# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_SFC
_database_code_depnum_ccdc_archive 'CCDC 2376775'
loop_
_audit_author_name
_audit_author_address
'Kanghui Song'
;FuZhou University
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H22'
_chemical_formula_sum            'C39 H22'
_chemical_formula_weight         490.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.705(2)
_cell_length_b                   12.2325(19)
_cell_length_c                   10.991(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.73(2)
_cell_angle_gamma                90
_cell_volume                     1242.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6570
_cell_measurement_theta_min      2.0320
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.1237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7932
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  80.00   0.50   10.00    --   -9.60  55.00   0.00  232
  2  ω    -91.00 -65.00   0.50   10.00    --   -9.60  55.00 -30.00   52
  3  ω    -42.00  66.00   0.50   10.00    --   -9.60  55.00 -30.00  216
  4  ω    -99.00 -61.00   0.50   10.00    --   -9.60  55.00   0.00   76
;
_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      0.0044990000
_diffrn_orient_matrix_UB_12      -0.0355531000
_diffrn_orient_matrix_UB_13      0.0520057000
_diffrn_orient_matrix_UB_21      -0.0192198000
_diffrn_orient_matrix_UB_22      -0.0448655000
_diffrn_orient_matrix_UB_23      -0.0427521000
_diffrn_orient_matrix_UB_31      0.0741480000
_diffrn_orient_matrix_UB_32      -0.0093287000
_diffrn_orient_matrix_UB_33      0.0068955000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.632
_reflns_Friedel_fraction_max     0.632
_reflns_number_gt                2270
_reflns_number_total             3628
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   10.0(10)
_refine_ls_extinction_coef       0.018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.982
_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)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00G(H00G), C00I(H00I), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013)
;
_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
C001 C -0.7694(7) -0.4744(5) -0.1749(6) 0.0508(17) Uani 1 1 d . . . . .
C002 C -0.2588(8) -0.3293(6) -0.4707(6) 0.0532(18) Uani 1 1 d . . . . .
C003 C -0.4273(7) -0.5893(5) -0.2195(6) 0.0454(16) Uani 1 1 d . . . . .
C004 C -0.6703(8) -0.5052(5) -0.2437(6) 0.0512(17) Uani 1 1 d . . . . .
C005 C -0.5647(7) -0.5867(5) -0.1904(5) 0.0446(16) Uani 1 1 d . . . . .
C006 C -0.2930(8) -0.6408(5) -0.1567(6) 0.0533(18) Uani 1 1 d . . . . .
H006 H -0.286468 -0.686840 -0.087746 0.064 Uiso 1 1 calc R U . . .
C007 C -0.6672(8) -0.4500(5) -0.3614(6) 0.0525(17) Uani 1 1 d . . . . .
C008 C -0.8430(8) -0.3745(6) -0.1940(7) 0.063(2) Uani 1 1 d . . . . .
H008 H -0.840464 -0.331381 -0.262953 0.075 Uiso 1 1 calc R U . . .
C009 C -0.1735(8) -0.6243(5) -0.1953(6) 0.0571(19) Uani 1 1 d . . . . .
H009 H -0.087318 -0.657599 -0.149148 0.068 Uiso 1 1 calc R U . . .
C00A C -0.7768(8) -0.5378(6) -0.0681(7) 0.0590(19) Uani 1 1 d . . . . .
C00B C -0.5956(7) -0.6645(5) -0.1012(6) 0.0466(16) Uani 1 1 d . . . . .
C00C C -0.3028(8) -0.5085(5) -0.3667(6) 0.0504(17) Uani 1 1 d . . . . .
C00D C -0.5400(7) -0.4603(5) -0.3929(6) 0.0474(16) Uani 1 1 d . . . . .
C00E C -0.4209(8) -0.5236(5) -0.3215(6) 0.0478(17) Uani 1 1 d . . . . .
C00F C -0.2257(8) -0.4220(7) -0.6434(6) 0.0566(18) Uani 1 1 d . . . . .
C00G C -0.5291(8) -0.7695(6) -0.0831(6) 0.0549(18) Uani 1 1 d . . . . .
H00G H -0.461577 -0.787334 -0.124483 0.066 Uiso 1 1 calc R U . . .
C00H C -0.1896(8) -0.3233(6) -0.5641(6) 0.0562(19) Uani 1 1 d . . . . .
C00I C -0.7755(8) -0.3889(5) -0.4519(7) 0.059(2) Uani 1 1 d . . . . .
H00I H -0.866411 -0.380157 -0.441370 0.071 Uiso 1 1 calc R U . . .
C00J C -0.3478(7) -0.4336(5) -0.4851(6) 0.0490(17) Uani 1 1 d . . . . .
C00K C -0.5062(8) -0.4108(6) -0.4955(6) 0.0528(17) Uani 1 1 d . . . . .
C00L C -0.7008(9) -0.6423(6) -0.0423(7) 0.0570(19) Uani 1 1 d . . . . .
C00M C -0.1741(8) -0.5597(5) -0.3009(7) 0.0573(19) Uani 1 1 d . . . . .
H00M H -0.091295 -0.551479 -0.325871 0.069 Uiso 1 1 calc R U . . .
C00N C -0.7335(9) -0.7215(7) 0.0361(7) 0.067(2) Uani 1 1 d . . . . .
H00N H -0.803509 -0.706261 0.075683 0.081 Uiso 1 1 calc R U . . .
C00O C -0.9178(9) -0.3378(8) -0.1160(8) 0.073(2) Uani 1 1 d . . . . .
H00O H -0.963013 -0.269964 -0.131148 0.087 Uiso 1 1 calc R U . . .
C00P C -0.5646(9) -0.8441(6) -0.0050(7) 0.071(2) Uani 1 1 d . . . . .
H00P H -0.519607 -0.912095 0.007065 0.085 Uiso 1 1 calc R U . . .
C00Q C -0.6660(10) -0.8205(7) 0.0565(7) 0.076(2) Uani 1 1 d . . . . .
H00Q H -0.687696 -0.871391 0.110808 0.092 Uiso 1 1 calc R U . . .
C00R C -0.2434(9) -0.2457(6) -0.3837(7) 0.068(2) Uani 1 1 d . . . . .
H00R H -0.291883 -0.248090 -0.322647 0.082 Uiso 1 1 calc R U . . .
C00S C -0.8558(9) -0.4970(7) 0.0098(8) 0.074(2) Uani 1 1 d . . . . .
H00S H -0.859107 -0.537492 0.080514 0.089 Uiso 1 1 calc R U . . .
C00T C -0.9274(10) -0.4006(8) -0.0145(8) 0.078(2) Uani 1 1 d . . . . .
H00T H -0.982320 -0.376852 0.036567 0.093 Uiso 1 1 calc R U . . .
C00U C -0.3205(8) -0.4852(6) -0.6009(6) 0.0573(18) Uani 1 1 d . . . . .
C00V C -0.1028(8) -0.2326(6) -0.5680(8) 0.069(2) Uani 1 1 d . . . . .
H00V H -0.055765 -0.227709 -0.630007 0.083 Uiso 1 1 calc R U . . .
C00W C -0.6118(8) -0.3472(6) -0.5768(7) 0.064(2) Uani 1 1 d . . . . .
H00W H -0.594641 -0.308710 -0.643700 0.077 Uiso 1 1 calc R U . . .
C00X C -0.7458(8) -0.3429(7) -0.5543(7) 0.067(2) Uani 1 1 d . . . . .
H00X H -0.820436 -0.306031 -0.613524 0.080 Uiso 1 1 calc R U . . .
C00Y C -0.1819(10) -0.4550(8) -0.7471(8) 0.084(3) Uani 1 1 d . . . . .
H00Y H -0.119129 -0.412542 -0.776497 0.101 Uiso 1 1 calc R U . . .
C00Z C -0.1548(11) -0.1579(7) -0.3882(9) 0.081(2) Uani 1 1 d . . . . .
H00Z H -0.140514 -0.102375 -0.327838 0.098 Uiso 1 1 calc R U . . .
C010 C -0.3350(13) -0.6147(8) -0.7673(9) 0.096(3) Uani 1 1 d . . . . .
H010 H -0.373684 -0.677571 -0.812327 0.115 Uiso 1 1 calc R U . . .
C011 C -0.3764(10) -0.5812(7) -0.6612(8) 0.078(2) Uani 1 1 d . . . . .
H011 H -0.440248 -0.622996 -0.632390 0.093 Uiso 1 1 calc R U . . .
C012 C -0.2338(13) -0.5509(10) -0.8036(8) 0.098(3) Uani 1 1 d . . . . .
H012 H -0.200857 -0.575940 -0.869656 0.117 Uiso 1 1 calc R U . . .
C013 C -0.0883(10) -0.1527(7) -0.4811(10) 0.083(3) Uani 1 1 d . . . . .
H013 H -0.031493 -0.092266 -0.484356 0.099 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
C001 C004 1.443(9) . ?
C001 C008 1.399(10) . ?
C001 C00A 1.427(9) . ?
C002 C00H 1.390(9) . ?
C002 C00J 1.521(10) . ?
C002 C00R 1.376(10) . ?
C003 C005 1.464(9) . ?
C003 C006 1.423(9) . ?
C003 C00E 1.396(8) . ?
C004 C005 1.421(9) . ?
C004 C007 1.468(9) . ?
C005 C00B 1.461(8) . ?
C006 H006 0.9300 . ?
C006 C009 1.366(9) . ?
C007 C00D 1.386(9) . ?
C007 C00I 1.420(10) . ?
C008 H008 0.9300 . ?
C008 C00O 1.357(10) . ?
C009 H009 0.9300 . ?
C009 C00M 1.403(9) . ?
C00A C00L 1.460(10) . ?
C00A C00S 1.404(10) . ?
C00B C00G 1.425(9) . ?
C00B C00L 1.392(9) . ?
C00C C00E 1.392(9) . ?
C00C C00J 1.542(9) . ?
C00C C00M 1.388(10) . ?
C00D C00E 1.414(10) . ?
C00D C00K 1.404(9) . ?
C00F C00H 1.467(11) . ?
C00F C00U 1.386(10) . ?
C00F C00Y 1.393(9) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.367(10) . ?
C00H C00V 1.402(10) . ?
C00I H00I 0.9300 . ?
C00I C00X 1.365(9) . ?
C00J C00K 1.532(9) . ?
C00J C00U 1.515(9) . ?
C00K C00W 1.377(10) . ?
C00L C00N 1.396(10) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.363(11) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.381(11) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.383(11) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00Z 1.387(11) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.353(11) . ?
C00T H00T 0.9300 . ?
C00U C011 1.376(11) . ?
C00V H00V 0.9300 . ?
C00V C013 1.343(11) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.397(9) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.351(14) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.365(11) . ?
C010 H010 0.9300 . ?
C010 C011 1.405(13) . ?
C010 C012 1.404(14) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?

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
C008 C001 C004 122.7(6) . . ?
C008 C001 C00A 116.5(6) . . ?
C00A C001 C004 119.9(6) . . ?
C00H C002 C00J 110.7(6) . . ?
C00R C002 C00H 120.0(7) . . ?
C00R C002 C00J 129.3(6) . . ?
C006 C003 C005 131.6(6) . . ?
C00E C003 C005 115.4(6) . . ?
C00E C003 C006 112.8(6) . . ?
C001 C004 C007 122.5(6) . . ?
C005 C004 C001 118.6(5) . . ?
C005 C004 C007 118.7(6) . . ?
C004 C005 C003 121.0(5) . . ?
C004 C005 C00B 117.6(5) . . ?
C00B C005 C003 121.3(6) . . ?
C003 C006 H006 119.3 . . ?
C009 C006 C003 121.5(6) . . ?
C009 C006 H006 119.3 . . ?
C00D C007 C004 115.9(6) . . ?
C00D C007 C00I 113.5(5) . . ?
C00I C007 C004 130.5(6) . . ?
C001 C008 H008 118.6 . . ?
C00O C008 C001 122.8(7) . . ?
C00O C008 H008 118.6 . . ?
C006 C009 H009 118.3 . . ?
C006 C009 C00M 123.4(7) . . ?
C00M C009 H009 118.3 . . ?
C001 C00A C00L 119.1(6) . . ?
C00S C00A C001 118.8(7) . . ?
C00S C00A C00L 122.1(7) . . ?
C00G C00B C005 120.3(6) . . ?
C00L C00B C005 121.0(6) . . ?
C00L C00B C00G 118.4(6) . . ?
C00E C00C C00J 109.1(6) . . ?
C00M C00C C00E 117.5(6) . . ?
C00M C00C C00J 133.3(6) . . ?
C007 C00D C00E 123.5(6) . . ?
C007 C00D C00K 127.2(6) . . ?
C00K C00D C00E 109.3(6) . . ?
C003 C00E C00D 122.1(6) . . ?
C00C C00E C003 127.3(6) . . ?
C00C C00E C00D 110.6(6) . . ?
C00U C00F C00H 108.8(6) . . ?
C00U C00F C00Y 120.9(8) . . ?
C00Y C00F C00H 130.3(8) . . ?
C00B C00G H00G 120.0 . . ?
C00P C00G C00B 120.0(7) . . ?
C00P C00G H00G 120.0 . . ?
C002 C00H C00F 108.3(7) . . ?
C002 C00H C00V 119.6(7) . . ?
C00V C00H C00F 132.1(7) . . ?
C007 C00I H00I 120.1 . . ?
C00X C00I C007 119.8(7) . . ?
C00X C00I H00I 120.1 . . ?
C002 C00J C00C 113.9(5) . . ?
C002 C00J C00K 112.3(6) . . ?
C00K C00J C00C 101.0(5) . . ?
C00U C00J C002 101.4(5) . . ?
C00U C00J C00C 112.6(5) . . ?
C00U C00J C00K 116.2(6) . . ?
C00D C00K C00J 109.6(6) . . ?
C00W C00K C00D 117.1(6) . . ?
C00W C00K C00J 133.1(6) . . ?
C00B C00L C00A 118.6(6) . . ?
C00B C00L C00N 119.3(7) . . ?
C00N C00L C00A 122.0(7) . . ?
C009 C00M H00M 121.3 . . ?
C00C C00M C009 117.4(6) . . ?
C00C C00M H00M 121.3 . . ?
C00L C00N H00N 119.0 . . ?
C00Q C00N C00L 122.0(8) . . ?
C00Q C00N H00N 119.0 . . ?
C008 C00O H00O 119.8 . . ?
C008 C00O C00T 120.5(8) . . ?
C00T C00O H00O 119.8 . . ?
C00G C00P H00P 119.3 . . ?
C00G C00P C00Q 121.4(8) . . ?
C00Q C00P H00P 119.3 . . ?
C00N C00Q C00P 118.9(7) . . ?
C00N C00Q H00Q 120.5 . . ?
C00P C00Q H00Q 120.5 . . ?
C002 C00R H00R 120.4 . . ?
C002 C00R C00Z 119.2(7) . . ?
C00Z C00R H00R 120.4 . . ?
C00A C00S H00S 118.9 . . ?
C00T C00S C00A 122.2(7) . . ?
C00T C00S H00S 118.9 . . ?
C00O C00T H00T 120.4 . . ?
C00S C00T C00O 119.1(7) . . ?
C00S C00T H00T 120.4 . . ?
C00F C00U C00J 110.7(6) . . ?
C011 C00U C00F 121.2(7) . . ?
C011 C00U C00J 128.0(7) . . ?
C00H C00V H00V 120.4 . . ?
C013 C00V C00H 119.2(7) . . ?
C013 C00V H00V 120.4 . . ?
C00K C00W H00W 121.5 . . ?
C00K C00W C00X 117.1(6) . . ?
C00X C00W H00W 121.5 . . ?
C00I C00X C00W 124.9(7) . . ?
C00I C00X H00X 117.5 . . ?
C00W C00X H00X 117.5 . . ?
C00F C00Y H00Y 121.2 . . ?
C012 C00Y C00F 117.6(9) . . ?
C012 C00Y H00Y 121.2 . . ?
C00R C00Z H00Z 119.9 . . ?
C013 C00Z C00R 120.1(8) . . ?
C013 C00Z H00Z 119.9 . . ?
C011 C010 H010 120.8 . . ?
C012 C010 H010 120.8 . . ?
C012 C010 C011 118.4(8) . . ?
C00U C011 C010 118.5(9) . . ?
C00U C011 H011 120.7 . . ?
C010 C011 H011 120.7 . . ?
C00Y C012 C010 123.2(8) . . ?
C00Y C012 H012 118.4 . . ?
C010 C012 H012 118.4 . . ?
C00V C013 C00Z 121.9(8) . . ?
C00V C013 H013 119.1 . . ?
C00Z C013 H013 119.1 . . ?

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
C001 C004 C005 C003 -153.1(6) . . . . ?
C001 C004 C005 C00B 24.3(8) . . . . ?
C001 C004 C007 C00D 158.7(6) . . . . ?
C001 C004 C007 C00I -23.1(11) . . . . ?
C001 C008 C00O C00T -1.7(12) . . . . ?
C001 C00A C00L C00B 15.8(9) . . . . ?
C001 C00A C00L C00N -162.2(7) . . . . ?
C001 C00A C00S C00T 1.3(12) . . . . ?
C002 C00H C00V C013 -0.1(11) . . . . ?
C002 C00J C00K C00D -118.4(6) . . . . ?
C002 C00J C00K C00W 55.8(10) . . . . ?
C002 C00J C00U C00F 2.0(7) . . . . ?
C002 C00J C00U C011 -178.4(7) . . . . ?
C002 C00R C00Z C013 2.6(13) . . . . ?
C003 C005 C00B C00G -27.3(9) . . . . ?
C003 C005 C00B C00L 159.2(6) . . . . ?
C003 C006 C009 C00M -2.4(10) . . . . ?
C004 C001 C008 C00O -169.2(7) . . . . ?
C004 C001 C00A C00L -9.5(10) . . . . ?
C004 C001 C00A C00S 169.7(7) . . . . ?
C004 C005 C00B C00G 155.3(6) . . . . ?
C004 C005 C00B C00L -18.1(9) . . . . ?
C004 C007 C00D C00E 2.9(9) . . . . ?
C004 C007 C00D C00K -176.1(6) . . . . ?
C004 C007 C00I C00X 178.8(7) . . . . ?
C005 C003 C006 C009 -174.2(6) . . . . ?
C005 C003 C00E C00C 177.9(6) . . . . ?
C005 C003 C00E C00D -0.9(8) . . . . ?
C005 C004 C007 C00D -16.6(9) . . . . ?
C005 C004 C007 C00I 161.6(7) . . . . ?
C005 C00B C00G C00P -176.4(6) . . . . ?
C005 C00B C00L C00A -2.0(9) . . . . ?
C005 C00B C00L C00N 176.1(6) . . . . ?
C006 C003 C005 C004 161.4(6) . . . . ?
C006 C003 C005 C00B -15.9(10) . . . . ?
C006 C003 C00E C00C 2.3(9) . . . . ?
C006 C003 C00E C00D -176.6(6) . . . . ?
C006 C009 C00M C00C 1.5(9) . . . . ?
C007 C004 C005 C003 22.4(9) . . . . ?
C007 C004 C005 C00B -160.3(6) . . . . ?
C007 C00D C00E C003 6.0(10) . . . . ?
C007 C00D C00E C00C -173.0(6) . . . . ?
C007 C00D C00K C00J 173.3(6) . . . . ?
C007 C00D C00K C00W -2.0(10) . . . . ?
C007 C00I C00X C00W -2.6(12) . . . . ?
C008 C001 C004 C005 158.4(6) . . . . ?
C008 C001 C004 C007 -16.9(10) . . . . ?
C008 C001 C00A C00L -179.3(6) . . . . ?
C008 C001 C00A C00S 0.0(10) . . . . ?
C008 C00O C00T C00S 2.9(13) . . . . ?
C00A C001 C004 C005 -10.8(9) . . . . ?
C00A C001 C004 C007 174.0(6) . . . . ?
C00A C001 C008 C00O 0.2(11) . . . . ?
C00A C00L C00N C00Q 177.6(7) . . . . ?
C00A C00S C00T C00O -2.8(13) . . . . ?
C00B C00G C00P C00Q 0.8(11) . . . . ?
C00B C00L C00N C00Q -0.3(12) . . . . ?
C00C C00J C00K C00D 3.3(7) . . . . ?
C00C C00J C00K C00W 177.6(8) . . . . ?
C00C C00J C00U C00F -120.1(6) . . . . ?
C00C C00J C00U C011 59.5(9) . . . . ?
C00D C007 C00I C00X -2.9(9) . . . . ?
C00D C00K C00W C00X -3.7(10) . . . . ?
C00E C003 C005 C004 -13.3(8) . . . . ?
C00E C003 C005 C00B 169.5(5) . . . . ?
C00E C003 C006 C009 0.5(9) . . . . ?
C00E C00C C00J C002 120.9(6) . . . . ?
C00E C00C C00J C00K 0.3(7) . . . . ?
C00E C00C C00J C00U -124.3(6) . . . . ?
C00E C00C C00M C009 1.1(9) . . . . ?
C00E C00D C00K C00J -5.8(7) . . . . ?
C00E C00D C00K C00W 178.9(7) . . . . ?
C00F C00H C00V C013 -179.7(7) . . . . ?
C00F C00U C011 C010 0.3(11) . . . . ?
C00F C00Y C012 C010 3.7(14) . . . . ?
C00G C00B C00L C00A -175.5(6) . . . . ?
C00G C00B C00L C00N 2.5(10) . . . . ?
C00G C00P C00Q C00N 1.4(12) . . . . ?
C00H C002 C00J C00C 120.6(6) . . . . ?
C00H C002 C00J C00K -125.3(6) . . . . ?
C00H C002 C00J C00U -0.6(7) . . . . ?
C00H C002 C00R C00Z -2.0(12) . . . . ?
C00H C00F C00U C00J -2.6(8) . . . . ?
C00H C00F C00U C011 177.7(6) . . . . ?
C00H C00F C00Y C012 -179.5(8) . . . . ?
C00H C00V C013 C00Z 0.6(13) . . . . ?
C00I C007 C00D C00E -175.6(6) . . . . ?
C00I C007 C00D C00K 5.3(10) . . . . ?
C00J C002 C00H C00F -0.9(8) . . . . ?
C00J C002 C00H C00V 179.5(6) . . . . ?
C00J C002 C00R C00Z 179.6(7) . . . . ?
C00J C00C C00E C003 177.2(6) . . . . ?
C00J C00C C00E C00D -3.9(7) . . . . ?
C00J C00C C00M C009 -179.4(6) . . . . ?
C00J C00K C00W C00X -177.7(7) . . . . ?
C00J C00U C011 C010 -179.3(7) . . . . ?
C00K C00D C00E C003 -174.8(6) . . . . ?
C00K C00D C00E C00C 6.1(7) . . . . ?
C00K C00J C00U C00F 124.1(6) . . . . ?
C00K C00J C00U C011 -56.3(10) . . . . ?
C00K C00W C00X C00I 6.1(12) . . . . ?
C00L C00A C00S C00T -179.4(8) . . . . ?
C00L C00B C00G C00P -2.8(10) . . . . ?
C00L C00N C00Q C00P -1.6(12) . . . . ?
C00M C00C C00E C003 -3.2(10) . . . . ?
C00M C00C C00E C00D 175.8(6) . . . . ?
C00M C00C C00J C002 -58.6(9) . . . . ?
C00M C00C C00J C00K -179.3(7) . . . . ?
C00M C00C C00J C00U 56.1(10) . . . . ?
C00R C002 C00H C00F -179.5(7) . . . . ?
C00R C002 C00H C00V 0.8(11) . . . . ?
C00R C002 C00J C00C -60.9(10) . . . . ?
C00R C002 C00J C00K 53.1(10) . . . . ?
C00R C002 C00J C00U 177.8(7) . . . . ?
C00R C00Z C013 C00V -1.9(14) . . . . ?
C00S C00A C00L C00B -163.4(7) . . . . ?
C00S C00A C00L C00N 18.6(11) . . . . ?
C00U C00F C00H C002 2.2(8) . . . . ?
C00U C00F C00H C00V -178.2(7) . . . . ?
C00U C00F C00Y C012 -0.7(11) . . . . ?
C00U C00J C00K C00D 125.5(6) . . . . ?
C00U C00J C00K C00W -60.3(11) . . . . ?
C00Y C00F C00H C002 -178.9(7) . . . . ?
C00Y C00F C00H C00V 0.7(13) . . . . ?
C00Y C00F C00U C00J 178.3(6) . . . . ?
C00Y C00F C00U C011 -1.3(11) . . . . ?
C011 C010 C012 C00Y -4.8(14) . . . . ?
C012 C010 C011 C00U 2.6(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 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.815

# start Validation Reply Form
_vrf_PLAT340_SFC                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01098 Ang.  
RESPONSE: The presence of a large amount of disorder in the final structure
consistently reduced the diffraction, resolution, and data quality of this 
crystal. The final structure was satisfactory for confirming the desired chemical 
information.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_O-SFC
_database_code_depnum_ccdc_archive 'CCDC 2376799'
loop_
_audit_author_name
_audit_author_address
'Kanghui Song'
;FZU
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H22 O'
_chemical_formula_sum            'C39 H22 O'
_chemical_formula_weight         506.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6353(8)
_cell_length_b                   12.3817(8)
_cell_length_c                   10.9952(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.922(8)
_cell_angle_gamma                90
_cell_volume                     1261.42(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8180
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.383
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  72.00   0.50    8.05    --   -9.60  29.00 120.00   50
  2  ω    -24.00  80.00   0.50    8.05    --   -9.60  43.00   0.00  208
  3  ω    -99.00  12.00   0.50    8.05    --   -9.60  55.00 -30.00  222
  4  ω     32.00  79.00   0.50    8.05    --   -9.60  55.00 -30.00   94
  5  ω    -91.00 -65.00   0.50    8.05    --   -9.60  29.00 120.00   52
;
_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      0.0274640000
_diffrn_orient_matrix_UB_12      0.0076168000
_diffrn_orient_matrix_UB_13      0.0662230000
_diffrn_orient_matrix_UB_21      0.0108785000
_diffrn_orient_matrix_UB_22      0.0555733000
_diffrn_orient_matrix_UB_23      -0.0100069000
_diffrn_orient_matrix_UB_31      -0.0706426000
_diffrn_orient_matrix_UB_32      0.0115542000
_diffrn_orient_matrix_UB_33      0.0041801000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    0.789
_reflns_Friedel_fraction_max     0.578
_reflns_number_gt                3528
_reflns_number_total             4976
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1187 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.4(10)
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.000
_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)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_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
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C009(H009), C00A(H00A), C00D(H00D), C00E(H00E),
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014)
;
_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
O001 O 0.8470(3) 0.3768(3) 0.3556(3) 0.1075(11) Uani 1 1 d . . . . .
C002 C 0.5773(3) 0.5944(2) 0.7743(2) 0.0393(6) Uani 1 1 d . . . . .
C003 C 0.4062(3) 0.6745(2) 0.8914(3) 0.0433(6) Uani 1 1 d . . . . .
C004 C 0.1380(3) 0.5152(3) 1.0077(3) 0.0668(9) Uani 1 1 d . . . . .
H004 H 0.130302 0.558319 1.074817 0.080 Uiso 1 1 calc R U . . .
C005 C 0.4396(3) 0.5937(2) 0.8075(3) 0.0398(6) Uani 1 1 d . . . . .
C006 C 0.2203(3) 0.5525(2) 0.9290(3) 0.0494(7) Uani 1 1 d . . . . .
C007 C 0.2298(3) 0.3974(2) 0.5545(3) 0.0534(8) Uani 1 1 d . . . . .
H007 H 0.138538 0.391483 0.567128 0.064 Uiso 1 1 calc R U . . .
C008 C 0.2956(3) 0.6557(2) 0.9503(3) 0.0488(7) Uani 1 1 d . . . . .
C009 C 0.7102(3) 0.6451(2) 0.8344(3) 0.0440(7) Uani 1 1 d . . . . .
H009 H 0.716520 0.690294 0.903200 0.053 Uiso 1 1 calc R U . . .
C00A C 0.8307(3) 0.6278(2) 0.7915(3) 0.0498(7) Uani 1 1 d . . . . .
H00A H 0.916467 0.661834 0.833552 0.060 Uiso 1 1 calc R U . . .
C00B C 0.4985(3) 0.4129(2) 0.5060(3) 0.0466(7) Uani 1 1 d . . . . .
C00C C 0.2328(3) 0.4866(2) 0.8284(3) 0.0457(7) Uani 1 1 d . . . . .
C00D C 0.2581(3) 0.3485(3) 0.4511(3) 0.0630(9) Uani 1 1 d . . . . .
H00D H 0.183984 0.310722 0.395157 0.076 Uiso 1 1 calc R U . . .
C00E C 0.3925(3) 0.3529(3) 0.4264(3) 0.0597(8) Uani 1 1 d . . . . .
H00E H 0.409445 0.316363 0.357995 0.072 Uiso 1 1 calc R U . . .
C00F C 0.4662(3) 0.4652(2) 0.6071(3) 0.0416(6) Uani 1 1 d . . . . .
C00G C 0.8297(3) 0.5618(2) 0.6880(3) 0.0485(7) Uani 1 1 d . . . . .
H00G H 0.912215 0.552568 0.660779 0.058 Uiso 1 1 calc R U . . .
C00H C 0.5841(3) 0.5270(2) 0.6754(3) 0.0399(6) Uani 1 1 d . . . . .
C00I C 0.3384(3) 0.4563(2) 0.6413(3) 0.0428(6) Uani 1 1 d . . . . .
C00J C 0.4727(3) 0.7771(2) 0.9077(3) 0.0515(7) Uani 1 1 d . . . . .
H00J H 0.543723 0.792244 0.867505 0.062 Uiso 1 1 calc R U . . .
C00K C 0.0691(4) 0.4186(3) 0.9894(4) 0.0747(11) Uani 1 1 d . . . . .
H00K H 0.014102 0.396523 1.042422 0.090 Uiso 1 1 calc R U . . .
C00L C 0.2596(3) 0.7371(3) 1.0248(3) 0.0618(9) Uani 1 1 d . . . . .
H00L H 0.186593 0.724521 1.063530 0.074 Uiso 1 1 calc R U . . .
C00M C 0.0815(3) 0.3535(3) 0.8915(4) 0.0698(10) Uani 1 1 d . . . . .
H00M H 0.035001 0.286986 0.878407 0.084 Uiso 1 1 calc R U . . .
C00N C 0.1623(3) 0.3864(3) 0.8129(3) 0.0570(8) Uani 1 1 d . . . . .
H00N H 0.170393 0.341107 0.747766 0.068 Uiso 1 1 calc R U . . .
C00O C 0.3353(3) 0.5148(2) 0.7568(3) 0.0420(6) Uani 1 1 d . . . . .
C00P C 0.7626(4) 0.4675(3) 0.3270(3) 0.0688(10) Uani 1 1 d . . . . .
C00Q C 0.6705(3) 0.4980(3) 0.3938(3) 0.0546(8) Uani 1 1 d . . . . .
C00R C 0.7029(3) 0.5111(2) 0.6282(3) 0.0424(6) Uani 1 1 d . . . . .
C00S C 0.8324(3) 0.3097(3) 0.4511(4) 0.0701(10) Uani 1 1 d . . . . .
C00T C 0.6988(6) 0.6182(5) 0.1894(4) 0.1033(17) Uani 1 1 d . . . . .
H00T H 0.708709 0.658683 0.121035 0.124 Uiso 1 1 calc R U . . .
C00U C 0.7444(3) 0.3332(2) 0.5270(3) 0.0540(8) Uani 1 1 d . . . . .
C00V C 0.4351(3) 0.8548(2) 0.9815(3) 0.0616(9) Uani 1 1 d . . . . .
H00V H 0.480843 0.921599 0.991054 0.074 Uiso 1 1 calc R U . . .
C00W C 0.6578(3) 0.4366(2) 0.5103(3) 0.0463(7) Uani 1 1 d . . . . .
C00X C 0.7768(6) 0.5277(4) 0.2227(4) 0.0971(15) Uani 1 1 d . . . . .
H00X H 0.839823 0.505104 0.177072 0.117 Uiso 1 1 calc R U . . .
C00Y C 0.3289(4) 0.8342(3) 1.0422(3) 0.0697(10) Uani 1 1 d . . . . .
H00Y H 0.305333 0.886193 1.094158 0.084 Uiso 1 1 calc R U . . .
C00Z C 0.8157(6) 0.1638(4) 0.6324(5) 0.1085(16) Uani 1 1 d . . . . .
H00Z H 0.808436 0.113542 0.693216 0.130 Uiso 1 1 calc R U . . .
C010 C 0.9045(5) 0.1447(4) 0.5559(6) 0.1086(19) Uani 1 1 d . . . . .
H010 H 0.960652 0.082452 0.566995 0.130 Uiso 1 1 calc R U . . .
C011 C 0.5920(5) 0.5918(3) 0.3558(4) 0.0884(12) Uani 1 1 d . . . . .
H011 H 0.528275 0.615538 0.400123 0.106 Uiso 1 1 calc R U . . .
C012 C 0.7378(5) 0.2583(3) 0.6176(4) 0.0857(12) Uani 1 1 d . . . . .
H012 H 0.679009 0.271869 0.670284 0.103 Uiso 1 1 calc R U . . .
C013 C 0.6067(6) 0.6505(4) 0.2538(5) 0.1115(17) Uani 1 1 d . . . . .
H013 H 0.552361 0.712834 0.229518 0.134 Uiso 1 1 calc R U . . .
C014 C 0.9102(4) 0.2165(4) 0.4641(6) 0.1046(17) Uani 1 1 d . . . . .
H014 H 0.967259 0.202061 0.410088 0.126 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
O001 C00P 1.372(5) . ?
O001 C00S 1.375(5) . ?
C002 C005 1.470(4) . ?
C002 C009 1.416(4) . ?
C002 C00H 1.386(4) . ?
C003 C005 1.456(4) . ?
C003 C008 1.409(4) . ?
C003 C00J 1.412(4) . ?
C004 H004 0.9300 . ?
C004 C006 1.403(4) . ?
C004 C00K 1.356(5) . ?
C005 C00O 1.403(3) . ?
C006 C008 1.456(4) . ?
C006 C00C 1.405(4) . ?
C007 H007 0.9300 . ?
C007 C00D 1.380(4) . ?
C007 C00I 1.410(4) . ?
C008 C00L 1.401(4) . ?
C009 H009 0.9300 . ?
C009 C00A 1.384(4) . ?
C00A H00A 0.9300 . ?
C00A C00G 1.400(4) . ?
C00B C00E 1.367(4) . ?
C00B C00F 1.394(4) . ?
C00B C00W 1.551(4) . ?
C00C C00N 1.402(4) . ?
C00C C00O 1.464(4) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.395(4) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.404(4) . ?
C00F C00I 1.387(3) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.371(4) . ?
C00H C00R 1.395(4) . ?
C00I C00O 1.469(4) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.369(4) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.376(5) . ?
C00L H00L 0.9300 . ?
C00L C00Y 1.362(5) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.373(4) . ?
C00N H00N 0.9300 . ?
C00P C00Q 1.352(4) . ?
C00P C00X 1.406(6) . ?
C00Q C00W 1.523(4) . ?
C00Q C011 1.387(5) . ?
C00R C00W 1.552(4) . ?
C00S C00U 1.374(4) . ?
C00S C014 1.363(6) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.342(7) . ?
C00T C013 1.340(7) . ?
C00U C00W 1.511(4) . ?
C00U C012 1.376(5) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.390(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.375(7) . ?
C00Z C012 1.376(6) . ?
C010 H010 0.9300 . ?
C010 C014 1.358(7) . ?
C011 H011 0.9300 . ?
C011 C013 1.375(6) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?

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
C00P O001 C00S 119.4(3) . . ?
C009 C002 C005 130.4(2) . . ?
C00H C002 C005 115.6(2) . . ?
C00H C002 C009 113.7(2) . . ?
C008 C003 C005 120.3(2) . . ?
C008 C003 C00J 117.7(2) . . ?
C00J C003 C005 121.8(2) . . ?
C006 C004 H004 118.8 . . ?
C00K C004 H004 118.8 . . ?
C00K C004 C006 122.4(3) . . ?
C003 C005 C002 121.7(2) . . ?
C00O C005 C002 120.1(2) . . ?
C00O C005 C003 118.1(2) . . ?
C004 C006 C008 122.1(3) . . ?
C004 C006 C00C 118.6(3) . . ?
C00C C006 C008 119.3(2) . . ?
C00D C007 H007 119.8 . . ?
C00D C007 C00I 120.5(3) . . ?
C00I C007 H007 119.8 . . ?
C003 C008 C006 118.5(2) . . ?
C00L C008 C003 119.3(3) . . ?
C00L C008 C006 122.2(3) . . ?
C002 C009 H009 119.7 . . ?
C00A C009 C002 120.5(3) . . ?
C00A C009 H009 119.7 . . ?
C009 C00A H00A 118.4 . . ?
C009 C00A C00G 123.2(3) . . ?
C00G C00A H00A 118.4 . . ?
C00E C00B C00F 118.2(3) . . ?
C00E C00B C00W 132.9(3) . . ?
C00F C00B C00W 108.9(2) . . ?
C006 C00C C00O 120.1(2) . . ?
C00N C00C C006 117.8(3) . . ?
C00N C00C C00O 121.4(3) . . ?
C007 C00D H00D 118.5 . . ?
C007 C00D C00E 123.1(3) . . ?
C00E C00D H00D 118.5 . . ?
C00B C00E C00D 117.8(3) . . ?
C00B C00E H00E 121.1 . . ?
C00D C00E H00E 121.1 . . ?
C00B C00F C00H 110.8(2) . . ?
C00I C00F C00B 126.0(2) . . ?
C00I C00F C00H 123.2(2) . . ?
C00A C00G H00G 121.2 . . ?
C00R C00G C00A 117.6(2) . . ?
C00R C00G H00G 121.2 . . ?
C002 C00H C00F 122.8(2) . . ?
C002 C00H C00R 126.7(2) . . ?
C00R C00H C00F 110.5(2) . . ?
C007 C00I C00O 130.7(2) . . ?
C00F C00I C007 114.0(2) . . ?
C00F C00I C00O 115.2(2) . . ?
C003 C00J H00J 119.3 . . ?
C00V C00J C003 121.5(3) . . ?
C00V C00J H00J 119.3 . . ?
C004 C00K H00K 120.4 . . ?
C004 C00K C00M 119.2(3) . . ?
C00M C00K H00K 120.4 . . ?
C008 C00L H00L 119.1 . . ?
C00Y C00L C008 121.7(3) . . ?
C00Y C00L H00L 119.1 . . ?
C00K C00M H00M 119.9 . . ?
C00N C00M C00K 120.3(3) . . ?
C00N C00M H00M 119.9 . . ?
C00C C00N H00N 119.2 . . ?
C00M C00N C00C 121.7(3) . . ?
C00M C00N H00N 119.2 . . ?
C005 C00O C00C 117.9(2) . . ?
C005 C00O C00I 120.3(2) . . ?
C00C C00O C00I 121.6(2) . . ?
O001 C00P C00X 115.9(4) . . ?
C00Q C00P O001 122.7(3) . . ?
C00Q C00P C00X 121.4(4) . . ?
C00P C00Q C00W 122.3(3) . . ?
C00P C00Q C011 117.1(3) . . ?
C011 C00Q C00W 120.6(3) . . ?
C00G C00R C00H 118.1(2) . . ?
C00G C00R C00W 132.9(2) . . ?
C00H C00R C00W 109.0(2) . . ?
C00U C00S O001 123.0(3) . . ?
C014 C00S O001 115.0(4) . . ?
C014 C00S C00U 122.0(4) . . ?
C00X C00T H00T 119.7 . . ?
C013 C00T H00T 119.7 . . ?
C013 C00T C00X 120.5(4) . . ?
C00S C00U C00W 121.2(3) . . ?
C00S C00U C012 117.1(3) . . ?
C012 C00U C00W 121.7(3) . . ?
C00J C00V H00V 119.8 . . ?
C00J C00V C00Y 120.3(3) . . ?
C00Y C00V H00V 119.8 . . ?
C00B C00W C00R 100.7(2) . . ?
C00Q C00W C00B 112.1(2) . . ?
C00Q C00W C00R 109.7(2) . . ?
C00U C00W C00B 110.6(2) . . ?
C00U C00W C00Q 110.9(2) . . ?
C00U C00W C00R 112.5(2) . . ?
C00P C00X H00X 120.3 . . ?
C00T C00X C00P 119.5(4) . . ?
C00T C00X H00X 120.3 . . ?
C00L C00Y C00V 119.5(3) . . ?
C00L C00Y H00Y 120.3 . . ?
C00V C00Y H00Y 120.3 . . ?
C010 C00Z H00Z 120.5 . . ?
C010 C00Z C012 119.0(5) . . ?
C012 C00Z H00Z 120.5 . . ?
C00Z C010 H010 120.0 . . ?
C014 C010 C00Z 120.1(4) . . ?
C014 C010 H010 120.0 . . ?
C00Q C011 H011 119.4 . . ?
C013 C011 C00Q 121.2(4) . . ?
C013 C011 H011 119.4 . . ?
C00U C012 C00Z 121.8(4) . . ?
C00U C012 H012 119.1 . . ?
C00Z C012 H012 119.1 . . ?
C00T C013 C011 120.3(5) . . ?
C00T C013 H013 119.8 . . ?
C011 C013 H013 119.8 . . ?
C00S C014 H014 120.0 . . ?
C010 C014 C00S 119.9(4) . . ?
C010 C014 H014 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00P C00Q C00W 2.8(5) . . . . ?
O001 C00P C00Q C011 179.5(3) . . . . ?
O001 C00P C00X C00T -179.4(4) . . . . ?
O001 C00S C00U C00W -0.5(5) . . . . ?
O001 C00S C00U C012 178.9(4) . . . . ?
O001 C00S C014 C010 179.6(4) . . . . ?
C002 C005 C00O C00C 154.3(2) . . . . ?
C002 C005 C00O C00I -20.5(4) . . . . ?
C002 C009 C00A C00G 0.6(4) . . . . ?
C002 C00H C00R C00G 3.7(4) . . . . ?
C002 C00H C00R C00W -175.2(2) . . . . ?
C003 C005 C00O C00C -26.6(3) . . . . ?
C003 C005 C00O C00I 158.6(2) . . . . ?
C003 C008 C00L C00Y -0.1(5) . . . . ?
C003 C00J C00V C00Y -0.3(5) . . . . ?
C004 C006 C008 C003 162.7(3) . . . . ?
C004 C006 C008 C00L -18.6(4) . . . . ?
C004 C006 C00C C00N -0.4(4) . . . . ?
C004 C006 C00C C00O -170.5(3) . . . . ?
C004 C00K C00M C00N -0.3(6) . . . . ?
C005 C002 C009 C00A 175.0(3) . . . . ?
C005 C002 C00H C00F 2.6(4) . . . . ?
C005 C002 C00H C00R -178.2(2) . . . . ?
C005 C003 C008 C006 2.4(4) . . . . ?
C005 C003 C008 C00L -176.4(2) . . . . ?
C005 C003 C00J C00V 176.4(3) . . . . ?
C006 C004 C00K C00M 0.9(6) . . . . ?
C006 C008 C00L C00Y -178.7(3) . . . . ?
C006 C00C C00N C00M 1.0(4) . . . . ?
C006 C00C C00O C005 13.3(4) . . . . ?
C006 C00C C00O C00I -172.0(2) . . . . ?
C007 C00D C00E C00B -3.0(5) . . . . ?
C007 C00I C00O C005 -160.6(3) . . . . ?
C007 C00I C00O C00C 24.8(5) . . . . ?
C008 C003 C005 C002 -161.8(2) . . . . ?
C008 C003 C005 C00O 19.1(4) . . . . ?
C008 C003 C00J C00V 2.1(4) . . . . ?
C008 C006 C00C C00N 178.2(3) . . . . ?
C008 C006 C00C C00O 8.1(4) . . . . ?
C008 C00L C00Y C00V 2.0(5) . . . . ?
C009 C002 C005 C003 19.0(4) . . . . ?
C009 C002 C005 C00O -161.9(3) . . . . ?
C009 C002 C00H C00F 176.9(3) . . . . ?
C009 C002 C00H C00R -3.9(4) . . . . ?
C009 C00A C00G C00R -0.9(4) . . . . ?
C00A C00G C00R C00H -1.1(4) . . . . ?
C00A C00G C00R C00W 177.5(3) . . . . ?
C00B C00F C00H C002 174.5(2) . . . . ?
C00B C00F C00H C00R -4.8(3) . . . . ?
C00B C00F C00I C007 -7.3(4) . . . . ?
C00B C00F C00I C00O 176.3(3) . . . . ?
C00C C006 C008 C003 -15.8(4) . . . . ?
C00C C006 C008 C00L 162.8(3) . . . . ?
C00D C007 C00I C00F 4.2(4) . . . . ?
C00D C007 C00I C00O 180.0(3) . . . . ?
C00E C00B C00F C00H -177.1(3) . . . . ?
C00E C00B C00F C00I 5.1(4) . . . . ?
C00E C00B C00W C00Q 63.2(4) . . . . ?
C00E C00B C00W C00R 179.7(3) . . . . ?
C00E C00B C00W C00U -61.1(4) . . . . ?
C00F C00B C00E C00D 0.3(5) . . . . ?
C00F C00B C00W C00Q -117.4(3) . . . . ?
C00F C00B C00W C00R -0.9(3) . . . . ?
C00F C00B C00W C00U 118.3(3) . . . . ?
C00F C00H C00R C00G -177.0(3) . . . . ?
C00F C00H C00R C00W 4.1(3) . . . . ?
C00F C00I C00O C005 15.1(4) . . . . ?
C00F C00I C00O C00C -159.5(2) . . . . ?
C00G C00R C00W C00B 179.4(3) . . . . ?
C00G C00R C00W C00Q -62.2(4) . . . . ?
C00G C00R C00W C00U 61.7(4) . . . . ?
C00H C002 C005 C003 -167.8(2) . . . . ?
C00H C002 C005 C00O 11.3(3) . . . . ?
C00H C002 C009 C00A 1.6(4) . . . . ?
C00H C00F C00I C007 175.2(3) . . . . ?
C00H C00F C00I C00O -1.2(4) . . . . ?
C00H C00R C00W C00B -1.9(3) . . . . ?
C00H C00R C00W C00Q 116.4(2) . . . . ?
C00H C00R C00W C00U -119.7(2) . . . . ?
C00I C007 C00D C00E 0.5(5) . . . . ?
C00I C00F C00H C002 -7.6(4) . . . . ?
C00I C00F C00H C00R 173.0(2) . . . . ?
C00J C003 C005 C002 24.1(4) . . . . ?
C00J C003 C005 C00O -155.1(3) . . . . ?
C00J C003 C008 C006 176.8(2) . . . . ?
C00J C003 C008 C00L -1.9(4) . . . . ?
C00J C00V C00Y C00L -1.8(5) . . . . ?
C00K C004 C006 C008 -179.1(3) . . . . ?
C00K C004 C006 C00C -0.6(5) . . . . ?
C00K C00M C00N C00C -0.7(5) . . . . ?
C00N C00C C00O C005 -156.4(3) . . . . ?
C00N C00C C00O C00I 18.3(4) . . . . ?
C00O C00C C00N C00M 171.0(3) . . . . ?
C00P O001 C00S C00U -5.2(5) . . . . ?
C00P O001 C00S C014 173.8(3) . . . . ?
C00P C00Q C00W C00B -131.8(3) . . . . ?
C00P C00Q C00W C00R 117.3(3) . . . . ?
C00P C00Q C00W C00U -7.6(4) . . . . ?
C00P C00Q C011 C013 0.6(6) . . . . ?
C00Q C00P C00X C00T 0.8(6) . . . . ?
C00Q C011 C013 C00T -0.5(7) . . . . ?
C00S O001 C00P C00Q 4.1(5) . . . . ?
C00S O001 C00P C00X -175.7(3) . . . . ?
C00S C00U C00W C00B 131.4(3) . . . . ?
C00S C00U C00W C00Q 6.4(4) . . . . ?
C00S C00U C00W C00R -116.8(3) . . . . ?
C00S C00U C012 C00Z 0.1(6) . . . . ?
C00U C00S C014 C010 -1.4(6) . . . . ?
C00W C00B C00E C00D 179.7(3) . . . . ?
C00W C00B C00F C00H 3.4(3) . . . . ?
C00W C00B C00F C00I -174.4(3) . . . . ?
C00W C00Q C011 C013 177.4(3) . . . . ?
C00W C00U C012 C00Z 179.5(4) . . . . ?
C00X C00P C00Q C00W -177.5(3) . . . . ?
C00X C00P C00Q C011 -0.7(5) . . . . ?
C00X C00T C013 C011 0.6(7) . . . . ?
C00Z C010 C014 C00S 2.7(7) . . . . ?
C010 C00Z C012 C00U 1.1(7) . . . . ?
C011 C00Q C00W C00B 51.6(4) . . . . ?
C011 C00Q C00W C00R -59.4(4) . . . . ?
C011 C00Q C00W C00U 175.8(3) . . . . ?
C012 C00U C00W C00B -48.0(4) . . . . ?
C012 C00U C00W C00Q -173.0(3) . . . . ?
C012 C00U C00W C00R 63.8(4) . . . . ?
C012 C00Z C010 C014 -2.5(7) . . . . ?
C013 C00T C00X C00P -0.8(7) . . . . ?
C014 C00S C00U C00W -179.4(3) . . . . ?
C014 C00S C00U C012 0.0(5) . . . . ?

_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.853
####################################################################### 
# 
# 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_SBC
_database_code_depnum_ccdc_archive 'CCDC 2376797'
loop_
_audit_author_name
_audit_author_address
'Kanghui Song'
;FZU
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H28'
_chemical_formula_sum            'C53 H28'
_chemical_formula_weight         664.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.63(2)
_cell_length_b                   13.920(17)
_cell_length_c                   17.22(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.31(3)
_cell_angle_gamma                90
_cell_volume                     3415(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1451
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.311
_cell_measurement_theta_min      2.733
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8657.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_unetI/netI     0.2411
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22223
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.936
_diffrn_reflns_theta_max         24.936
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1862
_reflns_number_total             5747
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2694
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      0.957
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1728
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00H(H00H), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H)
;
_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
C001 C 0.5910(3) 0.7412(3) 0.3161(3) 0.0496(13) Uani 1 1 d . . . . .
C002 C 0.4961(4) 0.7980(3) 0.4688(3) 0.0528(13) Uani 1 1 d . . . . .
C003 C 0.2567(4) 0.7099(3) 0.3955(3) 0.0494(13) Uani 1 1 d . . . . .
C004 C 0.3479(4) 0.7313(3) 0.4059(3) 0.0507(13) Uani 1 1 d . . . . .
C005 C 0.4070(4) 0.7967(3) 0.4691(3) 0.0516(13) Uani 1 1 d . . . . .
C006 C 0.1377(3) 0.7285(4) 0.4605(3) 0.0545(14) Uani 1 1 d . . . . .
C007 C 0.6910(3) 0.5978(3) 0.3713(3) 0.0528(14) Uani 1 1 d . . . . .
C008 C 0.2239(3) 0.7585(3) 0.4535(3) 0.0521(13) Uani 1 1 d . . . . .
C009 C 0.6216(4) 0.6612(3) 0.3721(3) 0.0530(14) Uani 1 1 d . . . . .
C00A C 0.0975(3) 0.6369(3) 0.4326(3) 0.0624(15) Uani 1 1 d . . . . .
H00A H 0.126337 0.594963 0.408723 0.075 Uiso 1 1 calc R U . . .
C00B C 0.2766(4) 0.8360(3) 0.5045(3) 0.0522(13) Uani 1 1 d . . . . .
C00C C 0.6322(3) 0.7674(3) 0.2611(3) 0.0507(13) Uani 1 1 d . . . . .
C00D C 0.3758(4) 0.8491(3) 0.5202(3) 0.0523(14) Uani 1 1 d . . . . .
C00E C 0.5181(3) 0.7872(3) 0.3276(3) 0.0539(14) Uani 1 1 d . . . . .
C00F C 0.2280(4) 0.9043(3) 0.5365(3) 0.0539(14) Uani 1 1 d . . . . .
C00G C 0.7105(3) 0.7071(4) 0.2637(3) 0.0538(14) Uani 1 1 d . . . . .
C00H C 0.5645(3) 0.8544(3) 0.5298(3) 0.0602(14) Uani 1 1 d . . . . .
H00H H 0.625171 0.858527 0.532723 0.072 Uiso 1 1 calc R U . . .
C00I C 0.3960(4) 0.6933(3) 0.3608(3) 0.0568(14) Uani 1 1 d . . . . .
C00J C 0.0971(4) 0.7875(4) 0.5029(3) 0.0564(14) Uani 1 1 d . . . . .
C00K C 0.7293(3) 0.6179(4) 0.3084(3) 0.0551(14) Uani 1 1 d . . . . .
C00L C 0.5726(3) 0.6538(3) 0.4230(3) 0.0544(14) Uani 1 1 d . . . . .
C00M C 0.2083(3) 0.6502(3) 0.3226(3) 0.0625(15) Uani 1 1 d . . . . .
H00M H 0.145042 0.636849 0.306572 0.075 Uiso 1 1 calc R U . . .
C00N C 0.5373(4) 0.9048(3) 0.5866(3) 0.0640(15) Uani 1 1 d . . . . .
H00N H 0.582583 0.941073 0.629056 0.077 Uiso 1 1 calc R U . . .
C00O C 0.7730(4) 0.7393(4) 0.2246(3) 0.0587(14) Uani 1 1 d . . . . .
C00P C 0.7815(4) 0.8374(4) 0.2089(3) 0.0699(16) Uani 1 1 d . . . . .
H00P H 0.743613 0.881932 0.219942 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.8303(4) 0.5727(4) 0.2324(3) 0.0672(16) Uani 1 1 d . . . . .
C00R C 0.4478(4) 0.9039(3) 0.5837(3) 0.0594(14) Uani 1 1 d . . . . .
H00R H 0.434433 0.939111 0.623209 0.071 Uiso 1 1 calc R U . . .
C00S C 0.3490(4) 0.6309(3) 0.2940(3) 0.0671(15) Uani 1 1 d . . . . .
H00S H 0.378607 0.602738 0.262701 0.081 Uiso 1 1 calc R U . . .
C00T C 0.4769(3) 0.8649(3) 0.2763(3) 0.0636(15) Uani 1 1 d . . . . .
H00T H 0.428806 0.899208 0.282102 0.076 Uiso 1 1 calc R U . . .
C00U C 0.1404(4) 0.8809(4) 0.5362(3) 0.0590(15) Uani 1 1 d . . . . .
C00V C 0.5851(3) 0.8447(3) 0.2065(3) 0.0661(15) Uani 1 1 d . . . . .
H00V H 0.604334 0.864973 0.164816 0.079 Uiso 1 1 calc R U . . .
C00W C 0.5104(4) 0.8904(3) 0.2149(3) 0.0686(15) Uani 1 1 d . . . . .
H00W H 0.480923 0.940568 0.177912 0.082 Uiso 1 1 calc R U . . .
C00X C 0.7832(4) 0.5463(4) 0.2839(3) 0.0620(15) Uani 1 1 d . . . . .
C00Y C 0.4968(3) 0.7342(3) 0.3960(3) 0.0561(13) Uani 1 1 d . . . . .
C00Z C 0.5943(4) 0.5806(4) 0.4823(3) 0.0702(16) Uani 1 1 d . . . . .
H00Z H 0.561324 0.571408 0.515973 0.084 Uiso 1 1 calc R U . . .
C010 C 0.0172(4) 0.6086(4) 0.4398(3) 0.0735(17) Uani 1 1 d . . . . .
H010 H -0.008826 0.548909 0.419002 0.088 Uiso 1 1 calc R U . . .
C011 C 0.7157(4) 0.5266(3) 0.4361(3) 0.0704(17) Uani 1 1 d . . . . .
H011 H 0.763840 0.483483 0.443066 0.084 Uiso 1 1 calc R U . . .
C012 C 0.6694(4) 0.5207(4) 0.4885(3) 0.0738(18) Uani 1 1 d . . . . .
H012 H 0.688881 0.474065 0.530943 0.089 Uiso 1 1 calc R U . . .
C013 C 0.0943(3) 0.9492(4) 0.5661(3) 0.0723(17) Uani 1 1 d . . . . .
H013 H 0.038374 0.932421 0.569551 0.087 Uiso 1 1 calc R U . . .
C014 C 0.8331(4) 0.6736(4) 0.2103(3) 0.0688(16) Uani 1 1 d . . . . .
C015 C 0.2611(3) 1.0002(4) 0.5580(3) 0.0700(16) Uani 1 1 d . . . . .
H015 H 0.316592 1.018813 0.554651 0.084 Uiso 1 1 calc R U . . .
C016 C 0.2536(4) 0.6123(3) 0.2760(3) 0.0710(17) Uani 1 1 d . . . . .
H016 H 0.219885 0.572420 0.230205 0.085 Uiso 1 1 calc R U . . .
C017 C 0.0148(4) 0.7557(4) 0.5099(3) 0.0744(16) Uani 1 1 d . . . . .
H017 H -0.012730 0.795062 0.536822 0.089 Uiso 1 1 calc R U . . .
C018 C 0.2120(4) 1.0662(4) 0.5839(3) 0.0805(19) Uani 1 1 d . . . . .
H018 H 0.234515 1.128577 0.597140 0.097 Uiso 1 1 calc R U . . .
C019 C 0.1302(4) 1.0405(5) 0.5903(3) 0.087(2) Uani 1 1 d . . . . .
H019 H 0.099325 1.084107 0.610651 0.104 Uiso 1 1 calc R U . . .
C01A C 0.7799(3) 0.4481(4) 0.3031(3) 0.0776(18) Uani 1 1 d . . . . .
H01A H 0.746837 0.429255 0.334773 0.093 Uiso 1 1 calc R U . . .
C01B C -0.0260(4) 0.6684(5) 0.4781(4) 0.0853(19) Uani 1 1 d . . . . .
H01B H -0.081196 0.649688 0.482007 0.102 Uiso 1 1 calc R U . . .
C01C C 0.8747(4) 0.5005(5) 0.2045(3) 0.094(2) Uani 1 1 d . . . . .
H01C H 0.905798 0.517505 0.170664 0.113 Uiso 1 1 calc R U . . .
C01D C 0.8447(5) 0.8685(4) 0.1778(3) 0.0888(19) Uani 1 1 d . . . . .
H01D H 0.849132 0.933608 0.167991 0.107 Uiso 1 1 calc R U . . .
C01E C 0.8731(5) 0.4061(5) 0.2263(4) 0.105(3) Uani 1 1 d . . . . .
H01E H 0.904021 0.359998 0.208312 0.127 Uiso 1 1 calc R U . . .
C01F C 0.8252(4) 0.3791(4) 0.2753(4) 0.098(2) Uani 1 1 d . . . . .
H01F H 0.823476 0.314861 0.289425 0.117 Uiso 1 1 calc R U . . .
C01G C 0.8972(4) 0.7081(6) 0.1779(4) 0.099(2) Uani 1 1 d . . . . .
H01G H 0.936919 0.664932 0.167879 0.119 Uiso 1 1 calc R U . . .
C01H C 0.9018(4) 0.8030(6) 0.1611(4) 0.105(2) Uani 1 1 d . . . . .
H01H H 0.943235 0.823893 0.138356 0.125 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
C001 C009 1.422(6) . ?
C001 C00C 1.396(6) . ?
C001 C00E 1.390(6) . ?
C002 C005 1.395(6) . ?
C002 C00H 1.392(5) . ?
C002 C00Y 1.541(6) . ?
C003 C004 1.394(6) . ?
C003 C008 1.463(6) . ?
C003 C00M 1.433(5) . ?
C004 C005 1.428(6) . ?
C004 C00I 1.389(6) . ?
C005 C00D 1.378(6) . ?
C006 C008 1.463(6) . ?
C006 C00A 1.415(5) . ?
C006 C00J 1.411(6) . ?
C007 C009 1.402(6) . ?
C007 C00K 1.463(6) . ?
C007 C011 1.422(6) . ?
C008 C00B 1.421(5) . ?
C009 C00L 1.386(6) . ?
C00A H00A 0.9300 . ?
C00A C010 1.369(6) . ?
C00B C00D 1.472(6) . ?
C00B C00F 1.458(6) . ?
C00C C00G 1.469(6) . ?
C00C C00V 1.419(5) . ?
C00D C00R 1.424(6) . ?
C00E C00T 1.378(5) . ?
C00E C00Y 1.538(6) . ?
C00F C00U 1.406(6) . ?
C00F C015 1.426(5) . ?
C00G C00K 1.426(6) . ?
C00G C00O 1.468(6) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.405(6) . ?
C00I C00S 1.386(5) . ?
C00I C00Y 1.544(6) . ?
C00J C00U 1.468(6) . ?
C00J C017 1.411(6) . ?
C00K C00X 1.476(6) . ?
C00L C00Y 1.555(6) . ?
C00L C00Z 1.382(6) . ?
C00M H00M 0.9300 . ?
C00M C016 1.377(6) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.378(6) . ?
C00O C00P 1.408(6) . ?
C00O C014 1.403(6) . ?
C00P H00P 0.9300 . ?
C00P C01D 1.372(6) . ?
C00Q C00X 1.414(6) . ?
C00Q C014 1.461(7) . ?
C00Q C01C 1.413(6) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C016 1.416(6) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.404(6) . ?
C00U C013 1.412(6) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.388(5) . ?
C00W H00W 0.9300 . ?
C00X C01A 1.413(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.407(6) . ?
C010 H010 0.9300 . ?
C010 C01B 1.397(6) . ?
C011 H011 0.9300 . ?
C011 C012 1.373(6) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C019 1.382(6) . ?
C014 C01G 1.416(7) . ?
C015 H015 0.9300 . ?
C015 C018 1.382(6) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.377(6) . ?
C018 H018 0.9300 . ?
C018 C019 1.375(6) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01F 1.390(6) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01E 1.370(7) . ?
C01D H01D 0.9300 . ?
C01D C01H 1.388(7) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.390(7) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01H 1.361(7) . ?
C01H H01H 0.9300 . ?

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
C00C C001 C009 123.0(5) . . ?
C00E C001 C009 109.3(5) . . ?
C00E C001 C00C 127.7(5) . . ?
C005 C002 C00Y 109.7(4) . . ?
C00H C002 C005 117.6(5) . . ?
C00H C002 C00Y 132.7(5) . . ?
C004 C003 C008 116.1(4) . . ?
C004 C003 C00M 112.3(5) . . ?
C00M C003 C008 131.2(5) . . ?
C003 C004 C005 122.8(5) . . ?
C00I C004 C003 127.4(5) . . ?
C00I C004 C005 109.8(5) . . ?
C002 C005 C004 109.9(5) . . ?
C00D C005 C002 127.7(5) . . ?
C00D C005 C004 122.4(5) . . ?
C00A C006 C008 121.6(5) . . ?
C00J C006 C008 120.2(5) . . ?
C00J C006 C00A 118.0(5) . . ?
C009 C007 C00K 116.1(5) . . ?
C009 C007 C011 113.1(5) . . ?
C011 C007 C00K 130.7(6) . . ?
C006 C008 C003 121.2(5) . . ?
C00B C008 C003 119.8(5) . . ?
C00B C008 C006 119.0(5) . . ?
C007 C009 C001 122.2(5) . . ?
C00L C009 C001 111.6(5) . . ?
C00L C009 C007 126.2(5) . . ?
C006 C00A H00A 119.2 . . ?
C010 C00A C006 121.5(5) . . ?
C010 C00A H00A 119.2 . . ?
C008 C00B C00D 120.4(5) . . ?
C008 C00B C00F 117.9(5) . . ?
C00F C00B C00D 121.6(5) . . ?
C001 C00C C00G 116.2(5) . . ?
C001 C00C C00V 112.8(5) . . ?
C00V C00C C00G 130.8(5) . . ?
C005 C00D C00B 116.1(5) . . ?
C005 C00D C00R 113.5(5) . . ?
C00R C00D C00B 130.3(5) . . ?
C001 C00E C00Y 109.7(4) . . ?
C00T C00E C001 117.7(5) . . ?
C00T C00E C00Y 132.5(5) . . ?
C00U C00F C00B 120.4(5) . . ?
C00U C00F C015 117.8(5) . . ?
C015 C00F C00B 121.3(5) . . ?
C00K C00G C00C 119.9(5) . . ?
C00K C00G C00O 119.0(5) . . ?
C00O C00G C00C 121.0(5) . . ?
C002 C00H H00H 121.7 . . ?
C002 C00H C00N 116.6(5) . . ?
C00N C00H H00H 121.7 . . ?
C004 C00I C00Y 109.9(4) . . ?
C00S C00I C004 118.5(5) . . ?
C00S C00I C00Y 131.5(5) . . ?
C006 C00J C00U 118.9(5) . . ?
C017 C00J C006 118.8(5) . . ?
C017 C00J C00U 122.3(6) . . ?
C007 C00K C00X 122.6(5) . . ?
C00G C00K C007 120.7(5) . . ?
C00G C00K C00X 116.6(5) . . ?
C009 C00L C00Y 108.0(4) . . ?
C00Z C00L C009 119.3(5) . . ?
C00Z C00L C00Y 132.6(5) . . ?
C003 C00M H00M 119.3 . . ?
C016 C00M C003 121.4(5) . . ?
C016 C00M H00M 119.3 . . ?
C00H C00N H00N 117.8 . . ?
C00R C00N C00H 124.3(5) . . ?
C00R C00N H00N 117.8 . . ?
C00P C00O C00G 121.1(5) . . ?
C014 C00O C00G 120.1(6) . . ?
C014 C00O C00P 118.4(6) . . ?
C00O C00P H00P 119.3 . . ?
C01D C00P C00O 121.3(5) . . ?
C01D C00P H00P 119.3 . . ?
C00X C00Q C014 119.5(6) . . ?
C01C C00Q C00X 118.9(6) . . ?
C01C C00Q C014 121.5(7) . . ?
C00D C00R H00R 119.9 . . ?
C00N C00R C00D 120.2(5) . . ?
C00N C00R H00R 119.9 . . ?
C00I C00S H00S 121.7 . . ?
C00I C00S C016 116.6(5) . . ?
C016 C00S H00S 121.7 . . ?
C00E C00T H00T 121.3 . . ?
C00E C00T C00W 117.4(5) . . ?
C00W C00T H00T 121.3 . . ?
C00F C00U C00J 119.9(5) . . ?
C00F C00U C013 119.0(5) . . ?
C013 C00U C00J 121.1(6) . . ?
C00C C00V H00V 119.7 . . ?
C00W C00V C00C 120.6(5) . . ?
C00W C00V H00V 119.7 . . ?
C00T C00W H00W 118.2 . . ?
C00V C00W C00T 123.6(5) . . ?
C00V C00W H00W 118.2 . . ?
C00Q C00X C00K 120.7(5) . . ?
C01A C00X C00K 120.4(6) . . ?
C01A C00X C00Q 118.5(5) . . ?
C002 C00Y C00I 100.6(4) . . ?
C002 C00Y C00L 115.5(4) . . ?
C00E C00Y C002 115.0(4) . . ?
C00E C00Y C00I 112.6(4) . . ?
C00E C00Y C00L 101.3(4) . . ?
C00I C00Y C00L 112.4(4) . . ?
C00L C00Z H00Z 122.0 . . ?
C00L C00Z C012 115.9(5) . . ?
C012 C00Z H00Z 122.0 . . ?
C00A C010 H010 119.6 . . ?
C00A C010 C01B 120.7(6) . . ?
C01B C010 H010 119.6 . . ?
C007 C011 H011 119.7 . . ?
C012 C011 C007 120.7(5) . . ?
C012 C011 H011 119.7 . . ?
C00Z C012 H012 117.8 . . ?
C011 C012 C00Z 124.4(5) . . ?
C011 C012 H012 117.8 . . ?
C00U C013 H013 119.2 . . ?
C019 C013 C00U 121.6(6) . . ?
C019 C013 H013 119.2 . . ?
C00O C014 C00Q 119.1(6) . . ?
C00O C014 C01G 118.7(6) . . ?
C01G C014 C00Q 122.1(7) . . ?
C00F C015 H015 119.5 . . ?
C018 C015 C00F 121.1(5) . . ?
C018 C015 H015 119.5 . . ?
C00M C016 C00S 123.3(5) . . ?
C00M C016 H016 118.3 . . ?
C00S C016 H016 118.3 . . ?
C00J C017 H017 118.9 . . ?
C01B C017 C00J 122.2(5) . . ?
C01B C017 H017 118.9 . . ?
C015 C018 H018 119.6 . . ?
C019 C018 C015 120.7(6) . . ?
C019 C018 H018 119.6 . . ?
C013 C019 H019 120.3 . . ?
C018 C019 C013 119.4(6) . . ?
C018 C019 H019 120.3 . . ?
C00X C01A H01A 119.5 . . ?
C01F C01A C00X 121.0(6) . . ?
C01F C01A H01A 119.5 . . ?
C010 C01B H01B 120.7 . . ?
C017 C01B C010 118.6(6) . . ?
C017 C01B H01B 120.7 . . ?
C00Q C01C H01C 119.3 . . ?
C01E C01C C00Q 121.5(7) . . ?
C01E C01C H01C 119.3 . . ?
C00P C01D H01D 119.9 . . ?
C00P C01D C01H 120.1(6) . . ?
C01H C01D H01D 119.9 . . ?
C01C C01E H01E 120.0 . . ?
C01C C01E C01F 120.1(7) . . ?
C01F C01E H01E 120.0 . . ?
C01A C01F H01F 120.0 . . ?
C01E C01F C01A 120.0(7) . . ?
C01E C01F H01F 120.0 . . ?
C014 C01G H01G 119.3 . . ?
C01H C01G C014 121.5(7) . . ?
C01H C01G H01G 119.3 . . ?
C01D C01H H01H 120.1 . . ?
C01G C01H C01D 119.9(7) . . ?
C01G C01H H01H 120.1 . . ?

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
C001 C009 C00L C00Y 3.2(5) . . . . ?
C001 C009 C00L C00Z -179.1(4) . . . . ?
C001 C00C C00G C00K 11.2(6) . . . . ?
C001 C00C C00G C00O -165.7(4) . . . . ?
C001 C00C C00V C00W 4.3(6) . . . . ?
C001 C00E C00T C00W 1.4(6) . . . . ?
C001 C00E C00Y C002 127.6(4) . . . . ?
C001 C00E C00Y C00I -118.0(4) . . . . ?
C001 C00E C00Y C00L 2.2(5) . . . . ?
C002 C005 C00D C00B 177.8(4) . . . . ?
C002 C005 C00D C00R -5.4(6) . . . . ?
C002 C00H C00N C00R -2.1(7) . . . . ?
C003 C004 C005 C002 175.4(4) . . . . ?
C003 C004 C005 C00D -5.0(7) . . . . ?
C003 C004 C00I C00S 4.1(7) . . . . ?
C003 C004 C00I C00Y -177.7(4) . . . . ?
C003 C008 C00B C00D -19.0(6) . . . . ?
C003 C008 C00B C00F 157.7(4) . . . . ?
C003 C00M C016 C00S -1.9(7) . . . . ?
C004 C003 C008 C006 -167.9(4) . . . . ?
C004 C003 C008 C00B 11.9(6) . . . . ?
C004 C003 C00M C016 6.3(6) . . . . ?
C004 C005 C00D C00B -1.8(6) . . . . ?
C004 C005 C00D C00R 175.0(4) . . . . ?
C004 C00I C00S C016 1.3(6) . . . . ?
C004 C00I C00Y C002 1.5(5) . . . . ?
C004 C00I C00Y C00E -121.4(4) . . . . ?
C004 C00I C00Y C00L 124.9(4) . . . . ?
C005 C002 C00H C00N 0.3(6) . . . . ?
C005 C002 C00Y C00E 117.8(4) . . . . ?
C005 C002 C00Y C00I -3.4(5) . . . . ?
C005 C002 C00Y C00L -124.7(4) . . . . ?
C005 C004 C00I C00S -177.4(4) . . . . ?
C005 C004 C00I C00Y 0.9(5) . . . . ?
C005 C00D C00R C00N 3.2(6) . . . . ?
C006 C008 C00B C00D 160.7(4) . . . . ?
C006 C008 C00B C00F -22.5(6) . . . . ?
C006 C00A C010 C01B -2.3(7) . . . . ?
C006 C00J C00U C00F -9.2(6) . . . . ?
C006 C00J C00U C013 169.2(4) . . . . ?
C006 C00J C017 C01B 1.3(7) . . . . ?
C007 C009 C00L C00Y -174.8(4) . . . . ?
C007 C009 C00L C00Z 2.9(7) . . . . ?
C007 C00K C00X C00Q -170.9(4) . . . . ?
C007 C00K C00X C01A 16.5(6) . . . . ?
C007 C011 C012 C00Z 1.6(8) . . . . ?
C008 C003 C004 C005 -0.1(6) . . . . ?
C008 C003 C004 C00I 178.3(4) . . . . ?
C008 C003 C00M C016 179.2(4) . . . . ?
C008 C006 C00A C010 179.4(4) . . . . ?
C008 C006 C00J C00U 2.8(6) . . . . ?
C008 C006 C00J C017 -178.9(4) . . . . ?
C008 C00B C00D C005 13.6(6) . . . . ?
C008 C00B C00D C00R -162.5(4) . . . . ?
C008 C00B C00F C00U 16.3(6) . . . . ?
C008 C00B C00F C015 -155.2(4) . . . . ?
C009 C001 C00C C00G 0.1(6) . . . . ?
C009 C001 C00C C00V 175.2(4) . . . . ?
C009 C001 C00E C00T -177.7(4) . . . . ?
C009 C001 C00E C00Y -0.5(5) . . . . ?
C009 C007 C00K C00G 12.2(6) . . . . ?
C009 C007 C00K C00X -163.7(4) . . . . ?
C009 C007 C011 C012 3.8(6) . . . . ?
C009 C00L C00Y C002 -128.2(4) . . . . ?
C009 C00L C00Y C00E -3.2(5) . . . . ?
C009 C00L C00Y C00I 117.2(4) . . . . ?
C009 C00L C00Z C012 2.8(6) . . . . ?
C00A C006 C008 C003 18.9(6) . . . . ?
C00A C006 C008 C00B -160.8(4) . . . . ?
C00A C006 C00J C00U 177.0(4) . . . . ?
C00A C006 C00J C017 -4.7(6) . . . . ?
C00A C010 C01B C017 -1.2(8) . . . . ?
C00B C00D C00R C00N 179.4(4) . . . . ?
C00B C00F C00U C00J -0.4(6) . . . . ?
C00B C00F C00U C013 -178.8(4) . . . . ?
C00B C00F C015 C018 176.4(4) . . . . ?
C00C C001 C009 C007 -5.3(6) . . . . ?
C00C C001 C009 C00L 176.7(4) . . . . ?
C00C C001 C00E C00T 3.9(7) . . . . ?
C00C C001 C00E C00Y -178.9(4) . . . . ?
C00C C00G C00K C007 -17.7(6) . . . . ?
C00C C00G C00K C00X 158.5(4) . . . . ?
C00C C00G C00O C00P 21.4(6) . . . . ?
C00C C00G C00O C014 -165.4(4) . . . . ?
C00C C00V C00W C00T 0.3(7) . . . . ?
C00D C00B C00F C00U -166.9(4) . . . . ?
C00D C00B C00F C015 21.5(6) . . . . ?
C00E C001 C009 C007 176.3(4) . . . . ?
C00E C001 C009 C00L -1.7(5) . . . . ?
C00E C001 C00C C00G 178.2(4) . . . . ?
C00E C001 C00C C00V -6.7(6) . . . . ?
C00E C00T C00W C00V -3.4(7) . . . . ?
C00F C00B C00D C005 -163.0(4) . . . . ?
C00F C00B C00D C00R 20.9(7) . . . . ?
C00F C00U C013 C019 4.3(7) . . . . ?
C00F C015 C018 C019 0.6(8) . . . . ?
C00G C00C C00V C00W 178.5(4) . . . . ?
C00G C00K C00X C00Q 13.0(6) . . . . ?
C00G C00K C00X C01A -159.6(4) . . . . ?
C00G C00O C00P C01D 175.4(4) . . . . ?
C00G C00O C014 C00Q 2.0(6) . . . . ?
C00G C00O C014 C01G -175.7(4) . . . . ?
C00H C002 C005 C004 -176.6(4) . . . . ?
C00H C002 C005 C00D 3.7(7) . . . . ?
C00H C002 C00Y C00E -61.2(6) . . . . ?
C00H C002 C00Y C00I 177.6(4) . . . . ?
C00H C002 C00Y C00L 56.4(7) . . . . ?
C00H C00N C00R C00D 0.3(7) . . . . ?
C00I C004 C005 C002 -3.2(5) . . . . ?
C00I C004 C005 C00D 176.4(4) . . . . ?
C00I C00S C016 C00M -2.2(7) . . . . ?
C00J C006 C008 C003 -167.1(4) . . . . ?
C00J C006 C008 C00B 13.2(6) . . . . ?
C00J C006 C00A C010 5.3(6) . . . . ?
C00J C00U C013 C019 -174.0(4) . . . . ?
C00J C017 C01B C010 1.7(8) . . . . ?
C00K C007 C009 C001 -0.9(6) . . . . ?
C00K C007 C009 C00L 176.8(4) . . . . ?
C00K C007 C011 C012 -179.8(5) . . . . ?
C00K C00G C00O C00P -155.5(4) . . . . ?
C00K C00G C00O C014 17.6(6) . . . . ?
C00K C00X C01A C01F 175.6(4) . . . . ?
C00L C00Z C012 C011 -5.1(7) . . . . ?
C00M C003 C004 C005 174.0(4) . . . . ?
C00M C003 C004 C00I -7.7(6) . . . . ?
C00M C003 C008 C006 19.4(7) . . . . ?
C00M C003 C008 C00B -160.8(4) . . . . ?
C00O C00G C00K C007 159.3(4) . . . . ?
C00O C00G C00K C00X -24.6(6) . . . . ?
C00O C00P C01D C01H 0.0(8) . . . . ?
C00O C014 C01G C01H 0.5(8) . . . . ?
C00P C00O C014 C00Q 175.3(4) . . . . ?
C00P C00O C014 C01G -2.3(7) . . . . ?
C00P C01D C01H C01G -2.0(9) . . . . ?
C00Q C00X C01A C01F 2.8(7) . . . . ?
C00Q C014 C01G C01H -177.1(5) . . . . ?
C00Q C01C C01E C01F 1.4(9) . . . . ?
C00S C00I C00Y C002 179.5(4) . . . . ?
C00S C00I C00Y C00E 56.6(6) . . . . ?
C00S C00I C00Y C00L -57.1(6) . . . . ?
C00T C00E C00Y C002 -55.8(7) . . . . ?
C00T C00E C00Y C00I 58.6(7) . . . . ?
C00T C00E C00Y C00L 178.9(4) . . . . ?
C00U C00F C015 C018 4.7(6) . . . . ?
C00U C00J C017 C01B 179.5(4) . . . . ?
C00U C013 C019 C018 1.1(8) . . . . ?
C00V C00C C00G C00K -162.9(4) . . . . ?
C00V C00C C00G C00O 20.2(7) . . . . ?
C00X C00Q C014 C00O -13.7(7) . . . . ?
C00X C00Q C014 C01G 163.9(5) . . . . ?
C00X C00Q C01C C01E 0.1(8) . . . . ?
C00X C01A C01F C01E -1.4(8) . . . . ?
C00Y C002 C005 C004 4.2(5) . . . . ?
C00Y C002 C005 C00D -175.4(4) . . . . ?
C00Y C002 C00H C00N 179.2(4) . . . . ?
C00Y C00E C00T C00W -175.0(4) . . . . ?
C00Y C00I C00S C016 -176.6(4) . . . . ?
C00Y C00L C00Z C012 179.9(4) . . . . ?
C00Z C00L C00Y C002 54.5(7) . . . . ?
C00Z C00L C00Y C00E 179.5(4) . . . . ?
C00Z C00L C00Y C00I -60.1(7) . . . . ?
C011 C007 C009 C001 176.0(4) . . . . ?
C011 C007 C009 C00L -6.2(6) . . . . ?
C011 C007 C00K C00G -164.0(4) . . . . ?
C011 C007 C00K C00X 20.0(7) . . . . ?
C014 C00O C00P C01D 2.1(7) . . . . ?
C014 C00Q C00X C00K 6.1(7) . . . . ?
C014 C00Q C00X C01A 178.8(4) . . . . ?
C014 C00Q C01C C01E 179.1(5) . . . . ?
C014 C01G C01H C01D 1.7(9) . . . . ?
C015 C00F C00U C00J 171.4(4) . . . . ?
C015 C00F C00U C013 -7.0(6) . . . . ?
C015 C018 C019 C013 -3.5(8) . . . . ?
C017 C00J C00U C00F 172.6(4) . . . . ?
C017 C00J C00U C013 -9.1(6) . . . . ?
C01C C00Q C00X C00K -174.9(4) . . . . ?
C01C C00Q C00X C01A -2.2(7) . . . . ?
C01C C00Q C014 C00O 167.3(4) . . . . ?
C01C C00Q C014 C01G -15.1(7) . . . . ?
C01C C01E C01F C01A -0.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_SBC                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check 
RESPONSE: The low ratio of observed / unique reflections is due to thebad 
diffraction and low resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_C-SFC
_database_code_depnum_ccdc_archive 'CCDC 2376798'
loop_
_audit_author_name
_audit_author_address
'Kanghui Song'
;FZU
China
;
_audit_update_record             
;
2024-08-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24'
_chemical_formula_sum            'C40 H24'
_chemical_formula_weight         504.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.1966(2)
_cell_length_b                   15.0518(2)
_cell_length_c                   15.8144(2)
_cell_angle_alpha                74.5940(10)
_cell_angle_beta                 67.6580(10)
_cell_angle_gamma                88.5750(10)
_cell_volume                     2579.34(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23398
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      60.0420
_cell_measurement_theta_min      2.6490
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.241
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -10.00   0.50    0.05    --  -77.88  77.00  90.00  186
  2  ω    -73.00 -47.00   0.50    0.05    --  -77.88  56.00  88.00   52
  3  ω    -14.00  67.00   0.50    0.05    --   -0.62  56.00  88.00  162
  4  ω    -56.00 -24.00   0.50    0.05    --  -77.88  38.00-120.00   64
  5  ω   -144.00 -68.00   0.50    0.05    --  -77.88 -38.00-150.00  152
  6  ω   -139.00 -58.00   0.50    0.05    --  -77.88 -56.00 -53.00  162
  7  ω    -94.00 -55.00   0.50    0.05    --  -77.88 125.00-180.00   78
  8  ω   -109.00 -24.00   0.50    0.05    --  -77.88 125.00  90.00  170
  9  ω    -75.00 -13.00   0.50    0.05    --   -0.62 -56.00 -53.00  124
 10  ω      2.00  38.00   0.50    0.05    --   -0.62 -99.00 -30.00   72
 11  ω      9.00  37.00   0.50    0.05    --   -0.62 -99.00 150.00   56
 12  ω   -133.00 -95.00   0.50    0.05    --  -77.88 -99.00 -90.00   76
 13  ω     20.00 103.00   0.50    0.05    --   76.63-125.00-150.00  166
 14  ω     20.00 109.00   0.50    0.05    --   76.63-125.00 -60.00  178
 15  ω      3.00 106.00   0.50    0.05    --   76.63 -99.00 -60.00  206
 16  ω     50.00  89.00   0.50    0.05    --   76.63 -77.00   0.00   78
 17  ω      8.00  45.00   0.50    0.05    --   76.63 -77.00   0.00   74
 18  ω      4.00  59.00   0.50    0.05    --   76.63 -56.00 -53.00  110
 19  ω      6.00 107.00   0.50    0.05    --   76.63 -19.00 -60.00  202
 20  ω     69.00 149.00   0.50    0.05    --   76.63  56.00  88.00  160
 21  ω    111.00 136.00   0.50    0.05    --   76.63 125.00 -30.00   50
 22  ω     87.00 124.00   0.50    0.05    --   76.63 125.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0921426000
_diffrn_orient_matrix_UB_12      -0.0590820000
_diffrn_orient_matrix_UB_13      0.0191433000
_diffrn_orient_matrix_UB_21      -0.0237207000
_diffrn_orient_matrix_UB_22      -0.0185119000
_diffrn_orient_matrix_UB_23      0.0931541000
_diffrn_orient_matrix_UB_31      -0.0717165000
_diffrn_orient_matrix_UB_32      0.0688946000
_diffrn_orient_matrix_UB_33      0.0059486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9829
_reflns_number_total             11475
_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 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         11475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.071
_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)+(0.0506P)²+0.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C028(H02A,H02B)
1.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C00D(H00D), C00J(H00J), C00L(H00L), C00P(H00P), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C013(H013), C014(H014),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025),
 C026(H026), C027(H027)
;
_atom_sites_solution_hydrogens   mixed
_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
C001 C 0.84572(9) 0.18288(7) 0.28751(7) 0.0164(2) Uani 1 1 d . . . . .
C002 C 0.28685(9) 0.51903(7) 0.14236(7) 0.0152(2) Uani 1 1 d . . . . .
C003 C 0.11601(9) 0.57803(7) 0.43701(7) 0.0163(2) Uani 1 1 d . . . . .
H003 H 0.091590 0.567054 0.503805 0.020 Uiso 1 1 calc R U . . .
C004 C 0.20301(9) 0.53384(7) 0.29501(7) 0.0148(2) Uani 1 1 d . . . . .
C005 C 0.28102(9) 0.38457(7) 0.27626(8) 0.0156(2) Uani 1 1 d . . . . .
C006 C 0.20267(9) 0.41746(7) 0.43421(7) 0.0153(2) Uani 1 1 d . . . . .
C007 C 0.73613(9) 0.13397(7) 0.31068(8) 0.0174(2) Uani 1 1 d . . . . .
C008 C 0.19860(9) 0.39010(7) 0.53109(7) 0.0162(2) Uani 1 1 d . . . . .
C009 C 0.17561(9) 0.51053(7) 0.39227(7) 0.0149(2) Uani 1 1 d . . . . .
C00A C 0.95534(9) 0.15529(7) 0.23648(7) 0.0166(2) Uani 1 1 d . . . . .
C00B C 0.23573(9) 0.35269(7) 0.38065(8) 0.0158(2) Uani 1 1 d . . . . .
C00C C 0.82663(9) 0.26018(7) 0.32265(8) 0.0173(2) Uani 1 1 d . . . . .
C00D C 0.09342(9) 0.65986(7) 0.38336(8) 0.0173(2) Uani 1 1 d . . . . .
H00D H 0.052782 0.703585 0.415211 0.021 Uiso 1 1 calc R U . . .
C00E C 0.16776(10) 0.68063(7) -0.00203(8) 0.0175(2) Uani 1 1 d . . . . .
C00F C 0.18426(9) 0.61700(7) 0.23889(7) 0.0149(2) Uani 1 1 d . . . . .
C00G C 0.19218(9) 0.29556(7) 0.57935(8) 0.0181(2) Uani 1 1 d . . . . .
C00H C 0.21599(9) 0.25442(7) 0.43213(8) 0.0179(2) Uani 1 1 d . . . . .
C00I C 0.64167(10) 0.17393(8) 0.36736(8) 0.0196(2) Uani 1 1 d . . . . .
C00J C 1.05290(10) 0.21991(7) 0.21081(8) 0.0183(2) Uani 1 1 d . . . . .
H00J H 1.130581 0.208667 0.172591 0.022 Uiso 1 1 calc R U . . .
C00K C 0.95023(10) 0.06983(7) 0.20930(7) 0.0173(2) Uani 1 1 d . . . . .
C00L C 0.12763(9) 0.68166(7) 0.28387(8) 0.0171(2) Uani 1 1 d . . . . .
H00L H 0.112087 0.739044 0.249146 0.020 Uiso 1 1 calc R U . . .
C00M C 0.34415(9) 0.69006(7) 0.07733(7) 0.0157(2) Uani 1 1 d . . . . .
C00N C 0.25909(9) 0.47457(7) 0.23850(7) 0.0147(2) Uani 1 1 d . . . . .
C00O C 0.14793(9) 0.62309(7) 0.08810(7) 0.0158(2) Uani 1 1 d . . . . .
C00P C 0.04242(10) 0.56532(8) 0.13821(8) 0.0206(2) Uani 1 1 d . . . . .
H00P H 0.028110 0.526496 0.200149 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.84109(10) 0.03307(7) 0.21613(8) 0.0183(2) Uani 1 1 d . . . . .
C00R C 1.05492(10) 0.01898(7) 0.17890(8) 0.0192(2) Uani 1 1 d . . . . .
C00S C 0.72746(10) 0.05896(7) 0.27726(8) 0.0189(2) Uani 1 1 d . . . . .
C00T C 0.23955(9) 0.61640(7) 0.13297(7) 0.0147(2) Uani 1 1 d . . . . .
C00U C 0.21677(10) 0.43069(8) 0.66473(8) 0.0210(2) Uani 1 1 d . . . . .
H00U H 0.227608 0.476571 0.692757 0.025 Uiso 1 1 calc R U . . .
C00V C 0.42673(10) 0.69607(8) 0.11757(8) 0.0201(2) Uani 1 1 d . . . . .
H00V H 0.413643 0.656846 0.179113 0.024 Uiso 1 1 calc R U . . .
C00W C 0.92359(10) 0.31997(8) 0.29972(8) 0.0198(2) Uani 1 1 d . . . . .
H00W H 0.915318 0.373139 0.322524 0.024 Uiso 1 1 calc R U . . .
C00X C 0.46311(10) 0.81235(8) -0.05920(8) 0.0210(2) Uani 1 1 d . . . . .
H00X H 0.475152 0.853417 -0.119700 0.025 Uiso 1 1 calc R U . . .
C00Y C 1.05412(11) -0.05282(7) 0.13643(8) 0.0216(2) Uani 1 1 d . . . . .
C00Z C 1.03574(10) 0.29952(8) 0.24113(8) 0.0201(2) Uani 1 1 d . . . . .
H00Z H 1.102601 0.342235 0.221537 0.024 Uiso 1 1 calc R U . . .
C010 C 0.67058(10) 0.24268(8) 0.48704(8) 0.0207(2) Uani 1 1 d . . . . .
C011 C 0.84445(11) -0.02993(7) 0.15927(8) 0.0208(2) Uani 1 1 d . . . . .
C012 C 0.18849(10) 0.22647(7) 0.53128(8) 0.0191(2) Uani 1 1 d . . . . .
C013 C 0.38132(10) 0.38437(8) 0.11074(8) 0.0198(2) Uani 1 1 d . . . . .
H013 H 0.427615 0.353229 0.065796 0.024 Uiso 1 1 calc R U . . .
C014 C 0.34961(9) 0.34042(7) 0.20668(8) 0.0183(2) Uani 1 1 d . . . . .
H014 H 0.373890 0.280525 0.225899 0.022 Uiso 1 1 calc R U . . .
C015 C 0.94913(11) -0.07280(7) 0.12000(8) 0.0226(2) Uani 1 1 d . . . . .
C016 C 0.36262(10) 0.74838(7) -0.01234(8) 0.0175(2) Uani 1 1 d . . . . .
C017 C 0.69291(9) 0.25949(8) 0.38197(8) 0.0188(2) Uani 1 1 d . . . . .
C018 C 0.20761(11) 0.18584(8) 0.38811(8) 0.0228(2) Uani 1 1 d . . . . .
H018 H 0.222800 0.203525 0.322103 0.027 Uiso 1 1 calc R U . . .
C019 C 1.15493(10) 0.03278(8) 0.19994(8) 0.0219(2) Uani 1 1 d . . . . .
H019 H 1.154594 0.077307 0.232802 0.026 Uiso 1 1 calc R U . . .
C01A C 0.21457(9) 0.45645(8) 0.57511(8) 0.0180(2) Uani 1 1 d . . . . .
H01A H 0.223998 0.520281 0.542060 0.022 Uiso 1 1 calc R U . . .
C01B C 0.52683(10) 0.75761(8) 0.07007(9) 0.0237(2) Uani 1 1 d . . . . .
H01B H 0.582971 0.759571 0.097990 0.028 Uiso 1 1 calc R U . . .
C01C C 0.64087(10) 0.34692(8) 0.34300(9) 0.0208(2) Uani 1 1 d . . . . .
C01D C 0.08082(10) 0.67925(8) -0.03977(8) 0.0218(2) Uani 1 1 d . . . . .
H01D H 0.093373 0.719342 -0.100822 0.026 Uiso 1 1 calc R U . . .
C01E C 0.54492(10) 0.81682(8) -0.01912(9) 0.0238(2) Uani 1 1 d . . . . .
H01E H 0.613062 0.860000 -0.052199 0.029 Uiso 1 1 calc R U . . .
C01F C 0.34826(9) 0.47312(7) 0.07647(8) 0.0180(2) Uani 1 1 d . . . . .
H01F H 0.367735 0.500021 0.010436 0.022 Uiso 1 1 calc R U . . .
C01G C 0.20311(10) 0.33724(8) 0.71445(8) 0.0238(2) Uani 1 1 d . . . . .
H01G H 0.200846 0.319431 0.777443 0.029 Uiso 1 1 calc R U . . .
C01H C 0.52837(10) 0.13284(8) 0.39880(9) 0.0243(2) Uani 1 1 d . . . . .
H01H H 0.461150 0.157964 0.436427 0.029 Uiso 1 1 calc R U . . .
C01I C 0.74772(12) -0.04195(8) 0.13367(9) 0.0257(3) Uani 1 1 d . . . . .
H01I H 0.679010 -0.009897 0.155449 0.031 Uiso 1 1 calc R U . . .
C01J C 0.19296(10) 0.27121(8) 0.67169(8) 0.0215(2) Uani 1 1 d . . . . .
H01J H 0.186321 0.207679 0.705033 0.026 Uiso 1 1 calc R U . . .
C01K C 0.68372(11) 0.38825(8) 0.24522(9) 0.0241(2) Uani 1 1 d . . . . .
H01K H 0.746179 0.362542 0.203620 0.029 Uiso 1 1 calc R U . . .
C01L C -0.02236(10) 0.62121(8) 0.00951(8) 0.0234(2) Uani 1 1 d . . . . .
H01L H -0.079605 0.620629 -0.017652 0.028 Uiso 1 1 calc R U . . .
C01M C 0.61058(10) 0.01532(8) 0.31436(9) 0.0238(2) Uani 1 1 d . . . . .
H01M H 0.597151 -0.039202 0.298977 0.029 Uiso 1 1 calc R U . . .
C01N C -0.04152(10) 0.56354(9) 0.09947(8) 0.0238(2) Uani 1 1 d . . . . .
H01N H -0.112070 0.523036 0.134200 0.029 Uiso 1 1 calc R U . . .
C01O C 1.25287(11) -0.01684(8) 0.17391(9) 0.0255(3) Uani 1 1 d . . . . .
H01O H 1.319288 -0.005857 0.188323 0.031 Uiso 1 1 calc R U . . .
C01P C 0.94816(13) -0.13342(8) 0.06558(9) 0.0289(3) Uani 1 1 d . . . . .
H01P H 1.016650 -0.165043 0.041748 0.035 Uiso 1 1 calc R U . . .
C01Q C 0.74205(11) 0.18564(8) 0.52565(9) 0.0256(3) Uani 1 1 d . . . . .
H01Q H 0.806823 0.160706 0.485219 0.031 Uiso 1 1 calc R U . . .
C01R C 0.15796(12) 0.13231(8) 0.58108(9) 0.0275(3) Uani 1 1 d . . . . .
H01R H 0.139697 0.113508 0.647576 0.033 Uiso 1 1 calc R U . . .
C01S C 0.57630(11) 0.27937(8) 0.54672(9) 0.0265(3) Uani 1 1 d . . . . .
C01T C 0.27946(11) 0.74382(9) -0.06130(8) 0.0241(2) Uani 1 1 d . . . . .
C01U C 0.51594(11) 0.05193(8) 0.37295(9) 0.0273(3) Uani 1 1 d . . . . .
H01U H 0.438783 0.021012 0.396939 0.033 Uiso 1 1 calc R U . . .
C01V C 0.75104(13) -0.09914(8) 0.07784(9) 0.0308(3) Uani 1 1 d . . . . .
H01V H 0.685513 -0.105533 0.060769 0.037 Uiso 1 1 calc R U . . .
C01W C 1.15631(12) -0.10130(8) 0.10969(8) 0.0269(3) Uani 1 1 d . . . . .
H01W H 1.157178 -0.147950 0.079138 0.032 Uiso 1 1 calc R U . . .
C01X C 0.85019(13) -0.14748(8) 0.04649(9) 0.0321(3) Uani 1 1 d . . . . .
H01X H 0.850200 -0.190271 0.011849 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.17797(13) 0.09412(8) 0.43862(9) 0.0303(3) Uani 1 1 d . . . . .
H01Y H 0.173895 0.049292 0.407235 0.036 Uiso 1 1 calc R U . . .
C01Z C 0.54863(10) 0.38436(8) 0.40409(10) 0.0264(3) Uani 1 1 d . . . . .
C020 C 0.63641(12) 0.46639(9) 0.20786(10) 0.0307(3) Uani 1 1 d . . . . .
H020 H 0.665191 0.493429 0.141026 0.037 Uiso 1 1 calc R U . . .
C021 C 1.25463(11) -0.08310(8) 0.12649(9) 0.0284(3) Uani 1 1 d . . . . .
H021 H 1.323418 -0.115425 0.105957 0.034 Uiso 1 1 calc R U . . .
C022 C 0.72019(13) 0.16487(9) 0.62153(9) 0.0323(3) Uani 1 1 d . . . . .
H022 H 0.769543 0.125984 0.646584 0.039 Uiso 1 1 calc R U . . .
C023 C 0.50361(11) 0.46439(9) 0.36539(11) 0.0337(3) Uani 1 1 d . . . . .
H023 H 0.442192 0.491252 0.406559 0.040 Uiso 1 1 calc R U . . .
C024 C 0.55528(13) 0.25781(10) 0.64372(10) 0.0354(3) Uani 1 1 d . . . . .
H024 H 0.491098 0.282801 0.684629 0.043 Uiso 1 1 calc R U . . .
C025 C 0.15391(13) 0.06686(8) 0.53584(10) 0.0331(3) Uani 1 1 d . . . . .
H025 H 0.134840 0.003428 0.570569 0.040 Uiso 1 1 calc R U . . .
C026 C 0.62584(13) 0.20111(10) 0.68086(10) 0.0355(3) Uani 1 1 d . . . . .
H026 H 0.609946 0.186875 0.746870 0.043 Uiso 1 1 calc R U . . .
C027 C 0.54663(12) 0.50479(9) 0.26893(11) 0.0355(3) Uani 1 1 d . . . . .
H027 H 0.514897 0.559091 0.243977 0.043 Uiso 1 1 calc R U . . .
C028 C 0.49500(12) 0.33839(10) 0.50889(10) 0.0366(3) Uani 1 1 d . . . . .
H02A H 0.422480 0.299375 0.523357 0.044 Uiso 1 1 calc R U . . .
H02B H 0.470385 0.386704 0.542781 0.044 Uiso 1 1 calc R U . . .
H01C H 0.2593(14) 0.8063(11) -0.0881(11) 0.039(4) Uiso 1 1 d . . . . .
H01S H 0.3241(14) 0.7239(11) -0.1204(12) 0.039(4) 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
C001 C007 1.4127(15) . ?
C001 C00A 1.3934(15) . ?
C001 C00C 1.3959(15) . ?
C002 C00N 1.3976(14) . ?
C002 C00T 1.5524(14) . ?
C002 C01F 1.3740(15) . ?
C003 H003 0.9500 . ?
C003 C009 1.4196(15) . ?
C003 C00D 1.3851(14) . ?
C004 C009 1.3889(14) . ?
C004 C00F 1.3988(14) . ?
C004 C00N 1.4109(15) . ?
C005 C00B 1.4695(14) . ?
C005 C00N 1.3918(14) . ?
C005 C014 1.4188(15) . ?
C006 C008 1.4585(14) . ?
C006 C009 1.4700(14) . ?
C006 C00B 1.4107(15) . ?
C007 C00I 1.3998(15) . ?
C007 C00S 1.3896(16) . ?
C008 C00G 1.4131(14) . ?
C008 C01A 1.4150(16) . ?
C00A C00J 1.4167(15) . ?
C00A C00K 1.4702(15) . ?
C00B C00H 1.4621(14) . ?
C00C C00W 1.3760(15) . ?
C00C C017 1.5402(15) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.4109(15) . ?
C00E C00O 1.3902(14) . ?
C00E C01D 1.4034(16) . ?
C00E C01T 1.5031(16) . ?
C00F C00L 1.3753(15) . ?
C00F C00T 1.5523(14) . ?
C00G C012 1.4527(16) . ?
C00G C01J 1.4117(15) . ?
C00H C012 1.4158(15) . ?
C00H C018 1.4149(16) . ?
C00I C017 1.5525(16) . ?
C00I C01H 1.3770(16) . ?
C00J H00J 0.9500 . ?
C00J C00Z 1.3879(16) . ?
C00K C00Q 1.4090(16) . ?
C00K C00R 1.4586(15) . ?
C00L H00L 0.9500 . ?
C00M C00T 1.5264(14) . ?
C00M C00V 1.3964(15) . ?
C00M C016 1.3920(14) . ?
C00O C00P 1.3980(15) . ?
C00O C00T 1.5237(14) . ?
C00P H00P 0.9500 . ?
C00P C01N 1.3825(16) . ?
C00Q C00S 1.4704(16) . ?
C00Q C011 1.4603(16) . ?
C00R C00Y 1.4178(16) . ?
C00R C019 1.4142(17) . ?
C00S C01M 1.4191(16) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.3770(15) . ?
C00U C01G 1.3960(16) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.3792(16) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.4111(15) . ?
C00X H00X 0.9500 . ?
C00X C016 1.4026(15) . ?
C00X C01E 1.3817(17) . ?
C00Y C015 1.4532(18) . ?
C00Y C01W 1.4081(16) . ?
C00Z H00Z 0.9500 . ?
C010 C017 1.5282(16) . ?
C010 C01Q 1.3995(16) . ?
C010 C01S 1.3922(16) . ?
C011 C015 1.4147(17) . ?
C011 C01I 1.4146(17) . ?
C012 C01R 1.4063(15) . ?
C013 H013 0.9500 . ?
C013 C014 1.3865(15) . ?
C013 C01F 1.4127(15) . ?
C014 H014 0.9500 . ?
C015 C01P 1.4138(17) . ?
C016 C01T 1.5039(16) . ?
C017 C01C 1.5295(15) . ?
C018 H018 0.9500 . ?
C018 C01Y 1.3763(16) . ?
C019 H019 0.9500 . ?
C019 C01O 1.3782(16) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01E 1.3919(16) . ?
C01C C01K 1.3935(17) . ?
C01C C01Z 1.3957(17) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.3790(17) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01J 1.3739(17) . ?
C01H H01H 0.9500 . ?
C01H C01U 1.4122(18) . ?
C01I H01I 0.9500 . ?
C01I C01V 1.3773(17) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C020 1.3861(17) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.3903(16) . ?
C01M H01M 0.9500 . ?
C01M C01U 1.3860(17) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C021 1.3934(19) . ?
C01P H01P 0.9500 . ?
C01P C01X 1.373(2) . ?
C01Q H01Q 0.9500 . ?
C01Q C022 1.3830(17) . ?
C01R H01R 0.9500 . ?
C01R C025 1.3743(19) . ?
C01S C024 1.4017(19) . ?
C01S C028 1.5018(18) . ?
C01T H01C 0.990(16) . ?
C01T H01S 1.007(17) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C01X 1.389(2) . ?
C01W H01W 0.9500 . ?
C01W C021 1.371(2) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C025 1.3950(18) . ?
C01Z C023 1.3993(17) . ?
C01Z C028 1.4975(19) . ?
C020 H020 0.9500 . ?
C020 C027 1.388(2) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C026 1.3864(19) . ?
C023 H023 0.9500 . ?
C023 C027 1.373(2) . ?
C024 H024 0.9500 . ?
C024 C026 1.377(2) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A C001 C007 123.07(10) . . ?
C00A C001 C00C 126.57(10) . . ?
C00C C001 C007 110.36(9) . . ?
C00N C002 C00T 109.10(9) . . ?
C01F C002 C00N 118.25(9) . . ?
C01F C002 C00T 132.65(9) . . ?
C009 C003 H003 120.0 . . ?
C00D C003 H003 120.0 . . ?
C00D C003 C009 120.07(10) . . ?
C009 C004 C00F 126.77(10) . . ?
C009 C004 C00N 122.63(9) . . ?
C00F C004 C00N 110.57(9) . . ?
C00N C005 C00B 115.35(9) . . ?
C00N C005 C014 113.99(9) . . ?
C014 C005 C00B 130.56(9) . . ?
C008 C006 C009 121.24(10) . . ?
C00B C006 C008 118.21(9) . . ?
C00B C006 C009 120.54(9) . . ?
C00I C007 C001 110.55(10) . . ?
C00S C007 C001 122.87(10) . . ?
C00S C007 C00I 126.54(10) . . ?
C00G C008 C006 120.28(10) . . ?
C00G C008 C01A 118.00(10) . . ?
C01A C008 C006 121.33(9) . . ?
C003 C009 C006 129.92(10) . . ?
C004 C009 C003 114.16(9) . . ?
C004 C009 C006 115.67(9) . . ?
C001 C00A C00J 113.90(10) . . ?
C001 C00A C00K 115.42(10) . . ?
C00J C00A C00K 130.31(10) . . ?
C006 C00B C005 119.90(9) . . ?
C006 C00B C00H 118.07(9) . . ?
C00H C00B C005 121.90(10) . . ?
C001 C00C C017 109.08(9) . . ?
C00W C00C C001 118.00(10) . . ?
C00W C00C C017 132.92(10) . . ?
C003 C00D H00D 118.3 . . ?
C003 C00D C00L 123.40(10) . . ?
C00L C00D H00D 118.3 . . ?
C00O C00E C01D 118.92(10) . . ?
C00O C00E C01T 122.54(10) . . ?
C01D C00E C01T 118.53(10) . . ?
C004 C00F C00T 108.96(9) . . ?
C00L C00F C004 117.77(10) . . ?
C00L C00F C00T 133.24(9) . . ?
C008 C00G C012 118.93(10) . . ?
C01J C00G C008 119.05(10) . . ?
C01J C00G C012 121.99(10) . . ?
C012 C00H C00B 120.17(10) . . ?
C018 C00H C00B 121.37(10) . . ?
C018 C00H C012 117.91(10) . . ?
C007 C00I C017 108.49(9) . . ?
C01H C00I C007 118.05(11) . . ?
C01H C00I C017 133.45(10) . . ?
C00A C00J H00J 119.8 . . ?
C00Z C00J C00A 120.43(10) . . ?
C00Z C00J H00J 119.8 . . ?
C00Q C00K C00A 119.91(10) . . ?
C00Q C00K C00R 118.35(10) . . ?
C00R C00K C00A 121.69(10) . . ?
C00D C00L H00L 121.1 . . ?
C00F C00L C00D 117.72(9) . . ?
C00F C00L H00L 121.1 . . ?
C00V C00M C00T 117.79(9) . . ?
C016 C00M C00T 122.98(10) . . ?
C016 C00M C00V 119.18(10) . . ?
C002 C00N C004 110.43(9) . . ?
C005 C00N C002 126.43(10) . . ?
C005 C00N C004 123.13(10) . . ?
C00E C00O C00P 119.09(10) . . ?
C00E C00O C00T 122.69(9) . . ?
C00P C00O C00T 118.14(9) . . ?
C00O C00P H00P 119.3 . . ?
C01N C00P C00O 121.36(11) . . ?
C01N C00P H00P 119.3 . . ?
C00K C00Q C00S 120.86(10) . . ?
C00K C00Q C011 117.99(10) . . ?
C011 C00Q C00S 121.14(10) . . ?
C00Y C00R C00K 120.64(10) . . ?
C019 C00R C00K 121.12(10) . . ?
C019 C00R C00Y 117.89(10) . . ?
C007 C00S C00Q 115.25(10) . . ?
C007 C00S C01M 114.04(10) . . ?
C01M C00S C00Q 130.49(10) . . ?
C00F C00T C002 100.80(8) . . ?
C00M C00T C002 109.34(8) . . ?
C00M C00T C00F 110.08(9) . . ?
C00O C00T C002 109.61(8) . . ?
C00O C00T C00F 112.96(8) . . ?
C00O C00T C00M 113.30(8) . . ?
C01A C00U H00U 120.0 . . ?
C01A C00U C01G 120.09(11) . . ?
C01G C00U H00U 120.0 . . ?
C00M C00V H00V 119.2 . . ?
C01B C00V C00M 121.54(10) . . ?
C01B C00V H00V 119.2 . . ?
C00C C00W H00W 121.2 . . ?
C00C C00W C00Z 117.66(10) . . ?
C00Z C00W H00W 121.2 . . ?
C016 C00X H00X 119.3 . . ?
C01E C00X H00X 119.3 . . ?
C01E C00X C016 121.31(10) . . ?
C00R C00Y C015 119.12(10) . . ?
C01W C00Y C00R 118.81(11) . . ?
C01W C00Y C015 122.05(11) . . ?
C00J C00Z C00W 123.05(10) . . ?
C00J C00Z H00Z 118.5 . . ?
C00W C00Z H00Z 118.5 . . ?
C01Q C010 C017 119.77(10) . . ?
C01S C010 C017 121.18(10) . . ?
C01S C010 C01Q 118.97(11) . . ?
C015 C011 C00Q 120.76(11) . . ?
C01I C011 C00Q 120.78(11) . . ?
C01I C011 C015 118.13(11) . . ?
C00H C012 C00G 119.36(10) . . ?
C01R C012 C00G 121.45(10) . . ?
C01R C012 C00H 119.19(11) . . ?
C014 C013 H013 118.3 . . ?
C014 C013 C01F 123.30(10) . . ?
C01F C013 H013 118.3 . . ?
C005 C014 H014 119.9 . . ?
C013 C014 C005 120.25(10) . . ?
C013 C014 H014 119.9 . . ?
C011 C015 C00Y 119.04(10) . . ?
C01P C015 C00Y 122.18(11) . . ?
C01P C015 C011 118.77(12) . . ?
C00M C016 C00X 118.94(11) . . ?
C00M C016 C01T 122.09(10) . . ?
C00X C016 C01T 118.96(10) . . ?
C00C C017 C00I 101.30(9) . . ?
C010 C017 C00C 110.41(9) . . ?
C010 C017 C00I 109.68(9) . . ?
C010 C017 C01C 112.74(9) . . ?
C01C C017 C00C 111.82(9) . . ?
C01C C017 C00I 110.29(9) . . ?
C00H C018 H018 119.2 . . ?
C01Y C018 C00H 121.57(11) . . ?
C01Y C018 H018 119.2 . . ?
C00R C019 H019 119.2 . . ?
C01O C019 C00R 121.55(11) . . ?
C01O C019 H019 119.2 . . ?
C008 C01A H01A 119.2 . . ?
C00U C01A C008 121.56(10) . . ?
C00U C01A H01A 119.2 . . ?
C00V C01B H01B 120.3 . . ?
C00V C01B C01E 119.46(11) . . ?
C01E C01B H01B 120.3 . . ?
C01K C01C C017 119.68(10) . . ?
C01K C01C C01Z 119.57(11) . . ?
C01Z C01C C017 120.72(11) . . ?
C00E C01D H01D 119.2 . . ?
C01L C01D C00E 121.69(11) . . ?
C01L C01D H01D 119.2 . . ?
C00X C01E C01B 119.55(10) . . ?
C00X C01E H01E 120.2 . . ?
C01B C01E H01E 120.2 . . ?
C002 C01F C013 117.41(10) . . ?
C002 C01F H01F 121.3 . . ?
C013 C01F H01F 121.3 . . ?
C00U C01G H01G 120.2 . . ?
C01J C01G C00U 119.56(10) . . ?
C01J C01G H01G 120.2 . . ?
C00I C01H H01H 121.3 . . ?
C00I C01H C01U 117.44(11) . . ?
C01U C01H H01H 121.3 . . ?
C011 C01I H01I 119.3 . . ?
C01V C01I C011 121.41(12) . . ?
C01V C01I H01I 119.3 . . ?
C00G C01J H01J 119.2 . . ?
C01G C01J C00G 121.54(10) . . ?
C01G C01J H01J 119.2 . . ?
C01C C01K H01K 119.6 . . ?
C020 C01K C01C 120.87(12) . . ?
C020 C01K H01K 119.6 . . ?
C01D C01L H01L 120.4 . . ?
C01D C01L C01N 119.15(11) . . ?
C01N C01L H01L 120.4 . . ?
C00S C01M H01M 119.9 . . ?
C01U C01M C00S 120.26(11) . . ?
C01U C01M H01M 119.9 . . ?
C00P C01N C01L 119.78(11) . . ?
C00P C01N H01N 120.1 . . ?
C01L C01N H01N 120.1 . . ?
C019 C01O H01O 119.9 . . ?
C019 C01O C021 120.10(12) . . ?
C021 C01O H01O 119.9 . . ?
C015 C01P H01P 119.4 . . ?
C01X C01P C015 121.29(12) . . ?
C01X C01P H01P 119.4 . . ?
C010 C01Q H01Q 119.4 . . ?
C022 C01Q C010 121.27(12) . . ?
C022 C01Q H01Q 119.4 . . ?
C012 C01R H01R 119.2 . . ?
C025 C01R C012 121.57(11) . . ?
C025 C01R H01R 119.2 . . ?
C010 C01S C024 119.14(12) . . ?
C010 C01S C028 120.71(12) . . ?
C024 C01S C028 120.11(11) . . ?
C00E C01T C016 115.30(9) . . ?
C00E C01T H01C 110.1(9) . . ?
C00E C01T H01S 109.1(9) . . ?
C016 C01T H01C 111.2(10) . . ?
C016 C01T H01S 108.4(9) . . ?
H01C C01T H01S 101.9(13) . . ?
C01H C01U H01U 118.3 . . ?
C01M C01U C01H 123.33(11) . . ?
C01M C01U H01U 118.3 . . ?
C01I C01V H01V 120.0 . . ?
C01I C01V C01X 120.00(13) . . ?
C01X C01V H01V 120.0 . . ?
C00Y C01W H01W 119.1 . . ?
C021 C01W C00Y 121.88(12) . . ?
C021 C01W H01W 119.1 . . ?
C01P C01X C01V 120.01(12) . . ?
C01P C01X H01X 120.0 . . ?
C01V C01X H01X 120.0 . . ?
C018 C01Y H01Y 119.9 . . ?
C018 C01Y C025 120.12(12) . . ?
C025 C01Y H01Y 119.9 . . ?
C01C C01Z C023 118.83(12) . . ?
C01C C01Z C028 121.08(11) . . ?
C023 C01Z C028 120.06(11) . . ?
C01K C020 H020 120.3 . . ?
C01K C020 C027 119.44(13) . . ?
C027 C020 H020 120.3 . . ?
C01O C021 H021 120.3 . . ?
C01W C021 C01O 119.50(11) . . ?
C01W C021 H021 120.3 . . ?
C01Q C022 H022 120.2 . . ?
C01Q C022 C026 119.62(12) . . ?
C026 C022 H022 120.2 . . ?
C01Z C023 H023 119.4 . . ?
C027 C023 C01Z 121.17(12) . . ?
C027 C023 H023 119.4 . . ?
C01S C024 H024 119.4 . . ?
C026 C024 C01S 121.28(12) . . ?
C026 C024 H024 119.4 . . ?
C01R C025 C01Y 119.60(11) . . ?
C01R C025 H025 120.2 . . ?
C01Y C025 H025 120.2 . . ?
C022 C026 H026 120.1 . . ?
C024 C026 C022 119.72(13) . . ?
C024 C026 H026 120.1 . . ?
C020 C027 H027 120.0 . . ?
C023 C027 C020 120.09(12) . . ?
C023 C027 H027 120.0 . . ?
C01S C028 H02A 108.7 . . ?
C01S C028 H02B 108.7 . . ?
C01Z C028 C01S 114.42(10) . . ?
C01Z C028 H02A 108.7 . . ?
C01Z C028 H02B 108.7 . . ?
H02A C028 H02B 107.6 . . ?

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
C001 C007 C00I C017 1.26(12) . . . . ?
C001 C007 C00I C01H -178.08(10) . . . . ?
C001 C007 C00S C00Q 0.45(15) . . . . ?
C001 C007 C00S C01M 175.59(10) . . . . ?
C001 C00A C00J C00Z 3.78(15) . . . . ?
C001 C00A C00K C00Q 13.89(14) . . . . ?
C001 C00A C00K C00R -163.44(9) . . . . ?
C001 C00C C00W C00Z 0.75(15) . . . . ?
C001 C00C C017 C00I -3.93(11) . . . . ?
C001 C00C C017 C010 112.22(10) . . . . ?
C001 C00C C017 C01C -121.38(10) . . . . ?
C003 C00D C00L C00F 1.29(16) . . . . ?
C004 C00F C00L C00D 0.56(15) . . . . ?
C004 C00F C00T C002 1.62(11) . . . . ?
C004 C00F C00T C00M -113.77(9) . . . . ?
C004 C00F C00T C00O 118.48(10) . . . . ?
C005 C00B C00H C012 171.07(10) . . . . ?
C005 C00B C00H C018 -17.66(15) . . . . ?
C006 C008 C00G C012 -0.63(15) . . . . ?
C006 C008 C00G C01J 177.59(9) . . . . ?
C006 C008 C01A C00U -176.69(10) . . . . ?
C006 C00B C00H C012 -13.01(15) . . . . ?
C006 C00B C00H C018 158.27(10) . . . . ?
C007 C001 C00A C00J 172.61(10) . . . . ?
C007 C001 C00A C00K -1.16(15) . . . . ?
C007 C001 C00C C00W -174.78(10) . . . . ?
C007 C001 C00C C017 5.00(12) . . . . ?
C007 C00I C017 C00C 1.59(11) . . . . ?
C007 C00I C017 C010 -115.11(10) . . . . ?
C007 C00I C017 C01C 120.14(10) . . . . ?
C007 C00I C01H C01U 1.20(17) . . . . ?
C007 C00S C01M C01U 4.44(16) . . . . ?
C008 C006 C009 C003 -17.34(17) . . . . ?
C008 C006 C009 C004 168.86(9) . . . . ?
C008 C006 C00B C005 -158.80(9) . . . . ?
C008 C006 C00B C00H 25.19(14) . . . . ?
C008 C00G C012 C00H 13.03(15) . . . . ?
C008 C00G C012 C01R -166.85(10) . . . . ?
C008 C00G C01J C01G -1.82(16) . . . . ?
C009 C003 C00D C00L -0.53(16) . . . . ?
C009 C004 C00F C00L -3.47(17) . . . . ?
C009 C004 C00F C00T 174.48(10) . . . . ?
C009 C004 C00N C002 -173.94(10) . . . . ?
C009 C004 C00N C005 6.59(16) . . . . ?
C009 C006 C008 C00G 162.53(9) . . . . ?
C009 C006 C008 C01A -24.79(15) . . . . ?
C009 C006 C00B C005 19.94(15) . . . . ?
C009 C006 C00B C00H -156.06(9) . . . . ?
C00A C001 C007 C00I 176.10(10) . . . . ?
C00A C001 C007 C00S -6.03(16) . . . . ?
C00A C001 C00C C00W 5.13(17) . . . . ?
C00A C001 C00C C017 -175.09(10) . . . . ?
C00A C00J C00Z C00W 1.45(17) . . . . ?
C00A C00K C00Q C00S -20.05(15) . . . . ?
C00A C00K C00Q C011 158.75(9) . . . . ?
C00A C00K C00R C00Y -168.19(10) . . . . ?
C00A C00K C00R C019 18.67(15) . . . . ?
C00B C005 C00N C002 -176.16(10) . . . . ?
C00B C005 C00N C004 3.22(15) . . . . ?
C00B C005 C014 C013 179.30(11) . . . . ?
C00B C006 C008 C00G -18.74(15) . . . . ?
C00B C006 C008 C01A 153.95(10) . . . . ?
C00B C006 C009 C003 163.96(11) . . . . ?
C00B C006 C009 C004 -9.85(14) . . . . ?
C00B C00H C012 C00G -6.32(15) . . . . ?
C00B C00H C012 C01R 173.57(10) . . . . ?
C00B C00H C018 C01Y -173.80(11) . . . . ?
C00C C001 C007 C00I -3.99(13) . . . . ?
C00C C001 C007 C00S 173.89(10) . . . . ?
C00C C001 C00A C00J -7.29(16) . . . . ?
C00C C001 C00A C00K 178.95(10) . . . . ?
C00C C00W C00Z C00J -3.86(17) . . . . ?
C00C C017 C01C C01K 34.58(15) . . . . ?
C00C C017 C01C C01Z -147.19(11) . . . . ?
C00D C003 C009 C004 -1.96(15) . . . . ?
C00D C003 C009 C006 -175.83(10) . . . . ?
C00E C00O C00P C01N 0.80(17) . . . . ?
C00E C00O C00T C002 -112.55(11) . . . . ?
C00E C00O C00T C00F 135.92(10) . . . . ?
C00E C00O C00T C00M 9.88(14) . . . . ?
C00E C01D C01L C01N 0.95(17) . . . . ?
C00F C004 C009 C003 4.09(16) . . . . ?
C00F C004 C009 C006 178.88(10) . . . . ?
C00F C004 C00N C002 4.17(12) . . . . ?
C00F C004 C00N C005 -175.29(10) . . . . ?
C00G C008 C01A C00U -3.84(15) . . . . ?
C00G C012 C01R C025 179.72(12) . . . . ?
C00H C012 C01R C025 -0.16(18) . . . . ?
C00H C018 C01Y C025 0.8(2) . . . . ?
C00I C007 C00S C00Q 177.97(10) . . . . ?
C00I C007 C00S C01M -6.89(16) . . . . ?
C00I C017 C01C C01K -77.33(13) . . . . ?
C00I C017 C01C C01Z 100.90(12) . . . . ?
C00I C01H C01U C01M -3.29(19) . . . . ?
C00J C00A C00K C00Q -158.63(11) . . . . ?
C00J C00A C00K C00R 24.05(17) . . . . ?
C00K C00A C00J C00Z 176.39(11) . . . . ?
C00K C00Q C00S C007 12.48(15) . . . . ?
C00K C00Q C00S C01M -161.69(11) . . . . ?
C00K C00Q C011 C015 17.25(15) . . . . ?
C00K C00Q C011 C01I -155.97(10) . . . . ?
C00K C00R C00Y C015 2.45(15) . . . . ?
C00K C00R C00Y C01W -178.85(10) . . . . ?
C00K C00R C019 C01O 178.11(10) . . . . ?
C00L C00F C00T C002 179.12(11) . . . . ?
C00L C00F C00T C00M 63.74(15) . . . . ?
C00L C00F C00T C00O -64.02(15) . . . . ?
C00M C00V C01B C01E 1.58(18) . . . . ?
C00M C016 C01T C00E 7.31(16) . . . . ?
C00N C002 C00T C00F 0.82(11) . . . . ?
C00N C002 C00T C00M 116.75(10) . . . . ?
C00N C002 C00T C00O -118.49(9) . . . . ?
C00N C002 C01F C013 -1.27(15) . . . . ?
C00N C004 C009 C003 -178.11(10) . . . . ?
C00N C004 C009 C006 -3.32(15) . . . . ?
C00N C004 C00F C00L 178.52(9) . . . . ?
C00N C004 C00F C00T -3.54(12) . . . . ?
C00N C005 C00B C006 -16.17(14) . . . . ?
C00N C005 C00B C00H 159.68(10) . . . . ?
C00N C005 C014 C013 -4.58(15) . . . . ?
C00O C00E C01D C01L -1.21(17) . . . . ?
C00O C00E C01T C016 -6.42(16) . . . . ?
C00O C00P C01N C01L -1.07(18) . . . . ?
C00P C00O C00T C002 64.15(12) . . . . ?
C00P C00O C00T C00F -47.37(13) . . . . ?
C00P C00O C00T C00M -173.42(9) . . . . ?
C00Q C00K C00R C00Y 14.44(15) . . . . ?
C00Q C00K C00R C019 -158.70(10) . . . . ?
C00Q C00S C01M C01U 178.66(11) . . . . ?
C00Q C011 C015 C00Y -0.42(15) . . . . ?
C00Q C011 C015 C01P 179.88(10) . . . . ?
C00Q C011 C01I C01V 178.15(10) . . . . ?
C00R C00K C00Q C00S 157.36(10) . . . . ?
C00R C00K C00Q C011 -23.83(14) . . . . ?
C00R C00Y C015 C011 -9.30(15) . . . . ?
C00R C00Y C015 C01P 170.38(10) . . . . ?
C00R C00Y C01W C021 2.24(17) . . . . ?
C00R C019 C01O C021 -0.62(17) . . . . ?
C00S C007 C00I C017 -176.52(10) . . . . ?
C00S C007 C00I C01H 4.15(17) . . . . ?
C00S C00Q C011 C015 -163.95(10) . . . . ?
C00S C00Q C011 C01I 22.83(15) . . . . ?
C00S C01M C01U C01H 0.29(19) . . . . ?
C00T C002 C00N C004 -2.99(12) . . . . ?
C00T C002 C00N C005 176.45(10) . . . . ?
C00T C002 C01F C013 177.81(10) . . . . ?
C00T C00F C00L C00D -176.77(10) . . . . ?
C00T C00M C00V C01B 176.83(10) . . . . ?
C00T C00M C016 C00X -178.28(9) . . . . ?
C00T C00M C016 C01T 0.59(16) . . . . ?
C00T C00O C00P C01N -176.02(10) . . . . ?
C00U C01G C01J C00G -2.06(17) . . . . ?
C00V C00M C00T C002 -63.96(12) . . . . ?
C00V C00M C00T C00F 45.90(12) . . . . ?
C00V C00M C00T C00O 173.46(9) . . . . ?
C00V C00M C016 C00X -0.75(15) . . . . ?
C00V C00M C016 C01T 178.12(10) . . . . ?
C00V C01B C01E C00X -0.74(18) . . . . ?
C00W C00C C017 C00I 175.80(12) . . . . ?
C00W C00C C017 C010 -68.04(15) . . . . ?
C00W C00C C017 C01C 58.35(16) . . . . ?
C00X C016 C01T C00E -173.82(10) . . . . ?
C00Y C00R C019 C01O 4.79(16) . . . . ?
C00Y C015 C01P C01X -176.38(11) . . . . ?
C00Y C01W C021 C01O 1.99(18) . . . . ?
C010 C017 C01C C01K 159.69(10) . . . . ?
C010 C017 C01C C01Z -22.08(15) . . . . ?
C010 C01Q C022 C026 0.0(2) . . . . ?
C010 C01S C024 C026 -0.1(2) . . . . ?
C010 C01S C028 C01Z -23.56(19) . . . . ?
C011 C00Q C00S C007 -166.29(9) . . . . ?
C011 C00Q C00S C01M 19.55(17) . . . . ?
C011 C015 C01P C01X 3.30(17) . . . . ?
C011 C01I C01V C01X 0.88(18) . . . . ?
C012 C00G C01J C01G 176.34(10) . . . . ?
C012 C00H C018 C01Y -2.33(17) . . . . ?
C012 C01R C025 C01Y -1.4(2) . . . . ?
C014 C005 C00B C006 159.90(11) . . . . ?
C014 C005 C00B C00H -24.25(17) . . . . ?
C014 C005 C00N C002 7.11(16) . . . . ?
C014 C005 C00N C004 -173.52(10) . . . . ?
C014 C013 C01F C002 3.43(17) . . . . ?
C015 C00Y C01W C021 -179.09(11) . . . . ?
C015 C011 C01I C01V 4.75(17) . . . . ?
C015 C01P C01X C01V 2.39(18) . . . . ?
C016 C00M C00T C002 113.60(11) . . . . ?
C016 C00M C00T C00F -136.54(10) . . . . ?
C016 C00M C00T C00O -8.98(14) . . . . ?
C016 C00M C00V C01B -0.82(17) . . . . ?
C016 C00X C01E C01B -0.84(18) . . . . ?
C017 C00C C00W C00Z -178.96(11) . . . . ?
C017 C00I C01H C01U -177.93(12) . . . . ?
C017 C010 C01Q C022 -176.40(11) . . . . ?
C017 C010 C01S C024 176.43(11) . . . . ?
C017 C010 C01S C028 -1.27(18) . . . . ?
C017 C01C C01K C020 178.62(11) . . . . ?
C017 C01C C01Z C023 -179.95(11) . . . . ?
C017 C01C C01Z C028 -2.21(18) . . . . ?
C018 C00H C012 C00G -177.89(10) . . . . ?
C018 C00H C012 C01R 1.99(16) . . . . ?
C018 C01Y C025 C01R 1.1(2) . . . . ?
C019 C00R C00Y C015 175.80(10) . . . . ?
C019 C00R C00Y C01W -5.50(15) . . . . ?
C019 C01O C021 C01W -2.83(17) . . . . ?
C01A C008 C00G C012 -173.55(9) . . . . ?
C01A C008 C00G C01J 4.67(15) . . . . ?
C01A C00U C01G C01J 2.97(17) . . . . ?
C01C C01K C020 C027 1.16(19) . . . . ?
C01C C01Z C023 C027 1.6(2) . . . . ?
C01C C01Z C028 C01S 25.37(19) . . . . ?
C01D C00E C00O C00P 0.32(16) . . . . ?
C01D C00E C00O C00T 176.99(10) . . . . ?
C01D C00E C01T C016 174.18(10) . . . . ?
C01D C01L C01N C00P 0.19(18) . . . . ?
C01E C00X C016 C00M 1.59(16) . . . . ?
C01E C00X C016 C01T -177.32(11) . . . . ?
C01F C002 C00N C004 176.29(10) . . . . ?
C01F C002 C00N C005 -4.26(17) . . . . ?
C01F C002 C00T C00F -178.33(11) . . . . ?
C01F C002 C00T C00M -62.39(15) . . . . ?
C01F C002 C00T C00O 62.36(15) . . . . ?
C01F C013 C014 C005 -0.32(17) . . . . ?
C01G C00U C01A C008 0.02(16) . . . . ?
C01H C00I C017 C00C -179.22(12) . . . . ?
C01H C00I C017 C010 64.09(16) . . . . ?
C01H C00I C017 C01C -60.66(16) . . . . ?
C01I C011 C015 C00Y 172.98(10) . . . . ?
C01I C011 C015 C01P -6.71(15) . . . . ?
C01I C01V C01X C01P -4.50(18) . . . . ?
C01J C00G C012 C00H -165.13(10) . . . . ?
C01J C00G C012 C01R 14.99(17) . . . . ?
C01K C01C C01Z C023 -1.72(18) . . . . ?
C01K C01C C01Z C028 176.02(12) . . . . ?
C01K C020 C027 C023 -1.3(2) . . . . ?
C01Q C010 C017 C00C -33.52(14) . . . . ?
C01Q C010 C017 C00I 77.28(13) . . . . ?
C01Q C010 C017 C01C -159.39(11) . . . . ?
C01Q C010 C01S C024 -0.31(18) . . . . ?
C01Q C010 C01S C028 -178.01(12) . . . . ?
C01Q C022 C026 C024 -0.4(2) . . . . ?
C01S C010 C017 C00C 149.77(11) . . . . ?
C01S C010 C017 C00I -99.43(12) . . . . ?
C01S C010 C017 C01C 23.89(15) . . . . ?
C01S C010 C01Q C022 0.39(19) . . . . ?
C01S C024 C026 C022 0.4(2) . . . . ?
C01T C00E C00O C00P -179.08(10) . . . . ?
C01T C00E C00O C00T -2.41(16) . . . . ?
C01T C00E C01D C01L 178.22(11) . . . . ?
C01W C00Y C015 C011 172.04(10) . . . . ?
C01W C00Y C015 C01P -8.28(17) . . . . ?
C01Z C01C C01K C020 0.38(18) . . . . ?
C01Z C023 C027 C020 0.0(2) . . . . ?
C023 C01Z C028 C01S -156.92(13) . . . . ?
C024 C01S C028 C01Z 158.77(13) . . . . ?
C028 C01S C024 C026 177.61(14) . . . . ?
C028 C01Z C023 C027 -176.19(13) . . . . ?

_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 2.972
_oxdiff_exptl_absorpt_empirical_full_min 0.556
