0.46382(18) 0.43191(7) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.48860(7) 0.25449(18) 0.46554(7) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.52804(7) 0.31560(18) 0.40348(7) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.50601(8) 0.21637(19) 0.59237(7) 0.0219(3) Uani 1 1 d . . . . .
H18 H 0.536365 0.224991 0.635095 0.026 Uiso 1 1 calc R U . . .
C21 C 0.41218(8) 0.19527(19) 0.46765(7) 0.0220(3) Uani 1 1 d . . . . .
C19 C 0.42868(8) 0.15490(18) 0.59489(7) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.81654(8) 0.45579(18) 0.54911(7) 0.0221(3) Uani 1 1 d . . . . .
H11 H 0.859872 0.506569 0.525891 0.027 Uiso 1 1 calc R U . . .
C5 C 0.67446(8) 0.46278(19) 0.31710(7) 0.0245(3) Uani 1 1 d . . . . .
H5 H 0.628566 0.441947 0.289765 0.029 Uiso 1 1 calc R U . . .
C20 C 0.38200(8) 0.14338(19) 0.53494(7) 0.0227(3) Uani 1 1 d . . . . .
H20 H 0.330339 0.101376 0.538387 0.027 Uiso 1 1 calc R U . . .
C13 C 0.75820(8) 0.3356(2) 0.65381(7) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.761519 0.301536 0.702835 0.029 Uiso 1 1 calc R U . . .
C14 C 0.69054(8) 0.30828(19) 0.61648(7) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.647830 0.256778 0.640411 0.029 Uiso 1 1 calc R U . . .
C24 C 0.48457(8) 0.3153(2) 0.34037(7) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.82332(8) 0.41333(19) 0.62095(7) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.80900(8) 0.52741(19) 0.39495(7) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.855220 0.551878 0.421291 0.029 Uiso 1 1 calc R U . . .
C7 C 0.80758(8) 0.5546(2) 0.32233(8) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.852653 0.595154 0.298792 0.031 Uiso 1 1 calc R U . . .
C6 C 0.73947(8) 0.5224(2) 0.28291(7) 0.0255(3) Uani 1 1 d . . . . .
H6 H 0.738186 0.541656 0.232567 0.031 Uiso 1 1 calc R U . . .
C23 C 0.40710(8) 0.2493(2) 0.34055(7) 0.0264(3) Uani 1 1 d . . . . .
H23 H 0.379201 0.244668 0.296335 0.032 Uiso 1 1 calc R U . . .
C22 C 0.37106(8) 0.1926(2) 0.40126(7) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.319056 0.151748 0.399005 0.031 Uiso 1 1 calc R U . . .
C28 C 0.89602(8) 0.4502(2) 0.66605(7) 0.0266(3) Uani 1 1 d . . . . .
C26 C 0.32878(8) 0.0398(2) 0.67030(8) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.322939 -0.067764 0.640449 0.041 Uiso 1 1 calc R U . . .
H26B H 0.291148 0.130599 0.654707 0.041 Uiso 1 1 calc R U . . .
H26C H 0.319826 0.008636 0.720529 0.041 Uiso 1 1 calc R U . . .
C33 C 0.89991(9) 0.9492(2) 0.47257(9) 0.0343(4) Uani 1 1 d . . . . .
C29 C 0.96288(8) 0.5225(2) 0.62180(8) 0.0330(4) Uani 1 1 d . . . . .
H29A H 0.976200 0.434754 0.584831 0.049 Uiso 1 1 calc R U . . .
H29B H 1.007882 0.543254 0.653234 0.049 Uiso 1 1 calc R U . . .
H29C H 0.947401 0.635637 0.598979 0.049 Uiso 1 1 calc R U . . .
C30 C 0.87535(9) 0.5916(3) 0.72240(9) 0.0396(4) Uani 1 1 d . . . . .
H30A H 0.859410 0.702812 0.698334 0.059 Uiso 1 1 calc R U . . .
H30B H 0.920579 0.615256 0.753217 0.059 Uiso 1 1 calc R U . . .
H30C H 0.832864 0.546984 0.751641 0.059 Uiso 1 1 calc R U . . .
C31 C 0.92354(10) 0.2783(3) 0.70386(10) 0.0411(4) Uani 1 1 d . . . . .
H31A H 0.881779 0.230573 0.733229 0.062 Uiso 1 1 calc R U . . .
H31B H 0.968468 0.305582 0.734570 0.062 Uiso 1 1 calc R U . . .
H31C H 0.937953 0.188848 0.667922 0.062 Uiso 1 1 calc R U . . .
C35 C 0.84052(11) 0.9601(3) 0.53023(11) 0.0491(5) Uani 1 1 d . . . . .
H35A H 0.825094 0.838607 0.544226 0.074 Uiso 1 1 calc R U . . .
H35B H 0.795196 1.025843 0.512175 0.074 Uiso 1 1 calc R U . . .
H35C H 0.862503 1.022904 0.571953 0.074 Uiso 1 1 calc R U . . .
C34 C 0.90319(12) 1.1023(3) 0.42114(11) 0.0510(5) Uani 1 1 d . . . . .
H34A H 0.916580 1.212545 0.447138 0.076 Uiso 1 1 calc R U . . .
H34B H 0.852673 1.116856 0.397387 0.076 Uiso 1 1 calc R U . . .
H34C H 0.942475 1.077916 0.385111 0.076 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
O25 C19 1.3856(15) . ?
O25 C26 1.4312(16) . ?
O27 C24 1.3637(16) . ?
O32 C33 1.212(2) . ?
C10 C15 1.4198(18) . ?
C10 C9 1.4573(18) . ?
C10 C11 1.4132(19) . ?
C15 C16 1.4324(19) . ?
C15 C14 1.4147(19) . ?
C16 C17 1.4729(18) . ?
C16 C3 1.3989(18) . ?
C17 C1 1.4143(18) . ?
C17 C18 1.3797(18) . ?
C3 C4 1.4485(18) . ?
C3 C2 1.4885(18) . ?
C4 C9 1.4242(19) . ?
C4 C5 1.4150(19) . ?
C9 C8 1.4172(18) . ?
C1 C2 1.4272(18) . ?
C1 C21 1.3950(19) . ?
C2 C24 1.3876(19) . ?
C18 C19 1.4156(19) . ?
C21 C20 1.4205(19) . ?
C21 C22 1.4191(19) . ?
C19 C20 1.3724(19) . ?
C11 C12 1.380(2) . ?
C5 C6 1.3750(19) . ?
C13 C14 1.3681(19) . ?
C13 C12 1.4148(19) . ?
C24 C23 1.427(2) . ?
C12 C28 1.5275(19) . ?
C8 C7 1.370(2) . ?
C7 C6 1.400(2) . ?
C23 C22 1.368(2) . ?
C28 C29 1.529(2) . ?
C28 C30 1.534(2) . ?
C28 C31 1.535(2) . ?
C33 C35 1.501(2) . ?
C33 C34 1.491(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O25 C26 117.09(10) . . ?
C15 C10 C9 119.12(12) . . ?
C11 C10 C15 118.92(12) . . ?
C11 C10 C9 121.93(12) . . ?
C10 C15 C16 119.08(12) . . ?
C14 C15 C10 117.67(12) . . ?
C14 C15 C16 123.24(12) . . ?
C15 C16 C17 128.85(12) . . ?
C3 C16 C15 122.24(12) . . ?
C3 C16 C17 108.88(11) . . ?
C1 C17 C16 106.15(11) . . ?
C18 C17 C16 135.62(12) . . ?
C18 C17 C1 118.21(12) . . ?
C16 C3 C4 119.71(12) . . ?
C16 C3 C2 108.35(11) . . ?
C4 C3 C2 131.92(12) . . ?
C9 C4 C3 118.72(12) . . ?
C5 C4 C3 123.04(12) . . ?
C5 C4 C9 118.22(12) . . ?
C4 C9 C10 120.99(12) . . ?
C8 C9 C10 120.59(12) . . ?
C8 C9 C4 118.38(12) . . ?
C17 C1 C2 111.19(12) . . ?
C21 C1 C17 122.74(12) . . ?
C21 C1 C2 126.06(12) . . ?
C1 C2 C3 105.40(11) . . ?
C24 C2 C3 139.25(12) . . ?
C24 C2 C1 115.35(12) . . ?
C17 C18 C19 119.37(12) . . ?
C1 C21 C20 118.18(12) . . ?
C1 C21 C22 116.28(12) . . ?
C22 C21 C20 125.54(12) . . ?
O25 C19 C18 113.44(11) . . ?
C20 C19 O25 124.01(12) . . ?
C20 C19 C18 122.55(12) . . ?
C12 C11 C10 122.90(12) . . ?
C6 C5 C4 121.77(13) . . ?
C19 C20 C21 118.92(12) . . ?
C14 C13 C12 121.41(13) . . ?
C13 C14 C15 121.80(13) . . ?
O27 C24 C2 122.66(12) . . ?
O27 C24 C23 117.63(12) . . ?
C2 C24 C23 119.71(12) . . ?
C11 C12 C13 117.25(12) . . ?
C11 C12 C28 123.42(12) . . ?
C13 C12 C28 119.31(12) . . ?
C7 C8 C9 121.89(13) . . ?
C8 C7 C6 119.77(13) . . ?
C5 C6 C7 119.96(13) . . ?
C22 C23 C24 123.22(13) . . ?
C23 C22 C21 119.30(13) . . ?
C12 C28 C29 112.91(12) . . ?
C12 C28 C30 107.61(11) . . ?
C12 C28 C31 110.50(13) . . ?
C29 C28 C30 108.33(13) . . ?
C29 C28 C31 108.05(12) . . ?
C30 C28 C31 109.38(13) . . ?
O32 C33 C35 120.98(16) . . ?
O32 C33 C34 122.08(16) . . ?
C34 C33 C35 116.94(15) . . ?


_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.479
####################################################################### 
# 
# 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_250117kk_auto
_database_code_depnum_ccdc_archive 'CCDC 2498501'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-01-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C34 H22 O2'
_chemical_formula_sum            'C35 H23 Cl3 O2'
_chemical_formula_weight         581.88
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H22O2
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'
Cl Cl 0.3639 0.7018 '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                   13.3054(3)
_cell_length_b                   17.9492(3)
_cell_length_c                   12.5807(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.469(3)
_cell_angle_gamma                90
_cell_volume                     2689.59(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14169
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.9990
_cell_measurement_theta_min      4.5830
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.189
_diffrn_reflns_theta_min         4.455
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    0.50    --    5.00   0.00   0.00  356
  2  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  30.00   92
  3  ω    -84.00  94.00   0.50    0.50    --    5.00   0.00   0.00  356
  4  ω      4.00  42.00   0.50    0.50    --  -46.90  44.00  15.62   76
  5  ω   -187.00 -26.00   0.50    0.50    --  -97.40  50.00  -1.77  322
  6  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00 179.51  298
  7  ω   -144.00 -32.00   0.50    0.50    --  -97.40  52.00  -4.79  224
  8  ω   -186.00 -36.00   0.50    0.50    --  -97.40  58.00 108.02  300
  9  ω   -124.00 -38.00   0.50    0.50    --  -97.40  58.00 126.52  172
 10  ω   -185.00-100.00   0.50    0.50    --  -97.40  31.00  70.84  170
 11  ω   -179.00 -35.00   0.50    0.50    --  -97.40  55.00 167.90  288
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121189000
_diffrn_orient_matrix_UB_12      -0.0664231000
_diffrn_orient_matrix_UB_13      -0.0710095000
_diffrn_orient_matrix_UB_21      -0.1287415000
_diffrn_orient_matrix_UB_22      -0.0051346000
_diffrn_orient_matrix_UB_23      -0.0698679000
_diffrn_orient_matrix_UB_31      0.0025032000
_diffrn_orient_matrix_UB_32      0.0541211000
_diffrn_orient_matrix_UB_33      -0.0938186000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4765
_reflns_number_total             5211
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00066(19)
_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   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.076
_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)+(0.1022P)²+2.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C014(H014)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013)
2.c Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C012(H01A,H01B,H01C)
;
_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
Cl01 Cl 0.48725(6) 0.27318(4) 0.81141(7) 0.0436(2) Uani 1 1 d . . . . .
Cl02 Cl 0.60970(5) 0.35773(4) 0.71275(6) 0.0432(2) Uani 1 1 d . . . . .
Cl03 Cl 0.53552(7) 0.42807(4) 0.87283(7) 0.0480(2) Uani 1 1 d . . . . .
O004 O 0.66931(13) 0.43992(9) 0.31665(14) 0.0238(4) Uani 1 1 d . . . . .
O005 O 0.63239(13) 0.53085(8) 0.60673(14) 0.0229(3) Uani 1 1 d . . . . .
C006 C 0.82128(17) 0.42611(11) 0.63881(19) 0.0178(4) Uani 1 1 d . . . . .
C007 C 0.83704(17) 0.34905(11) 0.64895(19) 0.0185(4) Uani 1 1 d . . . . .
C008 C 0.89627(17) 0.31092(12) 0.75753(19) 0.0185(4) Uani 1 1 d . . . . .
C009 C 0.68249(18) 0.57534(12) 0.55611(19) 0.0191(4) Uani 1 1 d . . . . .
C00A C 0.80082(17) 0.29997(12) 0.55119(19) 0.0190(4) Uani 1 1 d . . . . .
C00B C 0.79513(17) 0.58226(12) 0.44869(19) 0.0190(4) Uani 1 1 d . . . . .
C00C C 0.82120(18) 0.71083(12) 0.38949(19) 0.0212(4) Uani 1 1 d . . . . .
C00D C 0.72705(17) 0.40750(12) 0.42584(19) 0.0194(4) Uani 1 1 d . . . . .
C00E C 0.87011(18) 0.46590(12) 0.74792(19) 0.0200(4) Uani 1 1 d . . . . .
H00E H 0.862420 0.518524 0.747838 0.024 Uiso 1 1 calc R U . . .
C00F C 0.76299(17) 0.45658(12) 0.52245(19) 0.0183(4) Uani 1 1 d . . . . .
C00G C 0.77974(17) 0.65939(12) 0.44625(19) 0.0195(4) Uani 1 1 d . . . . .
C00H C 0.72201(18) 0.69605(12) 0.50117(18) 0.0203(4) Uani 1 1 d . . . . .
C00I C 0.83753(18) 0.22459(12) 0.60132(19) 0.0197(4) Uani 1 1 d . . . . .
C00J C 0.67214(18) 0.65410(12) 0.5560(2) 0.0212(4) Uani 1 1 d . . . . .
H00J H 0.631680 0.677277 0.592979 0.025 Uiso 1 1 calc R U . . .
C00K C 0.72901(18) 0.77638(12) 0.4820(2) 0.0218(4) Uani 1 1 d . . . . .
C00L C 0.89611(18) 0.23146(12) 0.72674(19) 0.0192(4) Uani 1 1 d . . . . .
C00M C 0.74608(18) 0.32912(12) 0.43848(19) 0.0203(4) Uani 1 1 d . . . . .
H00M H 0.721568 0.297755 0.370698 0.024 Uiso 1 1 calc R U . . .
C00N C 0.74481(17) 0.53840(12) 0.50698(18) 0.0191(4) Uani 1 1 d . . . . .
C00O C 0.94305(18) 0.35059(12) 0.86113(19) 0.0220(4) Uani 1 1 d . . . . .
H00O H 0.983863 0.326512 0.935408 0.026 Uiso 1 1 calc R U . . .
C00P C 0.78764(18) 0.78530(13) 0.41179(19) 0.0223(5) Uani 1 1 d . . . . .
C00Q C 0.94423(19) 0.17005(13) 0.7983(2) 0.0236(5) Uani 1 1 d . . . . .
H00Q H 0.983053 0.174926 0.882200 0.028 Uiso 1 1 calc R U . . .
C00R C 0.82590(19) 0.15533(12) 0.5484(2) 0.0233(5) Uani 1 1 d . . . . .
H00R H 0.785267 0.149816 0.464721 0.028 Uiso 1 1 calc R U . . .
C00S C 0.92841(19) 0.42885(12) 0.8536(2) 0.0225(5) Uani 1 1 d . . . . .
H00S H 0.960341 0.457110 0.924903 0.027 Uiso 1 1 calc R U . . .
C00T C 0.54448(19) 0.56229(13) 0.6284(2) 0.0243(5) Uani 1 1 d . . . . .
H00A H 0.490577 0.587732 0.556645 0.036 Uiso 1 1 calc R U . . .
H00B H 0.576456 0.598135 0.693825 0.036 Uiso 1 1 calc R U . . .
H00C H 0.506147 0.522561 0.649533 0.036 Uiso 1 1 calc R U . . .
C00U C 0.85926(19) 0.55611(13) 0.3910(2) 0.0238(5) Uani 1 1 d . . . . .
H00U H 0.874961 0.504443 0.391576 0.029 Uiso 1 1 calc R U . . .
C00V C 0.9341(2) 0.10087(13) 0.7438(2) 0.0258(5) Uani 1 1 d . . . . .
H00V H 0.967711 0.058223 0.791095 0.031 Uiso 1 1 calc R U . . .
C00W C 0.80427(19) 0.85590(13) 0.3780(2) 0.0250(5) Uani 1 1 d . . . . .
H00W H 0.841908 0.862285 0.329795 0.030 Uiso 1 1 calc R U . . .
C00X C 0.8756(2) 0.09363(13) 0.6213(2) 0.0265(5) Uani 1 1 d . . . . .
H00X H 0.869066 0.045892 0.586223 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.88046(19) 0.68374(14) 0.3322(2) 0.0256(5) Uani 1 1 d . . . . .
H00Y H 0.908506 0.716393 0.292308 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.7651(2) 0.91716(13) 0.4157(2) 0.0273(5) Uani 1 1 d . . . . .
H00Z H 0.775925 0.965777 0.392779 0.033 Uiso 1 1 calc R U . . .
C010 C 0.8989(2) 0.60571(14) 0.3341(2) 0.0272(5) Uani 1 1 d . . . . .
H010 H 0.939992 0.586752 0.294757 0.033 Uiso 1 1 calc R U . . .
C011 C 0.6909(2) 0.83767(13) 0.5201(2) 0.0270(5) Uani 1 1 d . . . . .
H011 H 0.652661 0.831735 0.567775 0.032 Uiso 1 1 calc R U . . .
C012 C 0.6347(2) 0.39441(14) 0.2130(2) 0.0280(5) Uani 1 1 d . . . . .
H01A H 0.601465 0.425855 0.142013 0.042 Uiso 1 1 calc R U . . .
H01B H 0.579073 0.358069 0.211323 0.042 Uiso 1 1 calc R U . . .
H01C H 0.699998 0.368111 0.214762 0.042 Uiso 1 1 calc R U . . .
C013 C 0.7100(2) 0.90836(13) 0.4868(2) 0.0292(5) Uani 1 1 d . . . . .
H013 H 0.685103 0.951102 0.512891 0.035 Uiso 1 1 calc R U . . .
C014 C 0.5043(2) 0.36095(14) 0.7608(2) 0.0306(5) Uani 1 1 d . . . . .
H014 H 0.432031 0.375122 0.691741 0.037 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
Cl01 C014 1.751(3) . ?
Cl02 C014 1.758(3) . ?
Cl03 C014 1.757(3) . ?
O004 C00D 1.369(3) . ?
O004 C012 1.430(3) . ?
O005 C009 1.366(2) . ?
O005 C00T 1.430(2) . ?
C006 C007 1.396(3) . ?
C006 C00E 1.422(3) . ?
C006 C00F 1.425(3) . ?
C007 C008 1.413(3) . ?
C007 C00A 1.412(3) . ?
C008 C00L 1.478(3) . ?
C008 C00O 1.367(3) . ?
C009 C00J 1.420(3) . ?
C009 C00N 1.402(3) . ?
C00A C00I 1.481(3) . ?
C00A C00M 1.376(3) . ?
C00B C00G 1.398(3) . ?
C00B C00N 1.429(3) . ?
C00B C00U 1.423(3) . ?
C00C C00G 1.421(3) . ?
C00C C00P 1.475(3) . ?
C00C C00Y 1.372(3) . ?
C00D C00F 1.401(3) . ?
C00D C00M 1.426(3) . ?
C00E C00S 1.376(3) . ?
C00F C00N 1.487(3) . ?
C00G C00H 1.405(3) . ?
C00H C00J 1.375(3) . ?
C00H C00K 1.472(3) . ?
C00I C00L 1.420(3) . ?
C00I C00R 1.386(3) . ?
C00K C00P 1.424(3) . ?
C00K C011 1.383(3) . ?
C00L C00Q 1.386(3) . ?
C00O C00S 1.416(3) . ?
C00P C00W 1.385(3) . ?
C00Q C00V 1.396(3) . ?
C00R C00X 1.402(3) . ?
C00U C010 1.385(3) . ?
C00V C00X 1.389(4) . ?
C00W C00Z 1.388(3) . ?
C00Y C010 1.420(3) . ?
C00Z C013 1.396(3) . ?
C011 C013 1.394(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O004 C012 118.72(17) . . ?
C009 O005 C00T 117.94(16) . . ?
C007 C006 C00E 115.09(19) . . ?
C007 C006 C00F 117.70(19) . . ?
C00E C006 C00F 127.16(19) . . ?
C006 C007 C008 124.38(19) . . ?
C006 C007 C00A 124.0(2) . . ?
C00A C007 C008 111.51(19) . . ?
C007 C008 C00L 106.21(18) . . ?
C00O C008 C007 119.34(19) . . ?
C00O C008 C00L 134.4(2) . . ?
O005 C009 C00J 121.01(18) . . ?
O005 C009 C00N 115.87(18) . . ?
C00N C009 C00J 123.11(19) . . ?
C007 C00A C00I 106.23(18) . . ?
C00M C00A C007 118.60(19) . . ?
C00M C00A C00I 135.1(2) . . ?
C00G C00B C00N 117.33(19) . . ?
C00G C00B C00U 115.50(19) . . ?
C00U C00B C00N 127.2(2) . . ?
C00G C00C C00P 105.97(18) . . ?
C00Y C00C C00G 118.4(2) . . ?
C00Y C00C C00P 135.6(2) . . ?
O004 C00D C00F 115.14(19) . . ?
O004 C00D C00M 121.57(19) . . ?
C00F C00D C00M 123.3(2) . . ?
C00S C00E C006 120.6(2) . . ?
C006 C00F C00N 119.72(19) . . ?
C00D C00F C006 117.94(19) . . ?
C00D C00F C00N 122.32(19) . . ?
C00B C00G C00C 124.7(2) . . ?
C00B C00G C00H 124.05(19) . . ?
C00H C00G C00C 111.27(19) . . ?
C00G C00H C00K 106.84(18) . . ?
C00J C00H C00G 118.8(2) . . ?
C00J C00H C00K 134.3(2) . . ?
C00L C00I C00A 107.90(18) . . ?
C00R C00I C00A 132.1(2) . . ?
C00R C00I C00L 120.0(2) . . ?
C00H C00J C009 118.50(19) . . ?
C00P C00K C00H 107.70(19) . . ?
C011 C00K C00H 131.5(2) . . ?
C011 C00K C00P 120.8(2) . . ?
C00I C00L C008 108.13(18) . . ?
C00Q C00L C008 130.6(2) . . ?
C00Q C00L C00I 121.2(2) . . ?
C00A C00M C00D 118.44(19) . . ?
C009 C00N C00B 118.04(19) . . ?
C009 C00N C00F 120.19(18) . . ?
C00B C00N C00F 121.66(18) . . ?
C008 C00O C00S 117.5(2) . . ?
C00K C00P C00C 108.18(19) . . ?
C00W C00P C00C 131.8(2) . . ?
C00W C00P C00K 120.0(2) . . ?
C00L C00Q C00V 118.2(2) . . ?
C00I C00R C00X 118.4(2) . . ?
C00E C00S C00O 123.1(2) . . ?
C010 C00U C00B 120.3(2) . . ?
C00X C00V C00Q 120.8(2) . . ?
C00P C00W C00Z 119.0(2) . . ?
C00V C00X C00R 121.3(2) . . ?
C00C C00Y C010 118.4(2) . . ?
C00W C00Z C013 120.9(2) . . ?
C00U C010 C00Y 122.7(2) . . ?
C00K C011 C013 118.4(2) . . ?
C011 C013 C00Z 120.9(2) . . ?
Cl01 C014 Cl02 110.35(14) . . ?
Cl01 C014 Cl03 110.37(14) . . ?
Cl03 C014 Cl02 111.01(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.296
_oxdiff_exptl_absorpt_empirical_full_min 0.632
####################################################################### 
# 
# 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_241113kk3_auto
_database_code_depnum_ccdc_archive 'CCDC 2498499'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 F3 O4 S'
_chemical_formula_sum            'C30 H23 F3 O4 S'
_chemical_formula_weight         536.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H23F3O4S
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.36770(10)
_cell_length_b                   13.9097(2)
_cell_length_c                   16.4888(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.5040(10)
_cell_angle_gamma                90
_cell_volume                     2366.91(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14560
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.7160
_cell_measurement_theta_min      5.2930
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.171
_diffrn_reflns_theta_min         5.337
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    0.50    --    0.00  20.00 150.00  356
  2  ω    -89.00 -38.00   0.50    0.50    --    0.00  60.00  60.00  102
  3  ω   -187.00  -8.00   0.50    1.22    --  -97.80  30.00  90.00  358
  4  ω   -187.00 -25.00   0.50    1.22    --  -97.80  50.00 120.00  324
  5  ω   -187.00  -8.00   0.50    1.22    --  -97.80  30.00   0.00  358
  6  ω   -187.00  -8.00   0.50    1.22    --  -97.80  20.00  30.00  358
  7  ω   -186.00 -60.00   0.50    1.22    --  -97.80  40.00 120.00  252
  8  ω   -186.00 -68.00   0.50    1.22    --  -97.80   0.00   0.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0875839000
_diffrn_orient_matrix_UB_12      0.0754147000
_diffrn_orient_matrix_UB_13      0.0462455000
_diffrn_orient_matrix_UB_21      -0.1206569000
_diffrn_orient_matrix_UB_22      0.0579818000
_diffrn_orient_matrix_UB_23      0.0178398000
_diffrn_orient_matrix_UB_31      -0.0069142000
_diffrn_orient_matrix_UB_32      -0.0566929000
_diffrn_orient_matrix_UB_33      0.0797443000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4529
_reflns_number_total             4664
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0017(2)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.015
_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)+(0.0766P)²+1.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C24(H24), C11(H11), C6(H6), C22(H22), C7(H7), C8(H8), C19(H19),
 C13(H13), C20(H20), C5(H5)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_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
S26 S 0.17475(3) 0.41161(2) 0.80970(2) 0.01684(13) Uani 1 1 d . . . . .
F30 F 0.08538(10) 0.49652(7) 0.93398(6) 0.0320(2) Uani 1 1 d . . . . .
F28 F 0.10187(10) 0.34275(7) 0.94345(6) 0.0300(2) Uani 1 1 d . . . . .
F29 F 0.27291(10) 0.43105(8) 0.96054(6) 0.0336(2) Uani 1 1 d . . . . .
O25 O 0.22008(9) 0.51648(7) 0.79018(6) 0.0167(2) Uani 1 1 d . . . . .
O33 O 0.95013(9) 0.63346(8) 0.78450(6) 0.0198(2) Uani 1 1 d . . . . .
O32 O 0.04746(10) 0.40235(8) 0.77139(7) 0.0241(3) Uani 1 1 d . . . . .
O31 O 0.27311(10) 0.34283(8) 0.80142(7) 0.0263(3) Uani 1 1 d . . . . .
C4 C 0.33921(13) 0.43704(10) 0.60444(8) 0.0138(3) Uani 1 1 d . . . . .
C21 C 0.60878(13) 0.61145(10) 0.82986(8) 0.0153(3) Uani 1 1 d . . . . .
C15 C 0.60674(13) 0.40576(9) 0.57934(8) 0.0137(3) Uani 1 1 d . . . . .
C16 C 0.57051(12) 0.46250(9) 0.64623(8) 0.0136(3) Uani 1 1 d . . . . .
C9 C 0.37283(13) 0.38632(9) 0.53428(8) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.50793(12) 0.36795(9) 0.52303(8) 0.0137(3) Uani 1 1 d . . . . .
C1 C 0.56746(13) 0.55367(10) 0.76310(8) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.67145(13) 0.28891(9) 0.44759(8) 0.0144(3) Uani 1 1 d . . . . .
C18 C 0.35360(12) 0.54389(10) 0.79816(8) 0.0153(3) Uani 1 1 d . . . . .
C14 C 0.73677(13) 0.38123(10) 0.56989(8) 0.0155(3) Uani 1 1 d . . . . .
H14 H 0.803907 0.404742 0.608003 0.019 Uiso 1 1 calc R U . . .
C3 C 0.44196(13) 0.47019(9) 0.66271(8) 0.0138(3) Uani 1 1 d . . . . .
C24 C 0.77980(13) 0.54658(10) 0.71772(8) 0.0155(3) Uani 1 1 d . . . . .
H24 H 0.839308 0.523981 0.681702 0.019 Uiso 1 1 calc R U . . .
C17 C 0.65218(13) 0.51915(9) 0.70706(8) 0.0139(3) Uani 1 1 d . . . . .
C2 C 0.43847(12) 0.52208(10) 0.74126(8) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.54432(13) 0.31173(10) 0.45725(8) 0.0146(3) Uani 1 1 d . . . . .
H11 H 0.478295 0.288768 0.418098 0.018 Uiso 1 1 calc R U . . .
C23 C 0.82252(13) 0.60947(10) 0.78352(8) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.11135(13) 0.42721(10) 0.55403(9) 0.0174(3) Uani 1 1 d . . . . .
H6 H 0.023172 0.440968 0.560514 0.021 Uiso 1 1 calc R U . . .
C22 C 0.74068(13) 0.64100(10) 0.83907(8) 0.0163(3) Uani 1 1 d . . . . .
H22 H 0.771899 0.681823 0.882802 0.020 Uiso 1 1 calc R U . . .
C35 C 0.70922(13) 0.22363(10) 0.37874(8) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.14390(13) 0.37491(10) 0.48624(9) 0.0184(3) Uani 1 1 d . . . . .
H7 H 0.077646 0.352721 0.446893 0.022 Uiso 1 1 calc R U . . .
C8 C 0.27146(13) 0.35572(10) 0.47664(8) 0.0168(3) Uani 1 1 d . . . . .
H8 H 0.292129 0.320947 0.430012 0.020 Uiso 1 1 calc R U . . .
C19 C 0.38973(14) 0.60166(10) 0.86684(8) 0.0177(3) Uani 1 1 d . . . . .
H19 H 0.326895 0.617031 0.903112 0.021 Uiso 1 1 calc R U . . .
C13 C 0.76804(13) 0.32401(10) 0.50663(8) 0.0159(3) Uani 1 1 d . . . . .
H13 H 0.856161 0.307741 0.502503 0.019 Uiso 1 1 calc R U . . .
C20 C 0.51363(14) 0.63622(10) 0.88249(8) 0.0182(3) Uani 1 1 d . . . . .
H20 H 0.535471 0.676468 0.928305 0.022 Uiso 1 1 calc R U . . .
C34 C 1.00109(13) 0.69755(11) 0.84740(9) 0.0200(3) Uani 1 1 d . . . . .
H34A H 0.953812 0.758598 0.842500 0.030 Uiso 1 1 calc R U . . .
H34B H 1.093133 0.709165 0.842099 0.030 Uiso 1 1 calc R U . . .
H34C H 0.991255 0.668797 0.900720 0.030 Uiso 1 1 calc R U . . .
C5 C 0.20747(13) 0.45849(10) 0.61105(8) 0.0160(3) Uani 1 1 d . . . . .
H5 H 0.184798 0.495440 0.656018 0.019 Uiso 1 1 calc R U . . .
C36 C 0.75203(15) 0.12581(11) 0.41556(9) 0.0223(3) Uani 1 1 d . . . . .
H36A H 0.824865 0.135158 0.457264 0.033 Uiso 1 1 calc R U . . .
H36B H 0.778929 0.083789 0.372547 0.033 Uiso 1 1 calc R U . . .
H36C H 0.679564 0.096145 0.440335 0.033 Uiso 1 1 calc R U . . .
C37 C 0.82151(14) 0.26768(11) 0.33713(9) 0.0200(3) Uani 1 1 d . . . . .
H37A H 0.795034 0.330304 0.313923 0.030 Uiso 1 1 calc R U . . .
H37B H 0.844542 0.224836 0.293588 0.030 Uiso 1 1 calc R U . . .
H37C H 0.896679 0.276029 0.377293 0.030 Uiso 1 1 calc R U . . .
C27 C 0.15813(15) 0.42184(11) 0.91902(9) 0.0218(3) Uani 1 1 d . . . . .
C38 C 0.59634(14) 0.20719(11) 0.31317(9) 0.0205(3) Uani 1 1 d . . . . .
H38A H 0.527953 0.170658 0.336448 0.031 Uiso 1 1 calc R U . . .
H38B H 0.627054 0.171034 0.267774 0.031 Uiso 1 1 calc R U . . .
H38C H 0.561813 0.269368 0.293358 0.031 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
S26 O25 1.5752(10) . ?
S26 O32 1.4132(11) . ?
S26 O31 1.4144(11) . ?
S26 C27 1.8327(16) . ?
F30 C27 1.3208(18) . ?
F28 C27 1.3258(17) . ?
F29 C27 1.3211(18) . ?
O25 C18 1.4296(15) . ?
O33 C23 1.3630(16) . ?
O33 C34 1.4299(16) . ?
C4 C9 1.4265(19) . ?
C4 C3 1.4403(18) . ?
C4 C5 1.4125(19) . ?
C21 C1 1.3967(19) . ?
C21 C22 1.4220(19) . ?
C21 C20 1.4175(19) . ?
C15 C16 1.4353(18) . ?
C15 C10 1.4162(18) . ?
C15 C14 1.4136(18) . ?
C16 C3 1.3895(18) . ?
C16 C17 1.4767(18) . ?
C9 C10 1.4531(18) . ?
C9 C8 1.4133(18) . ?
C10 C11 1.4173(19) . ?
C1 C17 1.4182(18) . ?
C1 C2 1.4209(18) . ?
C12 C11 1.3797(19) . ?
C12 C35 1.5336(18) . ?
C12 C13 1.4150(18) . ?
C18 C2 1.3801(19) . ?
C18 C19 1.4097(19) . ?
C14 C13 1.3752(19) . ?
C3 C2 1.4863(18) . ?
C24 C17 1.3720(18) . ?
C24 C23 1.4305(19) . ?
C23 C22 1.378(2) . ?
C6 C7 1.402(2) . ?
C6 C5 1.3735(19) . ?
C35 C36 1.5379(19) . ?
C35 C37 1.5345(19) . ?
C35 C38 1.5324(18) . ?
C7 C8 1.3731(19) . ?
C19 C20 1.373(2) . ?

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
O25 S26 C27 100.79(6) . . ?
O32 S26 O25 106.09(6) . . ?
O32 S26 O31 123.11(7) . . ?
O32 S26 C27 105.95(7) . . ?
O31 S26 O25 112.00(6) . . ?
O31 S26 C27 106.51(7) . . ?
C18 O25 S26 122.24(8) . . ?
C23 O33 C34 116.87(11) . . ?
C9 C4 C3 118.47(12) . . ?
C5 C4 C9 118.72(12) . . ?
C5 C4 C3 122.66(13) . . ?
C1 C21 C22 118.01(12) . . ?
C1 C21 C20 116.33(12) . . ?
C20 C21 C22 125.66(13) . . ?
C10 C15 C16 118.80(12) . . ?
C14 C15 C16 122.69(12) . . ?
C14 C15 C10 118.40(12) . . ?
C15 C16 C17 129.80(12) . . ?
C3 C16 C15 121.28(12) . . ?
C3 C16 C17 108.93(11) . . ?
C4 C9 C10 120.27(12) . . ?
C8 C9 C4 118.07(12) . . ?
C8 C9 C10 121.66(12) . . ?
C15 C10 C9 119.77(12) . . ?
C15 C10 C11 118.54(12) . . ?
C11 C10 C9 121.69(12) . . ?
C21 C1 C17 123.09(12) . . ?
C21 C1 C2 126.00(12) . . ?
C17 C1 C2 110.91(12) . . ?
C11 C12 C35 122.43(12) . . ?
C11 C12 C13 117.52(12) . . ?
C13 C12 C35 119.97(12) . . ?
C2 C18 O25 123.62(12) . . ?
C2 C18 C19 122.26(12) . . ?
C19 C18 O25 113.97(11) . . ?
C13 C14 C15 121.33(12) . . ?
C4 C3 C2 131.19(12) . . ?
C16 C3 C4 120.46(12) . . ?
C16 C3 C2 108.16(11) . . ?
C17 C24 C23 119.46(12) . . ?
C1 C17 C16 105.82(11) . . ?
C24 C17 C16 135.93(12) . . ?
C24 C17 C1 118.18(12) . . ?
C1 C2 C3 105.66(11) . . ?
C18 C2 C1 113.94(12) . . ?
C18 C2 C3 140.31(12) . . ?
C12 C11 C10 122.86(12) . . ?
O33 C23 C24 112.85(12) . . ?
O33 C23 C22 124.95(12) . . ?
C22 C23 C24 122.20(12) . . ?
C5 C6 C7 119.73(13) . . ?
C23 C22 C21 118.95(12) . . ?
C12 C35 C36 108.43(11) . . ?
C12 C35 C37 110.68(11) . . ?
C37 C35 C36 109.10(11) . . ?
C38 C35 C12 112.25(11) . . ?
C38 C35 C36 108.57(12) . . ?
C38 C35 C37 107.75(11) . . ?
C8 C7 C6 120.07(13) . . ?
C7 C8 C9 121.75(13) . . ?
C20 C19 C18 121.50(13) . . ?
C14 C13 C12 121.25(12) . . ?
C19 C20 C21 119.57(13) . . ?
C6 C5 C4 121.58(13) . . ?
F30 C27 S26 110.73(10) . . ?
F30 C27 F28 108.67(13) . . ?
F30 C27 F29 109.21(13) . . ?
F28 C27 S26 108.67(10) . . ?
F29 C27 S26 110.62(11) . . ?
F29 C27 F28 108.89(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_230917kk_auto
_database_code_depnum_ccdc_archive 'CCDC 2498502'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 O2, C4 H8 O2'
_chemical_formula_sum            'C36 H26 O4'
_chemical_formula_weight         522.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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                   8.01237(13)
_cell_length_b                   11.7893(2)
_cell_length_c                   14.1489(3)
_cell_angle_alpha                108.7875(18)
_cell_angle_beta                 98.5955(15)
_cell_angle_gamma                94.2027(15)
_cell_volume                     1240.52(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12926
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7200
_cell_measurement_theta_min      3.3420
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18236
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.032
_diffrn_reflns_theta_min         3.356
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00  90.00  116
  2  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00 150.00  116
  3  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  30.00   92
  4  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00   0.00  116
  5  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  90.00   92
  6  ω   -136.00  42.00   0.50    0.50    --  -46.90  40.00 173.93  356
  7  ω      4.00  42.00   0.50    0.50    --  -46.90  44.00   1.64   76
  8  ω   -187.00 -26.00   0.50    0.50    --  -97.40  50.00 163.90  322
  9  ω   -187.00  -8.00   0.50    0.50    --  -97.40  30.00   0.00  358
 10  ω   -187.00  -8.00   0.50    0.50    --  -97.40  20.00 120.00  358
 11  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00  -7.83  300
 12  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00   0.33  300
 13  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00 130.59  298
 14  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00 112.65  298
 15  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00  48.11  300
 16  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00  68.04  300
 17  ω   -187.00 -38.00   0.50    0.50    --  -97.40  60.00 178.83  298
 18  ω   -187.00  -8.00   0.50    0.50    --  -97.40  43.00  -8.44  358
 19  ω     14.00  42.00   0.50    0.50    --  -46.90  46.00  86.55   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1608192000
_diffrn_orient_matrix_UB_12      0.0699770000
_diffrn_orient_matrix_UB_13      0.0769900000
_diffrn_orient_matrix_UB_21      -0.0886564000
_diffrn_orient_matrix_UB_22      -0.0063076000
_diffrn_orient_matrix_UB_23      0.0879139000
_diffrn_orient_matrix_UB_31      0.0688323000
_diffrn_orient_matrix_UB_32      -0.1201727000
_diffrn_orient_matrix_UB_33      -0.0055486000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4315
_reflns_number_total             4699
_reflns_odcompleteness_completeness 98.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0039(5)
_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   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.076
_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)+(0.0744P)²+0.2616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C6(H6), C32(H32), C27(H27), C3(H3), C16(H16), C15(H15),
 C30(H30), C23(H23), C4(H4), C28(H28), C22(H22), C2(H2), C31(H31), C18(H18)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C)
2.d Idealised tetrahedral OH refined as rotating group:
 O33(H33), O34(H34)
;
_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
O33 O 0.31243(10) 0.70316(7) 0.92129(6) 0.0224(2) Uani 1 1 d . . . . .
H33 H 0.389616 0.751593 0.965830 0.034 Uiso 1 1 calc R U . . .
O34 O 0.52565(10) 0.89538(7) 0.83631(6) 0.0225(2) Uani 1 1 d . . . . .
H34 H 0.514586 0.968618 0.847590 0.034 Uiso 1 1 calc R U . . .
C25 C 0.55812(14) 0.41981(10) 0.58471(8) 0.0175(2) Uani 1 1 d . . . . .
C9 C 0.66115(13) 0.76787(10) 0.91346(8) 0.0179(2) Uani 1 1 d . . . . .
C13 C 0.87368(13) 0.85712(10) 1.07042(8) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.55141(14) 0.66202(10) 0.83369(8) 0.0181(2) Uani 1 1 d . . . . .
C11 C 0.73217(14) 0.98590(10) 0.98950(8) 0.0193(2) Uani 1 1 d . . . . .
H11 H 0.716313 1.064104 0.987209 0.023 Uiso 1 1 calc R U . . .
C7 C 0.81139(14) 0.63696(10) 0.99673(8) 0.0198(2) Uani 1 1 d . . . . .
H7 H 0.754346 0.566581 0.943588 0.024 Uiso 1 1 calc R U . . .
C6 C 0.91928(14) 0.62457(11) 1.07548(9) 0.0210(2) Uani 1 1 d . . . . .
H6 H 0.934218 0.545813 1.076680 0.025 Uiso 1 1 calc R U . . .
C14 C 0.98920(13) 0.84407(10) 1.15237(8) 0.0184(2) Uani 1 1 d . . . . .
C1 C 1.07994(14) 0.94852(11) 1.23123(8) 0.0205(3) Uani 1 1 d . . . . .
C5 C 1.01112(14) 0.72750(11) 1.15680(8) 0.0202(3) Uani 1 1 d . . . . .
C32 C 0.78136(14) 0.37453(11) 0.48394(9) 0.0215(3) Uani 1 1 d . . . . .
H32 H 0.895574 0.389471 0.475812 0.026 Uiso 1 1 calc R U . . .
C27 C 0.21962(14) 0.36785(10) 0.60750(9) 0.0200(2) Uani 1 1 d . . . . .
H27 H 0.106829 0.348609 0.615982 0.024 Uiso 1 1 calc R U . . .
C29 C 0.44503(14) 0.32486(10) 0.50787(8) 0.0193(2) Uani 1 1 d . . . . .
C17 C 0.32935(14) 0.46713(10) 0.68438(8) 0.0182(2) Uani 1 1 d . . . . .
C3 C 1.20930(15) 0.81886(12) 1.31619(9) 0.0248(3) Uani 1 1 d . . . . .
H3 H 1.283551 0.810420 1.371819 0.030 Uiso 1 1 calc R U . . .
C16 C 1.05217(14) 1.06557(11) 1.22620(9) 0.0220(3) Uani 1 1 d . . . . .
H16 H 1.113258 1.135703 1.277907 0.026 Uiso 1 1 calc R U . . .
C15 C 0.94064(14) 1.07816(10) 1.14923(8) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.923778 1.156797 1.148429 0.025 Uiso 1 1 calc R U . . .
C30 C 0.50302(15) 0.25928(10) 0.42033(9) 0.0215(3) Uani 1 1 d . . . . .
H30 H 0.427530 0.196946 0.368186 0.026 Uiso 1 1 calc R U . . .
C10 C 0.63990(14) 0.88441(11) 0.91363(8) 0.0190(2) Uani 1 1 d . . . . .
C23 C 0.83805(14) 0.54151(10) 0.65046(8) 0.0197(2) Uani 1 1 d . . . . .
H23 H 0.952380 0.558425 0.643380 0.024 Uiso 1 1 calc R U . . .
C12 C 0.84753(14) 0.97414(10) 1.06878(8) 0.0184(2) Uani 1 1 d . . . . .
C4 C 1.12108(14) 0.71679(11) 1.23977(9) 0.0226(3) Uani 1 1 d . . . . .
H4 H 1.135174 0.638978 1.243598 0.027 Uiso 1 1 calc R U . . .
C28 C 0.27435(14) 0.30146(10) 0.52339(9) 0.0210(2) Uani 1 1 d . . . . .
H28 H 0.198041 0.237665 0.473202 0.025 Uiso 1 1 calc R U . . .
C22 C 0.78323(14) 0.60986(10) 0.73437(8) 0.0189(2) Uani 1 1 d . . . . .
H22 H 0.860219 0.672986 0.784786 0.023 Uiso 1 1 calc R U . . .
C8 C 0.78131(13) 0.75359(10) 0.99171(8) 0.0184(2) Uani 1 1 d . . . . .
C19 C 0.38182(14) 0.63630(10) 0.84210(8) 0.0187(2) Uani 1 1 d . . . . .
C2 C 1.18979(14) 0.93307(11) 1.31187(9) 0.0236(3) Uani 1 1 d . . . . .
H2 H 1.251886 1.002044 1.364432 0.028 Uiso 1 1 calc R U . . .
O35 O 0.39088(10) 0.17398(7) 0.73744(6) 0.0234(2) Uani 1 1 d . . . . .
O37 O 0.52345(10) 0.14629(7) 0.87813(6) 0.0225(2) Uani 1 1 d . . . . .
C38 C 0.33650(15) 0.04469(11) 0.69280(9) 0.0237(3) Uani 1 1 d . . . . .
H38A H 0.268640 0.016855 0.736038 0.028 Uiso 1 1 calc R U . . .
H38B H 0.436480 0.000070 0.685848 0.028 Uiso 1 1 calc R U . . .
C36 C 0.48393(13) 0.21308(10) 0.83039(8) 0.0200(2) Uani 1 1 d . . . . .
C21 C 0.61121(14) 0.58878(10) 0.74858(8) 0.0177(2) Uani 1 1 d . . . . .
C40 C 0.53152(15) 0.34634(11) 0.86970(9) 0.0247(3) Uani 1 1 d . . . . .
H40A H 0.557374 0.373846 0.814472 0.037 Uiso 1 1 calc R U . . .
H40B H 0.631957 0.367700 0.923887 0.037 Uiso 1 1 calc R U . . .
H40C H 0.436596 0.385352 0.896657 0.037 Uiso 1 1 calc R U . . .
C39 C 0.2303(2) 0.02364(13) 0.59024(10) 0.0372(3) Uani 1 1 d . . . . .
H39A H 0.299823 0.049939 0.547835 0.056 Uiso 1 1 calc R U . . .
H39B H 0.133484 0.069858 0.598195 0.056 Uiso 1 1 calc R U . . .
H39C H 0.188489 -0.062612 0.557810 0.056 Uiso 1 1 calc R U . . .
C31 C 0.66941(15) 0.28391(11) 0.40844(9) 0.0230(3) Uani 1 1 d . . . . .
H31 H 0.706620 0.238533 0.348430 0.028 Uiso 1 1 calc R U . . .
C18 C 0.27334(13) 0.54025(10) 0.76941(8) 0.0191(2) Uani 1 1 d . . . . .
H18 H 0.159559 0.524267 0.777826 0.023 Uiso 1 1 calc R U . . .
C24 C 0.72787(14) 0.44437(10) 0.57214(8) 0.0189(2) Uani 1 1 d . . . . .
C26 C 0.49987(13) 0.49145(10) 0.67261(8) 0.0173(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O33 C19 1.3665(13) . ?
O34 C10 1.3640(13) . ?
C25 C29 1.4245(15) . ?
C25 C24 1.4188(16) . ?
C25 C26 1.4257(16) . ?
C9 C20 1.4965(15) . ?
C9 C10 1.3960(16) . ?
C9 C8 1.4164(15) . ?
C13 C14 1.4282(15) . ?
C13 C12 1.4175(16) . ?
C13 C8 1.4225(16) . ?
C20 C19 1.4014(16) . ?
C20 C21 1.4101(16) . ?
C11 C10 1.3915(16) . ?
C11 C12 1.3931(15) . ?
C7 C6 1.3586(16) . ?
C7 C8 1.4353(16) . ?
C6 C5 1.4334(16) . ?
C14 C1 1.4252(16) . ?
C14 C5 1.4182(16) . ?
C1 C16 1.4361(17) . ?
C1 C2 1.4024(16) . ?
C5 C4 1.4045(15) . ?
C32 C31 1.3874(16) . ?
C32 C24 1.4032(16) . ?
C27 C17 1.4385(15) . ?
C27 C28 1.3519(17) . ?
C29 C30 1.3985(16) . ?
C29 C28 1.4380(16) . ?
C17 C18 1.3936(16) . ?
C17 C26 1.4205(15) . ?
C3 C4 1.3877(18) . ?
C3 C2 1.3865(18) . ?
C16 C15 1.3562(16) . ?
C15 C12 1.4384(15) . ?
C30 C31 1.3898(17) . ?
C23 C22 1.3577(16) . ?
C23 C24 1.4355(16) . ?
C22 C21 1.4376(15) . ?
C19 C18 1.3907(15) . ?
O35 C38 1.4534(15) . ?
O35 C36 1.3281(14) . ?
O37 C36 1.2214(14) . ?
C38 C39 1.5031(16) . ?
C36 C40 1.4863(17) . ?
C21 C26 1.4271(15) . ?

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
C29 C25 C26 120.15(10) . . ?
C24 C25 C29 119.60(10) . . ?
C24 C25 C26 120.23(10) . . ?
C10 C9 C20 119.31(9) . . ?
C10 C9 C8 118.83(10) . . ?
C8 C9 C20 121.81(10) . . ?
C12 C13 C14 119.79(10) . . ?
C12 C13 C8 119.68(10) . . ?
C8 C13 C14 120.51(10) . . ?
C19 C20 C9 119.07(10) . . ?
C19 C20 C21 118.59(10) . . ?
C21 C20 C9 122.32(10) . . ?
C10 C11 C12 120.76(10) . . ?
C6 C7 C8 121.73(11) . . ?
C7 C6 C5 121.57(11) . . ?
C1 C14 C13 119.98(11) . . ?
C5 C14 C13 120.21(10) . . ?
C5 C14 C1 119.79(10) . . ?
C14 C1 C16 118.66(10) . . ?
C2 C1 C14 118.75(11) . . ?
C2 C1 C16 122.57(11) . . ?
C14 C5 C6 118.18(10) . . ?
C4 C5 C6 122.50(11) . . ?
C4 C5 C14 119.32(11) . . ?
C31 C32 C24 120.78(10) . . ?
C28 C27 C17 121.10(10) . . ?
C25 C29 C28 118.23(10) . . ?
C30 C29 C25 119.08(10) . . ?
C30 C29 C28 122.68(10) . . ?
C18 C17 C27 122.10(10) . . ?
C18 C17 C26 119.17(10) . . ?
C26 C17 C27 118.72(10) . . ?
C2 C3 C4 120.42(10) . . ?
C15 C16 C1 121.43(11) . . ?
C16 C15 C12 120.94(11) . . ?
C31 C30 C29 121.01(10) . . ?
O34 C10 C9 117.56(10) . . ?
O34 C10 C11 121.03(10) . . ?
C11 C10 C9 121.40(10) . . ?
C22 C23 C24 121.76(10) . . ?
C13 C12 C15 119.18(10) . . ?
C11 C12 C13 119.34(10) . . ?
C11 C12 C15 121.48(10) . . ?
C3 C4 C5 120.58(11) . . ?
C27 C28 C29 121.74(10) . . ?
C23 C22 C21 121.43(10) . . ?
C9 C8 C13 119.94(10) . . ?
C9 C8 C7 122.29(10) . . ?
C13 C8 C7 117.74(10) . . ?
O33 C19 C20 122.63(10) . . ?
O33 C19 C18 115.83(10) . . ?
C18 C19 C20 121.54(10) . . ?
C3 C2 C1 121.13(11) . . ?
C36 O35 C38 116.61(9) . . ?
O35 C38 C39 106.62(10) . . ?
O35 C36 C40 112.52(10) . . ?
O37 C36 O35 123.26(11) . . ?
O37 C36 C40 124.21(10) . . ?
C20 C21 C22 121.83(10) . . ?
C20 C21 C26 120.26(10) . . ?
C26 C21 C22 117.90(10) . . ?
C32 C31 C30 120.22(11) . . ?
C19 C18 C17 120.86(10) . . ?
C25 C24 C23 118.21(10) . . ?
C32 C24 C25 119.28(10) . . ?
C32 C24 C23 122.50(10) . . ?
C25 C26 C21 120.44(10) . . ?
C17 C26 C25 119.99(10) . . ?
C17 C26 C21 119.56(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_221214kk2_auto
_database_code_depnum_ccdc_archive 'CCDC 2498497'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.75(C H Cl3), 0.5(C60 H50 O4)'
_chemical_formula_sum            'C30.75 H25.75 Cl2.25 O2'
_chemical_formula_weight         507.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.3639 0.7018 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8054(5)
_cell_length_b                   23.0253(5)
_cell_length_c                   25.2516(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.763(2)
_cell_angle_gamma                90
_cell_volume                     11082.3(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    23153
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7740
_cell_measurement_theta_min      2.6190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84896
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.813
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00  30.00   92
  2  ω    -84.00 -26.00   0.50    3.98    --    5.00  50.00  60.00  116
  3  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00 150.00   92
  4  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00   0.00   92
  5  ω    -84.00 -38.00   0.50    3.98    --    5.00  60.00  60.00   92
  6  ω     14.00  43.00   0.50    3.98    --  -46.80  46.00   3.34   58
  7  ω   -187.00 -38.00   0.50   15.91    --  -97.40  60.00 172.51  298
  8  ω   -187.00  -8.00   0.50   15.91    --  -97.40  14.00 161.11  358
  9  ω   -187.00 -29.00   0.50   15.91    --  -97.40  52.00 179.99  316
 10  ω   -187.00  -8.00   0.50   15.91    --  -97.40   0.00 120.00  358
 11  ω   -187.00 -38.00   0.50   15.91    --  -97.40  60.00 100.33  298
 12  ω   -187.00 -91.00   0.50   15.91    --  -97.40  60.00 107.48  192
 13  ω   -180.00-117.00   0.50   15.91    --  -97.40  47.00  91.19  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0254566000
_diffrn_orient_matrix_UB_12      0.0000774000
_diffrn_orient_matrix_UB_13      0.0632436000
_diffrn_orient_matrix_UB_21      -0.0739968000
_diffrn_orient_matrix_UB_22      -0.0178136000
_diffrn_orient_matrix_UB_23      0.0027062000
_diffrn_orient_matrix_UB_31      0.0204982000
_diffrn_orient_matrix_UB_32      -0.0645585000
_diffrn_orient_matrix_UB_33      -0.0006036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14230
_reflns_number_total             21400
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         21400
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1631P)²+5.1932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2739
_refine_ls_wR_factor_ref         0.2934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C03Y, C03Z, C040, C044, C045
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C03Y \\sim C03Z \\sim C040 \\sim C045: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C03Y, C040, C045, C046
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C03H(H10), C03V(H11), C03W(H12)
5.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C01G(H01G), C01H(H01H), C01L(H01L), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C029(H029), C02B(H02B),
 C02C(H02C), C02F(H02F), C02G(H02G), C02H(H02H), C02J(H02J), C02L(H02L),
 C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C034(H034), C035(H035), C037(H037), C03A(H1), C03B(H03G), C03C(H2), C03G(H4),
 C03I(H5), C03K(H6)
5.c Idealised Me refined as rotating group:
 C031(H03A,H03B,H03C), C032(H03D,H03E,H03F), C036(H03,H,HA), C03D(H3,HB,HC),
 C03E(H03H,H03I,H03J), C03J(H03K,H03L,H03M), C03N(H03N,H03O,H03P), C03O(H03Q,
 H03R,H03S), C03P(H03T,H03U,H03V), C03R(H7,HD,HE), C03S(H8,HF,HG), C03T(H03W,
 H03X,H03Y), C03U(H03Z,HH,HI), C03Z(H9,HJ,HK), C040(H04A,H04B,H04C), C043(H04D,
 H04E,H04F), C044(H04G,H04H,H04I), C045(H04J,H04K,H04L), C046(H04M,H04N,H04O),
 C047(H04P,H04Q,H04R)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl16 Cl 0.63805(6) 0.68494(6) 0.46116(6) 0.0824(4) Uani 1 1 d . . . . .
Cl17 Cl 0.64436(7) 0.78276(6) 0.39225(6) 0.0813(4) Uani 1 1 d . . . . .
Cl8 Cl 0.85208(7) 0.79991(6) 0.07800(6) 0.0815(4) Uani 1 1 d . . . . .
Cl6 Cl 0.98654(7) 0.74498(7) 0.08276(7) 0.0905(4) Uani 1 1 d . . . . .
Cl15 Cl 0.50938(7) 0.73166(7) 0.38897(7) 0.0967(4) Uani 1 1 d . . . . .
Cl7 Cl 0.85829(8) 0.70131(8) 0.00892(7) 0.1013(5) Uani 1 1 d . . . . .
Cl Cl 1.02334(8) 0.58118(7) 0.36481(7) 0.0930(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97081(9) 0.49505(8) 0.42613(7) 0.1048(5) Uani 1 1 d . . . . .
Cl2 Cl 1.05857(10) 0.46065(9) 0.35821(11) 0.1375(8) Uani 1 1 d . . . . .
O00E O 0.83903(13) 0.55062(12) 0.31814(10) 0.0524(6) Uani 1 1 d . . . . .
O00H O 0.51386(15) 0.37080(14) 0.32566(12) 0.0641(8) Uani 1 1 d . . . . .
O00I O 0.98508(15) 0.37296(14) 0.18629(12) 0.0635(7) Uani 1 1 d . . . . .
O00J O 0.69768(14) 0.20558(14) 0.32095(12) 0.0629(7) Uani 1 1 d . . . . .
O00K O 0.81173(14) 0.20024(14) 0.21605(12) 0.0632(7) Uani 1 1 d . . . . .
O00L O 0.65973(16) 0.55308(15) 0.19103(11) 0.0678(8) Uani 1 1 d . . . . .
O00M O 0.89809(15) 0.39011(15) 0.47595(12) 0.0685(8) Uani 1 1 d . . . . .
O00N O 0.59955(18) 0.36357(16) 0.04249(12) 0.0770(9) Uani 1 1 d . . . . .
C00O C 0.70454(19) 0.50099(17) 0.38173(14) 0.0464(8) Uani 1 1 d . . . . .
C00P C 0.88581(19) 0.29932(18) 0.35594(16) 0.0514(9) Uani 1 1 d . . . . .
C00Q C 0.77825(19) 0.52340(17) 0.32284(15) 0.0481(8) Uani 1 1 d . . . . .
C00R C 0.67292(19) 0.49505(18) 0.42751(15) 0.0491(8) Uani 1 1 d . . . . .
C00S C 0.66406(19) 0.46617(17) 0.33841(15) 0.0486(8) Uani 1 1 d . . . . .
C00T C 0.93526(19) 0.26528(17) 0.33818(15) 0.0490(8) Uani 1 1 d . . . . .
C00U C 0.76252(19) 0.52858(17) 0.37367(14) 0.0479(8) Uani 1 1 d . . . . .
H00U H 0.791858 0.551075 0.402377 0.057 Uiso 1 1 calc R U . . .
C00V C 0.6895(2) 0.28991(18) 0.19821(16) 0.0524(9) Uani 1 1 d . . . . .
C00W C 1.00217(19) 0.27240(18) 0.37980(16) 0.0509(9) Uani 1 1 d . . . . .
C00X C 0.8249(2) 0.49190(19) 0.07985(14) 0.0525(9) Uani 1 1 d . . . . .
C00Y C 0.6189(2) 0.28301(18) 0.16950(16) 0.0528(9) Uani 1 1 d . . . . .
C00Z C 0.6920(2) 0.52252(18) 0.48062(16) 0.0520(9) Uani 1 1 d . . . . .
C010 C 0.67893(19) 0.46136(17) 0.28799(15) 0.0486(8) Uani 1 1 d . . . . .
C011 C 0.7902(2) 0.49727(18) 0.12422(14) 0.0506(9) Uani 1 1 d . . . . .
C012 C 0.6099(2) 0.43718(18) 0.35440(16) 0.0520(9) Uani 1 1 d . . . . .
C013 C 0.8284(2) 0.46144(17) 0.16771(15) 0.0501(9) Uani 1 1 d . . . . .
C014 C 0.5712(2) 0.25068(18) 0.19152(17) 0.0534(9) Uani 1 1 d . . . . .
C015 C 0.6171(2) 0.45586(18) 0.41225(15) 0.0511(9) Uani 1 1 d . . . . .
C016 C 0.81453(19) 0.30034(17) 0.32781(15) 0.0484(8) Uani 1 1 d . . . . .
C017 C 0.79080(19) 0.26593(18) 0.27995(16) 0.0521(9) Uani 1 1 d . . . . .
C018 C 0.8792(2) 0.45209(19) 0.09578(15) 0.0533(9) Uani 1 1 d . . . . .
C019 C 0.7375(2) 0.49195(17) 0.27941(15) 0.0486(8) Uani 1 1 d . . . . .
C01A C 0.71479(19) 0.26317(18) 0.24967(15) 0.0495(8) Uani 1 1 d . . . . .
C01B C 0.56714(19) 0.40080(18) 0.31433(16) 0.0521(9) Uani 1 1 d . . . . .
C01C C 0.8126(2) 0.45820(17) 0.21844(15) 0.0490(8) Uani 1 1 d . . . . .
C01E C 0.9194(2) 0.4362(2) 0.05796(16) 0.0555(9) Uani 1 1 d . . . . .
C01F C 0.8837(2) 0.43299(18) 0.15348(15) 0.0523(9) Uani 1 1 d . . . . .
C01G C 0.8576(2) 0.42275(18) 0.25880(16) 0.0514(9) Uani 1 1 d . . . . .
H01G H 0.849752 0.418773 0.294103 0.062 Uiso 1 1 calc R U . . .
C01H C 0.91102(19) 0.23257(18) 0.29086(16) 0.0520(9) Uani 1 1 d . . . . .
H01H H 0.942984 0.209889 0.277537 0.062 Uiso 1 1 calc R U . . .
C01J C 0.5778(2) 0.4412(2) 0.45099(17) 0.0567(10) Uani 1 1 d . . . . .
C01K C 0.9280(2) 0.3999(2) 0.19515(16) 0.0548(9) Uani 1 1 d . . . . .
C01L C 0.6343(2) 0.42389(19) 0.24841(16) 0.0537(9) Uani 1 1 d . . . . .
H01L H 0.641302 0.419433 0.212876 0.064 Uiso 1 1 calc R U . . .
C01M C 1.0823(2) 0.2158(2) 0.33738(18) 0.0587(10) Uani 1 1 d . . . . .
C01N C 1.1233(2) 0.25120(18) 0.43054(17) 0.0543(9) Uani 1 1 d . . . . .
C01O C 0.6688(2) 0.23102(18) 0.27144(16) 0.0520(9) Uani 1 1 d . . . . .
C01P C 0.7445(2) 0.56535(19) 0.49559(15) 0.0546(9) Uani 1 1 d . . . . .
H01P H 0.769229 0.576373 0.469761 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.5968(2) 0.22547(18) 0.24283(17) 0.0530(9) Uani 1 1 d . . . . .
H01Q H 0.566136 0.204423 0.258906 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5816(2) 0.39460(19) 0.26214(16) 0.0534(9) Uani 1 1 d . . . . .
H01R H 0.553246 0.368939 0.235856 0.064 Uiso 1 1 calc R U . . .
C01S C 0.7333(2) 0.52743(19) 0.13119(15) 0.0547(9) Uani 1 1 d . . . . .
H01S H 0.705976 0.551065 0.102442 0.066 Uiso 1 1 calc R U . . .
C01T C 0.7719(2) 0.33619(18) 0.35078(16) 0.0519(9) Uani 1 1 d . . . . .
H01T H 0.723150 0.339669 0.333123 0.062 Uiso 1 1 calc R U . . .
C01U C 1.1656(2) 0.28758(19) 0.52755(18) 0.0582(10) Uani 1 1 d . . . . .
H01U H 1.207889 0.266556 0.531348 0.070 Uiso 1 1 calc R U . . .
C01V C 0.91760(19) 0.32730(18) 0.40652(15) 0.0507(9) Uani 1 1 d . . . . .
C01W C 0.7553(2) 0.49041(18) 0.22565(15) 0.0515(9) Uani 1 1 d . . . . .
C01X C 1.0492(2) 0.31507(17) 0.47184(16) 0.0519(9) Uani 1 1 d . . . . .
C01Y C 0.8737(2) 0.36070(19) 0.42811(16) 0.0553(9) Uani 1 1 d . . . . .
C01Z C 0.7161(2) 0.52269(19) 0.18192(16) 0.0558(9) Uani 1 1 d . . . . .
C020 C 0.5864(2) 0.30379(18) 0.11626(17) 0.0563(10) Uani 1 1 d . . . . .
C021 C 0.5042(2) 0.25228(19) 0.14948(17) 0.0563(10) Uani 1 1 d . . . . .
C022 C 0.99305(19) 0.30805(17) 0.42197(16) 0.0502(9) Uani 1 1 d . . . . .
C023 C 0.6544(2) 0.5083(2) 0.51908(16) 0.0573(10) Uani 1 1 d . . . . .
C025 C 0.9051(2) 0.4640(2) 0.00634(17) 0.0598(10) Uani 1 1 d . . . . .
C026 C 1.1130(2) 0.28437(18) 0.47668(16) 0.0520(9) Uani 1 1 d . . . . .
C027 C 0.5977(2) 0.4658(2) 0.50455(17) 0.0589(10) Uani 1 1 d . . . . .
C028 C 0.8393(2) 0.23269(18) 0.26233(16) 0.0531(9) Uani 1 1 d . . . . .
C029 C 0.9123(2) 0.39424(19) 0.24700(16) 0.0541(9) Uani 1 1 d . . . . .
H029 H 0.940984 0.369753 0.274268 0.065 Uiso 1 1 calc R U . . .
C02A C 0.8097(2) 0.5216(2) 0.02776(16) 0.0586(10) Uani 1 1 d . . . . .
C02B C 0.8007(2) 0.36568(19) 0.39817(16) 0.0544(9) Uani 1 1 d . . . . .
H02B H 0.771442 0.390642 0.412201 0.065 Uiso 1 1 calc R U . . .
C02C C 0.7293(2) 0.32483(19) 0.17082(16) 0.0572(10) Uani 1 1 d . . . . .
H02C H 0.777641 0.331550 0.187869 0.069 Uiso 1 1 calc R U . . .
C02D C 0.4368(2) 0.2279(2) 0.15076(19) 0.0618(11) Uani 1 1 d . . . . .
C02E C 0.5125(2) 0.28143(19) 0.10315(17) 0.0587(10) Uani 1 1 d . . . . .
C02F C 0.7614(2) 0.5920(2) 0.54680(17) 0.0602(10) Uani 1 1 d . . . . .
H02F H 0.797286 0.620534 0.555569 0.072 Uiso 1 1 calc R U . . .
C02G C 0.9714(2) 0.3925(2) 0.06955(18) 0.0632(11) Uani 1 1 d . . . . .
H02G H 0.981140 0.372648 0.103782 0.076 Uiso 1 1 calc R U . . .
C02H C 0.6993(2) 0.3483(2) 0.12139(17) 0.0607(10) Uani 1 1 d . . . . .
H02H H 0.726676 0.372556 0.104896 0.073 Uiso 1 1 calc R U . . .
C02I C 0.7257(2) 0.5769(2) 0.58549(17) 0.0632(11) Uani 1 1 d . . . . .
C02J C 0.9451(2) 0.4487(2) -0.02983(17) 0.0655(11) Uani 1 1 d . . . . .
H02J H 0.936700 0.468314 -0.064132 0.079 Uiso 1 1 calc R U . . .
C02K C 0.8495(2) 0.5083(2) -0.00927(16) 0.0585(10) Uani 1 1 d . . . . .
C02L C 0.9951(2) 0.4072(2) -0.01748(18) 0.0668(12) Uani 1 1 d . . . . .
H02L H 1.021356 0.397853 -0.042726 0.080 Uiso 1 1 calc R U . . .
C02M C 0.6268(2) 0.3377(2) 0.09242(17) 0.0618(11) Uani 1 1 d . . . . .
C02N C 0.4836(2) 0.3891(2) 0.4759(2) 0.0704(12) Uani 1 1 d . . . . .
H02N H 0.444682 0.363326 0.466037 0.084 Uiso 1 1 calc R U . . .
C02O C 1.0436(2) 0.3491(2) 0.51736(18) 0.0649(11) Uani 1 1 d . . . . .
H02O H 1.002315 0.371331 0.514608 0.078 Uiso 1 1 calc R U . . .
C02P C 0.3902(2) 0.2580(2) 0.0532(2) 0.0713(13) Uani 1 1 d . . . . .
C02Q C 0.7576(3) 0.5654(2) 0.01194(16) 0.0679(12) Uani 1 1 d . . . . .
H02Q H 0.731347 0.576403 0.036728 0.081 Uiso 1 1 calc R U . . .
C02R C 1.1585(2) 0.3188(2) 0.57053(18) 0.0621(10) Uani 1 1 d . . . . .
H02R H 1.194708 0.319511 0.604077 0.075 Uiso 1 1 calc R U . . .
C02S C 0.4555(2) 0.2838(2) 0.05317(19) 0.0670(12) Uani 1 1 d . . . . .
C02T C 1.0078(2) 0.3781(2) 0.03287(19) 0.0686(12) Uani 1 1 d . . . . .
H02T H 1.042090 0.348171 0.041520 0.082 Uiso 1 1 calc R U . . .
C02U C 0.5201(2) 0.4022(2) 0.4383(2) 0.0702(12) Uani 1 1 d . . . . .
H02U H 0.506347 0.384689 0.402950 0.084 Uiso 1 1 calc R U . . .
C02V C 0.5578(2) 0.4520(2) 0.54126(19) 0.0707(13) Uani 1 1 d . . . . .
H02V H 0.569143 0.470146 0.576360 0.085 Uiso 1 1 calc R U . . .
C02W C 0.5032(3) 0.4134(2) 0.5281(2) 0.0750(14) Uani 1 1 d . . . . .
H02W H 0.479067 0.403251 0.554575 0.090 Uiso 1 1 calc R U . . .
C02X C 0.8336(3) 0.5368(2) -0.06027(17) 0.0673(12) Uani 1 1 d . . . . .
H02X H 0.860443 0.527562 -0.085113 0.081 Uiso 1 1 calc R U . . .
C02Y C 0.6737(2) 0.5358(2) 0.57073(18) 0.0664(12) Uani 1 1 d . . . . .
H02Y H 0.649366 0.525365 0.596949 0.080 Uiso 1 1 calc R U . . .
C02Z C 0.4244(2) 0.2044(2) 0.1980(2) 0.0705(12) Uani 1 1 d . . . . .
H02Z H 0.461801 0.202501 0.230754 0.085 Uiso 1 1 calc R U . . .
C030 C 1.0965(2) 0.3505(2) 0.56492(18) 0.0665(11) Uani 1 1 d . . . . .
H030 H 1.091258 0.373357 0.594876 0.080 Uiso 1 1 calc R U . . .
C031 C 0.4709(2) 0.3334(2) 0.2847(2) 0.0736(13) Uani 1 1 d . . . . .
H03A H 0.448249 0.356155 0.251860 0.110 Uiso 1 1 calc R U . . .
H03B H 0.434874 0.315268 0.299256 0.110 Uiso 1 1 calc R U . . .
H03C H 0.500134 0.303105 0.274860 0.110 Uiso 1 1 calc R U . . .
C032 C 0.8272(2) 0.6049(2) 0.29174(18) 0.0645(11) Uani 1 1 d . . . . .
H03D H 0.800716 0.599501 0.253209 0.097 Uiso 1 1 calc R U . . .
H03E H 0.872354 0.623343 0.293368 0.097 Uiso 1 1 calc R U . . .
H03F H 0.800439 0.629683 0.310238 0.097 Uiso 1 1 calc R U . . .
C033 C 0.3806(2) 0.2309(2) 0.1018(2) 0.0714(13) Uani 1 1 d . . . . .
C034 C 1.1885(2) 0.2237(2) 0.4326(2) 0.0657(11) Uani 1 1 d . . . . .
H034 H 1.225533 0.226576 0.465540 0.079 Uiso 1 1 calc R U . . .
C035 C 1.1454(3) 0.1902(2) 0.3412(2) 0.0731(13) Uani 1 1 d . . . . .
H035 H 1.152552 0.169780 0.310533 0.088 Uiso 1 1 calc R U . . .
C036 C 0.8563(2) 0.1597(2) 0.19965(19) 0.0666(11) Uani 1 1 d . . . . .
H03 H 0.830604 0.141013 0.165209 0.100 Uiso 1 1 calc R U . . .
H H 0.871703 0.130190 0.228341 0.100 Uiso 1 1 calc R U . . .
HA H 0.897314 0.180033 0.194084 0.100 Uiso 1 1 calc R U . . .
C037 C 0.3441(3) 0.2854(3) -0.0434(2) 0.0830(16) Uani 1 1 d . . . . .
H037 H 0.305734 0.287555 -0.075561 0.100 Uiso 1 1 calc R U . . .
C038 C 1.1999(3) 0.1937(2) 0.3896(2) 0.0759(14) Uani 1 1 d . . . . .
C039 C 0.7812(3) 0.5772(3) -0.07605(17) 0.0751(13) Uani 1 1 d . . . . .
C03A C 0.4635(3) 0.3065(2) 0.0032(2) 0.0720(13) Uani 1 1 d . . . . .
H1 H 0.507791 0.321529 0.002293 0.086 Uiso 1 1 calc R U . . .
C03B C 0.7444(3) 0.5922(3) -0.03819(18) 0.0773(14) Uani 1 1 d . . . . .
H03G H 0.709448 0.621532 -0.047397 0.093 Uiso 1 1 calc R U . . .
C03C C 0.3352(3) 0.2608(3) 0.0034(2) 0.0828(16) Uani 1 1 d . . . . .
H2 H 0.290635 0.245011 0.002722 0.099 Uiso 1 1 calc R U . . .
C03D C 0.6544(3) 0.1706(3) 0.3444(2) 0.0751(13) Uani 1 1 d . . . . .
H3 H 0.636017 0.137919 0.319822 0.113 Uiso 1 1 calc R U . . .
HB H 0.615209 0.193899 0.349508 0.113 Uiso 1 1 calc R U . . .
HC H 0.681929 0.155731 0.380119 0.113 Uiso 1 1 calc R U . . .
C03E C 1.0291(3) 0.3397(3) 0.2294(2) 0.0808(15) Uani 1 1 d . . . . .
H03H H 1.069186 0.325044 0.217641 0.121 Uiso 1 1 calc R U . . .
H03I H 1.002503 0.306973 0.238238 0.121 Uiso 1 1 calc R U . . .
H03J H 1.046028 0.364231 0.262043 0.121 Uiso 1 1 calc R U . . .
C03F C 0.7437(3) 0.6043(3) 0.64316(19) 0.0773(14) Uani 1 1 d . . . . .
C03G C 0.3152(3) 0.2078(3) 0.1037(3) 0.0877(17) Uani 1 1 d . . . . .
H4 H 0.277561 0.208921 0.071060 0.105 Uiso 1 1 calc R U . . .
C03H C 0.5941(2) 0.7476(2) 0.4302(2) 0.0752(13) Uani 1 1 d . . . . .
H10 H 0.589540 0.774447 0.460163 0.090 Uiso 1 1 calc R U . . .
C03I C 0.4090(3) 0.3074(3) -0.0441(2) 0.0843(16) Uani 1 1 d . . . . .
H5 H 0.415819 0.322926 -0.077063 0.101 Uiso 1 1 calc R U . . .
C03J C 0.8014(3) 0.6478(3) 0.6517(2) 0.0825(15) Uani 1 1 d . . . . .
H03K H 0.843010 0.629420 0.645171 0.124 Uiso 1 1 calc R U . . .
H03L H 0.812613 0.662336 0.689578 0.124 Uiso 1 1 calc R U . . .
H03M H 0.786425 0.680175 0.626023 0.124 Uiso 1 1 calc R U . . .
C03K C 0.3594(3) 0.1840(2) 0.1983(3) 0.0806(14) Uani 1 1 d . . . . .
H6 H 0.352041 0.169604 0.231569 0.097 Uiso 1 1 calc R U . . .
C03L C 0.7629(3) 0.6027(3) -0.13471(18) 0.0881(17) Uani 1 1 d . . . . .
C03N C 0.6301(3) 0.5982(3) 0.1538(2) 0.0849(16) Uani 1 1 d . . . . .
H03N H 0.609191 0.581668 0.117225 0.127 Uiso 1 1 calc R U . . .
H03O H 0.666912 0.625901 0.151692 0.127 Uiso 1 1 calc R U . . .
H03P H 0.593880 0.618235 0.166604 0.127 Uiso 1 1 calc R U . . .
C03O C 0.6799(3) 0.6281(3) 0.6555(2) 0.0940(19) Uani 1 1 d . . . . .
H03Q H 0.659706 0.658658 0.628867 0.141 Uiso 1 1 calc R U . . .
H03R H 0.692457 0.644349 0.692723 0.141 Uiso 1 1 calc R U . . .
H03S H 0.645465 0.596929 0.652901 0.141 Uiso 1 1 calc R U . . .
C03P C 0.8269(3) 0.6248(3) -0.1492(2) 0.0865(16) Uani 1 1 d . . . . .
H03T H 0.847220 0.657063 -0.124794 0.130 Uiso 1 1 calc R U . . .
H03U H 0.813754 0.638309 -0.187475 0.130 Uiso 1 1 calc R U . . .
H03V H 0.861390 0.593437 -0.144931 0.130 Uiso 1 1 calc R U . . .
C03Q C 0.3030(3) 0.1840(3) 0.1496(3) 0.0973(19) Uani 1 1 d . . . . .
C03R C 0.6444(3) 0.3947(3) 0.0161(2) 0.0872(16) Uani 1 1 d . . . . .
H7 H 0.617611 0.405800 -0.021096 0.131 Uiso 1 1 calc R U . . .
HD H 0.683739 0.369770 0.014105 0.131 Uiso 1 1 calc R U . . .
HE H 0.662386 0.429617 0.037460 0.131 Uiso 1 1 calc R U . . .
C03S C 0.8501(3) 0.4226(3) 0.4980(2) 0.102(2) Uani 1 1 d . . . . .
H8 H 0.826444 0.451895 0.471224 0.152 Uiso 1 1 calc R U . . .
HF H 0.875966 0.441825 0.532123 0.152 Uiso 1 1 calc R U . . .
HG H 0.815126 0.396229 0.505786 0.152 Uiso 1 1 calc R U . . .
C03T C 0.7734(3) 0.5542(3) 0.6866(2) 0.0892(16) Uani 1 1 d . . . . .
H03W H 0.735339 0.527338 0.687681 0.134 Uiso 1 1 calc R U . . .
H03X H 0.792611 0.571280 0.723166 0.134 Uiso 1 1 calc R U . . .
H03Y H 0.810446 0.532973 0.675828 0.134 Uiso 1 1 calc R U . . .
C03U C 0.7308(3) 0.5532(3) -0.1750(2) 0.100(2) Uani 1 1 d . . . . .
H03Z H 0.767122 0.524421 -0.175454 0.150 Uiso 1 1 calc R U . . .
HH H 0.711978 0.569161 -0.212096 0.150 Uiso 1 1 calc R U . . .
HI H 0.692888 0.534535 -0.163136 0.150 Uiso 1 1 calc R U . . .
C03V C 0.9025(3) 0.7637(3) 0.0398(2) 0.0941(18) Uani 1 1 d . . . . .
H11 H 0.908758 0.790384 0.010202 0.113 Uiso 1 1 calc R U . . .
C03W C 0.9941(3) 0.5090(3) 0.3657(3) 0.0919(17) Uani 1 1 d . . . . .
H12 H 0.951631 0.503569 0.333975 0.110 Uiso 1 1 calc R U . . .
C03Y C 1.2712(3) 0.1660(4) 0.3925(3) 0.116(2) Uani 1 1 d . U . . .
C03Z C 1.3246(3) 0.1745(3) 0.4478(3) 0.113(2) Uani 1 1 d . U . . .
H9 H 1.337692 0.215588 0.452617 0.169 Uiso 1 1 calc R U . . .
HJ H 1.366390 0.151095 0.449306 0.169 Uiso 1 1 calc R U . . .
HK H 1.304105 0.162301 0.477286 0.169 Uiso 1 1 calc R U . . .
C040 C 0.7079(4) 0.6512(4) -0.1419(2) 0.127(3) Uani 1 1 d . . . . .
H04A H 0.663903 0.634916 -0.137603 0.190 Uiso 1 1 calc R U . . .
H04B H 0.699630 0.668245 -0.178629 0.190 Uiso 1 1 calc R U . . .
H04C H 0.724915 0.681220 -0.113977 0.190 Uiso 1 1 calc R U . . .
C042 C 0.2296(4) 0.1635(5) 0.1504(3) 0.130(3) Uani 1 1 d . . . . .
C043 C 0.2015(4) 0.2018(5) 0.1902(4) 0.144(4) Uani 1 1 d . . . . .
H04D H 0.237424 0.204960 0.225508 0.216 Uiso 1 1 calc R U . . .
H04E H 0.159170 0.183986 0.196120 0.216 Uiso 1 1 calc R U . . .
H04F H 0.190208 0.240529 0.174285 0.216 Uiso 1 1 calc R U . . .
C044 C 0.2347(4) 0.1033(5) 0.1679(6) 0.182(5) Uani 1 1 d . . . . .
H04G H 0.255235 0.080227 0.143554 0.273 Uiso 1 1 calc R U . . .
H04H H 0.187838 0.088433 0.166240 0.273 Uiso 1 1 calc R U . . .
H04I H 0.264616 0.100553 0.205742 0.273 Uiso 1 1 calc R U . . .
C045 C 1.2591(4) 0.1006(4) 0.3851(4) 0.169(4) Uani 1 1 d . U . . .
H04J H 1.243510 0.085123 0.415930 0.253 Uiso 1 1 calc R U . . .
H04K H 1.303010 0.081551 0.384013 0.253 Uiso 1 1 calc R U . . .
H04L H 1.223147 0.093146 0.350545 0.253 Uiso 1 1 calc R U . . .
C046 C 1.3002(4) 0.1922(5) 0.3473(4) 0.164(4) Uani 1 1 d . . . . .
H04M H 1.266838 0.185443 0.311312 0.245 Uiso 1 1 calc R U . . .
H04N H 1.345178 0.173978 0.348263 0.245 Uiso 1 1 calc R U . . .
H04O H 1.306975 0.234117 0.353461 0.245 Uiso 1 1 calc R U . . .
C047 C 0.1745(4) 0.1705(5) 0.0933(4) 0.158(4) Uani 1 1 d . . . . .
H04P H 0.171526 0.211512 0.082391 0.238 Uiso 1 1 calc R U . . .
H04Q H 0.128503 0.157286 0.095962 0.238 Uiso 1 1 calc R U . . .
H04R H 0.188865 0.147275 0.065729 0.238 Uiso 1 1 calc R U . . .
C1 C 1.0682(2) 0.24620(18) 0.38187(17) 0.0551(9) Uani 1 1 d . . . . .
H01M H 1.046(2) 0.211(2) 0.302(2) 0.070(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl16 C03H 1.754(5) . ?
Cl17 C03H 1.756(5) . ?
Cl8 C03V 1.774(6) . ?
Cl6 C03V 1.776(6) . ?
Cl15 C03H 1.757(5) . ?
Cl7 C03V 1.751(7) . ?
Cl C03W 1.763(6) . ?
Cl1 C03W 1.739(7) . ?
Cl2 C03W 1.742(6) . ?
O00E C00Q 1.391(4) . ?
O00E C032 1.406(5) . ?
O00H C01B 1.355(5) . ?
O00H C031 1.436(5) . ?
O00I C01K 1.360(5) . ?
O00I C03E 1.419(5) . ?
O00J C01O 1.358(5) . ?
O00J C03D 1.419(5) . ?
O00K C028 1.370(5) . ?
O00K C036 1.421(5) . ?
O00L C01Z 1.389(5) . ?
O00L C03N 1.417(6) . ?
O00M C01Y 1.354(5) . ?
O00M C03S 1.436(6) . ?
O00N C02M 1.366(5) . ?
O00N C03R 1.437(7) . ?
C00O C00R 1.463(5) . ?
C00O C00S 1.416(5) . ?
C00O C00U 1.375(5) . ?
C00P C00T 1.419(5) . ?
C00P C016 1.398(5) . ?
C00P C01V 1.416(6) . ?
C00Q C00U 1.406(5) . ?
C00Q C019 1.377(5) . ?
C00R C00Z 1.437(5) . ?
C00R C015 1.398(5) . ?
C00S C010 1.387(5) . ?
C00S C012 1.412(5) . ?
C00T C00W 1.460(5) . ?
C00T C01H 1.383(6) . ?
C00U H00U 0.9500 . ?
C00V C00Y 1.398(5) . ?
C00V C01A 1.402(6) . ?
C00V C02C 1.429(6) . ?
C00W C022 1.395(6) . ?
C00W C1 1.428(5) . ?
C00X C011 1.469(5) . ?
C00X C018 1.387(6) . ?
C00X C02A 1.440(6) . ?
C00Y C014 1.430(6) . ?
C00Y C020 1.407(6) . ?
C00Z C01P 1.409(6) . ?
C00Z C023 1.412(6) . ?
C010 C019 1.423(5) . ?
C010 C01L 1.430(5) . ?
C011 C013 1.417(5) . ?
C011 C01S 1.376(6) . ?
C012 C015 1.492(5) . ?
C012 C01B 1.406(5) . ?
C013 C01C 1.400(5) . ?
C013 C01F 1.404(6) . ?
C014 C01Q 1.384(6) . ?
C014 C021 1.457(5) . ?
C015 C01J 1.446(5) . ?
C016 C017 1.414(6) . ?
C016 C01T 1.413(5) . ?
C017 C01A 1.493(5) . ?
C017 C028 1.392(6) . ?
C018 C01E 1.446(5) . ?
C018 C01F 1.501(5) . ?
C019 C01W 1.493(5) . ?
C01A C01O 1.398(6) . ?
C01B C01R 1.430(6) . ?
C01C C01G 1.416(5) . ?
C01C C01W 1.408(6) . ?
C01E C025 1.410(6) . ?
C01E C02G 1.413(6) . ?
C01F C01K 1.399(6) . ?
C01G H01G 0.9500 . ?
C01G C029 1.367(6) . ?
C01H H01H 0.9500 . ?
C01H C028 1.408(5) . ?
C01J C027 1.420(6) . ?
C01J C02U 1.420(6) . ?
C01K C029 1.431(6) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.364(6) . ?
C01M C035 1.361(6) . ?
C01M C1 1.415(6) . ?
C01M H01M 0.99(5) . ?
C01N C026 1.454(6) . ?
C01N C034 1.425(6) . ?
C01N C1 1.410(6) . ?
C01O C01Q 1.418(5) . ?
C01P H01P 0.9500 . ?
C01P C02F 1.387(6) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.416(5) . ?
C01T H01T 0.9500 . ?
C01T C02B 1.359(6) . ?
C01U H01U 0.9500 . ?
C01U C026 1.419(6) . ?
C01U C02R 1.341(6) . ?
C01V C01Y 1.379(6) . ?
C01V C022 1.505(5) . ?
C01W C01Z 1.382(6) . ?
C01X C022 1.445(5) . ?
C01X C026 1.423(5) . ?
C01X C02O 1.421(6) . ?
C01Y C02B 1.444(5) . ?
C020 C02E 1.502(6) . ?
C020 C02M 1.369(6) . ?
C021 C02D 1.457(6) . ?
C021 C02E 1.396(6) . ?
C023 C027 1.461(6) . ?
C023 C02Y 1.406(6) . ?
C025 C02J 1.408(6) . ?
C025 C02K 1.472(6) . ?
C027 C02V 1.408(6) . ?
C029 H029 0.9500 . ?
C02A C02K 1.411(6) . ?
C02A C02Q 1.421(7) . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02C C02H 1.341(6) . ?
C02D C02Z 1.390(7) . ?
C02D C033 1.422(6) . ?
C02E C02S 1.448(6) . ?
C02F H02F 0.9500 . ?
C02F C02I 1.396(6) . ?
C02G H02G 0.9500 . ?
C02G C02T 1.361(6) . ?
C02H H02H 0.9500 . ?
C02H C02M 1.444(6) . ?
C02I C02Y 1.372(6) . ?
C02I C03F 1.538(6) . ?
C02J H02J 0.9500 . ?
C02J C02L 1.351(7) . ?
C02K C02X 1.403(6) . ?
C02L H02L 0.9500 . ?
C02L C02T 1.398(7) . ?
C02N H02N 0.9500 . ?
C02N C02U 1.373(6) . ?
C02N C02W 1.388(7) . ?
C02O H02O 0.9500 . ?
C02O C030 1.363(6) . ?
C02P C02S 1.424(7) . ?
C02P C033 1.434(8) . ?
C02P C03C 1.425(7) . ?
C02Q H02Q 0.9500 . ?
C02Q C03B 1.368(6) . ?
C02R H02R 0.9500 . ?
C02R C030 1.401(6) . ?
C02S C03A 1.413(7) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02V C02W 1.369(7) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C039 1.370(7) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C03K 1.374(7) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C032 H03D 0.9800 . ?
C032 H03E 0.9800 . ?
C032 H03F 0.9800 . ?
C033 C03G 1.413(7) . ?
C034 H034 0.9500 . ?
C034 C038 1.357(7) . ?
C035 H035 0.9500 . ?
C035 C038 1.395(7) . ?
C036 H03 0.9800 . ?
C036 H 0.9800 . ?
C036 HA 0.9800 . ?
C037 H037 0.9500 . ?
C037 C03C 1.365(9) . ?
C037 C03I 1.385(8) . ?
C038 C03Y 1.535(7) . ?
C039 C03B 1.394(7) . ?
C039 C03L 1.542(6) . ?
C03A H1 0.9500 . ?
C03A C03I 1.375(7) . ?
C03B H03G 0.9500 . ?
C03C H2 0.9500 . ?
C03D H3 0.9800 . ?
C03D HB 0.9800 . ?
C03D HC 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03E H03J 0.9800 . ?
C03F C03J 1.489(7) . ?
C03F C03O 1.485(7) . ?
C03F C03T 1.593(8) . ?
C03G H4 0.9500 . ?
C03G C03Q 1.361(9) . ?
C03H H10 1.0000 . ?
C03I H5 0.9500 . ?
C03J H03K 0.9800 . ?
C03J H03L 0.9800 . ?
C03J H03M 0.9800 . ?
C03K H6 0.9500 . ?
C03K C03Q 1.419(8) . ?
C03L C03P 1.500(8) . ?
C03L C03U 1.546(9) . ?
C03L C040 1.536(9) . ?
C03N H03N 0.9800 . ?
C03N H03O 0.9800 . ?
C03N H03P 0.9800 . ?
C03O H03Q 0.9800 . ?
C03O H03R 0.9800 . ?
C03O H03S 0.9800 . ?
C03P H03T 0.9800 . ?
C03P H03U 0.9800 . ?
C03P H03V 0.9800 . ?
C03Q C042 1.535(9) . ?
C03R H7 0.9800 . ?
C03R HD 0.9800 . ?
C03R HE 0.9800 . ?
C03S H8 0.9800 . ?
C03S HF 0.9800 . ?
C03S HG 0.9800 . ?
C03T H03W 0.9800 . ?
C03T H03X 0.9800 . ?
C03T H03Y 0.9800 . ?
C03U H03Z 0.9800 . ?
C03U HH 0.9800 . ?
C03U HI 0.9800 . ?
C03V H11 1.0000 . ?
C03W H12 1.0000 . ?
C03Y C03Z 1.518(8) . ?
C03Y C045 1.528(12) . ?
C03Y C046 1.534(13) . ?
C03Z H9 0.9800 . ?
C03Z HJ 0.9800 . ?
C03Z HK 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C042 C043 1.551(13) . ?
C042 C044 1.449(12) . ?
C042 C047 1.562(11) . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C043 H04F 0.9800 . ?
C044 H04G 0.9800 . ?
C044 H04H 0.9800 . ?
C044 H04I 0.9800 . ?
C045 H04J 0.9800 . ?
C045 H04K 0.9800 . ?
C045 H04L 0.9800 . ?
C046 H04M 0.9800 . ?
C046 H04N 0.9800 . ?
C046 H04O 0.9800 . ?
C047 H04P 0.9800 . ?
C047 H04Q 0.9800 . ?
C047 H04R 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
C00Q O00E C032 113.9(3) . . ?
C01B O00H C031 119.8(3) . . ?
C01K O00I C03E 119.0(3) . . ?
C01O O00J C03D 118.5(3) . . ?
C028 O00K C036 118.2(3) . . ?
C01Z O00L C03N 117.7(3) . . ?
C01Y O00M C03S 119.6(3) . . ?
C02M O00N C03R 120.4(4) . . ?
C00S C00O C00R 106.5(3) . . ?
C00U C00O C00R 135.6(3) . . ?
C00U C00O C00S 117.9(3) . . ?
C016 C00P C00T 122.5(4) . . ?
C016 C00P C01V 126.2(4) . . ?
C01V C00P C00T 111.1(3) . . ?
O00E C00Q C00U 116.8(3) . . ?
C019 C00Q O00E 120.2(3) . . ?
C019 C00Q C00U 123.0(4) . . ?
C00Z C00R C00O 129.5(3) . . ?
C015 C00R C00O 108.6(3) . . ?
C015 C00R C00Z 121.9(3) . . ?
C010 C00S C00O 122.5(4) . . ?
C010 C00S C012 126.3(4) . . ?
C012 C00S C00O 111.2(3) . . ?
C00P C00T C00W 106.3(3) . . ?
C01H C00T C00P 117.8(3) . . ?
C01H C00T C00W 135.8(4) . . ?
C00O C00U C00Q 119.8(3) . . ?
C00O C00U H00U 120.1 . . ?
C00Q C00U H00U 120.1 . . ?
C00Y C00V C01A 119.1(4) . . ?
C00Y C00V C02C 114.7(4) . . ?
C01A C00V C02C 126.2(4) . . ?
C022 C00W C00T 109.6(3) . . ?
C022 C00W C1 121.9(4) . . ?
C1 C00W C00T 128.5(4) . . ?
C018 C00X C011 108.7(3) . . ?
C018 C00X C02A 122.1(4) . . ?
C02A C00X C011 129.2(4) . . ?
C00V C00Y C014 122.1(4) . . ?
C00V C00Y C020 126.2(4) . . ?
C020 C00Y C014 111.7(3) . . ?
C01P C00Z C00R 123.1(3) . . ?
C01P C00Z C023 117.8(4) . . ?
C023 C00Z C00R 119.1(4) . . ?
C00S C010 C019 119.0(3) . . ?
C00S C010 C01L 116.4(4) . . ?
C019 C010 C01L 124.5(3) . . ?
C013 C011 C00X 106.3(3) . . ?
C01S C011 C00X 135.1(4) . . ?
C01S C011 C013 118.6(3) . . ?
C00S C012 C015 105.4(3) . . ?
C01B C012 C00S 115.6(3) . . ?
C01B C012 C015 139.0(4) . . ?
C01C C013 C011 122.4(4) . . ?
C01C C013 C01F 126.3(4) . . ?
C01F C013 C011 111.2(3) . . ?
C00Y C014 C021 105.7(4) . . ?
C01Q C014 C00Y 118.0(4) . . ?
C01Q C014 C021 136.3(4) . . ?
C00R C015 C012 108.3(3) . . ?
C00R C015 C01J 119.7(3) . . ?
C01J C015 C012 132.0(4) . . ?
C00P C016 C017 118.7(4) . . ?
C00P C016 C01T 115.8(4) . . ?
C01T C016 C017 125.5(3) . . ?
C016 C017 C01A 121.1(3) . . ?
C028 C017 C016 118.9(3) . . ?
C028 C017 C01A 120.0(4) . . ?
C00X C018 C01E 119.9(4) . . ?
C00X C018 C01F 108.2(3) . . ?
C01E C018 C01F 131.9(4) . . ?
C00Q C019 C010 117.7(3) . . ?
C00Q C019 C01W 120.3(3) . . ?
C010 C019 C01W 122.0(3) . . ?
C00V C01A C017 120.8(4) . . ?
C01O C01A C00V 119.4(3) . . ?
C01O C01A C017 119.7(3) . . ?
O00H C01B C012 120.2(3) . . ?
O00H C01B C01R 120.4(3) . . ?
C012 C01B C01R 119.3(4) . . ?
C013 C01C C01G 115.9(4) . . ?
C013 C01C C01W 118.6(3) . . ?
C01W C01C C01G 125.6(3) . . ?
C025 C01E C018 119.2(4) . . ?
C025 C01E C02G 117.8(4) . . ?
C02G C01E C018 123.0(4) . . ?
C013 C01F C018 105.5(3) . . ?
C01K C01F C013 115.8(3) . . ?
C01K C01F C018 138.6(4) . . ?
C01C C01G H01G 120.0 . . ?
C029 C01G C01C 120.0(4) . . ?
C029 C01G H01G 120.0 . . ?
C00T C01H H01H 119.8 . . ?
C00T C01H C028 120.4(4) . . ?
C028 C01H H01H 119.8 . . ?
C027 C01J C015 119.3(4) . . ?
C02U C01J C015 123.0(4) . . ?
C02U C01J C027 117.7(4) . . ?
O00I C01K C01F 120.2(3) . . ?
O00I C01K C029 120.4(4) . . ?
C01F C01K C029 119.3(4) . . ?
C010 C01L H01L 120.3 . . ?
C01R C01L C010 119.4(4) . . ?
C01R C01L H01L 120.3 . . ?
C035 C01M C1 122.2(4) . . ?
C035 C01M H01M 116(3) . . ?
C1 C01M H01M 122(3) . . ?
C034 C01N C026 121.8(4) . . ?
C1 C01N C026 119.8(4) . . ?
C1 C01N C034 118.4(4) . . ?
O00J C01O C01A 115.7(3) . . ?
O00J C01O C01Q 123.0(4) . . ?
C01A C01O C01Q 121.3(4) . . ?
C00Z C01P H01P 118.9 . . ?
C02F C01P C00Z 122.2(4) . . ?
C02F C01P H01P 118.9 . . ?
C014 C01Q C01O 120.1(4) . . ?
C014 C01Q H01Q 119.9 . . ?
C01O C01Q H01Q 119.9 . . ?
C01B C01R H01R 118.5 . . ?
C01L C01R C01B 122.9(4) . . ?
C01L C01R H01R 118.5 . . ?
C011 C01S H01S 120.5 . . ?
C011 C01S C01Z 118.9(4) . . ?
C01Z C01S H01S 120.5 . . ?
C016 C01T H01T 120.1 . . ?
C02B C01T C016 119.9(3) . . ?
C02B C01T H01T 120.1 . . ?
C026 C01U H01U 118.4 . . ?
C02R C01U H01U 118.4 . . ?
C02R C01U C026 123.2(4) . . ?
C00P C01V C022 105.5(3) . . ?
C01Y C01V C00P 115.9(3) . . ?
C01Y C01V C022 138.6(4) . . ?
C01C C01W C019 121.9(3) . . ?
C01Z C01W C019 119.6(4) . . ?
C01Z C01W C01C 118.6(3) . . ?
C026 C01X C022 118.3(4) . . ?
C02O C01X C022 123.8(4) . . ?
C02O C01X C026 117.9(4) . . ?
O00M C01Y C01V 121.5(3) . . ?
O00M C01Y C02B 119.4(4) . . ?
C01V C01Y C02B 119.1(4) . . ?
O00L C01Z C01S 120.8(4) . . ?
C01W C01Z O00L 116.2(3) . . ?
C01W C01Z C01S 122.9(4) . . ?
C00Y C020 C02E 105.0(4) . . ?
C02M C020 C00Y 116.3(4) . . ?
C02M C020 C02E 138.6(4) . . ?
C014 C021 C02D 129.2(4) . . ?
C02E C021 C014 109.4(4) . . ?
C02E C021 C02D 121.4(4) . . ?
C00W C022 C01V 107.5(3) . . ?
C00W C022 C01X 120.2(3) . . ?
C01X C022 C01V 131.9(4) . . ?
C00Z C023 C027 119.7(4) . . ?
C02Y C023 C00Z 118.2(4) . . ?
C02Y C023 C027 122.1(4) . . ?
C01E C025 C02K 120.6(4) . . ?
C02J C025 C01E 118.6(4) . . ?
C02J C025 C02K 120.7(4) . . ?
C01U C026 C01N 121.6(4) . . ?
C01U C026 C01X 117.9(4) . . ?
C01X C026 C01N 120.5(3) . . ?
C01J C027 C023 120.2(4) . . ?
C02V C027 C01J 118.5(4) . . ?
C02V C027 C023 121.1(4) . . ?
O00K C028 C017 115.1(3) . . ?
O00K C028 C01H 123.2(4) . . ?
C017 C028 C01H 121.7(4) . . ?
C01G C029 C01K 122.5(4) . . ?
C01G C029 H029 118.7 . . ?
C01K C029 H029 118.7 . . ?
C02K C02A C00X 119.2(4) . . ?
C02K C02A C02Q 117.5(4) . . ?
C02Q C02A C00X 123.3(4) . . ?
C01T C02B C01Y 122.9(4) . . ?
C01T C02B H02B 118.6 . . ?
C01Y C02B H02B 118.6 . . ?
C00V C02C H02C 119.5 . . ?
C02H C02C C00V 120.9(4) . . ?
C02H C02C H02C 119.5 . . ?
C02Z C02D C021 123.0(4) . . ?
C02Z C02D C033 119.0(4) . . ?
C033 C02D C021 117.9(4) . . ?
C021 C02E C020 108.0(3) . . ?
C021 C02E C02S 120.5(4) . . ?
C02S C02E C020 131.4(4) . . ?
C01P C02F H02F 119.9 . . ?
C01P C02F C02I 120.2(4) . . ?
C02I C02F H02F 119.9 . . ?
C01E C02G H02G 119.2 . . ?
C02T C02G C01E 121.6(4) . . ?
C02T C02G H02G 119.2 . . ?
C02C C02H H02H 118.9 . . ?
C02C C02H C02M 122.1(4) . . ?
C02M C02H H02H 118.9 . . ?
C02F C02I C03F 121.9(4) . . ?
C02Y C02I C02F 117.8(4) . . ?
C02Y C02I C03F 120.3(4) . . ?
C025 C02J H02J 118.8 . . ?
C02L C02J C025 122.3(4) . . ?
C02L C02J H02J 118.8 . . ?
C02A C02K C025 119.0(4) . . ?
C02X C02K C025 122.3(4) . . ?
C02X C02K C02A 118.7(4) . . ?
C02J C02L H02L 120.4 . . ?
C02J C02L C02T 119.3(4) . . ?
C02T C02L H02L 120.4 . . ?
O00N C02M C020 121.5(4) . . ?
O00N C02M C02H 118.9(4) . . ?
C020 C02M C02H 119.5(4) . . ?
C02U C02N H02N 119.9 . . ?
C02U C02N C02W 120.2(4) . . ?
C02W C02N H02N 119.9 . . ?
C01X C02O H02O 119.5 . . ?
C030 C02O C01X 121.0(4) . . ?
C030 C02O H02O 119.5 . . ?
C02S C02P C033 120.9(4) . . ?
C02S C02P C03C 117.1(5) . . ?
C03C C02P C033 121.9(5) . . ?
C02A C02Q H02Q 119.3 . . ?
C03B C02Q C02A 121.4(4) . . ?
C03B C02Q H02Q 119.3 . . ?
C01U C02R H02R 120.7 . . ?
C01U C02R C030 118.6(4) . . ?
C030 C02R H02R 120.7 . . ?
C02P C02S C02E 118.4(5) . . ?
C03A C02S C02E 122.8(5) . . ?
C03A C02S C02P 118.5(4) . . ?
C02G C02T C02L 120.3(5) . . ?
C02G C02T H02T 119.8 . . ?
C02L C02T H02T 119.8 . . ?
C01J C02U H02U 119.1 . . ?
C02N C02U C01J 121.8(4) . . ?
C02N C02U H02U 119.1 . . ?
C027 C02V H02V 118.8 . . ?
C02W C02V C027 122.3(4) . . ?
C02W C02V H02V 118.8 . . ?
C02N C02W H02W 120.3 . . ?
C02V C02W C02N 119.4(4) . . ?
C02V C02W H02W 120.3 . . ?
C02K C02X H02X 118.4 . . ?
C039 C02X C02K 123.3(4) . . ?
C039 C02X H02X 118.4 . . ?
C023 C02Y H02Y 118.1 . . ?
C02I C02Y C023 123.8(4) . . ?
C02I C02Y H02Y 118.1 . . ?
C02D C02Z H02Z 119.3 . . ?
C03K C02Z C02D 121.5(5) . . ?
C03K C02Z H02Z 119.3 . . ?
C02O C030 C02R 121.3(4) . . ?
C02O C030 H030 119.3 . . ?
C02R C030 H030 119.3 . . ?
O00H C031 H03A 109.5 . . ?
O00H C031 H03B 109.5 . . ?
O00H C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
O00E C032 H03D 109.5 . . ?
O00E C032 H03E 109.5 . . ?
O00E C032 H03F 109.5 . . ?
H03D C032 H03E 109.5 . . ?
H03D C032 H03F 109.5 . . ?
H03E C032 H03F 109.5 . . ?
C02D C033 C02P 120.7(4) . . ?
C03G C033 C02D 117.4(5) . . ?
C03G C033 C02P 121.9(5) . . ?
C01N C034 H034 118.6 . . ?
C038 C034 C01N 122.8(4) . . ?
C038 C034 H034 118.6 . . ?
C01M C035 H035 119.5 . . ?
C01M C035 C038 121.0(5) . . ?
C038 C035 H035 119.5 . . ?
O00K C036 H03 109.5 . . ?
O00K C036 H 109.5 . . ?
O00K C036 HA 109.5 . . ?
H03 C036 H 109.5 . . ?
H03 C036 HA 109.5 . . ?
H C036 HA 109.5 . . ?
C03C C037 H037 120.0 . . ?
C03C C037 C03I 120.0(5) . . ?
C03I C037 H037 120.0 . . ?
C034 C038 C035 118.2(4) . . ?
C034 C038 C03Y 121.7(4) . . ?
C035 C038 C03Y 120.0(5) . . ?
C02X C039 C03B 117.6(4) . . ?
C02X C039 C03L 120.0(4) . . ?
C03B C039 C03L 122.3(5) . . ?
C02S C03A H1 119.0 . . ?
C03I C03A C02S 121.9(5) . . ?
C03I C03A H1 119.0 . . ?
C02Q C03B C039 121.3(5) . . ?
C02Q C03B H03G 119.3 . . ?
C039 C03B H03G 119.3 . . ?
C02P C03C H2 118.8 . . ?
C037 C03C C02P 122.5(5) . . ?
C037 C03C H2 118.8 . . ?
O00J C03D H3 109.5 . . ?
O00J C03D HB 109.5 . . ?
O00J C03D HC 109.5 . . ?
H3 C03D HB 109.5 . . ?
H3 C03D HC 109.5 . . ?
HB C03D HC 109.5 . . ?
O00I C03E H03H 109.5 . . ?
O00I C03E H03I 109.5 . . ?
O00I C03E H03J 109.5 . . ?
H03H C03E H03I 109.5 . . ?
H03H C03E H03J 109.5 . . ?
H03I C03E H03J 109.5 . . ?
C02I C03F C03T 107.6(4) . . ?
C03J C03F C02I 112.6(4) . . ?
C03J C03F C03T 105.2(5) . . ?
C03O C03F C02I 111.0(4) . . ?
C03O C03F C03J 112.6(5) . . ?
C03O C03F C03T 107.4(5) . . ?
C033 C03G H4 118.1 . . ?
C03Q C03G C033 123.8(5) . . ?
C03Q C03G H4 118.1 . . ?
Cl16 C03H Cl17 109.7(3) . . ?
Cl16 C03H Cl15 111.8(3) . . ?
Cl16 C03H H10 108.0 . . ?
Cl17 C03H Cl15 111.3(3) . . ?
Cl17 C03H H10 108.0 . . ?
Cl15 C03H H10 108.0 . . ?
C037 C03I H5 120.1 . . ?
C03A C03I C037 119.8(6) . . ?
C03A C03I H5 120.1 . . ?
C03F C03J H03K 109.5 . . ?
C03F C03J H03L 109.5 . . ?
C03F C03J H03M 109.5 . . ?
H03K C03J H03L 109.5 . . ?
H03K C03J H03M 109.5 . . ?
H03L C03J H03M 109.5 . . ?
C02Z C03K H6 119.6 . . ?
C02Z C03K C03Q 120.8(6) . . ?
C03Q C03K H6 119.6 . . ?
C039 C03L C03U 107.4(5) . . ?
C03P C03L C039 111.7(4) . . ?
C03P C03L C03U 108.2(5) . . ?
C03P C03L C040 110.2(6) . . ?
C040 C03L C039 111.3(4) . . ?
C040 C03L C03U 107.8(5) . . ?
O00L C03N H03N 109.5 . . ?
O00L C03N H03O 109.5 . . ?
O00L C03N H03P 109.5 . . ?
H03N C03N H03O 109.5 . . ?
H03N C03N H03P 109.5 . . ?
H03O C03N H03P 109.5 . . ?
C03F C03O H03Q 109.5 . . ?
C03F C03O H03R 109.5 . . ?
C03F C03O H03S 109.5 . . ?
H03Q C03O H03R 109.5 . . ?
H03Q C03O H03S 109.5 . . ?
H03R C03O H03S 109.5 . . ?
C03L C03P H03T 109.5 . . ?
C03L C03P H03U 109.5 . . ?
C03L C03P H03V 109.5 . . ?
H03T C03P H03U 109.5 . . ?
H03T C03P H03V 109.5 . . ?
H03U C03P H03V 109.5 . . ?
C03G C03Q C03K 117.3(5) . . ?
C03G C03Q C042 121.5(6) . . ?
C03K C03Q C042 120.9(6) . . ?
O00N C03R H7 109.5 . . ?
O00N C03R HD 109.5 . . ?
O00N C03R HE 109.5 . . ?
H7 C03R HD 109.5 . . ?
H7 C03R HE 109.5 . . ?
HD C03R HE 109.5 . . ?
O00M C03S H8 109.5 . . ?
O00M C03S HF 109.5 . . ?
O00M C03S HG 109.5 . . ?
H8 C03S HF 109.5 . . ?
H8 C03S HG 109.5 . . ?
HF C03S HG 109.5 . . ?
C03F C03T H03W 109.5 . . ?
C03F C03T H03X 109.5 . . ?
C03F C03T H03Y 109.5 . . ?
H03W C03T H03X 109.5 . . ?
H03W C03T H03Y 109.5 . . ?
H03X C03T H03Y 109.5 . . ?
C03L C03U H03Z 109.5 . . ?
C03L C03U HH 109.5 . . ?
C03L C03U HI 109.5 . . ?
H03Z C03U HH 109.5 . . ?
H03Z C03U HI 109.5 . . ?
HH C03U HI 109.5 . . ?
Cl8 C03V Cl6 110.7(3) . . ?
Cl8 C03V H11 108.7 . . ?
Cl6 C03V H11 108.7 . . ?
Cl7 C03V Cl8 109.9(3) . . ?
Cl7 C03V Cl6 110.2(4) . . ?
Cl7 C03V H11 108.7 . . ?
Cl C03W H12 108.3 . . ?
Cl1 C03W Cl 110.6(4) . . ?
Cl1 C03W Cl2 110.8(4) . . ?
Cl1 C03W H12 108.3 . . ?
Cl2 C03W Cl 110.4(3) . . ?
Cl2 C03W H12 108.3 . . ?
C03Z C03Y C038 113.0(5) . . ?
C03Z C03Y C045 106.7(6) . . ?
C03Z C03Y C046 109.1(7) . . ?
C045 C03Y C038 107.0(6) . . ?
C045 C03Y C046 112.1(7) . . ?
C046 C03Y C038 109.0(6) . . ?
C03Y C03Z H9 109.5 . . ?
C03Y C03Z HJ 109.5 . . ?
C03Y C03Z HK 109.5 . . ?
H9 C03Z HJ 109.5 . . ?
H9 C03Z HK 109.5 . . ?
HJ C03Z HK 109.5 . . ?
C03L C040 H04A 109.5 . . ?
C03L C040 H04B 109.5 . . ?
C03L C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C03Q C042 C043 109.9(7) . . ?
C03Q C042 C047 112.5(7) . . ?
C043 C042 C047 104.8(8) . . ?
C044 C042 C03Q 108.1(8) . . ?
C044 C042 C043 110.7(8) . . ?
C044 C042 C047 110.8(8) . . ?
C042 C043 H04D 109.5 . . ?
C042 C043 H04E 109.5 . . ?
C042 C043 H04F 109.5 . . ?
H04D C043 H04E 109.5 . . ?
H04D C043 H04F 109.5 . . ?
H04E C043 H04F 109.5 . . ?
C042 C044 H04G 109.5 . . ?
C042 C044 H04H 109.5 . . ?
C042 C044 H04I 109.5 . . ?
H04G C044 H04H 109.5 . . ?
H04G C044 H04I 109.5 . . ?
H04H C044 H04I 109.5 . . ?
C03Y C045 H04J 109.5 . . ?
C03Y C045 H04K 109.5 . . ?
C03Y C045 H04L 109.5 . . ?
H04J C045 H04K 109.5 . . ?
H04J C045 H04L 109.5 . . ?
H04K C045 H04L 109.5 . . ?
C03Y C046 H04M 109.5 . . ?
C03Y C046 H04N 109.5 . . ?
C03Y C046 H04O 109.5 . . ?
H04M C046 H04N 109.5 . . ?
H04M C046 H04O 109.5 . . ?
H04N C046 H04O 109.5 . . ?
C042 C047 H04P 109.5 . . ?
C042 C047 H04Q 109.5 . . ?
C042 C047 H04R 109.5 . . ?
H04P C047 H04Q 109.5 . . ?
H04P C047 H04R 109.5 . . ?
H04Q C047 H04R 109.5 . . ?
C01M C1 C00W 123.9(4) . . ?
C01N C1 C00W 118.8(4) . . ?
C01N C1 C01M 117.3(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
O00E C00Q C00U C00O -177.7(3) . . . . ?
O00E C00Q C019 C010 175.3(3) . . . . ?
O00E C00Q C019 C01W -4.5(6) . . . . ?
O00H C01B C01R C01L 179.7(4) . . . . ?
O00I C01K C029 C01G 176.6(4) . . . . ?
O00J C01O C01Q C014 -177.5(4) . . . . ?
O00M C01Y C02B C01T -178.0(4) . . . . ?
C00O C00R C00Z C01P 5.1(7) . . . . ?
C00O C00R C00Z C023 -178.0(4) . . . . ?
C00O C00R C015 C012 -2.1(5) . . . . ?
C00O C00R C015 C01J 178.5(4) . . . . ?
C00O C00S C010 C019 0.7(6) . . . . ?
C00O C00S C010 C01L 179.0(4) . . . . ?
C00O C00S C012 C015 0.4(4) . . . . ?
C00O C00S C012 C01B -179.2(4) . . . . ?
C00P C00T C00W C022 1.7(4) . . . . ?
C00P C00T C00W C1 178.5(4) . . . . ?
C00P C00T C01H C028 -1.2(6) . . . . ?
C00P C016 C017 C01A 177.2(4) . . . . ?
C00P C016 C017 C028 -0.5(6) . . . . ?
C00P C016 C01T C02B -1.7(6) . . . . ?
C00P C01V C01Y O00M -179.3(4) . . . . ?
C00P C01V C01Y C02B -1.0(6) . . . . ?
C00P C01V C022 C00W 2.1(4) . . . . ?
C00P C01V C022 C01X -170.3(4) . . . . ?
C00Q C019 C01W C01C 73.8(5) . . . . ?
C00Q C019 C01W C01Z -104.3(5) . . . . ?
C00R C00O C00S C010 179.9(4) . . . . ?
C00R C00O C00S C012 -1.7(4) . . . . ?
C00R C00O C00U C00Q 178.3(4) . . . . ?
C00R C00Z C01P C02F 179.0(4) . . . . ?
C00R C00Z C023 C027 0.7(6) . . . . ?
C00R C00Z C023 C02Y -179.8(4) . . . . ?
C00R C015 C01J C027 -1.5(6) . . . . ?
C00R C015 C01J C02U 179.4(4) . . . . ?
C00S C00O C00R C00Z -177.8(4) . . . . ?
C00S C00O C00R C015 2.4(4) . . . . ?
C00S C00O C00U C00Q 2.4(6) . . . . ?
C00S C010 C019 C00Q 2.3(6) . . . . ?
C00S C010 C019 C01W -178.0(4) . . . . ?
C00S C010 C01L C01R -1.3(6) . . . . ?
C00S C012 C015 C00R 1.1(5) . . . . ?
C00S C012 C015 C01J -179.6(4) . . . . ?
C00S C012 C01B O00H 179.7(4) . . . . ?
C00S C012 C01B C01R 1.4(6) . . . . ?
C00T C00P C016 C017 0.3(6) . . . . ?
C00T C00P C016 C01T 179.7(4) . . . . ?
C00T C00P C01V C01Y -178.8(4) . . . . ?
C00T C00P C01V C022 -1.1(4) . . . . ?
C00T C00W C022 C01V -2.3(4) . . . . ?
C00T C00W C022 C01X 171.1(3) . . . . ?
C00T C00W C1 C01M 11.7(7) . . . . ?
C00T C00W C1 C01N -169.2(4) . . . . ?
C00T C01H C028 O00K -178.4(4) . . . . ?
C00T C01H C028 C017 1.0(6) . . . . ?
C00U C00O C00R C00Z 6.0(8) . . . . ?
C00U C00O C00R C015 -173.8(4) . . . . ?
C00U C00O C00S C010 -3.1(6) . . . . ?
C00U C00O C00S C012 175.3(4) . . . . ?
C00U C00Q C019 C010 -3.1(6) . . . . ?
C00U C00Q C019 C01W 177.2(4) . . . . ?
C00V C00Y C014 C01Q -0.4(6) . . . . ?
C00V C00Y C014 C021 -178.6(4) . . . . ?
C00V C00Y C020 C02E 176.1(4) . . . . ?
C00V C00Y C020 C02M -5.4(6) . . . . ?
C00V C01A C01O O00J 178.8(3) . . . . ?
C00V C01A C01O C01Q -0.8(6) . . . . ?
C00V C02C C02H C02M -2.5(7) . . . . ?
C00W C00T C01H C028 174.1(4) . . . . ?
C00X C011 C013 C01C 176.4(4) . . . . ?
C00X C011 C013 C01F -1.2(5) . . . . ?
C00X C011 C01S C01Z -178.5(4) . . . . ?
C00X C018 C01E C025 3.5(6) . . . . ?
C00X C018 C01E C02G -174.5(4) . . . . ?
C00X C018 C01F C013 2.6(4) . . . . ?
C00X C018 C01F C01K -172.2(5) . . . . ?
C00X C02A C02K C025 0.4(6) . . . . ?
C00X C02A C02K C02X 178.9(4) . . . . ?
C00X C02A C02Q C03B -179.3(5) . . . . ?
C00Y C00V C01A C017 175.7(4) . . . . ?
C00Y C00V C01A C01O -0.9(6) . . . . ?
C00Y C00V C02C C02H -0.2(6) . . . . ?
C00Y C014 C01Q C01O -1.4(6) . . . . ?
C00Y C014 C021 C02D -177.9(4) . . . . ?
C00Y C014 C021 C02E 3.2(5) . . . . ?
C00Y C020 C02E C021 3.4(5) . . . . ?
C00Y C020 C02E C02S -173.9(4) . . . . ?
C00Y C020 C02M O00N -175.5(4) . . . . ?
C00Y C020 C02M C02H 2.4(6) . . . . ?
C00Z C00R C015 C012 178.1(4) . . . . ?
C00Z C00R C015 C01J -1.3(6) . . . . ?
C00Z C01P C02F C02I -0.4(7) . . . . ?
C00Z C023 C027 C01J -3.5(7) . . . . ?
C00Z C023 C027 C02V -178.0(5) . . . . ?
C00Z C023 C02Y C02I 1.9(8) . . . . ?
C010 C00S C012 C015 178.8(4) . . . . ?
C010 C00S C012 C01B -0.9(6) . . . . ?
C010 C019 C01W C01C -106.0(5) . . . . ?
C010 C019 C01W C01Z 76.0(5) . . . . ?
C010 C01L C01R C01B 1.9(6) . . . . ?
C011 C00X C018 C01E 176.4(4) . . . . ?
C011 C00X C018 C01F -3.3(5) . . . . ?
C011 C00X C02A C02K -178.6(4) . . . . ?
C011 C00X C02A C02Q 3.3(7) . . . . ?
C011 C013 C01C C01G -177.0(4) . . . . ?
C011 C013 C01C C01W 2.1(6) . . . . ?
C011 C013 C01F C018 -0.8(4) . . . . ?
C011 C013 C01F C01K 175.4(4) . . . . ?
C011 C01S C01Z O00L 179.0(4) . . . . ?
C011 C01S C01Z C01W 2.1(7) . . . . ?
C012 C00S C010 C019 -177.4(4) . . . . ?
C012 C00S C010 C01L 0.8(6) . . . . ?
C012 C015 C01J C027 179.3(4) . . . . ?
C012 C015 C01J C02U 0.2(8) . . . . ?
C012 C01B C01R C01L -2.0(6) . . . . ?
C013 C011 C01S C01Z 1.6(6) . . . . ?
C013 C01C C01G C029 -0.1(6) . . . . ?
C013 C01C C01W C019 -176.5(4) . . . . ?
C013 C01C C01W C01Z 1.6(6) . . . . ?
C013 C01F C01K O00I -176.8(4) . . . . ?
C013 C01F C01K C029 3.6(6) . . . . ?
C014 C00Y C020 C02E -1.4(5) . . . . ?
C014 C00Y C020 C02M 177.0(4) . . . . ?
C014 C021 C02D C02Z 8.7(7) . . . . ?
C014 C021 C02D C033 -174.1(4) . . . . ?
C014 C021 C02E C020 -4.1(5) . . . . ?
C014 C021 C02E C02S 173.5(4) . . . . ?
C015 C00R C00Z C01P -175.1(4) . . . . ?
C015 C00R C00Z C023 1.7(6) . . . . ?
C015 C012 C01B O00H 0.2(8) . . . . ?
C015 C012 C01B C01R -178.1(5) . . . . ?
C015 C01J C027 C023 3.9(7) . . . . ?
C015 C01J C027 C02V 178.5(4) . . . . ?
C015 C01J C02U C02N -179.8(5) . . . . ?
C016 C00P C00T C00W -176.0(4) . . . . ?
C016 C00P C00T C01H 0.6(6) . . . . ?
C016 C00P C01V C01Y -3.2(6) . . . . ?
C016 C00P C01V C022 174.5(4) . . . . ?
C016 C017 C01A C00V 108.5(5) . . . . ?
C016 C017 C01A C01O -74.8(5) . . . . ?
C016 C017 C028 O00K 179.3(3) . . . . ?
C016 C017 C028 C01H -0.1(6) . . . . ?
C016 C01T C02B C01Y -2.3(6) . . . . ?
C017 C016 C01T C02B 177.7(4) . . . . ?
C017 C01A C01O O00J 2.1(6) . . . . ?
C017 C01A C01O C01Q -177.5(4) . . . . ?
C018 C00X C011 C013 2.8(5) . . . . ?
C018 C00X C011 C01S -177.1(4) . . . . ?
C018 C00X C02A C02K 2.5(6) . . . . ?
C018 C00X C02A C02Q -175.6(4) . . . . ?
C018 C01E C025 C02J 179.2(4) . . . . ?
C018 C01E C025 C02K -0.6(6) . . . . ?
C018 C01E C02G C02T 179.3(4) . . . . ?
C018 C01F C01K O00I -2.3(8) . . . . ?
C018 C01F C01K C029 178.1(5) . . . . ?
C019 C00Q C00U C00O 0.7(6) . . . . ?
C019 C010 C01L C01R 176.9(4) . . . . ?
C019 C01W C01Z O00L -2.6(6) . . . . ?
C019 C01W C01Z C01S 174.5(4) . . . . ?
C01A C00V C00Y C014 1.5(6) . . . . ?
C01A C00V C00Y C020 -175.8(4) . . . . ?
C01A C00V C02C C02H 180.0(4) . . . . ?
C01A C017 C028 O00K 1.6(6) . . . . ?
C01A C017 C028 C01H -177.8(4) . . . . ?
C01A C01O C01Q C014 2.0(6) . . . . ?
C01B C012 C015 C00R -179.4(5) . . . . ?
C01B C012 C015 C01J -0.1(9) . . . . ?
C01C C013 C01F C018 -178.2(4) . . . . ?
C01C C013 C01F C01K -2.1(6) . . . . ?
C01C C01G C029 C01K 1.9(6) . . . . ?
C01C C01W C01Z O00L 179.3(4) . . . . ?
C01C C01W C01Z C01S -3.7(7) . . . . ?
C01E C018 C01F C013 -177.1(4) . . . . ?
C01E C018 C01F C01K 8.1(9) . . . . ?
C01E C025 C02J C02L 2.1(7) . . . . ?
C01E C025 C02K C02A -1.3(6) . . . . ?
C01E C025 C02K C02X -179.8(4) . . . . ?
C01E C02G C02T C02L 0.9(7) . . . . ?
C01F C013 C01C C01G 0.2(6) . . . . ?
C01F C013 C01C C01W 179.2(4) . . . . ?
C01F C018 C01E C025 -176.8(4) . . . . ?
C01F C018 C01E C02G 5.2(7) . . . . ?
C01F C01K C029 C01G -3.8(6) . . . . ?
C01G C01C C01W C019 2.4(6) . . . . ?
C01G C01C C01W C01Z -179.5(4) . . . . ?
C01H C00T C00W C022 -174.0(4) . . . . ?
C01H C00T C00W C1 2.8(8) . . . . ?
C01J C027 C02V C02W 3.7(8) . . . . ?
C01L C010 C019 C00Q -175.8(4) . . . . ?
C01L C010 C019 C01W 3.9(6) . . . . ?
C01M C035 C038 C034 -0.7(9) . . . . ?
C01M C035 C038 C03Y -178.3(6) . . . . ?
C01N C034 C038 C035 0.7(8) . . . . ?
C01N C034 C038 C03Y 178.3(6) . . . . ?
C01P C00Z C023 C027 177.7(4) . . . . ?
C01P C00Z C023 C02Y -2.7(6) . . . . ?
C01P C02F C02I C02Y -0.6(7) . . . . ?
C01P C02F C02I C03F 178.7(5) . . . . ?
C01Q C014 C021 C02D 4.3(8) . . . . ?
C01Q C014 C021 C02E -174.6(5) . . . . ?
C01S C011 C013 C01C -3.6(6) . . . . ?
C01S C011 C013 C01F 178.8(4) . . . . ?
C01T C016 C017 C01A -2.2(6) . . . . ?
C01T C016 C017 C028 -179.9(4) . . . . ?
C01U C02R C030 C02O 1.1(7) . . . . ?
C01V C00P C00T C00W -0.3(5) . . . . ?
C01V C00P C00T C01H 176.3(4) . . . . ?
C01V C00P C016 C017 -174.8(4) . . . . ?
C01V C00P C016 C01T 4.7(6) . . . . ?
C01V C01Y C02B C01T 3.8(7) . . . . ?
C01W C01C C01G C029 -179.0(4) . . . . ?
C01X C02O C030 C02R 0.6(8) . . . . ?
C01Y C01V C022 C00W 178.9(5) . . . . ?
C01Y C01V C022 C01X 6.5(8) . . . . ?
C020 C00Y C014 C01Q 177.3(4) . . . . ?
C020 C00Y C014 C021 -1.0(5) . . . . ?
C020 C02E C02S C02P 179.6(4) . . . . ?
C020 C02E C02S C03A 4.9(8) . . . . ?
C021 C014 C01Q C01O 176.2(4) . . . . ?
C021 C02D C02Z C03K 177.3(5) . . . . ?
C021 C02D C033 C02P -1.1(7) . . . . ?
C021 C02D C033 C03G -179.2(4) . . . . ?
C021 C02E C02S C02P 2.6(6) . . . . ?
C021 C02E C02S C03A -172.1(4) . . . . ?
C022 C00W C1 C01M -171.8(4) . . . . ?
C022 C00W C1 C01N 7.3(6) . . . . ?
C022 C01V C01Y O00M 4.1(8) . . . . ?
C022 C01V C01Y C02B -177.6(5) . . . . ?
C022 C01X C026 C01N 5.6(6) . . . . ?
C022 C01X C026 C01U -174.8(4) . . . . ?
C022 C01X C02O C030 174.9(4) . . . . ?
C023 C00Z C01P C02F 2.1(7) . . . . ?
C023 C027 C02V C02W 178.3(5) . . . . ?
C025 C01E C02G C02T 1.3(7) . . . . ?
C025 C02J C02L C02T 0.1(7) . . . . ?
C025 C02K C02X C039 178.7(5) . . . . ?
C026 C01N C034 C038 -178.4(5) . . . . ?
C026 C01N C1 C00W -2.2(6) . . . . ?
C026 C01N C1 C01M 177.0(4) . . . . ?
C026 C01U C02R C030 -0.8(7) . . . . ?
C026 C01X C022 C00W -0.6(6) . . . . ?
C026 C01X C022 C01V 171.0(4) . . . . ?
C026 C01X C02O C030 -2.6(7) . . . . ?
C027 C01J C02U C02N 1.1(8) . . . . ?
C027 C023 C02Y C02I -178.6(5) . . . . ?
C027 C02V C02W C02N -3.7(9) . . . . ?
C028 C017 C01A C00V -73.8(5) . . . . ?
C028 C017 C01A C01O 102.8(5) . . . . ?
C02A C00X C011 C013 -176.1(4) . . . . ?
C02A C00X C011 C01S 3.9(8) . . . . ?
C02A C00X C018 C01E -4.5(6) . . . . ?
C02A C00X C018 C01F 175.7(4) . . . . ?
C02A C02K C02X C039 0.2(7) . . . . ?
C02A C02Q C03B C039 0.5(8) . . . . ?
C02C C00V C00Y C014 -178.4(4) . . . . ?
C02C C00V C00Y C020 4.3(6) . . . . ?
C02C C00V C01A C017 -4.4(6) . . . . ?
C02C C00V C01A C01O 178.9(4) . . . . ?
C02C C02H C02M O00N 179.3(4) . . . . ?
C02C C02H C02M C020 1.4(7) . . . . ?
C02D C021 C02E C020 176.9(4) . . . . ?
C02D C021 C02E C02S -5.4(6) . . . . ?
C02D C02Z C03K C03Q 2.5(8) . . . . ?
C02D C033 C03G C03Q 1.1(9) . . . . ?
C02E C020 C02M O00N 2.2(8) . . . . ?
C02E C020 C02M C02H -179.9(5) . . . . ?
C02E C021 C02D C02Z -172.5(4) . . . . ?
C02E C021 C02D C033 4.6(6) . . . . ?
C02E C02S C03A C03I 178.8(5) . . . . ?
C02F C02I C02Y C023 -0.1(8) . . . . ?
C02F C02I C03F C03J 0.6(8) . . . . ?
C02F C02I C03F C03O 127.9(6) . . . . ?
C02F C02I C03F C03T -114.9(5) . . . . ?
C02G C01E C025 C02J -2.7(6) . . . . ?
C02G C01E C025 C02K 177.5(4) . . . . ?
C02J C025 C02K C02A 178.9(4) . . . . ?
C02J C025 C02K C02X 0.4(7) . . . . ?
C02J C02L C02T C02G -1.6(7) . . . . ?
C02K C025 C02J C02L -178.1(4) . . . . ?
C02K C02A C02Q C03B 2.6(7) . . . . ?
C02K C02X C039 C03B 2.8(8) . . . . ?
C02K C02X C039 C03L -174.8(5) . . . . ?
C02M C020 C02E C021 -174.5(5) . . . . ?
C02M C020 C02E C02S 8.2(9) . . . . ?
C02O C01X C022 C00W -178.1(4) . . . . ?
C02O C01X C022 C01V -6.5(7) . . . . ?
C02O C01X C026 C01N -176.8(4) . . . . ?
C02O C01X C026 C01U 2.9(6) . . . . ?
C02P C02S C03A C03I 4.0(7) . . . . ?
C02P C033 C03G C03Q -177.0(6) . . . . ?
C02Q C02A C02K C025 178.6(4) . . . . ?
C02Q C02A C02K C02X -2.9(6) . . . . ?
C02R C01U C026 C01N 178.4(4) . . . . ?
C02R C01U C026 C01X -1.3(6) . . . . ?
C02S C02P C033 C02D -1.6(7) . . . . ?
C02S C02P C033 C03G 176.4(5) . . . . ?
C02S C02P C03C C037 2.0(7) . . . . ?
C02S C03A C03I C037 -0.1(8) . . . . ?
C02U C01J C027 C023 -177.0(4) . . . . ?
C02U C01J C027 C02V -2.3(7) . . . . ?
C02U C02N C02W C02V 2.3(9) . . . . ?
C02W C02N C02U C01J -1.0(8) . . . . ?
C02X C039 C03B C02Q -3.2(9) . . . . ?
C02X C039 C03L C03P -51.0(8) . . . . ?
C02X C039 C03L C03U 67.5(7) . . . . ?
C02X C039 C03L C040 -174.6(6) . . . . ?
C02Y C023 C027 C01J 177.0(5) . . . . ?
C02Y C023 C027 C02V 2.4(7) . . . . ?
C02Y C02I C03F C03J 179.9(5) . . . . ?
C02Y C02I C03F C03O -52.8(7) . . . . ?
C02Y C02I C03F C03T 64.4(6) . . . . ?
C02Z C02D C033 C02P 176.2(4) . . . . ?
C02Z C02D C033 C03G -1.9(7) . . . . ?
C02Z C03K C03Q C03G -3.3(10) . . . . ?
C02Z C03K C03Q C042 -177.5(7) . . . . ?
C031 O00H C01B C012 -179.4(4) . . . . ?
C031 O00H C01B C01R -1.1(6) . . . . ?
C032 O00E C00Q C00U -98.8(4) . . . . ?
C032 O00E C00Q C019 82.8(5) . . . . ?
C033 C02D C02Z C03K 0.2(7) . . . . ?
C033 C02P C02S C02E 0.9(7) . . . . ?
C033 C02P C02S C03A 175.8(4) . . . . ?
C033 C02P C03C C037 -178.6(5) . . . . ?
C033 C03G C03Q C03K 1.5(10) . . . . ?
C033 C03G C03Q C042 175.7(7) . . . . ?
C034 C01N C026 C01U -4.6(6) . . . . ?
C034 C01N C026 C01X 175.0(4) . . . . ?
C034 C01N C1 C00W 178.6(4) . . . . ?
C034 C01N C1 C01M -2.3(6) . . . . ?
C034 C038 C03Y C03Z 1.7(10) . . . . ?
C034 C038 C03Y C045 118.8(7) . . . . ?
C034 C038 C03Y C046 -119.8(7) . . . . ?
C035 C01M C1 C00W -178.5(4) . . . . ?
C035 C01M C1 C01N 2.4(7) . . . . ?
C035 C038 C03Y C03Z 179.2(6) . . . . ?
C035 C038 C03Y C045 -63.6(9) . . . . ?
C035 C038 C03Y C046 57.8(9) . . . . ?
C036 O00K C028 C017 -172.2(4) . . . . ?
C036 O00K C028 C01H 7.2(6) . . . . ?
C03B C039 C03L C03P 131.5(6) . . . . ?
C03B C039 C03L C03U -110.0(6) . . . . ?
C03B C039 C03L C040 7.9(9) . . . . ?
C03C C02P C02S C02E -179.8(4) . . . . ?
C03C C02P C02S C03A -4.8(7) . . . . ?
C03C C02P C033 C02D 179.1(5) . . . . ?
C03C C02P C033 C03G -2.9(8) . . . . ?
C03C C037 C03I C03A -2.8(8) . . . . ?
C03D O00J C01O C01A -177.8(4) . . . . ?
C03D O00J C01O C01Q 1.8(6) . . . . ?
C03E O00I C01K C01F 179.9(4) . . . . ?
C03E O00I C01K C029 -0.6(6) . . . . ?
C03F C02I C02Y C023 -179.5(5) . . . . ?
C03G C03Q C042 C043 -113.8(8) . . . . ?
C03G C03Q C042 C044 125.3(9) . . . . ?
C03G C03Q C042 C047 2.6(12) . . . . ?
C03I C037 C03C C02P 1.8(8) . . . . ?
C03K C03Q C042 C043 60.2(10) . . . . ?
C03K C03Q C042 C044 -60.7(11) . . . . ?
C03K C03Q C042 C047 176.6(8) . . . . ?
C03L C039 C03B C02Q 174.4(5) . . . . ?
C03N O00L C01Z C01S -13.8(6) . . . . ?
C03N O00L C01Z C01W 163.3(4) . . . . ?
C03R O00N C02M C020 -174.4(5) . . . . ?
C03R O00N C02M C02H 7.7(6) . . . . ?
C03S O00M C01Y C01V -177.6(5) . . . . ?
C03S O00M C01Y C02B 4.1(7) . . . . ?
C1 C00W C022 C01V -179.4(4) . . . . ?
C1 C00W C022 C01X -5.9(6) . . . . ?
C1 C01M C035 C038 -0.9(8) . . . . ?
C1 C01N C026 C01U 176.1(4) . . . . ?
C1 C01N C026 C01X -4.2(6) . . . . ?
C1 C01N C034 C038 0.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 863.1 310.0 ?
2 -0.500 0.500 0.000 863.1 310.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.434
_oxdiff_exptl_absorpt_empirical_full_min 0.382
####################################################################### 
# 
# 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_231218kk2_auto
_database_code_depnum_ccdc_archive 'CCDC 2498500'
loop_
_audit_author_name
_audit_author_address
'Kazuma Kurokawa'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-10-27 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 F6 O8 S2'
_chemical_formula_sum            'C60 H44 F6 O8 S2'
_chemical_formula_weight         1071.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C60H44F6O8S2
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2328(4)
_cell_length_b                   11.3152(5)
_cell_length_c                   24.1172(8)
_cell_angle_alpha                97.562(3)
_cell_angle_beta                 99.303(3)
_cell_angle_gamma                91.481(3)
_cell_volume                     2995.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15207
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.9200
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41223
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.775
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -26.00   0.50    1.17    --    5.00  50.00  60.00  116
  2  ω    -84.00 -26.00   0.50    1.17    --    5.00  50.00 150.00  116
  3  ω    -84.00 -38.00   0.50    1.17    --    5.00  60.00   0.00   92
  4  ω    -84.00 -26.00   0.50    1.17    --    5.00  50.00   0.00  116
  5  ω   -136.00 -38.00   0.50    1.17    --  -46.90  60.00 120.00  196
  6  ω   -136.00 -34.00   0.50    1.17    --  -46.90  57.00 176.30  204
  7  ω   -187.00  -8.00   0.50    4.68    --  -97.40  10.00 120.00  358
  8  ω   -187.00 -37.00   0.50    4.68    --  -97.40  59.00  44.14  300
  9  ω   -187.00 -38.00   0.50    4.68    --  -97.40  60.00 179.88  298
 10  ω   -187.00 -29.00   0.50    4.68    --  -97.40  52.00  -2.89  316
 11  ω   -187.00  -8.00   0.50    4.68    --  -97.40  40.00   0.00  358
 12  ω   -187.00  -8.00   0.50    4.68    --  -97.40  11.00  -4.57  358
 13  ω   -187.00 -68.00   0.50    4.68    --  -97.40  60.00 128.33  238
 14  ω   -103.00 -30.00   0.50    4.68    --  -97.40  53.00  -6.90  146
 15  ω   -187.00-161.00   0.50    4.68    --  -97.40  53.00  -6.90   52
 16  ω   -161.00 -47.00   0.50    4.68    --  -97.40  60.00  33.58  228
 17  ω   -187.00 -32.00   0.50    4.68    --  -97.40  41.00 177.90  310
 18  ω   -168.00-135.00   0.50    4.68    --  -97.40  58.00 177.71   66
 19  ω   -159.00 -57.00   0.50    4.68    --  -97.40  60.00  81.27  204
 20  ω   -187.00 -95.00   0.50    4.68    --  -97.40  60.00  -7.69  184
 21  ω    -34.00  -9.00   0.50    4.68    --  -97.40  45.00  -8.11   50
 22  ω   -187.00 -95.00   0.50    4.68    --  -97.40  45.00  -8.11  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181930000
_diffrn_orient_matrix_UB_12      -0.0227629000
_diffrn_orient_matrix_UB_13      -0.0624047000
_diffrn_orient_matrix_UB_21      -0.1268178000
_diffrn_orient_matrix_UB_22      0.0443158000
_diffrn_orient_matrix_UB_23      -0.0187356000
_diffrn_orient_matrix_UB_31      0.0542724000
_diffrn_orient_matrix_UB_32      0.1281614000
_diffrn_orient_matrix_UB_33      0.0050449000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7976
_reflns_number_total             11291
_reflns_odcompleteness_completeness 97.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0012(3)
_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   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      0.849
_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)+(0.1793P)²+7.9250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C40(H40), C23(H23), C34(H34), C37(H37), C20(H20), C45(H45),
 C43(H43), C39(H39), C14(H14), C38(H38), C8(H8), C30(H30), C13(H13), C11(H11),
 C5(H5), C7(H7), C21(H21), C6(H6), C29(H29)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C52(H52A,H52B,H52C), C76(H76A,
 H76B,H76C)
;
_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
S54 S 0.78125(11) 0.01155(10) 0.91118(5) 0.0486(3) Uani 1 1 d . . . . .
S64 S 0.07207(10) 0.24556(13) 0.57917(5) 0.0546(3) Uani 1 1 d . . . . .
O53 O 0.6567(3) 0.0745(3) 0.90768(12) 0.0438(7) Uani 1 1 d . . . . .
F58 F 0.9941(3) 0.0832(3) 0.96408(13) 0.0662(8) Uani 1 1 d . . . . .
O63 O 0.1362(2) 0.3693(3) 0.57430(12) 0.0466(7) Uani 1 1 d . . . . .
F68 F 0.1019(3) 0.0286(3) 0.53726(13) 0.0717(9) Uani 1 1 d . . . . .
O61 O 0.6288(3) 0.6503(3) 0.77201(11) 0.0505(8) Uani 1 1 d . . . . .
O71 O 0.7970(3) 0.3905(3) 0.71598(12) 0.0540(8) Uani 1 1 d . . . . .
F56 F 0.8545(3) 0.1272(3) 1.01240(13) 0.0757(9) Uani 1 1 d . . . . .
F66 F 0.2608(3) 0.1438(3) 0.54845(17) 0.0769(10) Uani 1 1 d . . . . .
F57 F 0.8806(3) 0.2244(3) 0.94380(19) 0.0888(12) Uani 1 1 d . . . . .
O60 O 0.7674(3) -0.0881(3) 0.93857(15) 0.0596(9) Uani 1 1 d . . . . .
O70 O 0.1011(3) 0.2133(4) 0.63359(14) 0.0631(9) Uani 1 1 d . . . . .
F67 F 0.1155(4) 0.1553(3) 0.47949(13) 0.0816(10) Uani 1 1 d . . . . .
O59 O 0.8262(3) 0.0054(3) 0.85934(14) 0.0607(9) Uani 1 1 d . . . . .
O69 O -0.0487(3) 0.2519(4) 0.55234(16) 0.0747(12) Uani 1 1 d . . . . .
C48 C 0.6486(3) 0.4700(4) 0.95469(16) 0.0377(9) Uani 1 1 d . . . . .
C47 C 0.6740(3) 0.5560(4) 1.00533(16) 0.0372(8) Uani 1 1 d . . . . .
C36 C 0.6220(3) 0.3078(4) 1.01062(16) 0.0372(8) Uani 1 1 d . . . . .
C42 C 0.6766(3) 0.5167(4) 1.05865(15) 0.0360(8) Uani 1 1 d . . . . .
C27 C 0.6254(3) 0.2831(4) 0.90079(16) 0.0379(9) Uani 1 1 d . . . . .
C41 C 0.6456(3) 0.3912(4) 1.06137(16) 0.0382(9) Uani 1 1 d . . . . .
C17 C 0.5603(3) 0.3773(4) 0.59008(15) 0.0361(8) Uani 1 1 d . . . . .
C16 C 0.5081(3) 0.3565(4) 0.52944(16) 0.0366(8) Uani 1 1 d . . . . .
C35 C 0.6330(3) 0.3493(4) 0.95831(16) 0.0375(9) Uani 1 1 d . . . . .
C33 C 0.6286(4) 0.5606(4) 0.80409(16) 0.0400(9) Uani 1 1 d . . . . .
C19 C 0.4768(4) 0.4296(4) 0.67804(16) 0.0379(8) Uani 1 1 d . . . . .
C26 C 0.6205(3) 0.3709(4) 0.86310(15) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.3854(4) 0.3749(4) 0.52366(16) 0.0366(8) Uani 1 1 d . . . . .
C4 C 0.3128(4) 0.3749(4) 0.46892(16) 0.0404(9) Uani 1 1 d . . . . .
C18 C 0.5934(4) 0.4277(4) 0.71048(16) 0.0376(8) Uani 1 1 d . . . . .
C9 C 0.3638(4) 0.3362(4) 0.41968(16) 0.0396(9) Uani 1 1 d . . . . .
C25 C 0.6379(3) 0.4864(4) 0.89443(15) 0.0363(8) Uani 1 1 d . . . . .
C15 C 0.5626(4) 0.3180(4) 0.48050(16) 0.0386(9) Uani 1 1 d . . . . .
C32 C 0.6112(4) 0.4460(4) 0.77316(16) 0.0377(9) Uani 1 1 d . . . . .
C10 C 0.4902(4) 0.3066(4) 0.42588(16) 0.0393(9) Uani 1 1 d . . . . .
C46 C 0.7035(4) 0.6771(4) 1.00408(16) 0.0402(9) Uani 1 1 d . . . . .
H46 H 0.702655 0.705038 0.968570 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4651(3) 0.4091(4) 0.61983(16) 0.0378(8) Uani 1 1 d . . . . .
C2 C 0.3540(4) 0.4000(4) 0.58111(16) 0.0385(9) Uani 1 1 d . . . . .
C40 C 0.6385(4) 0.3476(4) 1.11304(17) 0.0440(10) Uani 1 1 d . . . . .
H40 H 0.659495 0.400166 1.147599 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6725(4) 0.3697(4) 0.62187(16) 0.0404(9) Uani 1 1 d . . . . .
H23 H 0.739058 0.347037 0.603696 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6433(4) 0.5807(4) 0.86429(16) 0.0392(9) Uani 1 1 d . . . . .
H34 H 0.656759 0.659742 0.883752 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5798(4) 0.1914(4) 1.01425(18) 0.0422(9) Uani 1 1 d . . . . .
H37 H 0.557338 0.137240 0.980301 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3688(4) 0.4474(4) 0.70154(17) 0.0424(9) Uani 1 1 d . . . . .
H20 H 0.372492 0.470695 0.741117 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6334(4) 0.1687(4) 0.87464(17) 0.0435(9) Uani 1 1 d . . . . .
C45 C 0.7333(4) 0.7551(4) 1.05289(17) 0.0450(10) Uani 1 1 d . . . . .
H45 H 0.752059 0.836452 1.050628 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7369(4) 0.7175(4) 1.10696(17) 0.0419(9) Uani 1 1 d . . . . .
C31 C 0.6111(4) 0.3463(4) 0.80439(16) 0.0402(9) Uani 1 1 d . . . . .
C43 C 0.7063(4) 0.5992(4) 1.10810(16) 0.0413(9) Uani 1 1 d . . . . .
H43 H 0.705231 0.572547 1.143760 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6023(4) 0.2317(4) 1.11479(18) 0.0477(10) Uani 1 1 d . . . . .
H39 H 0.599175 0.204828 1.150239 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6843(4) 0.2905(4) 0.48406(17) 0.0435(9) Uani 1 1 d . . . . .
H14 H 0.734375 0.300432 0.520243 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6644(5) 0.2370(4) 0.38275(17) 0.0484(11) Uani 1 1 d . . . . .
C38 C 0.5700(4) 0.1536(4) 1.06475(19) 0.0481(10) Uani 1 1 d . . . . .
H38 H 0.541343 0.074315 1.065744 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2913(4) 0.3324(4) 0.36629(18) 0.0467(10) Uani 1 1 d . . . . .
H8 H 0.323945 0.305144 0.333201 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6057(4) 0.2261(4) 0.78015(17) 0.0458(10) Uani 1 1 d . . . . .
H30 H 0.592866 0.205146 0.740106 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6885(4) 0.3956(4) 0.68188(16) 0.0423(9) Uani 1 1 d . . . . .
C13 C 0.7332(4) 0.2500(4) 0.43752(18) 0.0490(10) Uani 1 1 d . . . . .
H13 H 0.815570 0.230136 0.442095 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5445(4) 0.2665(4) 0.37825(16) 0.0453(10) Uani 1 1 d . . . . .
H11 H 0.496797 0.259520 0.341572 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1941(4) 0.4167(4) 0.46191(18) 0.0435(9) Uani 1 1 d . . . . .
H5 H 0.160921 0.447972 0.494303 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2539(4) 0.4015(4) 0.60702(18) 0.0445(10) Uani 1 1 d . . . . .
C62 C 0.6725(5) 0.7663(4) 0.80026(18) 0.0540(12) Uani 1 1 d . . . . .
H62A H 0.681614 0.819250 0.772005 0.081 Uiso 1 1 calc R U . . .
H62B H 0.750991 0.760122 0.824032 0.081 Uiso 1 1 calc R U . . .
H62C H 0.614999 0.798900 0.824077 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1744(4) 0.3671(5) 0.36071(19) 0.0541(12) Uani 1 1 d . . . . .
H7 H 0.125954 0.360407 0.324213 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2600(4) 0.4304(4) 0.66604(18) 0.0471(10) Uani 1 1 d . . . . .
H21 H 0.187459 0.438125 0.681427 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1267(4) 0.4124(5) 0.40888(19) 0.0529(11) Uani 1 1 d . . . . .
H6 H 0.047147 0.440420 0.404804 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6193(4) 0.1396(4) 0.81506(18) 0.0497(10) Uani 1 1 d . . . . .
H29 H 0.619278 0.058344 0.798913 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7754(5) 0.8064(5) 1.16092(19) 0.0532(11) Uani 1 1 d . . . . .
C55 C 0.8832(5) 0.1193(5) 0.9613(2) 0.0639(13) Uani 1 1 d . . . . .
C73 C 0.7205(5) 0.1872(5) 0.33123(19) 0.0607(13) Uani 1 1 d . . . . .
C65 C 0.1424(5) 0.1398(5) 0.5327(2) 0.0646(14) Uani 1 1 d . . . . .
C50 C 0.7041(6) 0.9183(5) 1.1575(2) 0.0636(14) Uani 1 1 d . . . . .
H50A H 0.718620 0.954680 1.124308 0.095 Uiso 1 1 calc R U . . .
H50B H 0.729905 0.975148 1.191923 0.095 Uiso 1 1 calc R U . . .
H50C H 0.617758 0.897243 1.153906 0.095 Uiso 1 1 calc R U . . .
C51 C 0.7573(6) 0.7546(5) 1.21426(19) 0.0672(15) Uani 1 1 d . . . . .
H51A H 0.672078 0.729876 1.211522 0.101 Uiso 1 1 calc R U . . .
H51B H 0.781106 0.815338 1.247455 0.101 Uiso 1 1 calc R U . . .
H51C H 0.807094 0.685408 1.218168 0.101 Uiso 1 1 calc R U . . .
C72 C 0.8946(4) 0.3413(6) 0.6908(2) 0.0597(13) Uani 1 1 d . . . . .
H72A H 0.917343 0.393080 0.664353 0.090 Uiso 1 1 calc R U . . .
H72B H 0.869564 0.261642 0.670338 0.090 Uiso 1 1 calc R U . . .
H72C H 0.963961 0.335350 0.720581 0.090 Uiso 1 1 calc R U . . .
C74 C 0.6418(7) 0.2008(6) 0.2754(2) 0.081(2) Uani 1 1 d . . . . .
H74A H 0.571388 0.144785 0.269024 0.122 Uiso 1 1 calc R U . . .
H74B H 0.688296 0.183873 0.244472 0.122 Uiso 1 1 calc R U . . .
H74C H 0.614786 0.282651 0.276682 0.122 Uiso 1 1 calc R U . . .
C75 C 0.7455(6) 0.0569(5) 0.3339(2) 0.0716(16) Uani 1 1 d . . . . .
H75A H 0.803379 0.049906 0.368241 0.107 Uiso 1 1 calc R U . . .
H75B H 0.779250 0.024249 0.300416 0.107 Uiso 1 1 calc R U . . .
H75C H 0.670030 0.012324 0.334804 0.107 Uiso 1 1 calc R U . . .
C52 C 0.9106(5) 0.8386(6) 1.1657(2) 0.0729(16) Uani 1 1 d . . . . .
H52A H 0.955959 0.765847 1.166617 0.109 Uiso 1 1 calc R U . . .
H52B H 0.937936 0.893658 1.200602 0.109 Uiso 1 1 calc R U . . .
H52C H 0.924097 0.876723 1.132897 0.109 Uiso 1 1 calc R U . . .
C76 C 0.8438(6) 0.2590(6) 0.3335(2) 0.0741(17) Uani 1 1 d . . . . .
H76A H 0.828373 0.343081 0.330785 0.111 Uiso 1 1 calc R U . . .
H76B H 0.882871 0.225783 0.301803 0.111 Uiso 1 1 calc R U . . .
H76C H 0.896869 0.252877 0.369420 0.111 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
S54 O53 1.581(3) . ?
S54 O60 1.397(3) . ?
S54 O59 1.416(3) . ?
S54 C55 1.830(6) . ?
S64 O63 1.585(3) . ?
S64 O70 1.398(3) . ?
S64 O69 1.413(3) . ?
S64 C65 1.815(7) . ?
O53 C28 1.418(5) . ?
F58 C55 1.315(6) . ?
O63 C22 1.437(5) . ?
F68 C65 1.351(6) . ?
O61 C33 1.355(5) . ?
O61 C62 1.432(6) . ?
O71 C24 1.363(5) . ?
O71 C72 1.427(6) . ?
F56 C55 1.317(6) . ?
F66 C65 1.321(6) . ?
F57 C55 1.313(6) . ?
F67 C65 1.305(6) . ?
C48 C47 1.442(6) . ?
C48 C35 1.388(6) . ?
C48 C25 1.475(5) . ?
C47 C42 1.411(5) . ?
C47 C46 1.407(6) . ?
C36 C41 1.427(6) . ?
C36 C35 1.425(5) . ?
C36 C37 1.407(6) . ?
C42 C41 1.466(6) . ?
C42 C43 1.403(6) . ?
C27 C35 1.476(6) . ?
C27 C26 1.429(5) . ?
C27 C28 1.375(6) . ?
C41 C40 1.412(5) . ?
C17 C16 1.471(5) . ?
C17 C1 1.410(5) . ?
C17 C23 1.377(6) . ?
C16 C3 1.386(6) . ?
C16 C15 1.439(5) . ?
C33 C32 1.401(6) . ?
C33 C34 1.422(5) . ?
C19 C18 1.415(6) . ?
C19 C1 1.377(5) . ?
C19 C20 1.427(6) . ?
C26 C25 1.413(6) . ?
C26 C31 1.393(5) . ?
C3 C4 1.435(5) . ?
C3 C2 1.478(5) . ?
C4 C9 1.423(6) . ?
C4 C5 1.419(6) . ?
C18 C32 1.478(5) . ?
C18 C24 1.393(6) . ?
C9 C10 1.456(6) . ?
C9 C8 1.403(6) . ?
C25 C34 1.373(5) . ?
C15 C10 1.420(5) . ?
C15 C14 1.402(6) . ?
C32 C31 1.436(5) . ?
C10 C11 1.415(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.364(6) . ?
C1 C2 1.425(5) . ?
C2 C22 1.371(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.419(5) . ?
C34 H34 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.362(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(6) . ?
C28 C29 1.413(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.419(6) . ?
C44 C43 1.378(6) . ?
C44 C49 1.531(6) . ?
C31 C30 1.404(6) . ?
C43 H43 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.389(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.359(6) . ?
C12 C13 1.406(6) . ?
C12 C11 1.386(7) . ?
C12 C73 1.532(6) . ?
C38 H38 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.370(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(6) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.371(6) . ?
C22 C21 1.408(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.400(7) . ?
C21 H21 0.9500 . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C49 C50 1.520(8) . ?
C49 C51 1.522(6) . ?
C49 C52 1.534(8) . ?
C73 C74 1.515(7) . ?
C73 C75 1.515(8) . ?
C73 C76 1.577(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 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
O53 S54 C55 102.5(2) . . ?
O60 S54 O53 105.9(2) . . ?
O60 S54 O59 122.9(2) . . ?
O60 S54 C55 106.7(2) . . ?
O59 S54 O53 111.55(19) . . ?
O59 S54 C55 105.4(2) . . ?
O63 S64 C65 103.0(2) . . ?
O70 S64 O63 112.0(2) . . ?
O70 S64 O69 122.2(2) . . ?
O70 S64 C65 106.4(3) . . ?
O69 S64 O63 105.1(2) . . ?
O69 S64 C65 106.5(3) . . ?
C28 O53 S54 120.5(3) . . ?
C22 O63 S64 119.1(3) . . ?
C33 O61 C62 117.5(3) . . ?
C24 O71 C72 118.2(3) . . ?
C47 C48 C25 130.4(4) . . ?
C35 C48 C47 120.6(3) . . ?
C35 C48 C25 109.0(3) . . ?
C42 C47 C48 119.1(4) . . ?
C46 C47 C48 122.5(3) . . ?
C46 C47 C42 118.2(4) . . ?
C35 C36 C41 118.3(4) . . ?
C37 C36 C41 118.2(3) . . ?
C37 C36 C35 123.3(4) . . ?
C47 C42 C41 119.5(4) . . ?
C43 C42 C47 119.3(4) . . ?
C43 C42 C41 121.2(3) . . ?
C26 C27 C35 106.2(4) . . ?
C28 C27 C35 139.8(4) . . ?
C28 C27 C26 113.6(3) . . ?
C36 C41 C42 120.0(3) . . ?
C40 C41 C36 117.5(4) . . ?
C40 C41 C42 122.4(4) . . ?
C1 C17 C16 106.8(3) . . ?
C23 C17 C16 136.0(4) . . ?
C23 C17 C1 117.1(3) . . ?
C3 C16 C17 108.7(3) . . ?
C3 C16 C15 120.5(4) . . ?
C15 C16 C17 130.7(4) . . ?
C48 C35 C36 121.6(4) . . ?
C48 C35 C27 108.0(3) . . ?
C36 C35 C27 130.4(4) . . ?
O61 C33 C32 114.7(3) . . ?
O61 C33 C34 122.9(4) . . ?
C32 C33 C34 122.4(3) . . ?
C18 C19 C20 124.4(4) . . ?
C1 C19 C18 118.3(4) . . ?
C1 C19 C20 117.2(4) . . ?
C25 C26 C27 110.0(3) . . ?
C31 C26 C27 125.0(4) . . ?
C31 C26 C25 124.7(4) . . ?
C16 C3 C4 121.4(3) . . ?
C16 C3 C2 108.0(3) . . ?
C4 C3 C2 130.5(4) . . ?
C9 C4 C3 118.7(4) . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 C9 118.6(4) . . ?
C19 C18 C32 120.8(3) . . ?
C24 C18 C19 118.0(3) . . ?
C24 C18 C32 120.8(4) . . ?
C4 C9 C10 119.4(3) . . ?
C8 C9 C4 118.6(4) . . ?
C8 C9 C10 121.9(4) . . ?
C26 C25 C48 106.3(3) . . ?
C34 C25 C48 136.6(4) . . ?
C34 C25 C26 117.1(3) . . ?
C10 C15 C16 118.8(4) . . ?
C14 C15 C16 123.1(4) . . ?
C14 C15 C10 118.1(4) . . ?
C33 C32 C18 121.4(3) . . ?
C33 C32 C31 117.7(3) . . ?
C31 C32 C18 120.9(4) . . ?
C15 C10 C9 120.3(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 C15 118.2(4) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C17 C1 C2 109.6(3) . . ?
C19 C1 C17 124.3(4) . . ?
C19 C1 C2 125.5(4) . . ?
C1 C2 C3 106.4(3) . . ?
C22 C2 C3 139.4(4) . . ?
C22 C2 C1 113.6(3) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 121.9(4) . . ?
C39 C40 H40 119.0 . . ?
C17 C23 H23 120.1 . . ?
C17 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C33 C34 H34 119.9 . . ?
C25 C34 C33 120.3(4) . . ?
C25 C34 H34 119.9 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.3(4) . . ?
C38 C37 H37 118.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C27 C28 O53 120.0(3) . . ?
C27 C28 C29 122.6(4) . . ?
C29 C28 O53 117.4(4) . . ?
C46 C45 H45 119.2 . . ?
C46 C45 C44 121.5(4) . . ?
C44 C45 H45 119.2 . . ?
C45 C44 C49 120.1(4) . . ?
C43 C44 C45 117.2(4) . . ?
C43 C44 C49 122.7(4) . . ?
C26 C31 C32 117.6(4) . . ?
C26 C31 C30 117.7(4) . . ?
C30 C31 C32 124.7(4) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(4) . . ?
C44 C43 H43 118.7 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C38 C39 H39 120.0 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.9 . . ?
C13 C12 C73 120.2(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C73 122.5(4) . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.0(4) . . ?
C29 C30 H30 120.5 . . ?
O71 C24 C18 114.8(3) . . ?
O71 C24 C23 123.0(4) . . ?
C18 C24 C23 122.2(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 122.9(4) . . ?
C12 C11 H11 118.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C2 C22 O63 120.4(4) . . ?
C2 C22 C21 122.9(4) . . ?
C21 C22 O63 116.6(4) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
C44 C49 C52 107.9(4) . . ?
C50 C49 C44 110.0(4) . . ?
C50 C49 C51 108.9(4) . . ?
C50 C49 C52 109.7(5) . . ?
C51 C49 C44 112.5(4) . . ?
C51 C49 C52 107.8(5) . . ?
F58 C55 S54 109.0(4) . . ?
F58 C55 F56 108.2(4) . . ?
F56 C55 S54 110.9(4) . . ?
F57 C55 S54 110.3(4) . . ?
F57 C55 F58 108.1(4) . . ?
F57 C55 F56 110.2(5) . . ?
C12 C73 C76 108.4(4) . . ?
C74 C73 C12 112.7(4) . . ?
C74 C73 C75 110.1(5) . . ?
C74 C73 C76 107.3(5) . . ?
C75 C73 C12 109.4(4) . . ?
C75 C73 C76 108.9(5) . . ?
F68 C65 S64 108.3(4) . . ?
F66 C65 S64 111.2(4) . . ?
F66 C65 F68 106.6(5) . . ?
F67 C65 S64 112.6(4) . . ?
F67 C65 F68 107.8(4) . . ?
F67 C65 F66 110.2(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O71 C72 H72A 109.5 . . ?
O71 C72 H72B 109.5 . . ?
O71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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
S54 O53 C28 C27 -111.2(4) . . . . ?
S54 O53 C28 C29 68.7(5) . . . . ?
S64 O63 C22 C2 107.5(4) . . . . ?
S64 O63 C22 C21 -70.7(5) . . . . ?
O53 S54 C55 F58 -173.9(3) . . . . ?
O53 S54 C55 F56 67.1(4) . . . . ?
O53 S54 C55 F57 -55.4(4) . . . . ?
O53 C28 C29 C30 -175.0(4) . . . . ?
O63 S64 C65 F68 174.7(3) . . . . ?
O63 S64 C65 F66 57.9(4) . . . . ?
O63 S64 C65 F67 -66.3(4) . . . . ?
O63 C22 C21 C20 171.7(4) . . . . ?
O61 C33 C32 C18 -0.6(6) . . . . ?
O61 C33 C32 C31 179.5(4) . . . . ?
O61 C33 C34 C25 177.6(4) . . . . ?
O60 S54 O53 C28 -170.4(3) . . . . ?
O60 S54 C55 F58 75.0(4) . . . . ?
O60 S54 C55 F56 -44.0(4) . . . . ?
O60 S54 C55 F57 -166.5(4) . . . . ?
O70 S64 O63 C22 33.2(4) . . . . ?
O70 S64 C65 F68 56.8(4) . . . . ?
O70 S64 C65 F66 -60.0(4) . . . . ?
O70 S64 C65 F67 175.8(3) . . . . ?
O59 S54 O53 C28 -34.3(4) . . . . ?
O59 S54 C55 F58 -57.2(4) . . . . ?
O59 S54 C55 F56 -176.2(4) . . . . ?
O59 S54 C55 F57 61.4(5) . . . . ?
O69 S64 O63 C22 167.9(3) . . . . ?
O69 S64 C65 F68 -75.0(4) . . . . ?
O69 S64 C65 F66 168.2(4) . . . . ?
O69 S64 C65 F67 44.0(4) . . . . ?
C48 C47 C42 C41 -4.0(6) . . . . ?
C48 C47 C42 C43 177.3(4) . . . . ?
C48 C47 C46 C45 -176.5(4) . . . . ?
C48 C25 C34 C33 179.7(4) . . . . ?
C47 C48 C35 C36 10.2(6) . . . . ?
C47 C48 C35 C27 -172.3(3) . . . . ?
C47 C48 C25 C26 176.0(4) . . . . ?
C47 C48 C25 C34 -2.4(8) . . . . ?
C47 C42 C41 C36 4.6(6) . . . . ?
C47 C42 C41 C40 -175.7(4) . . . . ?
C47 C42 C43 C44 -2.0(6) . . . . ?
C47 C46 C45 C44 0.6(7) . . . . ?
C36 C41 C40 C39 -4.4(6) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C42 C47 C46 C45 -0.3(6) . . . . ?
C42 C41 C40 C39 175.9(4) . . . . ?
C27 C26 C25 C48 -2.7(4) . . . . ?
C27 C26 C25 C34 176.1(4) . . . . ?
C27 C26 C31 C32 -178.1(4) . . . . ?
C27 C26 C31 C30 0.1(6) . . . . ?
C27 C28 C29 C30 5.0(7) . . . . ?
C41 C36 C35 C48 -9.4(6) . . . . ?
C41 C36 C35 C27 173.7(4) . . . . ?
C41 C36 C37 C38 -5.2(6) . . . . ?
C41 C42 C43 C44 179.3(4) . . . . ?
C41 C40 C39 C38 -0.6(7) . . . . ?
C17 C16 C3 C4 172.6(4) . . . . ?
C17 C16 C3 C2 -3.9(4) . . . . ?
C17 C16 C15 C10 -179.2(4) . . . . ?
C17 C16 C15 C14 1.1(7) . . . . ?
C17 C1 C2 C3 -6.9(4) . . . . ?
C17 C1 C2 C22 165.5(4) . . . . ?
C17 C23 C24 O71 -179.7(4) . . . . ?
C17 C23 C24 C18 0.8(7) . . . . ?
C16 C17 C1 C19 176.5(4) . . . . ?
C16 C17 C1 C2 4.6(4) . . . . ?
C16 C17 C23 C24 -178.8(4) . . . . ?
C16 C3 C4 C9 10.3(6) . . . . ?
C16 C3 C4 C5 -166.9(4) . . . . ?
C16 C3 C2 C1 6.6(4) . . . . ?
C16 C3 C2 C22 -162.6(5) . . . . ?
C16 C15 C10 C9 1.4(6) . . . . ?
C16 C15 C10 C11 -178.9(4) . . . . ?
C16 C15 C14 C13 177.6(4) . . . . ?
C35 C48 C47 C42 -3.3(6) . . . . ?
C35 C48 C47 C46 172.9(4) . . . . ?
C35 C48 C25 C26 -2.4(4) . . . . ?
C35 C48 C25 C34 179.3(5) . . . . ?
C35 C36 C41 C42 1.9(5) . . . . ?
C35 C36 C41 C40 -177.8(4) . . . . ?
C35 C36 C37 C38 180.0(4) . . . . ?
C35 C27 C26 C25 6.3(4) . . . . ?
C35 C27 C26 C31 -179.1(4) . . . . ?
C35 C27 C28 O53 -0.5(8) . . . . ?
C35 C27 C28 C29 179.6(5) . . . . ?
C33 C32 C31 C26 4.0(6) . . . . ?
C33 C32 C31 C30 -174.0(4) . . . . ?
C19 C18 C32 C33 -87.0(5) . . . . ?
C19 C18 C32 C31 92.8(5) . . . . ?
C19 C18 C24 O71 -177.2(4) . . . . ?
C19 C18 C24 C23 2.4(6) . . . . ?
C19 C1 C2 C3 -178.6(4) . . . . ?
C19 C1 C2 C22 -6.3(6) . . . . ?
C19 C20 C21 C22 -3.1(7) . . . . ?
C26 C27 C35 C48 -7.7(4) . . . . ?
C26 C27 C35 C36 169.4(4) . . . . ?
C26 C27 C28 O53 170.7(3) . . . . ?
C26 C27 C28 C29 -9.2(6) . . . . ?
C26 C25 C34 C33 1.5(6) . . . . ?
C26 C31 C30 C29 -5.0(6) . . . . ?
C3 C16 C15 C10 4.1(6) . . . . ?
C3 C16 C15 C14 -175.7(4) . . . . ?
C3 C4 C9 C10 -4.6(6) . . . . ?
C3 C4 C9 C8 177.8(4) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C3 C2 C22 O63 1.2(8) . . . . ?
C3 C2 C22 C21 179.3(5) . . . . ?
C4 C3 C2 C1 -169.4(4) . . . . ?
C4 C3 C2 C22 21.4(8) . . . . ?
C4 C9 C10 C15 -1.0(6) . . . . ?
C4 C9 C10 C11 179.3(4) . . . . ?
C4 C9 C8 C7 1.3(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C18 C19 C1 C17 5.0(6) . . . . ?
C18 C19 C1 C2 175.6(4) . . . . ?
C18 C19 C20 C21 -170.7(4) . . . . ?
C18 C32 C31 C26 -175.9(4) . . . . ?
C18 C32 C31 C30 6.1(6) . . . . ?
C9 C4 C5 C6 4.4(6) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
C9 C8 C7 C6 2.8(7) . . . . ?
C25 C48 C47 C42 178.5(4) . . . . ?
C25 C48 C47 C46 -5.3(7) . . . . ?
C25 C48 C35 C36 -171.2(3) . . . . ?
C25 C48 C35 C27 6.3(4) . . . . ?
C25 C26 C31 C32 -4.3(6) . . . . ?
C25 C26 C31 C30 173.9(4) . . . . ?
C15 C16 C3 C4 -10.0(6) . . . . ?
C15 C16 C3 C2 173.5(3) . . . . ?
C15 C10 C11 C12 0.6(6) . . . . ?
C15 C14 C13 C12 2.0(7) . . . . ?
C32 C33 C34 C25 -1.5(6) . . . . ?
C32 C18 C24 O71 -3.8(6) . . . . ?
C32 C18 C24 C23 175.7(4) . . . . ?
C32 C31 C30 C29 173.0(4) . . . . ?
C10 C9 C8 C7 -176.1(4) . . . . ?
C10 C15 C14 C13 -2.2(7) . . . . ?
C46 C47 C42 C41 179.7(3) . . . . ?
C46 C47 C42 C43 1.0(6) . . . . ?
C46 C45 C44 C43 -1.5(6) . . . . ?
C46 C45 C44 C49 177.7(4) . . . . ?
C1 C17 C16 C3 -0.3(5) . . . . ?
C1 C17 C16 C15 -177.4(4) . . . . ?
C1 C17 C23 C24 -1.2(6) . . . . ?
C1 C19 C18 C32 -178.4(4) . . . . ?
C1 C19 C18 C24 -5.1(6) . . . . ?
C1 C19 C20 C21 7.1(6) . . . . ?
C1 C2 C22 O63 -167.4(4) . . . . ?
C1 C2 C22 C21 10.6(6) . . . . ?
C2 C3 C4 C9 -174.2(4) . . . . ?
C2 C3 C4 C5 8.6(7) . . . . ?
C2 C22 C21 C20 -6.5(7) . . . . ?
C40 C39 C38 C37 2.9(7) . . . . ?
C23 C17 C16 C3 177.4(5) . . . . ?
C23 C17 C16 C15 0.4(8) . . . . ?
C23 C17 C1 C19 -1.8(6) . . . . ?
C23 C17 C1 C2 -173.6(4) . . . . ?
C34 C33 C32 C18 178.5(4) . . . . ?
C34 C33 C32 C31 -1.4(6) . . . . ?
C37 C36 C41 C42 -173.2(4) . . . . ?
C37 C36 C41 C40 7.2(6) . . . . ?
C37 C36 C35 C48 165.4(4) . . . . ?
C37 C36 C35 C27 -11.5(7) . . . . ?
C20 C19 C18 C32 -0.6(6) . . . . ?
C20 C19 C18 C24 172.7(4) . . . . ?
C20 C19 C1 C17 -172.9(4) . . . . ?
C20 C19 C1 C2 -2.4(6) . . . . ?
C28 C27 C35 C48 163.9(5) . . . . ?
C28 C27 C35 C36 -19.0(8) . . . . ?
C28 C27 C26 C25 -167.7(4) . . . . ?
C28 C27 C26 C31 6.8(6) . . . . ?
C45 C44 C43 C42 2.2(6) . . . . ?
C45 C44 C49 C50 50.6(6) . . . . ?
C45 C44 C49 C51 172.1(4) . . . . ?
C45 C44 C49 C52 -69.1(6) . . . . ?
C31 C26 C25 C48 -177.3(4) . . . . ?
C31 C26 C25 C34 1.5(6) . . . . ?
C31 C30 C29 C28 2.7(7) . . . . ?
C43 C42 C41 C36 -176.7(4) . . . . ?
C43 C42 C41 C40 3.0(6) . . . . ?
C43 C44 C49 C50 -130.3(5) . . . . ?
C43 C44 C49 C51 -8.8(7) . . . . ?
C43 C44 C49 C52 110.1(5) . . . . ?
C14 C15 C10 C9 -178.8(4) . . . . ?
C14 C15 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C15 176.4(4) . . . . ?
C8 C9 C10 C11 -3.3(6) . . . . ?
C8 C7 C6 C5 -3.3(7) . . . . ?
C24 C18 C32 C33 99.8(5) . . . . ?
C24 C18 C32 C31 -80.3(5) . . . . ?
C13 C12 C11 C10 -0.9(7) . . . . ?
C13 C12 C73 C74 -169.4(5) . . . . ?
C13 C12 C73 C75 67.8(6) . . . . ?
C13 C12 C73 C76 -50.8(6) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C11 C12 C73 C74 13.2(8) . . . . ?
C11 C12 C73 C75 -109.6(5) . . . . ?
C11 C12 C73 C76 131.8(5) . . . . ?
C5 C4 C9 C10 172.7(4) . . . . ?
C5 C4 C9 C8 -4.8(6) . . . . ?
C62 O61 C33 C32 -166.3(4) . . . . ?
C62 O61 C33 C34 14.6(6) . . . . ?
C49 C44 C43 C42 -176.9(4) . . . . ?
C55 S54 O53 C28 78.0(3) . . . . ?
C73 C12 C13 C14 -177.9(5) . . . . ?
C73 C12 C11 C10 176.5(4) . . . . ?
C65 S64 O63 C22 -80.7(3) . . . . ?
C72 O71 C24 C18 170.8(4) . . . . ?
C72 O71 C24 C23 -8.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.557 -0.057 0.557 783.9 204.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.067
_oxdiff_exptl_absorpt_empirical_full_min 0.567
